iterations/neb1_max2_image01_iter16_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.27 23:34:39
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 10 2.77 11 2.77 3 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 25 2.80
19 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 16 2.77 10 2.77 1 2.77 18 2.79 20 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80
32 2.80
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 2 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80
20 2.80
11 0.661 0.913 0.001- 10 2.77 2 2.77 1 2.77 13 2.77 15 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 28 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 13 2.77 14 2.77 16 2.77 31 2.80 21 2.80
22 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 28 2.77 30 2.77 18 2.77
20 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 24 2.77 25 2.77 29 2.77 44 2.77
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.080- 34 2.75 24 2.77 36 2.77 18 2.77 28 2.77 22 2.77 27 2.77 17 2.77
35 2.78 16 2.79 5 2.79 10 2.80
21 0.495 0.996 0.080- 38 2.77 19 2.77 23 2.77 30 2.77 17 2.77 37 2.77 39 2.77 31 2.77
22 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.246 0.080- 27 2.76 31 2.76 33 2.76 35 2.76 39 2.77 20 2.77 23 2.77 24 2.77
21 2.77 15 2.80 16 2.81 8 2.81
23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 39 2.78 26 2.78
46 2.78 8 2.79 4 2.80 2 2.80
24 0.995 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 22 2.77 18 2.77 32 2.78
29 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 27 2.77 29 2.77 19 2.78
26 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 47 2.77 27 2.77 19 2.78 25 2.78
23 2.78 4 2.79 3 2.79 12 2.80
27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 28 2.77 26 2.77
33 2.79 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 20 2.77 17 2.77 47 2.77 40 2.77 26 2.77 30 2.77 32 2.77
27 2.77 9 2.79 10 2.80 12 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 31 2.77 25 2.77 48 2.78
24 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 21 2.77 37 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 22 2.76 33 2.77 27 2.77 30 2.77 25 2.77 21 2.77 29 2.77
37 2.77 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.75 48 2.77 26 2.77 29 2.77 46 2.77 28 2.77 30 2.77 23 2.78
24 2.78 6 2.80 9 2.80 4 2.80
33 0.329 0.329 0.158- 49 2.76 22 2.76 31 2.77 37 2.77 39 2.77 43 2.77 34 2.77 35 2.77
42 2.77 27 2.79 51 2.80 50 2.81
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 53 2.78
47 2.78 43 2.78 55 2.80 51 2.81
35 0.079 0.329 0.158- 22 2.76 39 2.77 44 2.77 34 2.77 24 2.77 46 2.77 36 2.77 33 2.77
51 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 20 2.77 34 2.77 44 2.77 35 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 39 2.77 33 2.77 38 2.77 30 2.77 21 2.77 42 2.77 31 2.77
48 2.78 52 2.80 56 2.80 50 2.80
38 0.578 0.829 0.158- 21 2.77 41 2.77 37 2.77 17 2.77 45 2.77 40 2.77 39 2.77 19 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.080 0.158- 45 2.76 35 2.77 22 2.77 37 2.77 46 2.77 21 2.77 33 2.77 38 2.77
23 2.78 61 2.80 50 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 47 2.77 28 2.77 38 2.77 34 2.78
55 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 36 2.76 19 2.76 62 2.76 25 2.77 38 2.77 43 2.77 42 2.77
44 2.78 60 2.79 45 2.80 64 2.82
42 0.579 0.329 0.157- 29 2.75 31 2.76 48 2.77 25 2.77 37 2.77 44 2.77 33 2.77 41 2.77
43 2.78 49 2.79 60 2.79 52 2.82
43 0.329 0.579 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.77 47 2.78 42 2.78 34 2.78
45 2.78 53 2.79 62 2.79 49 2.80
44 0.830 0.328 0.157- 24 2.75 46 2.75 29 2.76 48 2.77 35 2.77 36 2.77 60 2.77 42 2.77
18 2.77 41 2.78 58 2.81 59 2.82
45 0.327 0.831 0.157- 23 2.75 46 2.75 39 2.76 19 2.76 62 2.76 26 2.77 47 2.77 38 2.77
43 2.78 41 2.80 63 2.82 61 2.82
46 0.078 0.079 0.158- 44 2.75 45 2.75 35 2.77 32 2.77 39 2.77 24 2.77 47 2.77 48 2.77
23 2.78 63 2.80 57 2.80 59 2.81
47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.76 45 2.77 46 2.77 28 2.77 40 2.77 26 2.77
43 2.78 34 2.78 63 2.81 54 2.82
48 0.828 0.079 0.158- 47 2.76 42 2.77 44 2.77 32 2.77 40 2.77 46 2.77 30 2.77 37 2.78
29 2.78 52 2.80 54 2.80 59 2.80
49 0.412 0.412 0.235- 66 2.72 33 2.76 52 2.78 50 2.78 42 2.79 53 2.79 51 2.79 60 2.80
43 2.80 62 2.81
50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 52 2.78 49 2.78 51 2.79 39 2.80 37 2.80
33 2.81
51 0.159 0.413 0.236- 58 2.76 57 2.77 55 2.77 35 2.78 49 2.79 50 2.79 53 2.79 33 2.80
34 2.81
52 0.662 0.162 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.79 48 2.80 37 2.80
42 2.82
53 0.161 0.664 0.235- 47 2.75 54 2.76 68 2.76 63 2.76 34 2.78 43 2.79 49 2.79 55 2.79
62 2.79 51 2.79
54 0.911 0.912 0.237- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.82
55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 51 2.77 58 2.78 40 2.78 36 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 64 2.77 61 2.77 52 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.162 0.237- 63 2.76 61 2.76 59 2.77 50 2.77 51 2.77 58 2.77 46 2.80 39 2.81
35 2.81
58 0.911 0.412 0.237- 60 2.74 51 2.76 59 2.77 64 2.77 57 2.77 55 2.78 35 2.80 44 2.81
36 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81
44 2.82
60 0.664 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 52 2.79 41 2.79 42 2.79 49 2.80
62 2.80
61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80
45 2.82
62 0.412 0.666 0.234- 66 2.26 61 2.74 64 2.75 45 2.76 63 2.76 41 2.76 43 2.79 53 2.79
60 2.80 49 2.81
63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 53 2.76 61 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.663 0.237- 62 2.75 55 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81
41 2.82
65 0.540 0.404 0.320- 69 1.00 66 1.55
66 0.452 0.557 0.303- 69 0.94 65 1.55 62 2.26 49 2.72
67 0.251 0.502 0.327- 70 0.97 68 1.54
68 0.105 0.634 0.325- 70 0.97 67 1.54 53 2.76
69 0.443 0.484 0.317- 66 0.94 65 1.00
70 0.152 0.533 0.322- 68 0.97 67 0.97
71 0.595 0.386 0.383-
72 0.333 0.517 0.399-
73 0.475 0.407 0.407-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660951730 0.663123570 0.000622870
0.411158790 0.913054190 0.000460150
0.411111670 0.663143150 0.000523520
0.160874640 0.913184170 0.000686460
0.911028940 0.412928890 0.000677750
0.911319160 0.162762620 0.000966670
0.661234090 0.412898670 0.000653610
0.161214890 0.163168120 0.000807650
0.910926090 0.913060940 0.000828220
0.910678880 0.663181950 0.000495030
0.660991180 0.912907880 0.000687070
0.160856910 0.663129900 0.000385280
0.661209440 0.162632810 0.000834200
0.411269380 0.412774410 0.000541370
0.411147020 0.162866560 0.000961270
0.161117880 0.412808380 0.000652130
0.744577900 0.745960960 0.079758350
0.745041110 0.495729930 0.079605530
0.494692950 0.746321300 0.079535570
0.994699470 0.495955840 0.079502540
0.494814720 0.995876370 0.079912050
0.245205790 0.246465380 0.080178530
0.244724240 0.996688510 0.079543940
0.995401860 0.246002540 0.079948500
0.494919220 0.495829020 0.079308010
0.244449250 0.746150110 0.079279430
0.244795800 0.495798050 0.079332980
0.994553200 0.745851130 0.079503560
0.745036080 0.245587780 0.079738330
0.744493870 0.995941930 0.079970100
0.494679590 0.245986850 0.079903090
0.994804290 0.995858610 0.080057200
0.328629140 0.329274320 0.157836450
0.077934490 0.578852630 0.156710040
0.078627420 0.328966350 0.157801750
0.828185370 0.578489900 0.157290030
0.578041820 0.079035090 0.157860460
0.578060760 0.829193030 0.157625120
0.328038060 0.079532520 0.157788760
0.827891280 0.829654030 0.157413720
0.579026980 0.578908540 0.156828320
0.579212840 0.328522530 0.157009070
0.328508900 0.579406720 0.156344390
0.829708340 0.327747110 0.157289180
0.326975630 0.831316830 0.156664620
0.078217720 0.079430150 0.157814630
0.077876070 0.829674740 0.157280680
0.828442700 0.078951100 0.157825980
0.411721040 0.411958030 0.235292590
0.411652020 0.161162710 0.237180360
0.159388170 0.412787240 0.236363600
0.662039900 0.161657170 0.236800000
0.160927870 0.664000780 0.234603610
0.911126150 0.912487170 0.237058750
0.909702810 0.663286820 0.235630480
0.661330110 0.912391920 0.237049010
0.161369190 0.161816780 0.237184690
0.911214860 0.412092030 0.236789700
0.911755030 0.161825690 0.237177880
0.663918320 0.411933090 0.235393830
0.411375080 0.913082540 0.236822660
0.412043270 0.665634550 0.234351940
0.161479000 0.913019920 0.236788400
0.661690880 0.662635390 0.236737470
0.540460840 0.403853510 0.319561220
0.451532580 0.556895830 0.303208830
0.250595960 0.502395010 0.326562030
0.104758670 0.633690950 0.325201420
0.443377050 0.484408250 0.316641200
0.152478990 0.532991250 0.321971750
0.595054370 0.386060650 0.382532590
0.332815600 0.516680050 0.398510400
0.474998850 0.406986020 0.407122790
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66095173 0.66312357 0.00062287
0.41115879 0.91305419 0.00046015
0.41111167 0.66314315 0.00052352
0.16087464 0.91318417 0.00068646
0.91102894 0.41292889 0.00067775
0.91131916 0.16276262 0.00096667
0.66123409 0.41289867 0.00065361
0.16121489 0.16316812 0.00080765
0.91092609 0.91306094 0.00082822
0.91067888 0.66318195 0.00049503
0.66099118 0.91290788 0.00068707
0.16085691 0.66312990 0.00038528
0.66120944 0.16263281 0.00083420
0.41126938 0.41277441 0.00054137
0.41114702 0.16286656 0.00096127
0.16111788 0.41280838 0.00065213
0.74457790 0.74596096 0.07975835
0.74504111 0.49572993 0.07960553
0.49469295 0.74632130 0.07953557
0.99469947 0.49595584 0.07950254
0.49481472 0.99587637 0.07991205
0.24520579 0.24646538 0.08017853
0.24472424 0.99668851 0.07954394
0.99540186 0.24600254 0.07994850
0.49491922 0.49582902 0.07930801
0.24444925 0.74615011 0.07927943
0.24479580 0.49579805 0.07933298
0.99455320 0.74585113 0.07950356
0.74503608 0.24558778 0.07973833
0.74449387 0.99594193 0.07997010
0.49467959 0.24598685 0.07990309
0.99480429 0.99585861 0.08005720
0.32862914 0.32927432 0.15783645
0.07793449 0.57885263 0.15671004
0.07862742 0.32896635 0.15780175
0.82818537 0.57848990 0.15729003
0.57804182 0.07903509 0.15786046
0.57806076 0.82919303 0.15762512
0.32803806 0.07953252 0.15778876
0.82789128 0.82965403 0.15741372
0.57902698 0.57890854 0.15682832
0.57921284 0.32852253 0.15700907
0.32850890 0.57940672 0.15634439
0.82970834 0.32774711 0.15728918
0.32697563 0.83131683 0.15666462
0.07821772 0.07943015 0.15781463
0.07787607 0.82967474 0.15728068
0.82844270 0.07895110 0.15782598
0.41172104 0.41195803 0.23529259
0.41165202 0.16116271 0.23718036
0.15938817 0.41278724 0.23636360
0.66203990 0.16165717 0.23680000
0.16092787 0.66400078 0.23460361
0.91112615 0.91248717 0.23705875
0.90970281 0.66328682 0.23563048
0.66133011 0.91239192 0.23704901
0.16136919 0.16181678 0.23718469
0.91121486 0.41209203 0.23678970
0.91175503 0.16182569 0.23717788
0.66391832 0.41193309 0.23539383
0.41137508 0.91308254 0.23682266
0.41204327 0.66563455 0.23435194
0.16147900 0.91301992 0.23678840
0.66169088 0.66263539 0.23673747
0.54046084 0.40385351 0.31956122
0.45153258 0.55689583 0.30320883
0.25059596 0.50239501 0.32656203
0.10475867 0.63369095 0.32520142
0.44337705 0.48440825 0.31664120
0.15247899 0.53299125 0.32197175
0.59505437 0.38606065 0.38253259
0.33281560 0.51668005 0.39851040
0.47499885 0.40698602 0.40712279
position of ions in cartesian coordinates (Angst):
11.00389710 6.36700516 0.01809588
9.61994568 8.76672313 0.01336847
8.23405408 6.36719316 0.01520952
6.84579108 8.76797114 0.01994332
12.38953638 3.96475181 0.01969027
11.00596998 1.56277124 0.02808409
9.61991854 3.96446165 0.01898895
2.69188744 1.56666466 0.02346418
15.16085277 8.76678794 0.02406179
13.77292046 6.36756570 0.01438182
12.38900114 8.76531833 0.01996104
5.45943134 6.36706594 0.01119331
8.23230914 1.56152486 0.02423552
6.84789617 3.96326856 0.01572810
5.46118808 1.56376922 0.02792721
4.07468003 3.96359473 0.01894595
12.39025689 7.16237139 2.31717242
11.00824941 4.75976902 2.31273263
9.62180516 7.16583120 2.31070012
13.77743880 4.76193810 2.30974052
11.00655110 9.56194332 2.32163777
4.08484022 2.36644634 2.32937966
8.23832522 9.56974111 2.31094329
12.39962268 2.36200237 2.32269673
8.23572254 4.76072043 2.30408895
6.84642951 7.16418752 2.30325863
5.46245772 4.76042307 2.30481439
15.16109900 7.16131685 2.30977015
9.62154332 2.35802003 2.31659079
13.77508209 9.56257279 2.32332426
6.84807838 2.36185172 2.32137746
16.54978660 9.56177279 2.32585473
5.46879365 3.16153940 4.58552952
4.07289205 5.55787466 4.55280459
2.69534257 3.15858242 4.58452140
12.38883714 5.55439189 4.56965470
6.84681840 0.75885830 4.58622707
11.00549090 7.96152714 4.57938987
4.07780939 0.76363439 4.58414401
13.77789222 7.96595345 4.57324819
9.62876390 5.55841148 4.55624091
8.24282236 3.15432106 4.56149213
6.85405684 5.56319477 4.54218158
11.01574221 3.14687584 4.56963000
8.23350856 7.98191889 4.55148503
1.30750899 0.76265148 4.58489559
5.46266401 7.96615230 4.56938306
9.62252211 0.75805187 4.58522534
6.84837812 3.95543006 6.83581718
5.45734176 1.54740964 6.89066145
4.05538572 3.96339175 6.86693260
8.23610795 1.55215722 6.87961108
5.46504574 6.37542773 6.81580065
15.15989015 8.76127887 6.88712839
13.76268021 6.36857261 6.84563370
12.38989862 8.76036432 6.88684542
2.68610706 1.55368972 6.89078725
12.38695857 3.95671667 6.87931184
11.00560861 1.55377527 6.89058940
9.64432569 3.95519060 6.83875845
9.62250082 8.76699534 6.88026940
8.25819359 6.39111443 6.80848903
6.85158105 8.76639409 6.87927407
11.00938578 6.36231788 6.87779443
8.23077631 3.87761422 9.28402411
8.09322000 5.34705564 8.80894774
5.56333342 4.82376403 9.48741452
4.67428248 6.08440679 9.44788552
7.60096924 4.65106349 9.19919048
4.64512917 5.11753494 9.35405582
8.73741545 3.70677542 11.11349427
6.55408267 4.96092236 11.57768818
7.52237074 3.90769113 11.82789888
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4620 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4227103E+04 (-0.2538668E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14410.262863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005132 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741317
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403247.11806292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.81806166
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00069728
eigenvalues EBANDS = 2465.77219913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.10322098 eV
energy without entropy = 4227.10252370 energy(sigma->0) = 4227.10298855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4330724E+04 (-0.3929822E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14410.262863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005132 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741317
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403247.11806292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.81806166
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00433955
eigenvalues EBANDS = -1864.94691673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.62093171 eV
energy without entropy = -103.61659216 energy(sigma->0) = -103.61948519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3233062E+03 (-0.3020749E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14410.262863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005132 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741317
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403247.11806292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.81806166
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01027512
eigenvalues EBANDS = -2188.26769869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.92709900 eV
energy without entropy = -426.93737411 energy(sigma->0) = -426.93052403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10808
total energy-change (2. order) :-0.8443402E+01 (-0.8344742E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14410.262863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005132 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741317
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403247.11806292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.81806166
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01103324
eigenvalues EBANDS = -2196.71185838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.37050056 eV
energy without entropy = -435.38153380 energy(sigma->0) = -435.37417831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11184
total energy-change (2. order) :-0.2904086E+00 (-0.2896617E+00)
number of electron 674.0000009 magnetization 69.8709171
augmentation part 188.3548120 magnetization 53.6420719
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14410.262863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10012E+02 rms(broyden)= 0.10012E+02
rms(prec ) = 0.10088E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741317
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403247.11806292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.81806166
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01109343
eigenvalues EBANDS = -2197.00232715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.66090915 eV
energy without entropy = -435.67200258 energy(sigma->0) = -435.66460696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9705
total energy-change (2. order) : 0.4615131E+02 (-0.1116813E+02)
number of electron 674.0000009 magnetization 67.2227311
augmentation part 199.4713940 magnetization 50.5220668
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.858490 electrons x Angstroem
Tr[quadrupol] -14397.024697
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021561 eV
added-field ion interaction 9.779385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73643E+01 rms(broyden)= 0.73637E+01
rms(prec ) = 0.79317E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8934
0.8934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.41010512
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402407.46468238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42411396
PAW double counting = 52129.28543070 -50421.26744502
entropy T*S EENTRO = 0.00768070
eigenvalues EBANDS = -2915.02579070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.50959866 eV
energy without entropy = -389.51727936 energy(sigma->0) = -389.51215889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11399
total energy-change (2. order) :-0.4389745E+03 (-0.4703945E+02)
number of electron 674.0000008 magnetization 65.7478610
augmentation part 181.0800717 magnetization 45.5974461
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -6.718386 electrons x Angstroem
Tr[quadrupol] -14403.167448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.320468 eV
added-field ion interaction -357.162451 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15219E+02 rms(broyden)= 0.15219E+02
rms(prec ) = 0.20577E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5940
1.0471 0.1408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 995.16936295
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403221.35336750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.17360587
PAW double counting = 55980.00921586 -54303.80165000
entropy T*S EENTRO = 0.01270783
eigenvalues EBANDS = -2132.81493961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -828.48407564 eV
energy without entropy = -828.49678347 energy(sigma->0) = -828.48831158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9995
total energy-change (2. order) : 0.3304341E+03 (-0.1149929E+02)
number of electron 674.0000009 magnetization 62.8777744
augmentation part 195.5457969 magnetization 50.9350342
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.072232 electrons x Angstroem
Tr[quadrupol] -14412.172520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.125625 eV
added-field ion interaction 91.615682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92001E+01 rms(broyden)= 0.91998E+01
rms(prec ) = 0.10314E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6182
1.3779 0.3160 0.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1445.14233860
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402979.11442979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.62930206
PAW double counting = 57928.42826810 -56276.55129535
entropy T*S EENTRO = -0.00638982
eigenvalues EBANDS = -2469.69879619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.05001343 eV
energy without entropy = -498.04362360 energy(sigma->0) = -498.04788349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10154
total energy-change (2. order) : 0.7088892E+02 (-0.6684544E+01)
number of electron 674.0000009 magnetization 60.0297571
augmentation part 199.5086467 magnetization 50.0647867
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.644914 electrons x Angstroem
Tr[quadrupol] -14390.036836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012167 eV
added-field ion interaction -22.739826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61382E+01 rms(broyden)= 0.61378E+01
rms(prec ) = 0.83940E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7147
1.6955 0.6760 0.3679 0.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.90028807
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402354.48893195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.32626675
PAW double counting = 60784.86986271 -59163.51395645
entropy T*S EENTRO = 0.00210489
eigenvalues EBANDS = -2883.37772111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.16109811 eV
energy without entropy = -427.16320300 energy(sigma->0) = -427.16179974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10314
total energy-change (2. order) : 0.4725008E+02 (-0.3950622E+01)
number of electron 674.0000009 magnetization 57.9480166
augmentation part 200.1272158 magnetization 43.2161314
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -2.268138 electrons x Angstroem
Tr[quadrupol] -14418.506207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.150500 eV
added-field ion interaction -107.044119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36335E+01 rms(broyden)= 0.36334E+01
rms(prec ) = 0.52223E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7168
1.8105 0.6513 0.6513 0.3491 0.1220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1246.45766280
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403023.11262817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.05007788
PAW double counting = 61353.52955587 -59726.04125527
entropy T*S EENTRO = -0.01464291
eigenvalues EBANDS = -2093.90077923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.91102006 eV
energy without entropy = -379.89637715 energy(sigma->0) = -379.90613909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10432
total energy-change (2. order) :-0.8535388E+01 (-0.2300297E+01)
number of electron 674.0000010 magnetization 56.2155029
augmentation part 200.2699650 magnetization 40.1694535
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.555851 electrons x Angstroem
Tr[quadrupol] -14431.082046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009039 eV
added-field ion interaction -27.891695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46801E+01 rms(broyden)= 0.46795E+01
rms(prec ) = 0.61021E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6870
2.1244 0.6767 0.4769 0.4769 0.1228 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.75154788
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403212.16829589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.22815993
PAW double counting = 61897.63219395 -60272.05042899
entropy T*S EENTRO = -0.01494280
eigenvalues EBANDS = -1990.94563110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.44640806 eV
energy without entropy = -388.43146526 energy(sigma->0) = -388.44142712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10008
total energy-change (2. order) : 0.1257866E+02 (-0.6390807E+00)
number of electron 674.0000010 magnetization 55.4172778
augmentation part 200.3846211 magnetization 39.4848064
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.151360 electrons x Angstroem
Tr[quadrupol] -14425.816915
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000670 eV
added-field ion interaction -7.143409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30947E+01 rms(broyden)= 0.30946E+01
rms(prec ) = 0.39600E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6592
2.0183 0.5936 0.5936 0.5088 0.5088 0.1225 0.2686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.50820215
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403101.91745726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.08129069
PAW double counting = 62645.76994901 -61028.79324390
entropy T*S EENTRO = 0.00212020
eigenvalues EBANDS = -2099.63960078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.86775093 eV
energy without entropy = -375.86987113 energy(sigma->0) = -375.86845766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10177
total energy-change (2. order) : 0.2664418E+01 (-0.3663713E+00)
number of electron 674.0000010 magnetization 54.5593865
augmentation part 201.1629596 magnetization 38.4322771
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.262904 electrons x Angstroem
Tr[quadrupol] -14416.839202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002022 eV
added-field ion interaction 10.054478 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21935E+01 rms(broyden)= 0.21935E+01
rms(prec ) = 0.28470E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6300
2.0523 0.6223 0.6223 0.5591 0.1226 0.4069 0.4069 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.70473774
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402885.45030505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30781018
PAW double counting = 62349.22764264 -60731.03381081
entropy T*S EENTRO = 0.00077215
eigenvalues EBANDS = -2330.08116850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.20333269 eV
energy without entropy = -373.20410483 energy(sigma->0) = -373.20359007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10199
total energy-change (2. order) :-0.5383319E+00 (-0.1790550E+00)
number of electron 674.0000010 magnetization 52.9524281
augmentation part 201.1790139 magnetization 37.3234173
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.408141 electrons x Angstroem
Tr[quadrupol] -14411.584794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004873 eV
added-field ion interaction 14.391167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13753E+01 rms(broyden)= 0.13752E+01
rms(prec ) = 0.15472E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6314
2.1015 0.7620 0.7620 0.5517 0.4464 0.4464 0.1226 0.2655 0.2250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.03857483
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402786.50672221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.33125878
PAW double counting = 62420.38693042 -60802.93524562
entropy T*S EENTRO = -0.01781783
eigenvalues EBANDS = -2430.15963189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.74166457 eV
energy without entropy = -373.72384674 energy(sigma->0) = -373.73572529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10377
total energy-change (2. order) :-0.4532964E+01 (-0.1232663E+00)
number of electron 674.0000010 magnetization 51.1371336
augmentation part 201.1830498 magnetization 35.6983013
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.538692 electrons x Angstroem
Tr[quadrupol] -14406.849853
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008489 eV
added-field ion interaction 15.779916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13430E+01 rms(broyden)= 0.13430E+01
rms(prec ) = 0.15069E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6431
2.0555 0.7754 0.7754 0.6921 0.6921 0.4281 0.4281 0.1226 0.2509 0.2105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.42370769
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402710.95475898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.57847060
PAW double counting = 62608.08512103 -60991.78488537
entropy T*S EENTRO = -0.00911583
eigenvalues EBANDS = -2506.73415620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.27462809 eV
energy without entropy = -378.26551226 energy(sigma->0) = -378.27158948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10522
total energy-change (2. order) :-0.3623908E+01 (-0.1366972E+00)
number of electron 674.0000010 magnetization 48.8860625
augmentation part 200.8396223 magnetization 33.3629831
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.429116 electrons x Angstroem
Tr[quadrupol] -14407.762109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005387 eV
added-field ion interaction 11.289812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11903E+01 rms(broyden)= 0.11903E+01
rms(prec ) = 0.13602E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6757
1.9617 1.0845 1.0845 0.7506 0.7506 0.4256 0.4256 0.1226 0.3579 0.2735
0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.93670597
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402753.93217721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.32077441
PAW double counting = 62588.39512949 -60969.83932204
entropy T*S EENTRO = -0.00662116
eigenvalues EBANDS = -2462.89401492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.89853650 eV
energy without entropy = -381.89191533 energy(sigma->0) = -381.89632944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11106
total energy-change (2. order) :-0.4650352E+01 (-0.1885283E+00)
number of electron 674.0000010 magnetization 46.1635845
augmentation part 200.4087741 magnetization 31.1192531
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.259597 electrons x Angstroem
Tr[quadrupol] -14409.941525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001972 eV
added-field ion interaction 6.055316 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92618E+00 rms(broyden)= 0.92615E+00
rms(prec ) = 0.10005E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6966
2.0140 1.3297 1.3297 0.7249 0.7249 0.6438 0.3841 0.3841 0.1226 0.2770
0.2352 0.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.70562618
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402826.03224445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.00637472
PAW double counting = 62516.31013416 -60895.13195205
entropy T*S EENTRO = -0.00456364
eigenvalues EBANDS = -2389.52325234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.54888844 eV
energy without entropy = -386.54432481 energy(sigma->0) = -386.54736723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10793
total energy-change (2. order) :-0.4061025E+01 (-0.1187521E+00)
number of electron 674.0000009 magnetization 43.9002889
augmentation part 200.3099154 magnetization 29.3232254
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.232785 electrons x Angstroem
Tr[quadrupol] -14409.697922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001585 eV
added-field ion interaction 10.986228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73928E+00 rms(broyden)= 0.73927E+00
rms(prec ) = 0.86591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7099
2.1338 1.6610 1.1964 0.7247 0.7247 0.6960 0.4244 0.4244 0.4202 0.1226
0.2557 0.2557 0.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.63692406
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402836.93626232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.24776698
PAW double counting = 62513.13192084 -60891.56880400
entropy T*S EENTRO = -0.00697218
eigenvalues EBANDS = -2385.23547559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.60991326 eV
energy without entropy = -390.60294108 energy(sigma->0) = -390.60758920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10867
total energy-change (2. order) :-0.3307235E+01 (-0.8411206E-01)
number of electron 674.0000009 magnetization 41.1653441
augmentation part 200.3723348 magnetization 27.3957421
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.270184 electrons x Angstroem
Tr[quadrupol] -14408.544699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002136 eV
added-field ion interaction 15.169646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88483E+00 rms(broyden)= 0.88482E+00
rms(prec ) = 0.11118E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7319
2.1527 2.1527 0.9264 0.9264 0.7706 0.7706 0.5922 0.4141 0.4141 0.1226
0.3125 0.2700 0.2328 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.81979176
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402813.07091251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.13481094
PAW double counting = 62488.07391412 -60866.85158849
entropy T*S EENTRO = -0.01526084
eigenvalues EBANDS = -2414.12889201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.91714807 eV
energy without entropy = -393.90188723 energy(sigma->0) = -393.91206113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11426
total energy-change (2. order) :-0.3442295E+01 (-0.1116112E+00)
number of electron 674.0000009 magnetization 39.4257225
augmentation part 200.4143090 magnetization 26.8233347
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.306267 electrons x Angstroem
Tr[quadrupol] -14408.061430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002744 eV
added-field ion interaction 17.195555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85179E+00 rms(broyden)= 0.85178E+00
rms(prec ) = 0.10528E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7278
2.2277 2.2277 0.9733 0.9733 0.7906 0.7906 0.5361 0.5361 0.3863 0.3863
0.1226 0.2912 0.2494 0.2379 0.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.84509268
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402800.16710291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.77327700
PAW double counting = 62364.02175424 -60742.22136966
entropy T*S EENTRO = -0.01570358
eigenvalues EBANDS = -2430.71637965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.35944291 eV
energy without entropy = -397.34373934 energy(sigma->0) = -397.35420839
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.1687900E+01 (-0.4375944E-01)
number of electron 674.0000009 magnetization 36.3596796
augmentation part 200.4195260 magnetization 24.4717324
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.325444 electrons x Angstroem
Tr[quadrupol] -14408.127386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003098 eV
added-field ion interaction 18.272206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78590E+00 rms(broyden)= 0.78590E+00
rms(prec ) = 0.95471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7542
2.4430 2.2554 1.2118 1.2118 0.7336 0.7336 0.6645 0.6645 0.3987 0.3987
0.1226 0.3168 0.2551 0.2551 0.1890 0.2136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.92138891
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402799.61213108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.57977275
PAW double counting = 62304.07496931 -60682.01201159
entropy T*S EENTRO = -0.01942695
eigenvalues EBANDS = -2433.10089298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.04734268 eV
energy without entropy = -399.02791572 energy(sigma->0) = -399.04086703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11737
total energy-change (2. order) :-0.2531706E+01 (-0.8447528E-01)
number of electron 674.0000010 magnetization 32.2500242
augmentation part 200.3790924 magnetization 21.5084610
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.327997 electrons x Angstroem
Tr[quadrupol] -14408.450259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003147 eV
added-field ion interaction 18.415546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73789E+00 rms(broyden)= 0.73788E+00
rms(prec ) = 0.88620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8351
3.5352 2.1992 1.4550 1.4550 0.7314 0.7314 0.6972 0.6972 0.5692 0.4040
0.4040 0.1226 0.3069 0.2644 0.2362 0.1891 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.06468007
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402806.19740576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.77192332
PAW double counting = 62248.04657377 -60625.88364021
entropy T*S EENTRO = -0.01704881
eigenvalues EBANDS = -2427.48512003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.57904869 eV
energy without entropy = -401.56199988 energy(sigma->0) = -401.57336576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12263
total energy-change (2. order) :-0.2948864E+01 (-0.1070764E+00)
number of electron 674.0000010 magnetization 29.6215637
augmentation part 200.2409452 magnetization 20.6645345
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.217293 electrons x Angstroem
Tr[quadrupol] -14409.835369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001381 eV
added-field ion interaction 12.200011 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70494E+00 rms(broyden)= 0.70494E+00
rms(prec ) = 0.82488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8475
3.9604 2.3462 1.5351 1.5351 0.7391 0.7391 0.6912 0.6912 0.6358 0.4001
0.4001 0.1226 0.3244 0.2662 0.2430 0.2430 0.1893 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.85091157
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402836.44249284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.59837121
PAW double counting = 62175.38584825 -60552.87902917
entropy T*S EENTRO = -0.02458112
eigenvalues EBANDS = -2392.13792922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.52791235 eV
energy without entropy = -404.50333123 energy(sigma->0) = -404.51971864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11499
total energy-change (2. order) :-0.1663154E+01 (-0.4021608E-01)
number of electron 674.0000010 magnetization 28.2731371
augmentation part 200.1552250 magnetization 20.3805412
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.097727 electrons x Angstroem
Tr[quadrupol] -14411.259529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000279 eV
added-field ion interaction 4.612200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57091E+00 rms(broyden)= 0.57090E+00
rms(prec ) = 0.64176E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8250
4.0925 2.3548 1.5609 1.5609 0.7410 0.7410 0.6902 0.6902 0.6061 0.3996
0.3996 0.1226 0.3197 0.2547 0.2547 0.2646 0.2347 0.1891 0.1978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.26420245
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402862.56470462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.27069520
PAW double counting = 62099.06432630 -60476.02770600
entropy T*S EENTRO = -0.02384982
eigenvalues EBANDS = -2359.29501882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.19106635 eV
energy without entropy = -406.16721653 energy(sigma->0) = -406.18311641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10775
total energy-change (2. order) :-0.1176270E+01 (-0.1097810E-01)
number of electron 674.0000010 magnetization 26.1865966
augmentation part 200.1257118 magnetization 18.8827386
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.035532 electrons x Angstroem
Tr[quadrupol] -14411.945323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction 1.570911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53208E+00 rms(broyden)= 0.53208E+00
rms(prec ) = 0.58615E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8168
4.2394 2.3394 1.5925 1.5925 0.7420 0.7420 0.6823 0.6823 0.5550 0.4229
0.4229 0.4056 0.4056 0.1226 0.3112 0.2639 0.2358 0.2042 0.1890 0.1853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.22315578
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402873.27475593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.24036894
PAW double counting = 62070.36608072 -60447.20122886
entropy T*S EENTRO = -0.02564900
eigenvalues EBANDS = -2345.81629724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.36733664 eV
energy without entropy = -407.34168764 energy(sigma->0) = -407.35878697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11577
total energy-change (2. order) :-0.1315221E+01 (-0.1825485E-01)
number of electron 674.0000010 magnetization 25.8127557
augmentation part 200.1001835 magnetization 19.5252555
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.047651 electrons x Angstroem
Tr[quadrupol] -14412.840601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000066 eV
added-field ion interaction -3.954911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52393E+00 rms(broyden)= 0.52393E+00
rms(prec ) = 0.56678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7971
4.2205 2.3227 1.5630 1.5630 0.7455 0.7455 0.4608 0.6666 0.6666 0.5337
0.4680 0.4680 0.4069 0.4069 0.1226 0.3077 0.2639 0.2364 0.1988 0.1891
0.1831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.69730429
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402886.24817274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.11183528
PAW double counting = 62041.90110208 -60418.72552003
entropy T*S EENTRO = -0.02738163
eigenvalues EBANDS = -2327.51271415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.68255794 eV
energy without entropy = -408.65517631 energy(sigma->0) = -408.67343073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10664
total energy-change (2. order) :-0.2105110E+00 (-0.1330969E-02)
number of electron 674.0000010 magnetization 28.2231175
augmentation part 200.0971021 magnetization 22.1305954
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.049318 electrons x Angstroem
Tr[quadrupol] -14413.051409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000071 eV
added-field ion interaction -4.976134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51979E+00 rms(broyden)= 0.51979E+00
rms(prec ) = 0.55935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8714
4.4337 2.1764 2.1770 1.4961 1.4961 0.7529 0.7529 0.7727 0.7727 0.6718
0.6718 0.4027 0.4027 0.4406 0.1226 0.3104 0.2632 0.2632 0.2372 0.1892
0.1951 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.67607622
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402888.13024730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.92014950
PAW double counting = 62037.38752195 -60414.21574594
entropy T*S EENTRO = -0.02712362
eigenvalues EBANDS = -2324.62468872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.89306894 eV
energy without entropy = -408.86594532 energy(sigma->0) = -408.88402774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12343
total energy-change (2. order) : 0.9354846E+00 (-0.1188598E-01)
number of electron 674.0000010 magnetization 30.8586992
augmentation part 200.1573235 magnetization 23.2444053
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.049807 electrons x Angstroem
Tr[quadrupol] -14412.257573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction 3.539444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44805E+00 rms(broyden)= 0.44804E+00
rms(prec ) = 0.46306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9660
4.8715 4.0920 1.9812 1.4651 1.4651 0.9502 0.9502 0.7493 0.7493 0.7673
0.7673 0.5341 0.4008 0.4008 0.1226 0.3440 0.2942 0.2669 0.2536 0.2367
0.1892 0.1952 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.19165320
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402874.83768433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.74733051
PAW double counting = 62078.30066148 -60455.37878932
entropy T*S EENTRO = -0.02404031
eigenvalues EBANDS = -2346.07770456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.95758436 eV
energy without entropy = -407.93354405 energy(sigma->0) = -407.94957092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13954
total energy-change (2. order) :-0.5396563E+00 (-0.1531950E-01)
number of electron 674.0000010 magnetization 33.3785821
augmentation part 200.1807047 magnetization 24.2388153
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.128056 electrons x Angstroem
Tr[quadrupol] -14411.908731
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000480 eV
added-field ion interaction 7.189748 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44819E+00 rms(broyden)= 0.44818E+00
rms(prec ) = 0.46360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9849
5.1374 4.8472 2.0186 1.4497 1.4497 1.0428 1.0428 0.7479 0.7479 0.7421
0.7421 0.5216 0.3999 0.3999 0.1226 0.3423 0.2928 0.2928 0.2366 0.2521
0.2521 0.1892 0.1952 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.84154972
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402872.33506068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.53293814
PAW double counting = 62137.14518719 -60514.63947380
entropy T*S EENTRO = -0.01236812
eigenvalues EBANDS = -2352.15100205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.49724063 eV
energy without entropy = -408.48487251 energy(sigma->0) = -408.49311793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12559
total energy-change (2. order) :-0.3274772E+00 (-0.8105033E-02)
number of electron 674.0000010 magnetization 34.0216766
augmentation part 200.1788372 magnetization 23.9964965
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.161713 electrons x Angstroem
Tr[quadrupol] -14411.499849
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000765 eV
added-field ion interaction 8.114513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50951E+00 rms(broyden)= 0.50950E+00
rms(prec ) = 0.54620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9295
4.9386 4.4624 2.0013 1.4631 1.4631 1.0133 1.0133 0.7482 0.7482 0.7516
0.7516 0.5318 0.4001 0.4001 0.1877 0.1226 0.3478 0.2960 0.2960 0.2366
0.2537 0.2537 0.1892 0.1952 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.76602961
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402866.59974538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.57994159
PAW double counting = 62142.81007531 -60520.23502493
entropy T*S EENTRO = -0.00815455
eigenvalues EBANDS = -2359.25882845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.82471783 eV
energy without entropy = -408.81656328 energy(sigma->0) = -408.82199964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10213
total energy-change (2. order) :-0.7337742E-01 (-0.6513251E-03)
number of electron 674.0000010 magnetization 24.7349622
augmentation part 200.1850987 magnetization 14.5602455
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.179506 electrons x Angstroem
Tr[quadrupol] -14411.239269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000943 eV
added-field ion interaction 8.471728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52846E+00 rms(broyden)= 0.52846E+00
rms(prec ) = 0.56598E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9237
6.0196 1.9064 1.9064 2.0439 1.5556 1.5556 0.9822 0.9822 0.7478 0.7478
0.6959 0.6959 0.5338 0.5338 0.4003 0.4003 0.1226 0.3519 0.3020 0.2630
0.2630 0.2369 0.1892 0.1950 0.2124 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.12306678
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402863.08356952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.54454477
PAW double counting = 62146.59351451 -60524.02093887
entropy T*S EENTRO = -0.00774247
eigenvalues EBANDS = -2363.16795942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.89809525 eV
energy without entropy = -408.89035278 energy(sigma->0) = -408.89551443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16641
total energy-change (2. order) :-0.2225038E+01 (-0.8026646E-01)
number of electron 674.0000010 magnetization 13.4106648
augmentation part 200.0853086 magnetization 6.7424827
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.184907 electrons x Angstroem
Tr[quadrupol] -14415.333653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001000 eV
added-field ion interaction -6.519863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49393E+00 rms(broyden)= 0.49391E+00
rms(prec ) = 0.52750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0697
9.3209 2.0756 2.0756 2.1560 1.7112 1.7112 1.1323 1.1323 0.7471 0.7471
0.7158 0.7158 0.6195 0.6195 0.4009 0.4009 0.3647 0.1226 0.3129 0.2936
0.2655 0.2538 0.2366 0.1716 0.1892 0.1957 0.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.13141847
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402922.60785476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.27884079
PAW double counting = 62047.59895560 -60424.60533479
entropy T*S EENTRO = -0.02686031
eigenvalues EBANDS = -2289.01328720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.12313323 eV
energy without entropy = -411.09627292 energy(sigma->0) = -411.11417980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17044
total energy-change (2. order) :-0.1699760E+01 (-0.1208223E+00)
number of electron 674.0000010 magnetization 13.4194836
augmentation part 199.3345511 magnetization 11.1753194
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.610475 electrons x Angstroem
Tr[quadrupol] -14419.979298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010903 eV
added-field ion interaction -41.561112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92104E+00 rms(broyden)= 0.91982E+00
rms(prec ) = 0.10506E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0303
9.2887 2.0754 2.0754 2.1556 1.7014 1.7014 1.1378 1.1378 0.7471 0.7471
0.7158 0.7158 0.6191 0.6191 0.4009 0.4009 0.3646 0.1226 0.3129 0.2935
0.2655 0.2536 0.2366 0.1716 0.1892 0.1956 0.1929 0.0116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.08026649
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402994.18458303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.16629987
PAW double counting = 61894.46821552 -60270.95168267
entropy T*S EENTRO = -0.00419517
eigenvalues EBANDS = -2183.51820318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.82289320 eV
energy without entropy = -412.81869803 energy(sigma->0) = -412.82149481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11769
total energy-change (2. order) :-0.5570832E-01 (-0.2680942E-02)
number of electron 674.0000010 magnetization 13.2935500
augmentation part 199.3552538 magnetization 10.9629847
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.581416 electrons x Angstroem
Tr[quadrupol] -14419.591994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009889 eV
added-field ion interaction -48.256428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90915E+00 rms(broyden)= 0.90912E+00
rms(prec ) = 0.10408E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9974
9.3439 2.0772 2.0772 2.1645 1.7028 1.7028 1.1328 1.1328 0.7471 0.7471
0.7165 0.7165 0.6194 0.6194 0.4009 0.4009 0.3641 0.1226 0.3123 0.2932
0.2656 0.2535 0.2367 0.1716 0.1892 0.1956 0.1927 0.0179 0.0074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.38596387
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402994.22475740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.10311933
PAW double counting = 61894.60871571 -60271.11792449
entropy T*S EENTRO = -0.00531757
eigenvalues EBANDS = -2176.74938993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.87860152 eV
energy without entropy = -412.87328395 energy(sigma->0) = -412.87682899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11058
total energy-change (2. order) :-0.1363164E-01 (-0.1006349E-02)
number of electron 674.0000010 magnetization 11.0836456
augmentation part 199.4412224 magnetization 8.6235018
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.578537 electrons x Angstroem
Tr[quadrupol] -14419.320273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009792 eV
added-field ion interaction -53.195869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84814E+00 rms(broyden)= 0.84810E+00
rms(prec ) = 0.96424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0337
10.6629 2.3154 2.3154 2.1049 1.6429 1.6429 1.1421 1.1421 0.7461 0.7461
0.6554 0.6554 0.6201 0.6201 0.4019 0.4019 0.3839 0.2745 0.2745 0.1226
0.3172 0.2977 0.2657 0.2557 0.2366 0.1892 0.1949 0.2004 0.1716 0.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.44662069
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402995.54864296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.13941394
PAW double counting = 61888.85653532 -60265.33756353
entropy T*S EENTRO = -0.00787436
eigenvalues EBANDS = -2170.56171123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.89223316 eV
energy without entropy = -412.88435880 energy(sigma->0) = -412.88960837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16409
total energy-change (2. order) :-0.1167523E+01 (-0.2213845E-01)
number of electron 674.0000010 magnetization 9.2905017
augmentation part 199.4073391 magnetization 7.2619705
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.639623 electrons x Angstroem
Tr[quadrupol] -14420.631185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011969 eV
added-field ion interaction -60.721046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88397E+00 rms(broyden)= 0.88396E+00
rms(prec ) = 0.10574E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0849
12.2884 2.5968 2.5968 2.0112 1.5581 1.5581 1.1238 1.1238 0.7437 0.7437
0.6008 0.6008 0.6473 0.6473 0.6065 0.6065 0.4006 0.4006 0.3564 0.1226
0.0120 0.3066 0.2867 0.2659 0.2525 0.2368 0.1892 0.1952 0.1716 0.1912
0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.91926645
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403025.34181351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61936776
PAW double counting = 61914.58574930 -60291.21682294
entropy T*S EENTRO = -0.00268200
eigenvalues EBANDS = -2133.74381049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.05975646 eV
energy without entropy = -414.05707446 energy(sigma->0) = -414.05886246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15734
total energy-change (2. order) :-0.2773795E+00 (-0.1713828E-01)
number of electron 674.0000010 magnetization 7.6617396
augmentation part 199.4788744 magnetization 5.8551836
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.747183 electrons x Angstroem
Tr[quadrupol] -14421.590654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016332 eV
added-field ion interaction -70.931942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76570E+00 rms(broyden)= 0.76562E+00
rms(prec ) = 0.92270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1134
13.5570 2.7515 2.7515 1.9960 1.4875 1.4875 1.1152 1.1152 0.7446 0.7446
0.7410 0.7410 0.6780 0.6780 0.6195 0.6195 0.4008 0.4008 0.3601 0.0120
0.1226 0.3048 0.2948 0.2653 0.2533 0.2367 0.1892 0.1950 0.2017 0.1716
0.1969 0.1969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1282.70400744
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403047.14887244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59725159
PAW double counting = 61931.77044753 -60308.67523908
entropy T*S EENTRO = 0.01299930
eigenvalues EBANDS = -2101.71871925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.33713594 eV
energy without entropy = -414.35013524 energy(sigma->0) = -414.34146904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15002
total energy-change (2. order) :-0.5119271E+00 (-0.1138355E-01)
number of electron 674.0000010 magnetization 5.9008820
augmentation part 199.5210469 magnetization 4.2471667
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.866925 electrons x Angstroem
Tr[quadrupol] -14422.438664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021987 eV
added-field ion interaction -79.712839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66836E+00 rms(broyden)= 0.66833E+00
rms(prec ) = 0.80069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
14.9602 2.9042 2.9042 2.0865 1.4199 1.4199 1.1037 1.1037 0.8739 0.8739
0.7462 0.7462 0.7153 0.7153 0.6406 0.6406 0.4011 0.4011 0.3819 0.0120
0.1226 0.3068 0.3068 0.2448 0.2448 0.2654 0.2567 0.2366 0.1717 0.1892
0.1959 0.1936 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1273.91745552
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403061.81807963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17435986
PAW double counting = 61921.97816267 -60299.06808569
entropy T*S EENTRO = 0.02166857
eigenvalues EBANDS = -2078.17553331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.84906304 eV
energy without entropy = -414.87073162 energy(sigma->0) = -414.85628590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15746
total energy-change (2. order) :-0.4703897E+00 (-0.1768441E-01)
number of electron 674.0000010 magnetization 5.0457760
augmentation part 199.5624035 magnetization 3.6333556
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.998987 electrons x Angstroem
Tr[quadrupol] -14423.034608
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029196 eV
added-field ion interaction -91.855714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60365E+00 rms(broyden)= 0.60365E+00
rms(prec ) = 0.70745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1800
16.0487 3.0254 3.0254 2.1851 1.4720 1.4720 1.0437 1.0437 0.9950 0.9950
0.7473 0.7473 0.7608 0.7608 0.6840 0.6265 0.4007 0.4007 0.4394 0.0120
0.1226 0.3120 0.3120 0.2907 0.2907 0.2651 0.2520 0.2371 0.2103 0.2103
0.1892 0.1951 0.1716 0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1261.76737206
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403071.12366364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66827429
PAW double counting = 61886.18856036 -60263.45475958
entropy T*S EENTRO = 0.01768035
eigenvalues EBANDS = -2056.50390550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.31945271 eV
energy without entropy = -415.33713306 energy(sigma->0) = -415.32534616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16106
total energy-change (2. order) : 0.1069505E+00 (-0.9357534E-01)
number of electron 674.0000010 magnetization 5.5221243
augmentation part 199.6270161 magnetization 4.2440546
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -1.088645 electrons x Angstroem
Tr[quadrupol] -14422.991167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034671 eV
added-field ion interaction -100.099664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56360E+00 rms(broyden)= 0.56359E+00
rms(prec ) = 0.63919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1593
16.0117 3.0695 3.0695 2.1653 1.5154 1.5154 1.0482 1.0482 1.0063 1.0063
0.7478 0.7478 0.7663 0.7663 0.6947 0.6042 0.4002 0.4002 0.3975 0.3975
0.3704 0.0120 0.1226 0.2981 0.2981 0.2650 0.2527 0.2367 0.2087 0.2087
0.1892 0.1950 0.2010 0.1716 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1253.51794627
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403064.34565608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.22092805
PAW double counting = 61858.88195954 -60236.43789251
entropy T*S EENTRO = 0.01554706
eigenvalues EBANDS = -2054.18632355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.21250226 eV
energy without entropy = -415.22804931 energy(sigma->0) = -415.21768461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14154
total energy-change (2. order) : 0.5649799E+00 (-0.8384615E-01)
number of electron 674.0000010 magnetization 5.4117301
augmentation part 199.6450582 magnetization 4.0727741
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -1.090872 electrons x Angstroem
Tr[quadrupol] -14422.653451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034813 eV
added-field ion interaction -100.304495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57825E+00 rms(broyden)= 0.57824E+00
rms(prec ) = 0.65135E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1368
16.0985 3.0343 3.0343 2.1692 1.5359 1.5359 1.0955 1.0955 0.9777 0.9777
0.7479 0.7479 0.7727 0.7727 0.6527 0.6527 0.4004 0.4004 0.4322 0.4322
0.1585 0.3536 0.1226 0.0120 0.3018 0.2899 0.2648 0.2527 0.2366 0.2154
0.2154 0.1892 0.1951 0.2096 0.1716 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1253.31297298
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403055.28648418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.11250824
PAW double counting = 61867.52513318 -60245.28542009
entropy T*S EENTRO = 0.01666103
eigenvalues EBANDS = -2062.16388249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.64752236 eV
energy without entropy = -414.66418340 energy(sigma->0) = -414.65307604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11018
total energy-change (2. order) :-0.9423969E-01 (-0.2100122E-02)
number of electron 674.0000010 magnetization 5.3521876
augmentation part 199.6424630 magnetization 4.0278673
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -1.097878 electrons x Angstroem
Tr[quadrupol] -14422.866922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035262 eV
added-field ion interaction -97.672986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58169E+00 rms(broyden)= 0.58169E+00
rms(prec ) = 0.65478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1388
16.6784 2.9846 2.9846 2.1803 1.5718 1.5718 1.1611 1.1611 0.9263 0.9263
0.7482 0.7482 0.7745 0.7745 0.5459 0.6713 0.5897 0.4807 0.4807 0.4006
0.4006 0.3479 0.0120 0.1226 0.3007 0.2953 0.2646 0.2527 0.2366 0.2201
0.2201 0.1892 0.1951 0.2088 0.1715 0.1684 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1255.94403375
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403055.85366595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.11333737
PAW double counting = 61866.62182561 -60244.38738084
entropy T*S EENTRO = 0.01631100
eigenvalues EBANDS = -2064.31721194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.74176205 eV
energy without entropy = -414.75807305 energy(sigma->0) = -414.74719905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12096
total energy-change (2. order) :-0.2822051E+00 (-0.1325087E-01)
number of electron 674.0000010 magnetization 5.5613926
augmentation part 199.6361802 magnetization 4.2603779
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -1.112796 electrons x Angstroem
Tr[quadrupol] -14422.896643
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.036227 eV
added-field ion interaction -99.000247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58335E+00 rms(broyden)= 0.58335E+00
rms(prec ) = 0.65935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1459
16.8664 2.9564 2.9564 2.1337 1.6219 1.6219 1.1432 1.2301 1.2301 0.8826
0.8826 0.7487 0.7487 0.7813 0.7813 0.6578 0.5924 0.5445 0.5445 0.4010
0.4010 0.0120 0.3679 0.1226 0.2980 0.2980 0.2994 0.2994 0.2645 0.2512
0.2367 0.2163 0.2163 0.1892 0.1951 0.2115 0.1716 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1254.61580808
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403058.25956945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.07863464
PAW double counting = 61871.81104213 -60249.56253288
entropy T*S EENTRO = 0.01623298
eigenvalues EBANDS = -2060.84457162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.02396715 eV
energy without entropy = -415.04020013 energy(sigma->0) = -415.02937814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11863
total energy-change (2. order) :-0.7331169E-01 (-0.3342479E-02)
number of electron 674.0000010 magnetization 5.6189205
augmentation part 199.6315168 magnetization 4.3032435
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -1.121969 electrons x Angstroem
Tr[quadrupol] -14423.119536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.036826 eV
added-field ion interaction -96.468752 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60015E+00 rms(broyden)= 0.60015E+00
rms(prec ) = 0.67671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1303
16.9647 2.9330 2.9330 2.1170 1.4011 1.6312 1.6312 1.2505 1.2505 0.8721
0.8721 0.7489 0.7489 0.7841 0.7841 0.6541 0.5953 0.5579 0.5579 0.4011
0.4011 0.0120 0.3696 0.1226 0.3144 0.3144 0.2995 0.2995 0.2646 0.2515
0.2367 0.2156 0.2156 0.2109 0.1892 0.1951 0.1716 0.1692 0.1407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1257.14670296
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403059.70242462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.07348827
PAW double counting = 61888.77570707 -60266.60030198
entropy T*S EENTRO = 0.01641110
eigenvalues EBANDS = -2061.92785059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.09727883 eV
energy without entropy = -415.11368993 energy(sigma->0) = -415.10274920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11585
total energy-change (2. order) :-0.1040865E+00 (-0.3510557E-02)
number of electron 674.0000010 magnetization 5.6473945
augmentation part 199.6313545 magnetization 4.3305749
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -1.126958 electrons x Angstroem
Tr[quadrupol] -14423.176954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037155 eV
added-field ion interaction -96.897707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60740E+00 rms(broyden)= 0.60740E+00
rms(prec ) = 0.68340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1318
16.9075 3.0215 3.0215 2.0943 1.6753 1.6753 1.1036 1.1036 1.2367 1.2367
0.8757 0.8757 0.7486 0.7486 0.7999 0.7999 0.6263 0.6263 0.6227 0.6227
0.4009 0.4009 0.3914 0.0120 0.1226 0.3021 0.3021 0.3019 0.3019 0.2644
0.2499 0.2365 0.2188 0.2188 0.2156 0.1951 0.1892 0.1716 0.1831 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1256.71741979
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403060.94825155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.04648733
PAW double counting = 61899.50113634 -60277.37674917
entropy T*S EENTRO = 0.01667096
eigenvalues EBANDS = -2060.27906797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.20136530 eV
energy without entropy = -415.21803626 energy(sigma->0) = -415.20692229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14409
total energy-change (2. order) : 0.9664650E+00 (-0.1090665E+00)
number of electron 674.0000010 magnetization 5.6280442
augmentation part 199.6390024 magnetization 4.2990863
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -1.118336 electrons x Angstroem
Tr[quadrupol] -14423.026286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.036588 eV
added-field ion interaction -96.156437 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62057E+00 rms(broyden)= 0.62056E+00
rms(prec ) = 0.69562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1475
16.9193 3.1386 3.1386 2.0368 1.7122 1.7122 1.6925 1.6925 1.2261 1.2261
0.8697 0.8697 0.7485 0.7485 0.8107 0.8107 0.6486 0.6486 0.6229 0.6229
0.4009 0.4009 0.4079 0.0120 0.1226 0.3300 0.3300 0.3035 0.2915 0.2655
0.2203 0.2203 0.2546 0.2367 0.2242 0.2242 0.1951 0.1892 0.1716 0.1694
0.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1257.45925617
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403056.67986709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.34141565
PAW double counting = 61884.81386017 -60262.69904380
entropy T*S EENTRO = 0.01694550
eigenvalues EBANDS = -2064.60845583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.23490027 eV
energy without entropy = -414.25184577 energy(sigma->0) = -414.24054877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15388
total energy-change (2. order) : 0.2250854E+01 (-0.1956399E+00)
number of electron 674.0000010 magnetization 5.6354917
augmentation part 199.6497563 magnetization 4.2851679
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -1.098773 electrons x Angstroem
Tr[quadrupol] -14422.818900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035319 eV
added-field ion interaction -94.474376 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63034E+00 rms(broyden)= 0.63031E+00
rms(prec ) = 0.70207E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1203
16.9193 3.1388 3.1388 2.0367 1.7132 1.7132 1.6925 1.6925 1.2261 1.2261
0.8697 0.8697 0.7485 0.7485 0.8107 0.8107 0.6486 0.6486 0.6229 0.6229
0.4009 0.4009 0.4079 0.0120 0.0009 0.1226 0.3300 0.3300 0.3035 0.2915
0.2203 0.2203 0.2655 0.2545 0.2367 0.2242 0.2242 0.1951 0.1892 0.1716
0.1694 0.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1259.14258631
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403052.09896415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.44507632
PAW double counting = 61862.36564961 -60240.25065695
entropy T*S EENTRO = 0.01684481
eigenvalues EBANDS = -2069.72557124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.98404632 eV
energy without entropy = -412.00089113 energy(sigma->0) = -411.98966126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11744
total energy-change (2. order) :-0.1131388E+00 (-0.1598026E-02)
number of electron 674.0000010 magnetization 5.5522390
augmentation part 199.6454518 magnetization 4.2066250
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -1.100429 electrons x Angstroem
Tr[quadrupol] -14422.833902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035426 eV
added-field ion interaction -94.616749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65021E+00 rms(broyden)= 0.65021E+00
rms(prec ) = 0.72027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1148
16.9649 3.1276 3.1276 1.9336 1.9336 1.9981 1.7480 1.7480 1.2400 1.2400
0.8723 0.8723 0.7485 0.7485 0.8135 0.8135 0.6415 0.6415 0.6120 0.6120
0.4009 0.4009 0.0120 0.3782 0.1226 0.3205 0.3205 0.1832 0.1832 0.3071
0.3071 0.2655 0.2581 0.2209 0.2209 0.2371 0.2281 0.2281 0.1951 0.1892
0.1716 0.1693 0.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1259.00010665
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403052.23425834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.39947331
PAW double counting = 61864.51081359 -60242.40074185
entropy T*S EENTRO = 0.01685857
eigenvalues EBANDS = -2069.51042602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.09718513 eV
energy without entropy = -412.11404369 energy(sigma->0) = -412.10280465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15744
total energy-change (2. order) : 0.1528656E+01 (-0.5092899E-01)
number of electron 674.0000010 magnetization 5.4589095
augmentation part 199.6573617 magnetization 4.1056390
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -1.083264 electrons x Angstroem
Tr[quadrupol] -14422.692809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034329 eV
added-field ion interaction -93.140813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66339E+00 rms(broyden)= 0.66339E+00
rms(prec ) = 0.73028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1287
17.4647 2.9955 2.9955 2.0639 2.0639 2.0268 1.8018 1.8018 1.2744 1.2744
0.8896 0.8896 0.7487 0.7487 0.8299 0.8299 0.6028 0.6028 0.6569 0.6569
0.6065 0.6065 0.4008 0.4008 0.4027 0.0120 0.1226 0.3243 0.3189 0.2977
0.2754 0.2754 0.2626 0.2197 0.2197 0.2458 0.2364 0.0936 0.2179 0.1951
0.1892 0.1716 0.1694 0.1808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1260.47713947
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403046.63041545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.26505399
PAW double counting = 61843.40845726 -60221.35004473
entropy T*S EENTRO = 0.01661094
eigenvalues EBANDS = -2075.87631935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.56852890 eV
energy without entropy = -410.58513984 energy(sigma->0) = -410.57406588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15058
total energy-change (2. order) : 0.4224840E-01 (-0.3451393E-02)
number of electron 674.0000010 magnetization 7.6925730
augmentation part 199.6779137 magnetization 6.3389791
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -1.077966 electrons x Angstroem
Tr[quadrupol] -14422.597399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033994 eV
added-field ion interaction -92.685337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68138E+00 rms(broyden)= 0.68138E+00
rms(prec ) = 0.74625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0722
14.7105 2.5217 2.5217 2.3107 2.3107 2.4935 1.4178 1.4178 0.9354 0.9354
0.7349 0.7349 0.8569 0.8569 0.6997 0.6997 0.7029 0.0109 0.4528 0.4528
0.4982 0.4982 0.0905 0.0989 0.3574 0.3376 0.2765 0.2765 0.2972 0.2972
0.2584 0.2414 0.2414 0.2393 0.1694 0.1711 0.1802 0.1973 0.1935 0.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1260.93295041
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403039.21437657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.12570859
PAW double counting = 61828.28793873 -60206.32880518
entropy T*S EENTRO = 0.01646588
eigenvalues EBANDS = -2083.46715132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.52628050 eV
energy without entropy = -410.54274638 energy(sigma->0) = -410.53176913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17830
total energy-change (2. order) : 0.1696447E+01 (-0.5123930E-01)
number of electron 674.0000010 magnetization 6.6368564
augmentation part 199.7472103 magnetization 5.0920453
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.960221 electrons x Angstroem
Tr[quadrupol] -14421.066062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026974 eV
added-field ion interaction -82.561434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82721E+00 rms(broyden)= 0.82721E+00
rms(prec ) = 0.90221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0847
15.7978 2.6655 2.6655 2.6425 2.0851 2.0851 1.4653 1.4653 0.9389 0.9389
0.7716 0.7716 0.8853 0.8853 0.7028 0.7028 0.6995 0.0106 0.4172 0.4172
0.5148 0.5092 0.0902 0.0944 0.3602 0.3602 0.3072 0.3072 0.2977 0.2977
0.2563 0.2461 0.2461 0.2326 0.2386 0.1695 0.1709 0.1802 0.1970 0.1928
0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1271.06387329
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402993.40562153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.73861578
PAW double counting = 61843.96617289 -60222.70583516
entropy T*S EENTRO = 0.02098392
eigenvalues EBANDS = -2137.62901217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.82983400 eV
energy without entropy = -408.85081792 energy(sigma->0) = -408.83682864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16044
total energy-change (2. order) : 0.1783679E+01 (-0.2748405E-01)
number of electron 674.0000010 magnetization 6.2025053
augmentation part 199.7707150 magnetization 4.7041491
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.963642 electrons x Angstroem
Tr[quadrupol] -14421.132001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027166 eV
added-field ion interaction -82.855554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86530E+00 rms(broyden)= 0.86530E+00
rms(prec ) = 0.93374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0848
16.2031 2.7868 2.7868 2.7121 1.9911 1.9911 1.5394 1.5394 0.9354 0.9354
0.8140 0.8140 0.8732 0.8732 0.6988 0.6988 0.6918 0.4304 0.4304 0.0119
0.4953 0.4494 0.4494 0.0910 0.1100 0.3976 0.2296 0.2296 0.3212 0.3212
0.3024 0.3024 0.1694 0.1716 0.1803 0.1891 0.1954 0.2605 0.2435 0.2435
0.2125 0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1270.76956155
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402988.76890698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.93288450
PAW double counting = 61808.85025930 -60187.64275075
entropy T*S EENTRO = 0.01820219
eigenvalues EBANDS = -2141.32639332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.04615455 eV
energy without entropy = -407.06435674 energy(sigma->0) = -407.05222194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15455
total energy-change (2. order) : 0.7178689E+00 (-0.7890238E-02)
number of electron 674.0000010 magnetization 6.4864864
augmentation part 199.7884659 magnetization 5.0111305
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.961168 electrons x Angstroem
Tr[quadrupol] -14421.245826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027027 eV
added-field ion interaction -74.039595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91136E+00 rms(broyden)= 0.91136E+00
rms(prec ) = 0.98938E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1038
16.1169 2.9914 2.9914 2.8236 1.9608 1.9608 1.7098 1.7098 1.0417 1.0417
0.8532 0.8532 0.8547 0.8547 0.7002 0.7002 0.6115 0.6115 0.7348 0.0115
0.4407 0.4407 0.4974 0.4974 0.0911 0.1044 0.3780 0.3508 0.3112 0.3112
0.2691 0.2691 0.1694 0.1713 0.1802 0.2007 0.1947 0.1891 0.2705 0.2705
0.2422 0.2422 0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1279.58565905
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402976.72003242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.32613440
PAW double counting = 61781.65104574 -60160.45749583
entropy T*S EENTRO = 0.01624020
eigenvalues EBANDS = -2161.85082578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.32828568 eV
energy without entropy = -406.34452588 energy(sigma->0) = -406.33369908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17282
total energy-change (2. order) : 0.1604796E+01 (-0.2590751E-01)
number of electron 674.0000010 magnetization 6.3841200
augmentation part 199.8084628 magnetization 4.8881393
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.898002 electrons x Angstroem
Tr[quadrupol] -14420.271960
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023591 eV
added-field ion interaction -66.494578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98434E+00 rms(broyden)= 0.98434E+00
rms(prec ) = 0.10729E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1035
15.8628 3.0641 3.0641 2.5576 2.0747 2.0747 1.8726 1.8726 1.1262 1.1262
0.8883 0.8883 0.9056 0.8178 0.8178 0.7364 0.7364 0.6703 0.6703 0.4478
0.4478 0.0116 0.5215 0.4689 0.4197 0.0905 0.1020 0.3692 0.3213 0.3213
0.3094 0.2598 0.2598 0.2819 0.1694 0.1713 0.1802 0.2019 0.1947 0.1891
0.2649 0.2421 0.2421 0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1287.13411196
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402947.35429674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.29632382
PAW double counting = 61744.57069525 -60123.35252996
entropy T*S EENTRO = 0.01706153
eigenvalues EBANDS = -2198.15584423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.72348941 eV
energy without entropy = -404.74055094 energy(sigma->0) = -404.72917658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17322
total energy-change (2. order) : 0.2312146E+01 (-0.3258913E-01)
number of electron 674.0000010 magnetization 6.3633518
augmentation part 199.8216193 magnetization 4.8726099
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.839072 electrons x Angstroem
Tr[quadrupol] -14419.418813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020597 eV
added-field ion interaction -59.627496 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10634E+01 rms(broyden)= 0.10634E+01
rms(prec ) = 0.11540E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9026
6.0505 2.9767 2.9767 3.1455 3.1455 1.7542 1.7542 1.7807 0.7448 0.7448
0.8353 0.8353 0.7547 0.7547 0.5662 0.5662 0.5696 0.5696 0.5508 0.0165
0.4117 0.4117 0.1062 0.1233 0.3570 0.3224 0.3224 0.1552 0.3173 0.1694
0.1802 0.1749 0.1958 0.2111 0.2864 0.2532 0.2532 0.2710 0.2541 0.2369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.00418897
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402920.71032249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.90812655
PAW double counting = 61715.31108063 -60094.10649215
entropy T*S EENTRO = 0.01654358
eigenvalues EBANDS = -2230.95545786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.41134381 eV
energy without entropy = -402.42788739 energy(sigma->0) = -402.41685834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16682
total energy-change (2. order) : 0.9087652E+00 (-0.1102609E-01)
number of electron 674.0000010 magnetization 5.2542019
augmentation part 199.8172489 magnetization 3.7342604
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.818641 electrons x Angstroem
Tr[quadrupol] -14418.946738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019606 eV
added-field ion interaction -58.175595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11432E+01 rms(broyden)= 0.11432E+01
rms(prec ) = 0.12377E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9692
8.6320 2.9748 2.9748 3.1965 3.1965 1.8578 1.8578 1.7984 0.9536 0.9536
0.7716 0.7716 0.7679 0.7679 0.5661 0.5661 0.5894 0.5894 0.5383 0.5383
0.0181 0.3776 0.3776 0.3645 0.3534 0.1155 0.1570 0.1570 0.2952 0.2952
0.1693 0.1762 0.1779 0.1973 0.1973 0.2165 0.2165 0.2766 0.2341 0.2538
0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.45708076
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402907.45591279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.42796663
PAW double counting = 61707.15168255 -60085.97911815
entropy T*S EENTRO = 0.01538546
eigenvalues EBANDS = -2245.24065202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.50257860 eV
energy without entropy = -401.51796406 energy(sigma->0) = -401.50770709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16704
total energy-change (2. order) : 0.1393958E+01 (-0.1028707E-01)
number of electron 674.0000010 magnetization 4.9180749
augmentation part 199.8182421 magnetization 3.5251833
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.896582 electrons x Angstroem
Tr[quadrupol] -14419.262780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023517 eV
added-field ion interaction -63.714354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11840E+01 rms(broyden)= 0.11840E+01
rms(prec ) = 0.12945E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9874
8.7399 3.5987 3.5987 3.0134 3.0134 1.9158 1.9158 1.6399 1.1414 1.1414
0.7612 0.7612 0.7507 0.7507 0.5783 0.5783 0.6346 0.5626 0.5626 0.5613
0.0177 0.3990 0.3990 0.4126 0.1075 0.3486 0.1423 0.1423 0.2388 0.2388
0.3037 0.2860 0.2860 0.2818 0.2536 0.2347 0.2351 0.2020 0.1693 0.1807
0.1956 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.91441080
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402913.39311602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.70362814
PAW double counting = 61701.17883426 -60080.01089253
entropy T*S EENTRO = 0.01167398
eigenvalues EBANDS = -2233.63414807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.10862048 eV
energy without entropy = -400.12029446 energy(sigma->0) = -400.11251180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15704
total energy-change (2. order) : 0.4951928E+00 (-0.4778565E-02)
number of electron 674.0000010 magnetization 4.8877657
augmentation part 199.8189380 magnetization 3.5515688
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.944401 electrons x Angstroem
Tr[quadrupol] -14419.322047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026092 eV
added-field ion interaction -67.112522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12212E+01 rms(broyden)= 0.12212E+01
rms(prec ) = 0.13411E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9934
7.8044 5.0730 3.6164 3.0390 3.0390 1.8988 1.8988 1.5032 1.2411 1.2411
0.7460 0.7460 0.7278 0.7278 0.7013 0.5849 0.5849 0.5895 0.5895 0.0168
0.5614 0.4814 0.0637 0.4347 0.4347 0.1197 0.3491 0.3333 0.3333 0.3135
0.3135 0.1623 0.1693 0.1741 0.1818 0.2029 0.1955 0.2780 0.2562 0.2562
0.2588 0.2342 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.51366691
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402914.29852421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.09259302
PAW double counting = 61712.85455262 -60091.71924895
entropy T*S EENTRO = 0.01012822
eigenvalues EBANDS = -2229.18758429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.61342772 eV
energy without entropy = -399.62355594 energy(sigma->0) = -399.61680379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14802
total energy-change (2. order) :-0.1700442E+00 (-0.1924563E-02)
number of electron 674.0000010 magnetization 4.6463753
augmentation part 199.8165951 magnetization 3.3271358
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.987637 electrons x Angstroem
Tr[quadrupol] -14419.395641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028536 eV
added-field ion interaction -70.185047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12403E+01 rms(broyden)= 0.12403E+01
rms(prec ) = 0.13691E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0315
7.5199 7.5199 3.3406 2.9943 2.9943 1.9493 1.9493 1.4309 1.2774 1.2774
0.8002 0.8002 0.8200 0.6829 0.6829 0.6722 0.6722 0.6004 0.6004 0.5950
0.0169 0.5458 0.4851 0.0780 0.3812 0.3812 0.3649 0.3494 0.1195 0.2975
0.2975 0.2837 0.2837 0.2558 0.2558 0.2543 0.2390 0.2339 0.2008 0.1959
0.1611 0.1817 0.1693 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1283.43869808
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402917.13887472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.94261846
PAW double counting = 61733.78046141 -60112.67087467
entropy T*S EENTRO = 0.00975886
eigenvalues EBANDS = -2223.26624825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.78347187 eV
energy without entropy = -399.79323074 energy(sigma->0) = -399.78672483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15342
total energy-change (2. order) : 0.5044927E-01 (-0.3033865E-02)
number of electron 674.0000010 magnetization 4.6907766
augmentation part 199.8154175 magnetization 3.4206042
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -1.054080 electrons x Angstroem
Tr[quadrupol] -14419.557254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032505 eV
added-field ion interaction -74.906769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12604E+01 rms(broyden)= 0.12604E+01
rms(prec ) = 0.14038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9408
5.6596 5.6596 2.9275 2.9275 2.1376 2.1376 1.7846 1.2749 1.2749 0.8826
0.8826 0.7069 0.7069 0.7587 0.5617 0.5617 0.5908 0.5908 0.0121 0.4614
0.4614 0.4493 0.3616 0.3616 0.1092 0.1421 0.3117 0.2934 0.2636 0.2636
0.1645 0.1692 0.1817 0.1945 0.1945 0.2063 0.2698 0.2482 0.2482 0.2371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1278.71300825
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402922.77075990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.01912904
PAW double counting = 61750.48348063 -60129.38061563
entropy T*S EENTRO = 0.00888158
eigenvalues EBANDS = -2212.92713554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.73302261 eV
energy without entropy = -399.74190418 energy(sigma->0) = -399.73598313
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13361
total energy-change (2. order) :-0.2981413E+00 (-0.5245498E-03)
number of electron 674.0000010 magnetization 4.1889562
augmentation part 199.8051427 magnetization 2.9170794
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -1.086805 electrons x Angstroem
Tr[quadrupol] -14419.481599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034554 eV
added-field ion interaction -83.717472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12450E+01 rms(broyden)= 0.12450E+01
rms(prec ) = 0.13854E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9546
5.8673 5.8673 2.8397 2.8397 2.3514 2.3514 1.8706 1.2912 1.2912 0.8603
0.8603 0.8310 0.8310 0.6893 0.6893 0.5482 0.5482 0.0118 0.5489 0.5489
0.3767 0.3767 0.0670 0.4453 0.4453 0.1295 0.3464 0.3464 0.1692 0.1705
0.1777 0.1848 0.2017 0.3236 0.3101 0.2295 0.2745 0.2745 0.2398 0.2558
0.2558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1269.90025526
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402930.24950938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.82343061
PAW double counting = 61763.14345035 -60142.02004034
entropy T*S EENTRO = 0.00895924
eigenvalues EBANDS = -2196.75869865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.03116394 eV
energy without entropy = -400.04012319 energy(sigma->0) = -400.03415036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15001
total energy-change (2. order) : 0.5629058E+00 (-0.4249960E-02)
number of electron 674.0000010 magnetization 3.7054934
augmentation part 199.8060932 magnetization 2.5165341
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -1.148713 electrons x Angstroem
Tr[quadrupol] -14419.666680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.038603 eV
added-field ion interaction -88.486344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12728E+01 rms(broyden)= 0.12728E+01
rms(prec ) = 0.14265E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9879
6.3164 6.3164 2.7738 2.7738 2.7462 2.7462 1.8525 1.4034 1.4034 0.8552
0.8552 0.9353 0.9353 0.7463 0.6213 0.6213 0.5393 0.5393 0.0119 0.4339
0.4339 0.4960 0.4617 0.4617 0.0755 0.3631 0.3631 0.1303 0.3156 0.3156
0.1875 0.1875 0.1803 0.1702 0.1693 0.2120 0.2857 0.2765 0.2558 0.2558
0.2294 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1265.12733425
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402935.82181457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.35553540
PAW double counting = 61763.69862773 -60142.58337027
entropy T*S EENTRO = 0.00763373
eigenvalues EBANDS = -2186.37319341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.46825818 eV
energy without entropy = -399.47589191 energy(sigma->0) = -399.47080276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15569
total energy-change (2. order) : 0.2944482E+00 (-0.4458430E-02)
number of electron 674.0000010 magnetization 3.3526579
augmentation part 199.7969038 magnetization 2.2517445
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -1.238691 electrons x Angstroem
Tr[quadrupol] -14420.856342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.044887 eV
added-field ion interaction -80.634327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12902E+01 rms(broyden)= 0.12902E+01
rms(prec ) = 0.14463E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0245
6.9980 6.9980 2.8084 2.8084 2.7516 2.7516 1.7697 1.4636 1.4636 1.1738
1.1738 0.8531 0.8531 0.8484 0.7162 0.7162 0.5132 0.5132 0.0118 0.5239
0.5239 0.4209 0.4209 0.4505 0.0765 0.3706 0.3706 0.1302 0.3158 0.3158
0.1693 0.1706 0.1775 0.1847 0.2016 0.3001 0.2801 0.2294 0.2411 0.2411
0.2549 0.2549 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1272.97306761
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402950.37478139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.69267418
PAW double counting = 61777.00432620 -60155.89916808
entropy T*S EENTRO = 0.00679275
eigenvalues EBANDS = -2179.69771021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.17380997 eV
energy without entropy = -399.18060272 energy(sigma->0) = -399.17607422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16896
total energy-change (2. order) : 0.3279119E+00 (-0.1142624E-01)
number of electron 674.0000010 magnetization 3.3931724
augmentation part 199.7728437 magnetization 2.3864968
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -1.418563 electrons x Angstroem
Tr[quadrupol] -14421.666672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.058870 eV
added-field ion interaction -96.575803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13071E+01 rms(broyden)= 0.13071E+01
rms(prec ) = 0.14860E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0565
7.8658 7.8658 2.8766 2.8766 2.7594 2.7594 1.6663 1.6663 1.3078 1.2272
1.2272 0.8633 0.8633 0.8464 0.7829 0.7829 0.5433 0.5433 0.0123 0.5251
0.5065 0.5065 0.4254 0.3808 0.3808 0.3963 0.1489 0.1489 0.2432 0.2432
0.1766 0.1766 0.1710 0.1693 0.1843 0.1990 0.3159 0.3159 0.2274 0.2744
0.2744 0.2642 0.2567 0.2388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1257.01760823
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402980.39582553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.27692074
PAW double counting = 61813.95166450 -60192.87010608
entropy T*S EENTRO = 0.00685485
eigenvalues EBANDS = -2133.95400374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.84589807 eV
energy without entropy = -398.85275292 energy(sigma->0) = -398.84818302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15751
total energy-change (2. order) :-0.3695553E-01 (-0.3069804E-02)
number of electron 674.0000010 magnetization 3.3724156
augmentation part 199.7494150 magnetization 2.3646494
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -1.528501 electrons x Angstroem
Tr[quadrupol] -14422.438537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.068349 eV
added-field ion interaction -104.060336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12889E+01 rms(broyden)= 0.12889E+01
rms(prec ) = 0.14748E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0699
7.7030 7.7030 2.8564 2.8564 2.5427 2.5427 1.5385 1.5385 1.1586 1.1586
0.8977 0.8977 0.7653 0.7653 0.7307 0.6331 0.5093 0.5093 0.0132 0.4836
0.0623 0.3786 0.3786 0.1671 0.1671 0.4008 0.1393 0.3479 0.3127 0.3127
0.1707 0.1833 0.1821 0.2093 0.2309 0.2897 0.2778 0.2778 0.2603 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1249.52359728
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403004.07208794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.50335703
PAW double counting = 61846.74931897 -60225.67521111
entropy T*S EENTRO = 0.00705017
eigenvalues EBANDS = -2103.03986696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.88285360 eV
energy without entropy = -398.88990377 energy(sigma->0) = -398.88520366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13884
total energy-change (2. order) :-0.1634239E-01 (-0.7316952E-03)
number of electron 674.0000010 magnetization 3.1711876
augmentation part 199.7514964 magnetization 2.1587851
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -1.567340 electrons x Angstroem
Tr[quadrupol] -14422.741084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.071866 eV
added-field ion interaction -106.704537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12719E+01 rms(broyden)= 0.12719E+01
rms(prec ) = 0.14517E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0646
7.7077 7.7077 2.8480 2.8480 2.6128 2.6128 1.5440 1.5440 1.1823 1.1823
0.9145 0.9145 0.8150 0.8150 0.7254 0.6603 0.5162 0.5162 0.0120 0.4783
0.4783 0.2964 0.2964 0.0738 0.4058 0.3444 0.3444 0.1395 0.3258 0.1707
0.1793 0.1886 0.1886 0.2032 0.2475 0.2475 0.2873 0.2873 0.2684 0.2776
0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1246.87587861
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403012.70936341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.55718371
PAW double counting = 61851.76828605 -60230.67670000
entropy T*S EENTRO = 0.00708378
eigenvalues EBANDS = -2091.84255370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.89919599 eV
energy without entropy = -398.90627977 energy(sigma->0) = -398.90155725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12423
total energy-change (2. order) : 0.3851405E-01 (-0.3701015E-03)
number of electron 674.0000010 magnetization 2.7715234
augmentation part 199.7516449 magnetization 1.7786073
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -1.599989 electrons x Angstroem
Tr[quadrupol] -14423.063229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.074891 eV
added-field ion interaction -108.927255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12623E+01 rms(broyden)= 0.12623E+01
rms(prec ) = 0.14445E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0679
7.8053 7.8053 2.8350 2.8350 2.7633 2.7633 1.5667 1.5667 1.2738 1.2738
0.9401 0.9401 0.7725 0.7725 0.7227 0.6601 0.5370 0.5370 0.5638 0.0129
0.4851 0.3436 0.3436 0.0663 0.3831 0.3831 0.1372 0.3598 0.3481 0.2237
0.2237 0.1706 0.1799 0.1799 0.2127 0.2127 0.3079 0.2447 0.2874 0.2708
0.2708 0.2709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1244.65013501
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403020.83903814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.67259912
PAW double counting = 61847.43137175 -60226.32227067
entropy T*S EENTRO = 0.00712551
eigenvalues EBANDS = -2081.58159349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.86068194 eV
energy without entropy = -398.86780745 energy(sigma->0) = -398.86305711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13428
total energy-change (2. order) : 0.2097689E+00 (-0.1255058E-02)
number of electron 674.0000010 magnetization 2.8032481
augmentation part 199.7556650 magnetization 1.8714384
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -1.643574 electrons x Angstroem
Tr[quadrupol] -14423.413274
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.079027 eV
added-field ion interaction -111.894550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12624E+01 rms(broyden)= 0.12624E+01
rms(prec ) = 0.14513E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0661
7.4793 7.4793 3.5414 3.5414 2.6982 2.6982 1.5558 1.5558 1.3147 1.3147
0.8943 0.8943 0.7781 0.7781 0.7106 0.7106 0.6890 0.4967 0.4967 0.5358
0.5358 0.0294 0.0144 0.4235 0.3553 0.3553 0.3669 0.1628 0.1628 0.3303
0.1674 0.1717 0.1717 0.1797 0.1917 0.2121 0.2121 0.3065 0.2425 0.2636
0.2636 0.2846 0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1241.67870455
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403028.97605684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.96578951
PAW double counting = 61839.81779187 -60218.70589947
entropy T*S EENTRO = 0.00727728
eigenvalues EBANDS = -2070.55950889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.65091301 eV
energy without entropy = -398.65819029 energy(sigma->0) = -398.65333877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11487
total energy-change (2. order) :-0.1372087E+00 (-0.2871831E-03)
number of electron 674.0000010 magnetization 2.9236473
augmentation part 199.7527917 magnetization 1.9873473
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -1.670909 electrons x Angstroem
Tr[quadrupol] -14423.653771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.081678 eV
added-field ion interaction -113.755489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12614E+01 rms(broyden)= 0.12614E+01
rms(prec ) = 0.14528E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1264
9.1166 9.1166 3.2392 3.2392 2.6756 2.6756 1.7361 1.7361 1.2470 1.2470
0.9086 0.9086 0.8604 0.8604 0.7473 0.7473 0.6901 0.5608 0.5608 0.5198
0.5198 0.0116 0.0544 0.2745 0.2745 0.4476 0.3911 0.3769 0.3769 0.1269
0.3227 0.3008 0.2852 0.2760 0.2682 0.2527 0.2527 0.2291 0.2111 0.1964
0.1704 0.1793 0.1793 0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1239.81511431
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403035.86838581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.90413523
PAW double counting = 61848.38577459 -60227.27502798
entropy T*S EENTRO = 0.00734465
eigenvalues EBANDS = -2061.87806563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.78812169 eV
energy without entropy = -398.79546633 energy(sigma->0) = -398.79056990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15945
total energy-change (2. order) :-0.5578277E+00 (-0.3562989E-02)
number of electron 674.0000010 magnetization 1.9560312
augmentation part 199.6372492 magnetization 0.7926279
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -1.773983 electrons x Angstroem
Tr[quadrupol] -14424.408472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.092065 eV
added-field ion interaction -120.772755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12873E+01 rms(broyden)= 0.12872E+01
rms(prec ) = 0.15072E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0590
9.4355 6.4410 2.7046 2.7046 2.5817 1.8768 1.8768 1.5043 1.5043 1.0447
0.7779 0.7779 0.0960 0.6705 0.6705 0.5336 0.5336 0.5815 0.5815 0.5705
0.0113 0.0461 0.0698 0.4609 0.3403 0.3403 0.4217 0.3478 0.3478 0.1695
0.1748 0.1814 0.1886 0.2074 0.2931 0.2931 0.2337 0.2493 0.2493 0.2665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1232.78746112
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403058.11346409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.65671064
PAW double counting = 61886.35429162 -60265.24569631
entropy T*S EENTRO = 0.00936576
eigenvalues EBANDS = -2032.91560710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.34594940 eV
energy without entropy = -399.35531516 energy(sigma->0) = -399.34907132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16060
total energy-change (2. order) : 0.9565787E+00 (-0.6427189E-02)
number of electron 674.0000010 magnetization 1.9022976
augmentation part 199.7571962 magnetization 1.1016104
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -1.731597 electrons x Angstroem
Tr[quadrupol] -14423.849073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.087719 eV
added-field ion interaction -117.887139 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13023E+01 rms(broyden)= 0.13023E+01
rms(prec ) = 0.15077E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0436
9.4272 6.4392 2.7348 2.7348 2.6592 1.8927 1.8927 1.4897 1.4897 1.0641
0.7758 0.7758 0.6627 0.6627 0.5590 0.5590 0.0970 0.6051 0.5699 0.5699
0.0121 0.4624 0.0462 0.0672 0.4228 0.3848 0.3848 0.2590 0.2590 0.3098
0.3001 0.2852 0.2852 0.2659 0.2421 0.2364 0.1977 0.1695 0.1832 0.1781
0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1235.67742401
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403038.13678907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.29583710
PAW double counting = 61845.45157306 -60224.38085537
entropy T*S EENTRO = 0.00890087
eigenvalues EBANDS = -2055.42645028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.38937070 eV
energy without entropy = -398.39827158 energy(sigma->0) = -398.39233766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13948
total energy-change (2. order) :-0.3980177E+00 (-0.1233658E-02)
number of electron 674.0000010 magnetization 1.8796894
augmentation part 199.5825151 magnetization 0.6921999
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -1.788094 electrons x Angstroem
Tr[quadrupol] -14424.331173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.093536 eV
added-field ion interaction -121.733436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13605E+01 rms(broyden)= 0.13604E+01
rms(prec ) = 0.15967E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0899
12.0472 6.5919 2.7291 2.7291 2.5068 1.8110 1.8110 1.4912 1.4912 1.1319
0.7641 0.7641 0.6175 0.6175 0.7092 0.7092 0.5913 0.5913 0.6021 0.2662
0.2662 0.0109 0.0254 0.4644 0.0702 0.4367 0.3805 0.3805 0.1302 0.3145
0.2980 0.2894 0.2777 0.2590 0.2476 0.2266 0.2266 0.1953 0.1685 0.1759
0.1799 0.1799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1231.82530987
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403051.97905312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.10744306
PAW double counting = 61865.95906110 -60244.88666218
entropy T*S EENTRO = 0.01196823
eigenvalues EBANDS = -2037.94644435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.78738843 eV
energy without entropy = -398.79935666 energy(sigma->0) = -398.79137784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13653
total energy-change (2. order) : 0.1123458E+00 (-0.1355283E-02)
number of electron 674.0000009 magnetization 2.1474986
augmentation part 199.3458795 magnetization 0.3802838
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -1.831138 electrons x Angstroem
Tr[quadrupol] -14424.599644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.098093 eV
added-field ion interaction -124.663879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17028E+01 rms(broyden)= 0.17027E+01
rms(prec ) = 0.19518E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0300
9.8858 7.0407 2.7472 2.7472 2.2836 1.8910 1.8910 1.5018 1.5018 1.1579
0.8070 0.8070 0.5843 0.5843 0.6740 0.6740 0.6011 0.6011 0.6282 0.0432
0.0171 0.2572 0.2572 0.4575 0.4372 0.0623 0.3707 0.3707 0.0998 0.3484
0.2803 0.2803 0.2959 0.2896 0.2679 0.2396 0.2449 0.1956 0.1694 0.1694
0.1725 0.1725 0.1809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1228.89030920
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403059.71189881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.34549095
PAW double counting = 61874.46025933 -60253.37422055
entropy T*S EENTRO = 0.03070526
eigenvalues EBANDS = -2027.43667703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.67504268 eV
energy without entropy = -398.70574794 energy(sigma->0) = -398.68527776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14244
total energy-change (2. order) : 0.1387974E+00 (-0.1727568E-02)
number of electron 674.0000010 magnetization 2.4619994
augmentation part 199.7507824 magnetization 1.6453146
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -1.749611 electrons x Angstroem
Tr[quadrupol] -14424.060439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.089553 eV
added-field ion interaction -119.113546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12844E+01 rms(broyden)= 0.12842E+01
rms(prec ) = 0.14860E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0027
9.6884 6.4098 2.7295 2.7295 2.3690 1.9216 1.9216 1.4994 1.4994 1.2113
0.8374 0.8374 0.6923 0.6923 0.6200 0.6200 0.6911 0.6292 0.6292 0.0480
0.0075 0.4811 0.0397 0.2373 0.2373 0.4289 0.3710 0.3710 0.3559 0.1668
0.1668 0.1679 0.1679 0.1689 0.1814 0.1814 0.1939 0.3018 0.2962 0.2942
0.2788 0.2607 0.2432 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1234.44918211
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403044.99914323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.22243831
PAW double counting = 61857.70662970 -60236.61128241
entropy T*S EENTRO = 0.01060816
eigenvalues EBANDS = -2047.43566688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.53624527 eV
energy without entropy = -398.54685342 energy(sigma->0) = -398.53978132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13443
total energy-change (2. order) :-0.4947582E+00 (-0.1544000E-02)
number of electron 674.0000010 magnetization 3.1299221
augmentation part 199.5092938 magnetization 1.7339861
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -1.779780 electrons x Angstroem
Tr[quadrupol] -14424.192232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.092668 eV
added-field ion interaction -121.167430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14243E+01 rms(broyden)= 0.14243E+01
rms(prec ) = 0.16692E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7700
2.7495 2.7495 2.6899 2.6899 2.1805 1.5307 1.5307 1.1957 1.0717 1.0717
0.6702 0.6702 0.6898 0.6898 0.7314 0.7314 0.5954 0.5954 0.5273 0.5273
0.0029 0.0253 0.4597 0.4281 0.1158 0.3932 0.3723 0.2993 0.2993 0.1617
0.1704 0.1807 0.1786 0.3065 0.2116 0.2315 0.2865 0.2682 0.2682 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1232.39218327
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403051.76418469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.89543602
PAW double counting = 61875.82654613 -60254.71146573
entropy T*S EENTRO = 0.01533371
eigenvalues EBANDS = -2038.80584112
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.03100344 eV
energy without entropy = -399.04633715 energy(sigma->0) = -399.03611468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.2569892E+01 (-0.7589606E+00)
number of electron 674.0000010 magnetization 3.1887474
augmentation part 201.0838875 magnetization 2.6835135
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.787253 electrons x Angstroem
Tr[quadrupol] -14407.970489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018131 eV
added-field ion interaction 46.549619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15215E+01 rms(broyden)= 0.15197E+01
rms(prec ) = 0.16522E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7544
2.7689 2.7689 2.7365 2.7365 2.1086 1.5421 1.5421 1.1958 1.0615 1.0615
0.6885 0.6885 0.7100 0.7100 0.7383 0.7383 0.5381 0.5381 0.5782 0.5782
0.0045 0.0045 0.0251 0.4651 0.1158 0.3976 0.3976 0.3813 0.1612 0.1705
0.1807 0.1788 0.2985 0.2985 0.3056 0.2106 0.2312 0.2851 0.2690 0.2690
0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.18376976
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402578.70691286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.11340162
PAW double counting = 61195.27301040 -59573.92279219
entropy T*S EENTRO = -0.00322506
eigenvalues EBANDS = -2681.65913574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.60089510 eV
energy without entropy = -401.59767005 energy(sigma->0) = -401.59982008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17229
total energy-change (2. order) :-0.1147777E+01 (-0.7620014E-02)
number of electron 674.0000010 magnetization 3.2192132
augmentation part 201.0407481 magnetization 2.6917995
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.761489 electrons x Angstroem
Tr[quadrupol] -14407.996951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016964 eV
added-field ion interaction 42.754194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14891E+01 rms(broyden)= 0.14890E+01
rms(prec ) = 0.16127E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7401
2.7826 2.7826 2.7536 2.7536 2.1107 1.5453 1.5453 1.2072 1.0554 1.0554
0.6884 0.6884 0.7134 0.7134 0.7369 0.7369 0.5473 0.5473 0.5733 0.5733
0.0363 0.0363 0.0045 0.0253 0.4645 0.3980 0.3980 0.3798 0.1289 0.2963
0.2963 0.1585 0.3070 0.1706 0.1806 0.1787 0.2108 0.2303 0.2850 0.2695
0.2695 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.38951201
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402583.57201587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.79436588
PAW double counting = 61206.38964288 -59585.04417181
entropy T*S EENTRO = -0.00436131
eigenvalues EBANDS = -2672.82263290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.74867217 eV
energy without entropy = -402.74431086 energy(sigma->0) = -402.74721840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12964
total energy-change (2. order) :-0.7588411E-01 (-0.4743857E-03)
number of electron 674.0000010 magnetization 3.1650060
augmentation part 201.0308454 magnetization 2.6200030
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.742726 electrons x Angstroem
Tr[quadrupol] -14408.006635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016138 eV
added-field ion interaction 39.484738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14684E+01 rms(broyden)= 0.14684E+01
rms(prec ) = 0.15902E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7333
2.7926 2.7926 2.7640 2.7640 2.1183 1.5391 1.5391 1.2098 1.0454 1.0454
0.6946 0.6946 0.7216 0.7216 0.7342 0.7342 0.1527 0.1527 0.5504 0.5504
0.5680 0.5680 0.0044 0.0258 0.4640 0.3987 0.3905 0.3905 0.1195 0.2984
0.2984 0.1620 0.1639 0.1699 0.1792 0.1854 0.2145 0.2351 0.3003 0.2846
0.2491 0.2710 0.2737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.12088094
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402586.95331281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.63018942
PAW double counting = 61209.34173991 -59587.99672789
entropy T*S EENTRO = -0.00437470
eigenvalues EBANDS = -2666.08394012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.82455628 eV
energy without entropy = -402.82018158 energy(sigma->0) = -402.82309805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15619
total energy-change (2. order) :-0.1258077E+00 (-0.2590197E-02)
number of electron 674.0000010 magnetization 3.1694349
augmentation part 200.9290223 magnetization 2.4942886
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.671780 electrons x Angstroem
Tr[quadrupol] -14408.611262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013202 eV
added-field ion interaction 35.713103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13294E+01 rms(broyden)= 0.13293E+01
rms(prec ) = 0.14331E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7234
2.7850 2.7850 2.7553 2.7553 2.1494 1.5375 1.5375 1.2047 1.0390 1.0390
0.2546 0.7044 0.7044 0.7300 0.7300 0.7427 0.7427 0.5224 0.5224 0.5732
0.5732 0.2024 0.2024 0.0043 0.0254 0.4646 0.1250 0.1250 0.3988 0.3907
0.3907 0.3043 0.3043 0.1596 0.1705 0.1817 0.1791 0.2083 0.3005 0.2321
0.2846 0.2682 0.2682 0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.35218230
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402602.85402532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.06276617
PAW double counting = 61229.75031272 -59608.40787642
entropy T*S EENTRO = -0.00502482
eigenvalues EBANDS = -2645.96968754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.95036394 eV
energy without entropy = -402.94533912 energy(sigma->0) = -402.94868900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11186
total energy-change (2. order) : 0.2096856E-01 (-0.8986920E-04)
number of electron 674.0000010 magnetization 4.4769771
augmentation part 200.9314013 magnetization 3.8015887
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.671168 electrons x Angstroem
Tr[quadrupol] -14408.623437
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013178 eV
added-field ion interaction 35.680597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13321E+01 rms(broyden)= 0.13320E+01
rms(prec ) = 0.14360E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7012
2.5509 2.5509 2.4732 2.4732 1.5923 1.5092 1.5092 1.2459 1.0260 0.2446
0.2446 0.7174 0.7174 0.8029 0.8029 0.6280 0.6280 0.6197 0.0152 0.0129
0.5076 0.4900 0.4900 0.0743 0.2282 0.2282 0.4006 0.3534 0.3203 0.3203
0.1589 0.2020 0.2020 0.1799 0.1852 0.2474 0.2913 0.2680 0.2686 0.2686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.31970057
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402602.95415890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.07122811
PAW double counting = 61228.51228641 -59607.17522940
entropy T*S EENTRO = -0.00499591
eigenvalues EBANDS = -2645.81921522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.92939538 eV
energy without entropy = -402.92439947 energy(sigma->0) = -402.92773007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17896
total energy-change (2. order) :-0.4290445E+01 (-0.5131917E-01)
number of electron 674.0000009 magnetization 4.4783695
augmentation part 202.3409750 magnetization 3.4081227
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 1.172306 electrons x Angstroem
Tr[quadrupol] -14403.975751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.040205 eV
added-field ion interaction 62.322039 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30004E+01 rms(broyden)= 0.29993E+01
rms(prec ) = 0.34621E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6843
2.5517 2.5517 2.5067 2.5067 1.5192 1.5192 1.5623 1.2424 1.0479 0.2031
0.8705 0.1668 0.7182 0.7182 0.7734 0.0683 0.5982 0.5982 0.6321 0.0114
0.0114 0.5125 0.4893 0.4893 0.0753 0.3972 0.2323 0.2323 0.3535 0.3174
0.3174 0.1555 0.2007 0.2007 0.1800 0.1849 0.2910 0.2478 0.2680 0.2680
0.2672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.93411505
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402486.07039428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.89873588
PAW double counting = 61093.87029083 -59472.60026427
entropy T*S EENTRO = -0.01240767
eigenvalues EBANDS = -2795.36090456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.21984004 eV
energy without entropy = -407.20743237 energy(sigma->0) = -407.21570415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14956
total energy-change (2. order) : 0.1333153E+01 (-0.9628478E-03)
number of electron 674.0000009 magnetization 4.2949081
augmentation part 202.3266650 magnetization 3.2305194
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 1.141589 electrons x Angstroem
Tr[quadrupol] -14404.204360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.038126 eV
added-field ion interaction 60.689083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29782E+01 rms(broyden)= 0.29782E+01
rms(prec ) = 0.34386E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6813
2.5468 2.5468 2.5228 2.5228 1.6083 1.5165 1.5165 1.2552 1.0367 0.3193
0.3193 0.8620 0.7345 0.7345 0.7715 0.6407 0.6029 0.6029 0.4988 0.4906
0.4906 0.2246 0.2246 0.0074 0.0198 0.0639 0.1096 0.1096 0.3978 0.3532
0.3191 0.3191 0.1644 0.1792 0.1812 0.2256 0.2256 0.2913 0.2691 0.2691
0.2683 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.30323891
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402493.01605377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.57990815
PAW double counting = 61101.93755644 -59480.65659333
entropy T*S EENTRO = -0.01135316
eigenvalues EBANDS = -2786.14437914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.88668693 eV
energy without entropy = -405.87533377 energy(sigma->0) = -405.88290254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15613
total energy-change (2. order) :-0.2487680E+00 (-0.1102100E-02)
number of electron 674.0000009 magnetization 4.4078845
augmentation part 202.3174565 magnetization 3.4235886
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 1.158730 electrons x Angstroem
Tr[quadrupol] -14403.923228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.039279 eV
added-field ion interaction 61.600334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29959E+01 rms(broyden)= 0.29959E+01
rms(prec ) = 0.34542E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6778
2.5721 2.5721 2.4954 2.4954 1.6026 1.5133 1.5133 1.2597 0.4736 1.0362
0.8641 0.7222 0.7222 0.8018 0.3057 0.3057 0.6353 0.6353 0.6281 0.5159
0.4757 0.4757 0.2343 0.2343 0.0124 0.0306 0.0306 0.0825 0.4087 0.3537
0.1678 0.1678 0.3183 0.3183 0.1806 0.1822 0.2236 0.2236 0.2921 0.2524
0.2719 0.2719 0.2683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.21333662
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402487.01531904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.83583937
PAW double counting = 61100.02542711 -59478.69637706
entropy T*S EENTRO = -0.01050991
eigenvalues EBANDS = -2793.60884097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.13545492 eV
energy without entropy = -406.12494500 energy(sigma->0) = -406.13195161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14244
total energy-change (2. order) : 0.4820611E+00 (-0.6948398E-03)
number of electron 674.0000009 magnetization 4.3549798
augmentation part 202.3208241 magnetization 3.3022584
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 1.158780 electrons x Angstroem
Tr[quadrupol] -14403.903704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.039283 eV
added-field ion interaction 61.602975 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29960E+01 rms(broyden)= 0.29960E+01
rms(prec ) = 0.34544E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6747
2.5756 2.5756 2.4762 2.4762 1.6104 1.5252 1.5252 1.2740 0.5423 1.0484
0.5142 0.5142 0.8704 0.7869 0.6737 0.6737 0.6568 0.6568 0.6341 0.5195
0.4753 0.4753 0.0265 0.0128 0.0206 0.2537 0.2537 0.4055 0.0758 0.0863
0.3523 0.3178 0.3178 0.1607 0.1607 0.1821 0.1797 0.2219 0.2219 0.2913
0.2721 0.2721 0.2545 0.2683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.21597349
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402486.72426786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.15943412
PAW double counting = 61097.11834694 -59475.80441217
entropy T*S EENTRO = -0.01127671
eigenvalues EBANDS = -2793.72818054
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.65339378 eV
energy without entropy = -405.64211707 energy(sigma->0) = -405.64963488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10838
total energy-change (2. order) :-0.1483776E+00 (-0.3832469E-04)
number of electron 674.0000009 magnetization 2.5948894
augmentation part 202.3210348 magnetization 1.5666417
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 1.161902 electrons x Angstroem
Tr[quadrupol] -14403.879652
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.039494 eV
added-field ion interaction 61.768941 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29983E+01 rms(broyden)= 0.29983E+01
rms(prec ) = 0.34570E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6494
2.3542 2.3542 1.7190 1.6519 1.6519 0.8863 0.8863 1.0772 1.0772 1.0515
1.0515 0.8745 0.7109 0.7109 0.3374 0.3374 0.6979 0.6979 0.4414 0.4414
0.5735 0.0115 0.0170 0.0335 0.4224 0.4224 0.1012 0.3494 0.3494 0.3259
0.1695 0.1758 0.1888 0.2120 0.2649 0.2649 0.2369 0.2886 0.2886 0.2706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.38172812
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402485.94087219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.11451381
PAW double counting = 61096.11534899 -59474.79575558
entropy T*S EENTRO = -0.01126918
eigenvalues EBANDS = -2794.78645436
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.80177143 eV
energy without entropy = -405.79050225 energy(sigma->0) = -405.79801504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.7137219E+01 (-0.1540587E+00)
number of electron 674.0000009 magnetization 1.4745738
augmentation part 202.3074894 magnetization 1.3165337
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 1.203472 electrons x Angstroem
Tr[quadrupol] -14403.862569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.042371 eV
added-field ion interaction 63.978925 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30062E+01 rms(broyden)= 0.30062E+01
rms(prec ) = 0.34720E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6593
2.5057 2.5057 1.9744 1.5671 1.5671 0.9818 0.9818 1.0627 1.0627 1.0520
1.0520 0.8875 0.7948 0.7948 0.7159 0.6997 0.3116 0.3116 0.4695 0.4695
0.5551 0.0095 0.0206 0.0334 0.4419 0.4419 0.1070 0.3910 0.3109 0.3109
0.1790 0.1790 0.1726 0.1801 0.2141 0.3197 0.3197 0.2437 0.2623 0.2845
0.2845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.58883512
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402477.73853791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.36014292
PAW double counting = 61098.86706348 -59477.54376267
entropy T*S EENTRO = -0.00922953
eigenvalues EBANDS = -2807.58449120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.93899083 eV
energy without entropy = -412.92976129 energy(sigma->0) = -412.93591431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17905
total energy-change (2. order) : 0.6761099E+00 (-0.2520754E-01)
number of electron 674.0000009 magnetization 0.0149537
augmentation part 202.2670478 magnetization 0.3187147
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 1.106366 electrons x Angstroem
Tr[quadrupol] -14404.490594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035809 eV
added-field ion interaction 58.816561 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29903E+01 rms(broyden)= 0.29903E+01
rms(prec ) = 0.34499E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6712
2.7600 2.7600 2.1001 1.5135 1.5135 1.0118 1.0118 1.1569 1.1569 1.0598
1.0598 0.8343 0.8343 0.8973 0.7008 0.7008 0.4875 0.4875 0.3213 0.3213
0.5564 0.0086 0.0258 0.0258 0.4446 0.4446 0.1128 0.3436 0.3436 0.3110
0.3110 0.1970 0.1970 0.1786 0.1786 0.1945 0.2027 0.3235 0.2918 0.2918
0.2543 0.2618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.43303309
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402492.08938300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.69479106
PAW double counting = 61109.28068795 -59487.92670102
entropy T*S EENTRO = -0.00856855
eigenvalues EBANDS = -2786.76772944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.26288095 eV
energy without entropy = -412.25431240 energy(sigma->0) = -412.26002477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.6819653E+01 (-0.9358134E-01)
number of electron 674.0000009 magnetization -0.3664524
augmentation part 202.0360342 magnetization -0.0100805
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.824594 electrons x Angstroem
Tr[quadrupol] -14406.629084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019892 eV
added-field ion interaction 43.837023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27869E+01 rms(broyden)= 0.27868E+01
rms(prec ) = 0.31922E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6653
3.1033 2.4315 2.2060 1.5798 1.5798 0.9994 0.9994 1.0945 1.0945 1.0339
1.0339 0.9346 0.9346 0.8968 0.7312 0.6695 0.3194 0.3194 0.4854 0.4854
0.5311 0.0100 0.0260 0.0260 0.4646 0.4646 0.0853 0.1320 0.3115 0.3115
0.3427 0.3427 0.2350 0.2350 0.1797 0.1797 0.1848 0.2034 0.3135 0.2894
0.2894 0.2533 0.2633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.46941213
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402545.84295660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.60320043
PAW double counting = 61102.43830665 -59481.11027419
entropy T*S EENTRO = -0.01361638
eigenvalues EBANDS = -2714.10828928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.44322826 eV
energy without entropy = -405.42961188 energy(sigma->0) = -405.43868947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17228
total energy-change (2. order) : 0.1375942E+00 (-0.4630632E-02)
number of electron 674.0000009 magnetization -0.3242554
augmentation part 201.5386586 magnetization 0.4107467
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.757296 electrons x Angstroem
Tr[quadrupol] -14407.212836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016778 eV
added-field ion interaction 40.259347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22475E+01 rms(broyden)= 0.22465E+01
rms(prec ) = 0.25276E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6500
3.0747 2.3301 2.3301 1.5838 1.5838 1.0609 1.0609 1.0511 1.0511 1.0490
1.0490 0.8938 0.8938 0.8976 0.7247 0.6718 0.3296 0.3296 0.4742 0.4742
0.5232 0.4660 0.4660 0.0047 0.0163 0.0308 0.0308 0.0865 0.1294 0.3124
0.3124 0.3408 0.3408 0.2345 0.2345 0.1789 0.1789 0.1858 0.2042 0.3152
0.2896 0.2896 0.2531 0.2608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.89485099
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402559.77766513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.90714488
PAW double counting = 61116.25914825 -59494.90082780
entropy T*S EENTRO = -0.00796538
eigenvalues EBANDS = -2695.80130883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.30563404 eV
energy without entropy = -405.29766867 energy(sigma->0) = -405.30297892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14151
total energy-change (2. order) :-0.1600168E+00 (-0.5020385E-03)
number of electron 674.0000009 magnetization -3.4420052
augmentation part 201.5277418 magnetization -2.7246020
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.743319 electrons x Angstroem
Tr[quadrupol] -14407.327223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016164 eV
added-field ion interaction 39.516292 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22236E+01 rms(broyden)= 0.22236E+01
rms(prec ) = 0.25020E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5878
2.0333 1.7908 1.7908 1.4835 1.4835 0.8521 0.8521 1.1117 0.8573 0.8573
0.9116 0.9116 0.8953 0.6600 0.6600 0.2766 0.2766 0.4890 0.4890 0.5068
0.5068 0.1371 0.1371 0.0042 0.0237 0.0331 0.3536 0.3536 0.1853 0.1853
0.3360 0.3130 0.2899 0.2537 0.2587 0.2166 0.2166 0.1633 0.1824 0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.15240976
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402563.03200135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.54840653
PAW double counting = 61121.81377626 -59500.46761395
entropy T*S EENTRO = -0.00814511
eigenvalues EBANDS = -2691.59347195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.46565085 eV
energy without entropy = -405.45750574 energy(sigma->0) = -405.46293581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.7469913E+01 (-0.3376756E+01)
number of electron 674.0000010 magnetization 0.0727850
augmentation part 200.1867339 magnetization 0.9918132
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.182760 electrons x Angstroem
Tr[quadrupol] -14416.964798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000977 eV
added-field ion interaction -11.351748 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10336E+01 rms(broyden)= 0.10295E+01
rms(prec ) = 0.10519E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5807
2.0116 1.8466 1.8466 1.4886 1.4886 0.7999 0.7999 1.0449 0.9845 0.9845
0.8628 0.8628 0.8641 0.6679 0.6679 0.3250 0.3250 0.5032 0.5032 0.5351
0.0361 0.4572 0.0082 0.0147 0.0794 0.0794 0.3594 0.3594 0.3308 0.3308
0.1873 0.1873 0.2921 0.1644 0.1844 0.1844 0.1776 0.2158 0.2452 0.2452
0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.29955661
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402803.78950405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29337402
PAW double counting = 61386.58558192 -59764.88168831
entropy T*S EENTRO = 0.01859772
eigenvalues EBANDS = -2401.58247085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.93556397 eV
energy without entropy = -412.95416169 energy(sigma->0) = -412.94176321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.1152577E+01 (-0.2696931E+00)
number of electron 674.0000010 magnetization 0.3748491
augmentation part 200.1607510 magnetization 0.8204617
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.374241 electrons x Angstroem
Tr[quadrupol] -14418.097560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004097 eV
added-field ion interaction -24.361737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72491E+00 rms(broyden)= 0.72442E+00
rms(prec ) = 0.73200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5718
1.9819 1.8374 1.8374 1.4802 1.4802 1.2760 0.7416 0.7416 0.8796 0.8796
0.9647 0.9647 0.9032 0.6738 0.6738 0.3671 0.3671 0.4911 0.4911 0.5305
0.0356 0.4494 0.0439 0.0439 0.0107 0.0535 0.0674 0.3536 0.3536 0.3360
0.3360 0.1856 0.1856 0.2917 0.2609 0.2453 0.2453 0.2408 0.1923 0.1718
0.1760 0.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.28644733
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402848.31503065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.56780459
PAW double counting = 61507.36080153 -59885.94056506
entropy T*S EENTRO = 0.00465602
eigenvalues EBANDS = -2343.17324416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.08814143 eV
energy without entropy = -414.09279745 energy(sigma->0) = -414.08969344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17819
total energy-change (2. order) :-0.3648595E+00 (-0.1162065E-01)
number of electron 674.0000010 magnetization 0.5861630
augmentation part 200.1326521 magnetization 0.9628482
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.486711 electrons x Angstroem
Tr[quadrupol] -14418.817312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006930 eV
added-field ion interaction -34.587414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68258E+00 rms(broyden)= 0.68255E+00
rms(prec ) = 0.68977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5762
2.0308 1.7044 1.7044 1.6448 1.6448 0.7639 0.7639 1.3403 0.8703 0.8703
0.9673 0.9673 0.8869 0.6878 0.6878 0.4104 0.4104 0.2844 0.2844 0.4508
0.4508 0.5300 0.0421 0.4507 0.0043 0.0173 0.0825 0.0825 0.2202 0.2202
0.3422 0.3422 0.3492 0.2941 0.2941 0.1616 0.1757 0.1805 0.2063 0.2063
0.2449 0.2449 0.2605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.05793741
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402876.48925741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.17648924
PAW double counting = 61536.44834148 -59915.01328738
entropy T*S EENTRO = 0.00429902
eigenvalues EBANDS = -2304.75851225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.45300092 eV
energy without entropy = -414.45729995 energy(sigma->0) = -414.45443393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17880
total energy-change (2. order) :-0.6387005E+00 (-0.1721326E-01)
number of electron 674.0000010 magnetization 1.0131060
augmentation part 199.7420734 magnetization 0.3285447
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.706593 electrons x Angstroem
Tr[quadrupol] -14420.443895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014606 eV
added-field ion interaction -52.321229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71386E+00 rms(broyden)= 0.71263E+00
rms(prec ) = 0.76250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5781
2.3252 1.7601 1.7601 1.5637 1.5637 1.3505 0.7771 0.7771 0.9702 0.9702
0.8470 0.8470 0.9109 0.7119 0.6662 0.4478 0.4478 0.3369 0.3369 0.4729
0.4729 0.5210 0.0476 0.4436 0.0048 0.0175 0.1733 0.1733 0.0772 0.0772
0.3665 0.3665 0.3481 0.2951 0.2951 0.2617 0.2617 0.2568 0.2092 0.2092
0.1938 0.1695 0.1759 0.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.31644621
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402929.55800274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.96061748
PAW double counting = 61594.37289704 -59972.93099099
entropy T*S EENTRO = 0.01293926
eigenvalues EBANDS = -2234.38659663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.09170140 eV
energy without entropy = -415.10464066 energy(sigma->0) = -415.09601449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17790
total energy-change (2. order) :-0.3287163E+00 (-0.8399737E-02)
number of electron 674.0000010 magnetization 1.7927660
augmentation part 199.7369732 magnetization 1.0496586
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.731545 electrons x Angstroem
Tr[quadrupol] -14420.164535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015656 eV
added-field ion interaction -56.351551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69000E+00 rms(broyden)= 0.68993E+00
rms(prec ) = 0.74346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5567
2.1961 1.8739 1.6768 1.6768 0.7430 0.7430 1.1216 1.0233 0.9756 0.7347
0.7347 0.5469 0.5469 0.6776 0.5938 0.5938 0.6169 0.1557 0.1557 0.0493
0.4059 0.4059 0.4461 0.4270 0.0040 0.0641 0.0641 0.0546 0.3706 0.3383
0.2994 0.2994 0.2651 0.2524 0.2190 0.2190 0.1623 0.1807 0.1776 0.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.28507418
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402926.76946666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.71824058
PAW double counting = 61633.18249635 -60011.76495446
entropy T*S EENTRO = 0.01246140
eigenvalues EBANDS = -2233.20525806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.42041771 eV
energy without entropy = -415.43287911 energy(sigma->0) = -415.42457151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17869
total energy-change (2. order) :-0.4394871E-01 (-0.1090149E-01)
number of electron 674.0000010 magnetization 1.9366861
augmentation part 199.7599436 magnetization 1.0722065
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.684401 electrons x Angstroem
Tr[quadrupol] -14419.709357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013703 eV
added-field ion interaction -52.720000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68994E+00 rms(broyden)= 0.68993E+00
rms(prec ) = 0.74313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5572
2.1956 2.1065 1.6519 1.6519 0.7391 0.7391 1.0994 1.0482 0.9700 0.7959
0.7959 0.5480 0.5480 0.6884 0.5859 0.5859 0.6271 0.0517 0.1288 0.1288
0.4053 0.4053 0.0040 0.0680 0.0680 0.0566 0.4475 0.4226 0.3719 0.3263
0.3263 0.2830 0.2830 0.2706 0.2534 0.1657 0.2316 0.2187 0.1773 0.1904
0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.91857845
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402913.70773083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.58518621
PAW double counting = 61648.36630795 -60027.02770825
entropy T*S EENTRO = 0.01155011
eigenvalues EBANDS = -2249.73153903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46436642 eV
energy without entropy = -415.47591653 energy(sigma->0) = -415.46821646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17479
total energy-change (2. order) :-0.2432602E+00 (-0.3954506E-02)
number of electron 674.0000010 magnetization 1.9532264
augmentation part 199.7558700 magnetization 1.0565403
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.747383 electrons x Angstroem
Tr[quadrupol] -14420.066729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016341 eV
added-field ion interaction -57.571576 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68981E+00 rms(broyden)= 0.68981E+00
rms(prec ) = 0.74740E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5629
2.3122 2.1937 1.3019 1.6463 1.6463 1.2059 0.8247 0.8247 1.0080 0.9372
0.3055 0.5574 0.5574 0.1432 0.7278 0.5900 0.5900 0.6452 0.1161 0.1161
0.0010 0.4116 0.4116 0.4438 0.4438 0.0464 0.0849 0.0849 0.2345 0.2345
0.3530 0.3530 0.3120 0.2900 0.2663 0.1656 0.2291 0.2291 0.2272 0.2076
0.1773 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.06436461
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402925.41263016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.53201658
PAW double counting = 61675.03728079 -60053.74745927
entropy T*S EENTRO = 0.01116662
eigenvalues EBANDS = -2233.31335471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70762658 eV
energy without entropy = -415.71879320 energy(sigma->0) = -415.71134879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15069
total energy-change (2. order) :-0.1322673E+00 (-0.5773231E-03)
number of electron 674.0000010 magnetization 2.0247286
augmentation part 199.7524843 magnetization 1.1201716
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.771328 electrons x Angstroem
Tr[quadrupol] -14420.182966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017405 eV
added-field ion interaction -59.416057 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69207E+00 rms(broyden)= 0.69207E+00
rms(prec ) = 0.75133E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5681
2.3855 2.1311 1.6896 1.6896 0.8517 0.8517 1.1940 1.0621 0.8338 0.8338
0.9342 0.5372 0.5372 0.5830 0.5830 0.5895 0.5895 0.4856 0.4856 0.4630
0.4630 0.1551 0.1551 0.4697 0.4513 0.0641 0.0641 0.0069 0.0156 0.0670
0.3453 0.3453 0.3030 0.2882 0.2882 0.2624 0.1559 0.2389 0.2193 0.2193
0.1804 0.1804 0.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.21881890
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402929.40873599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.48626602
PAW double counting = 61686.49942843 -60065.21904811
entropy T*S EENTRO = 0.01146506
eigenvalues EBANDS = -2227.54907720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.83989392 eV
energy without entropy = -415.85135898 energy(sigma->0) = -415.84371561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16734
total energy-change (2. order) :-0.2753392E+00 (-0.1965103E-02)
number of electron 674.0000010 magnetization 2.1696929
augmentation part 199.7129524 magnetization 1.3129317
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.809050 electrons x Angstroem
Tr[quadrupol] -14420.461887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019149 eV
added-field ion interaction -62.321765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70439E+00 rms(broyden)= 0.70438E+00
rms(prec ) = 0.77213E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5811
2.4467 1.7400 1.7400 1.0848 0.9754 1.4113 1.4113 1.0021 1.0021 1.1124
0.9272 0.6959 0.6959 0.5197 0.5197 0.6344 0.6344 0.5834 0.5834 0.5709
0.1348 0.1348 0.0652 0.0652 0.0008 0.4153 0.4153 0.4437 0.0336 0.0653
0.3664 0.3664 0.3022 0.2887 0.2887 0.2627 0.2271 0.2271 0.2394 0.2193
0.1700 0.1862 0.1791 0.1791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.31136782
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402938.47656804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.38388741
PAW double counting = 61710.81232342 -60089.54453325
entropy T*S EENTRO = 0.01154942
eigenvalues EBANDS = -2215.73424890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11523315 eV
energy without entropy = -416.12678258 energy(sigma->0) = -416.11908296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17788
total energy-change (2. order) :-0.7754990E+00 (-0.1651196E-01)
number of electron 674.0000010 magnetization 2.4703758
augmentation part 199.3424670 magnetization 2.4622566
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.913838 electrons x Angstroem
Tr[quadrupol] -14421.187957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024431 eV
added-field ion interaction -70.393695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10020E+01 rms(broyden)= 0.10014E+01
rms(prec ) = 0.11471E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5688
2.2668 2.1944 1.7901 1.7901 1.2971 1.0608 0.7908 0.7908 0.9013 0.9013
0.2831 0.2831 0.7030 0.7030 0.4810 0.4810 0.6028 0.5216 0.5216 0.5389
0.0735 0.0735 0.0050 0.1469 0.1469 0.0376 0.0614 0.3543 0.3543 0.3110
0.3110 0.2942 0.2696 0.2390 0.2390 0.2190 0.1704 0.1817 0.1817 0.1786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1283.23415597
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402962.31642362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.27155276
PAW double counting = 61761.72828810 -60140.53614248
entropy T*S EENTRO = 0.04214588
eigenvalues EBANDS = -2184.43529774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89073218 eV
energy without entropy = -416.93287806 energy(sigma->0) = -416.90478081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17604
total energy-change (2. order) :-0.4162619E+00 (-0.1110688E-01)
number of electron 674.0000010 magnetization 2.8378017
augmentation part 199.3109672 magnetization 2.8233003
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -1.016130 electrons x Angstroem
Tr[quadrupol] -14421.871030
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030206 eV
added-field ion interaction -78.273379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99091E+00 rms(broyden)= 0.99089E+00
rms(prec ) = 0.11421E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5743
1.9895 2.5274 1.8804 1.8804 1.3014 1.0495 0.9191 0.9191 0.8059 0.8059
0.3255 0.3255 0.6572 0.6572 0.5185 0.5185 0.6218 0.6218 0.5036 0.5036
0.0739 0.0739 0.1476 0.1476 0.0007 0.0494 0.0767 0.3627 0.3627 0.3257
0.3257 0.3067 0.2708 0.2708 0.2421 0.2421 0.2207 0.1766 0.1766 0.1810
0.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1275.34869578
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402984.26589842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.26586691
PAW double counting = 61792.69379817 -60171.45303937
entropy T*S EENTRO = 0.04337409
eigenvalues EBANDS = -2155.06078016
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30699404 eV
energy without entropy = -417.35036813 energy(sigma->0) = -417.32145207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16547
total energy-change (2. order) : 0.2291841E+00 (-0.4862453E-02)
number of electron 674.0000010 magnetization 2.8151927
augmentation part 199.3087749 magnetization 2.7890765
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -1.023191 electrons x Angstroem
Tr[quadrupol] -14421.936996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030627 eV
added-field ion interaction -78.817268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99060E+00 rms(broyden)= 0.99059E+00
rms(prec ) = 0.11419E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5814
2.7590 1.7511 1.9315 1.9315 1.2648 1.0929 1.0929 1.0386 0.4128 0.8003
0.8003 0.5845 0.5845 0.7075 0.7075 0.2011 0.5919 0.5919 0.4748 0.4748
0.0788 0.0788 0.0018 0.1634 0.1634 0.3568 0.3568 0.3771 0.0562 0.0859
0.3391 0.3050 0.3050 0.2728 0.2728 0.2411 0.2411 0.1973 0.1885 0.1885
0.1747 0.1778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1274.80438647
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402986.23969829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.34784606
PAW double counting = 61795.73267947 -60174.46581818
entropy T*S EENTRO = 0.04269866
eigenvalues EBANDS = -2152.42089308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07780992 eV
energy without entropy = -417.12050858 energy(sigma->0) = -417.09204280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10111
total energy-change (2. order) :-0.2752976E-01 (-0.4274950E-04)
number of electron 674.0000010 magnetization 2.7716831
augmentation part 199.3079882 magnetization 2.7467998
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -1.025778 electrons x Angstroem
Tr[quadrupol] -14421.948570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030783 eV
added-field ion interaction -79.016505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98909E+00 rms(broyden)= 0.98909E+00
rms(prec ) = 0.11410E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5827
2.9161 1.9154 1.9154 1.0317 1.0317 1.2610 1.1641 1.1641 1.0357 0.8252
0.8252 0.6657 0.6657 0.6061 0.6061 0.6207 0.6207 0.4922 0.4922 0.0657
0.1018 0.1018 0.4688 0.4394 0.4394 0.0011 0.1179 0.1179 0.0555 0.0888
0.3622 0.3070 0.2940 0.2940 0.2738 0.2613 0.2407 0.2407 0.2101 0.1756
0.1756 0.1774 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1274.60499413
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402986.69863484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.34680583
PAW double counting = 61796.28005805 -60175.01492899
entropy T*S EENTRO = 0.04278119
eigenvalues EBANDS = -2151.78740401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10533968 eV
energy without entropy = -417.14812086 energy(sigma->0) = -417.11960007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17045
total energy-change (2. order) :-0.3581945E+00 (-0.4345225E-02)
number of electron 674.0000010 magnetization 2.2565901
augmentation part 199.3097928 magnetization 2.2368043
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -1.041867 electrons x Angstroem
Tr[quadrupol] -14422.022372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031756 eV
added-field ion interaction -80.255903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99195E+00 rms(broyden)= 0.99195E+00
rms(prec ) = 0.11454E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6054
3.0934 1.9434 1.9434 1.1660 1.1660 1.3637 1.3637 1.2658 1.0469 0.9276
0.9276 0.7243 0.7243 0.5026 0.5026 0.5870 0.5870 0.5867 0.5867 0.5150
0.5150 0.1449 0.1449 0.0178 0.0246 0.0246 0.0591 0.0995 0.3623 0.3623
0.3608 0.1274 0.3031 0.3031 0.3105 0.1749 0.1749 0.1878 0.1878 0.2091
0.2648 0.2648 0.2443 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1273.36462266
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402990.32863876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.26324546
PAW double counting = 61804.14916263 -60182.92373371
entropy T*S EENTRO = 0.04317750
eigenvalues EBANDS = -2147.15235894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46353420 eV
energy without entropy = -417.50671170 energy(sigma->0) = -417.47792670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17858
total energy-change (2. order) :-0.9214929E+00 (-0.2401551E-01)
number of electron 674.0000010 magnetization 1.7051061
augmentation part 199.3148251 magnetization 1.6967904
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -1.112801 electrons x Angstroem
Tr[quadrupol] -14422.329155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.036227 eV
added-field ion interaction -85.719981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10260E+01 rms(broyden)= 0.10260E+01
rms(prec ) = 0.11831E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5874
2.7928 1.8192 1.0674 1.0674 1.5851 1.1988 1.1988 1.0476 0.9209 0.9209
0.9195 0.9195 0.5719 0.5719 0.5951 0.5951 0.5451 0.4171 0.4171 0.4313
0.4313 0.0339 0.0030 0.0648 0.0648 0.1599 0.1599 0.0713 0.3430 0.3041
0.3041 0.1401 0.1683 0.1870 0.1870 0.2217 0.2822 0.2594 0.2594 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1267.89607304
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403002.68046888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.09183073
PAW double counting = 61827.78499946 -60206.66180553
entropy T*S EENTRO = 0.04392110
eigenvalues EBANDS = -2129.98056595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.38502707 eV
energy without entropy = -418.42894816 energy(sigma->0) = -418.39966743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17901
total energy-change (2. order) :-0.1937283E+00 (-0.1441258E-01)
number of electron 674.0000010 magnetization 1.8467259
augmentation part 199.3375467 magnetization 1.8454820
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -1.110856 electrons x Angstroem
Tr[quadrupol] -14422.325374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.036101 eV
added-field ion interaction -85.570193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10895E+01 rms(broyden)= 0.10895E+01
rms(prec ) = 0.12403E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5904
2.8229 1.9603 1.0649 1.0649 1.5337 1.1473 1.1473 0.9708 0.9708 1.0482
1.0099 1.0099 0.6514 0.6514 0.5471 0.5471 0.5083 0.5083 0.4284 0.4284
0.1042 0.1042 0.0340 0.4588 0.0031 0.0717 0.1092 0.1092 0.1283 0.3146
0.3146 0.3385 0.1726 0.1873 0.1902 0.2926 0.2632 0.2632 0.2311 0.2311
0.2628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.04598752
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403003.76159719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06507330
PAW double counting = 61829.02351348 -60207.98711741
entropy T*S EENTRO = 0.04375380
eigenvalues EBANDS = -2129.12935779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.57875534 eV
energy without entropy = -418.62250914 energy(sigma->0) = -418.59333994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 107) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17832
total energy-change (2. order) :-0.5743514E+00 (-0.2154519E-02)
number of electron 674.0000010 magnetization 1.2650137
augmentation part 199.3233628 magnetization 1.2620024
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -1.207586 electrons x Angstroem
Tr[quadrupol] -14422.973930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.042661 eV
added-field ion interaction -93.021338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10860E+01 rms(broyden)= 0.10860E+01
rms(prec ) = 0.12423E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6119
2.7908 2.2123 1.0109 1.0109 1.4369 1.4369 1.5452 1.0729 1.0729 1.0589
1.0589 1.0426 0.5535 0.5535 0.6590 0.6590 0.4671 0.4671 0.1306 0.1306
0.0345 0.5208 0.4849 0.4849 0.0032 0.0961 0.0961 0.0718 0.3464 0.3464
0.3398 0.1328 0.2958 0.2958 0.2627 0.2627 0.2421 0.2421 0.1800 0.1800
0.2127 0.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1260.58828181
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403025.49457611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02609995
PAW double counting = 61865.68697693 -60244.65508001
entropy T*S EENTRO = 0.04431961
eigenvalues EBANDS = -2100.47011784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.15310671 eV
energy without entropy = -419.19742632 energy(sigma->0) = -419.16787991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 108) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17882
total energy-change (2. order) :-0.1210735E+01 (-0.1263351E-01)
number of electron 674.0000010 magnetization 1.0791094
augmentation part 199.3057635 magnetization 1.0806206
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -1.389103 electrons x Angstroem
Tr[quadrupol] -14424.218931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.056450 eV
added-field ion interaction -107.003780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11344E+01 rms(broyden)= 0.11344E+01
rms(prec ) = 0.12951E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6282
2.9082 2.0354 2.0354 1.4648 1.4648 0.9822 0.9822 1.1169 1.1169 0.9914
0.9914 1.0571 0.6367 0.6367 0.7316 0.7316 0.5929 0.5929 0.5529 0.4510
0.4510 0.0386 0.0386 0.0013 0.0353 0.0766 0.1675 0.1675 0.3586 0.3586
0.3523 0.3523 0.1397 0.3279 0.1811 0.1811 0.2950 0.1953 0.2632 0.2632
0.2225 0.2288 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1246.59205102
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403068.13033136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.94835084
PAW double counting = 61932.45313464 -60311.48322520
entropy T*S EENTRO = 0.04511413
eigenvalues EBANDS = -2044.90992463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.36384158 eV
energy without entropy = -420.40895572 energy(sigma->0) = -420.37887963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 109) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17786
total energy-change (2. order) :-0.5387813E+00 (-0.4662978E-02)
number of electron 674.0000010 magnetization 1.0246247
augmentation part 199.2962725 magnetization 1.0212511
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -1.493922 electrons x Angstroem
Tr[quadrupol] -14424.802153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.065291 eV
added-field ion interaction -115.078052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11559E+01 rms(broyden)= 0.11559E+01
rms(prec ) = 0.13186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6488
2.9052 2.2830 2.2830 1.5783 1.5783 0.9674 0.9674 1.3299 1.0060 1.0060
1.0361 1.0361 1.0321 0.6339 0.6339 0.6191 0.6191 0.6790 0.5566 0.0683
0.4377 0.4377 0.0299 0.0005 0.2090 0.2090 0.0490 0.0806 0.3905 0.3905
0.3475 0.3475 0.3313 0.1491 0.3017 0.1807 0.1807 0.1949 0.2592 0.2592
0.2286 0.2286 0.2250 0.2579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1238.50893815
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403089.28576138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96080856
PAW double counting = 61984.88636657 -60363.96064245
entropy T*S EENTRO = 0.04550236
eigenvalues EBANDS = -2016.17882361
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.90262285 eV
energy without entropy = -420.94812521 energy(sigma->0) = -420.91779030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 110) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16907
total energy-change (2. order) : 0.2306286E-01 (-0.1288640E-02)
number of electron 674.0000010 magnetization 1.3052008
augmentation part 199.2976843 magnetization 1.2976930
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -1.492255 electrons x Angstroem
Tr[quadrupol] -14424.716400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.065145 eV
added-field ion interaction -114.949685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11713E+01 rms(broyden)= 0.11713E+01
rms(prec ) = 0.13305E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6318
2.5198 1.6816 1.6816 1.9246 1.9246 1.1659 1.1659 1.1808 1.1117 0.7902
0.7902 0.9625 0.6666 0.6666 0.4916 0.4916 0.5573 0.5573 0.0513 0.2449
0.2449 0.0051 0.0042 0.3825 0.3825 0.0918 0.3755 0.3755 0.3512 0.1446
0.1446 0.1772 0.1772 0.2880 0.2880 0.2120 0.2577 0.2577 0.2472 0.2388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1238.63745147
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403088.34094627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96273370
PAW double counting = 62001.61414322 -60380.72095960
entropy T*S EENTRO = 0.04535456
eigenvalues EBANDS = -2017.19832604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.87955999 eV
energy without entropy = -420.92491455 energy(sigma->0) = -420.89467817
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 111) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17136
total energy-change (2. order) : 0.1600906E+00 (-0.1858398E-02)
number of electron 674.0000010 magnetization 1.2846481
augmentation part 199.3049974 magnetization 1.2635649
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -1.478969 electrons x Angstroem
Tr[quadrupol] -14424.869009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.063991 eV
added-field ion interaction -105.100886 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11534E+01 rms(broyden)= 0.11534E+01
rms(prec ) = 0.13119E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6277
2.5216 1.6216 1.6216 1.9484 1.9484 1.0245 1.0245 1.1454 1.1454 0.9255
0.9255 0.9670 0.7225 0.7225 0.4557 0.4557 0.5845 0.5845 0.3395 0.3395
0.0557 0.0095 0.0009 0.3441 0.3441 0.3846 0.3846 0.0927 0.3582 0.1428
0.1428 0.3118 0.3118 0.1785 0.1785 0.2714 0.2714 0.2205 0.2205 0.2578
0.2282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.48740463
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403081.44125155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.95703924
PAW double counting = 62017.48046525 -60396.60324895
entropy T*S EENTRO = 0.04507002
eigenvalues EBANDS = -2033.76593702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.71946941 eV
energy without entropy = -420.76453943 energy(sigma->0) = -420.73449275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 112) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16070
total energy-change (2. order) :-0.2216050E+00 (-0.1003122E-02)
number of electron 674.0000010 magnetization 1.2910477
augmentation part 199.3059655 magnetization 1.2696073
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -1.501717 electrons x Angstroem
Tr[quadrupol] -14425.210335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.065974 eV
added-field ion interaction -102.236915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11763E+01 rms(broyden)= 0.11763E+01
rms(prec ) = 0.13336E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6340
2.4442 2.0530 2.0530 1.6125 1.6125 1.5184 0.9180 0.9180 0.9090 0.9090
1.0617 0.9628 0.5806 0.5806 0.7191 0.7191 0.5905 0.5905 0.0795 0.4274
0.4274 0.0187 0.0019 0.4290 0.4290 0.0861 0.3662 0.3662 0.2742 0.2742
0.3169 0.3169 0.1440 0.1440 0.1712 0.1712 0.2512 0.2512 0.2165 0.2165
0.2575 0.2388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1251.34939256
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403086.24722655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91835067
PAW double counting = 62033.26566554 -60412.41464571
entropy T*S EENTRO = 0.04475002
eigenvalues EBANDS = -2031.97834990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.94107441 eV
energy without entropy = -420.98582443 energy(sigma->0) = -420.95599108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 113) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9520
total energy-change (2. order) : 0.9828619E-02 (-0.2858337E-04)
number of electron 674.0000010 magnetization 1.2914609
augmentation part 199.3075382 magnetization 1.2692603
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -1.499808 electrons x Angstroem
Tr[quadrupol] -14425.178448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.065807 eV
added-field ion interaction -102.106952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11797E+01 rms(broyden)= 0.11797E+01
rms(prec ) = 0.13365E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6468
2.3016 2.3016 1.7217 1.7217 1.9483 1.9483 1.0693 1.0693 1.0552 0.9000
0.7219 0.7219 0.7971 0.7971 0.6312 0.6312 0.1696 0.6148 0.5138 0.5138
0.0231 0.0025 0.4289 0.4289 0.4415 0.0786 0.2743 0.2743 0.3646 0.3646
0.3354 0.3354 0.1361 0.1504 0.1688 0.1688 0.2924 0.2000 0.2000 0.2555
0.2555 0.2386 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1251.47952293
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403085.39940053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91512286
PAW double counting = 62034.30250556 -60413.45565412
entropy T*S EENTRO = 0.04469892
eigenvalues EBANDS = -2032.93903037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.93124579 eV
energy without entropy = -420.97594471 energy(sigma->0) = -420.94614543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 114) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6897
total energy-change (2. order) :-0.2569688E-02 (-0.1163265E-05)
number of electron 674.0000010 magnetization 1.3070709
augmentation part 199.3074868 magnetization 1.2849164
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -1.500081 electrons x Angstroem
Tr[quadrupol] -14425.180839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.065831 eV
added-field ion interaction -102.125524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11799E+01 rms(broyden)= 0.11799E+01
rms(prec ) = 0.13367E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6543
2.4893 2.4893 2.0180 2.0180 1.7546 1.7546 1.1440 1.1440 1.0500 0.7454
0.7454 0.8724 0.8724 0.6686 0.6686 0.7580 0.5281 0.5281 0.6225 0.0433
0.4346 0.4346 0.0018 0.0043 0.1585 0.1585 0.4262 0.3589 0.3589 0.3684
0.1191 0.3400 0.1558 0.1558 0.2858 0.2858 0.1664 0.2490 0.2490 0.2698
0.2038 0.2038 0.2406 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1251.46092736
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403085.47600838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91488722
PAW double counting = 62034.33278215 -60413.48592411
entropy T*S EENTRO = 0.04469902
eigenvalues EBANDS = -2032.84616771
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.93381548 eV
energy without entropy = -420.97851450 energy(sigma->0) = -420.94871515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 115) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9438
total energy-change (2. order) : 0.4617693E-01 (-0.2316203E-04)
number of electron 674.0000010 magnetization 4.7234579
augmentation part 199.3102558 magnetization 4.6997793
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -1.492407 electrons x Angstroem
Tr[quadrupol] -14425.113684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.065159 eV
added-field ion interaction -101.603092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11784E+01 rms(broyden)= 0.11784E+01
rms(prec ) = 0.13345E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6045
2.5718 2.5718 1.8194 1.0748 1.0748 1.1785 1.1373 1.0113 1.0113 0.7068
0.7068 0.6903 0.6903 0.6733 0.5256 0.5256 0.0308 0.0296 0.0296 0.4932
0.4932 0.0978 0.4185 0.4185 0.2915 0.2915 0.2890 0.2890 0.1452 0.2921
0.2921 0.1691 0.1814 0.3296 0.3296 0.3172 0.2194 0.2545 0.2545 0.2532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1251.98403115
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403083.39986404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90621032
PAW double counting = 62033.92560427 -60413.08251012
entropy T*S EENTRO = 0.04463072
eigenvalues EBANDS = -2035.38672981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.88763855 eV
energy without entropy = -420.93226927 energy(sigma->0) = -420.90251545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 116) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.3774334E+01 (-0.1958931E+00)
number of electron 674.0000010 magnetization 4.6905693
augmentation part 199.3538430 magnetization 4.5448073
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -1.047673 electrons x Angstroem
Tr[quadrupol] -14422.773097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032111 eV
added-field ion interaction -77.577298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10659E+01 rms(broyden)= 0.10659E+01
rms(prec ) = 0.12056E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5964
2.5881 2.5881 1.9077 1.0158 1.0158 1.2083 1.1368 0.9814 0.9814 0.7376
0.7376 0.6472 0.6472 0.6709 0.5187 0.5187 0.0327 0.0084 0.4816 0.4816
0.0138 0.4879 0.2872 0.2872 0.1012 0.4086 0.4086 0.2956 0.2956 0.1435
0.1717 0.1717 0.3320 0.3320 0.2780 0.2780 0.2259 0.2259 0.2939 0.2549
0.2549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1276.04287271
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403009.53042862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.55241799
PAW double counting = 61844.89565545 -60223.80111653
entropy T*S EENTRO = 0.03731205
eigenvalues EBANDS = -2130.43100660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11330457 eV
energy without entropy = -417.15061662 energy(sigma->0) = -417.12574192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 117) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17918
total energy-change (2. order) :-0.2687585E-01 (-0.2668026E-01)
number of electron 674.0000010 magnetization 4.6075522
augmentation part 199.3138542 magnetization 4.4812985
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -1.161190 electrons x Angstroem
Tr[quadrupol] -14423.653608
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.039446 eV
added-field ion interaction -89.447430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10895E+01 rms(broyden)= 0.10895E+01
rms(prec ) = 0.12324E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5925
2.5724 2.5724 1.9647 1.0030 1.0030 1.2339 1.1483 0.9798 0.9798 0.7429
0.7429 0.6116 0.6116 0.6425 0.6425 0.5151 0.5151 0.0362 0.4904 0.4904
0.0026 0.0106 0.2780 0.2780 0.3113 0.3113 0.1141 0.4049 0.4049 0.1453
0.1739 0.1739 0.3443 0.3443 0.2839 0.2839 0.2055 0.2464 0.2464 0.2981
0.2565 0.2696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1264.16540539
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403040.53466420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.78951817
PAW double counting = 61872.19463987 -60251.02527990
entropy T*S EENTRO = 0.03899360
eigenvalues EBANDS = -2087.88978233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14018043 eV
energy without entropy = -417.17917403 energy(sigma->0) = -417.15317829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 118) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17489
total energy-change (2. order) : 0.2686071E+00 (-0.2674619E-01)
number of electron 674.0000010 magnetization 4.6555921
augmentation part 199.4151571 magnetization 4.2317680
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -1.205181 electrons x Angstroem
Tr[quadrupol] -14423.988458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.042492 eV
added-field ion interaction -92.836096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98131E+00 rms(broyden)= 0.98127E+00
rms(prec ) = 0.11097E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5943
2.5124 2.5124 1.9868 0.9867 0.9867 1.2256 1.0215 1.0215 1.0487 1.0487
0.7386 0.7386 0.6227 0.6227 0.6544 0.0334 0.0287 0.0287 0.4538 0.4538
0.4772 0.4772 0.4715 0.3688 0.3688 0.3070 0.3070 0.1017 0.3822 0.3822
0.1422 0.3460 0.3460 0.1728 0.1728 0.2656 0.2656 0.2061 0.2307 0.2307
0.2933 0.2557 0.2557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1260.77369350
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403051.70447145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.92240263
PAW double counting = 61879.77487253 -60258.57474352
entropy T*S EENTRO = 0.02699858
eigenvalues EBANDS = -2073.21131453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87157329 eV
energy without entropy = -416.89857187 energy(sigma->0) = -416.88057282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 119) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17753
total energy-change (2. order) :-0.7467455E-02 (-0.1905354E-01)
number of electron 674.0000010 magnetization 4.5118681
augmentation part 199.6483556 magnetization 3.4279197
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -1.269526 electrons x Angstroem
Tr[quadrupol] -14424.413313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.047150 eV
added-field ion interaction -97.792687 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75886E+00 rms(broyden)= 0.75857E+00
rms(prec ) = 0.85271E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6005
2.3971 2.3971 2.1617 1.0023 1.0023 1.2988 1.2988 1.2009 1.0197 1.0197
0.7555 0.7555 0.6122 0.6122 0.6347 0.0347 0.0215 0.0215 0.4825 0.4825
0.5578 0.4175 0.4175 0.3037 0.3037 0.4403 0.4106 0.4106 0.1098 0.3547
0.3547 0.3425 0.2732 0.2732 0.1436 0.2941 0.2941 0.1706 0.1750 0.1957
0.2185 0.2296 0.2615 0.2579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1255.81244450
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403068.19781159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.00791805
PAW double counting = 61910.03045746 -60288.82112523
entropy T*S EENTRO = 0.01315005
eigenvalues EBANDS = -2051.84506295
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87904075 eV
energy without entropy = -416.89219080 energy(sigma->0) = -416.88342410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 120) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17915
total energy-change (2. order) : 0.1332032E+01 (-0.1587683E+00)
number of electron 674.0000010 magnetization 4.9718034
augmentation part 199.6916862 magnetization 3.7409934
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -1.269810 electrons x Angstroem
Tr[quadrupol] -14424.388654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.047171 eV
added-field ion interaction -97.814560 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72352E+00 rms(broyden)= 0.72349E+00
rms(prec ) = 0.80587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5526
1.7857 1.7857 1.7293 1.7293 0.9728 0.7473 0.7473 0.8618 0.8618 0.7832
0.7280 0.7280 0.6215 0.6215 0.6213 0.6213 0.0388 0.0388 0.3423 0.3423
0.4914 0.4341 0.4341 0.4137 0.1337 0.1337 0.1140 0.2352 0.2352 0.3299
0.3299 0.1754 0.1754 0.1960 0.2375 0.2375 0.2853 0.2853 0.2590 0.2590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1255.79055041
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403068.54056501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.55211656
PAW double counting = 61913.20476262 -60291.86588855
entropy T*S EENTRO = 0.01229818
eigenvalues EBANDS = -2050.82127193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.54700874 eV
energy without entropy = -415.55930693 energy(sigma->0) = -415.55110814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 121) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17898
total energy-change (2. order) :-0.4236809E+00 (-0.9484020E-02)
number of electron 674.0000010 magnetization 4.9284536
augmentation part 199.6953266 magnetization 3.6292146
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -1.304057 electrons x Angstroem
Tr[quadrupol] -14424.571148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.049750 eV
added-field ion interaction -100.452634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70054E+00 rms(broyden)= 0.70054E+00
rms(prec ) = 0.77884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5558
1.8446 1.8446 1.7134 1.7134 0.7682 0.7682 0.9834 0.8843 0.8843 0.8246
0.6943 0.6943 0.7054 0.7054 0.5927 0.5927 0.0403 0.0403 0.4352 0.4352
0.4673 0.4311 0.4311 0.4173 0.1287 0.1287 0.2430 0.2430 0.1353 0.1353
0.1742 0.3271 0.3271 0.2979 0.2979 0.1939 0.2281 0.2281 0.2445 0.2632
0.2798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1253.14989775
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403075.36510193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.18157093
PAW double counting = 61945.51338856 -60324.23020596
entropy T*S EENTRO = 0.01466307
eigenvalues EBANDS = -2041.35589103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97068964 eV
energy without entropy = -415.98535272 energy(sigma->0) = -415.97557733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 122) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17909
total energy-change (2. order) : 0.1303139E+01 (-0.9036857E-01)
number of electron 674.0000010 magnetization 5.0021229
augmentation part 199.6904126 magnetization 3.7003830
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -1.363548 electrons x Angstroem
Tr[quadrupol] -14424.687928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.054392 eV
added-field ion interaction -105.035234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72935E+00 rms(broyden)= 0.72934E+00
rms(prec ) = 0.81681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5762
1.8637 1.8637 1.9029 1.9029 0.9147 0.9147 1.0073 1.0073 0.8864 0.8864
0.8984 0.6117 0.6117 0.6944 0.6944 0.6259 0.6259 0.0275 0.0275 0.4270
0.4270 0.5105 0.1565 0.1565 0.1160 0.1160 0.4049 0.4049 0.1801 0.1801
0.2268 0.2268 0.1903 0.1937 0.3163 0.3163 0.3180 0.2876 0.2876 0.2700
0.2700 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.56265480
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403083.18891120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.89574801
PAW double counting = 61944.07603928 -60322.75204257
entropy T*S EENTRO = 0.01401693
eigenvalues EBANDS = -2028.39604526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.66755105 eV
energy without entropy = -414.68156799 energy(sigma->0) = -414.67222336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 123) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17914
total energy-change (2. order) : 0.1932648E+01 (-0.1429603E+00)
number of electron 674.0000010 magnetization 4.9726433
augmentation part 199.6762324 magnetization 3.6408193
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -1.479514 electrons x Angstroem
Tr[quadrupol] -14425.415060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.064038 eV
added-field ion interaction -113.968198 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74003E+00 rms(broyden)= 0.74001E+00
rms(prec ) = 0.82863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5852
1.8092 1.8092 1.8991 1.8991 1.1027 1.1027 1.0397 1.0397 0.8557 0.8557
0.8569 0.7310 0.7310 0.6354 0.6354 0.7362 0.7362 0.0270 0.0270 0.6166
0.1608 0.1608 0.3926 0.3926 0.1213 0.1213 0.3971 0.3971 0.3502 0.3502
0.3169 0.3169 0.1596 0.1596 0.1904 0.2146 0.2146 0.2132 0.3146 0.2548
0.2548 0.2875 0.2776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1239.62004614
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403108.49822253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.20880660
PAW double counting = 61961.18508352 -60339.84205176
entropy T*S EENTRO = 0.01474924
eigenvalues EBANDS = -1993.54430284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.73490265 eV
energy without entropy = -412.74965189 energy(sigma->0) = -412.73981907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 124) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17876
total energy-change (2. order) : 0.1181189E+01 (-0.3793793E-01)
number of electron 674.0000010 magnetization 4.8507479
augmentation part 199.6587869 magnetization 3.5082209
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -1.588044 electrons x Angstroem
Tr[quadrupol] -14426.034979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.073777 eV
added-field ion interaction -122.328364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77288E+00 rms(broyden)= 0.77287E+00
rms(prec ) = 0.86273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5945
1.9999 1.9999 1.8229 1.8229 1.2243 1.2243 1.0297 1.0297 0.8120 0.8120
0.8567 0.8567 0.6354 0.6354 0.8246 0.7519 0.7519 0.6192 0.0500 0.0279
0.3208 0.3208 0.4248 0.4248 0.1227 0.1227 0.1218 0.1218 0.3899 0.3899
0.2400 0.2400 0.3487 0.3487 0.1734 0.1827 0.2073 0.2073 0.3043 0.2952
0.2952 0.2464 0.2611 0.2611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1231.25013976
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403130.12031069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.21186395
PAW double counting = 61975.66062043 -60354.30585907
entropy T*S EENTRO = 0.01485914
eigenvalues EBANDS = -1963.38601605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.55371358 eV
energy without entropy = -411.56857272 energy(sigma->0) = -411.55866663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 125) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17866
total energy-change (2. order) :-0.1705920E+00 (-0.8210626E-02)
number of electron 674.0000010 magnetization 4.3282889
augmentation part 199.6268704 magnetization 2.9897570
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -1.745906 electrons x Angstroem
Tr[quadrupol] -14426.902354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.089174 eV
added-field ion interaction -139.697714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79112E+00 rms(broyden)= 0.79112E+00
rms(prec ) = 0.88741E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6075
1.9574 1.9574 1.7475 1.4238 1.4238 1.3325 1.3325 1.0091 0.9777 0.9777
0.8055 0.8055 0.6199 0.6199 0.6465 0.6465 0.4974 0.4974 0.0661 0.0661
0.0499 0.4143 0.1191 0.1191 0.3669 0.3669 0.1318 0.3582 0.3161 0.3161
0.2055 0.2055 0.2052 0.2052 0.2166 0.2610 0.2610 0.2755 0.2452 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1213.86539286
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403166.46402150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.43767681
PAW double counting = 62004.69311322 -60383.33784159
entropy T*S EENTRO = 0.01427110
eigenvalues EBANDS = -1910.05388545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.72430558 eV
energy without entropy = -411.73857668 energy(sigma->0) = -411.72906261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 126) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17919
total energy-change (2. order) : 0.4339508E+01 (-0.1553904E+00)
number of electron 674.0000010 magnetization 5.0271029
augmentation part 199.1363567 magnetization 3.0239224
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -1.981392 electrons x Angstroem
Tr[quadrupol] -14428.729828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.114852 eV
added-field ion interaction -164.451683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14433E+01 rms(broyden)= 0.14430E+01
rms(prec ) = 0.15817E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6275
2.4364 2.4364 1.8943 1.4660 1.4660 1.3227 1.3227 1.2963 0.9219 0.9219
0.8456 0.8456 0.5937 0.5937 0.5691 0.5691 0.4933 0.4933 0.0024 0.4337
0.0951 0.0951 0.0569 0.3648 0.3648 0.1930 0.1930 0.1366 0.3339 0.3339
0.3118 0.2741 0.2741 0.2617 0.2617 0.1887 0.1887 0.2031 0.2031 0.2168
0.2516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1189.08574675
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403230.89227026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.50949916
PAW double counting = 62007.51487481 -60385.92622271
entropy T*S EENTRO = 0.04529595
eigenvalues EBANDS = -1820.84271001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.38479736 eV
energy without entropy = -407.43009330 energy(sigma->0) = -407.39989600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 127) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17809
total energy-change (2. order) : 0.4101073E+01 (-0.8786507E-01)
number of electron 674.0000010 magnetization 4.8264277
augmentation part 199.1168751 magnetization 2.7999216
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -2.094093 electrons x Angstroem
Tr[quadrupol] -14429.219004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.128289 eV
added-field ion interaction -180.053617 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15217E+01 rms(broyden)= 0.15217E+01
rms(prec ) = 0.16632E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6284
2.5659 2.5659 1.8847 1.4681 1.4681 1.2073 1.2073 1.2994 0.9317 0.9317
0.8740 0.7904 0.5251 0.5251 0.6322 0.6322 0.5641 0.5641 0.0089 0.0367
0.4311 0.4311 0.1107 0.1107 0.3756 0.3756 0.1196 0.2205 0.2205 0.1630
0.3364 0.3364 0.3113 0.3113 0.1934 0.1934 0.2422 0.2422 0.2272 0.2272
0.2656 0.2656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1173.47037529
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403258.69601260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.22517567
PAW double counting = 62029.36500970 -60407.69280684
entropy T*S EENTRO = 0.04534579
eigenvalues EBANDS = -1777.12180077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.28372480 eV
energy without entropy = -403.32907060 energy(sigma->0) = -403.29884007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 128) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16773
total energy-change (2. order) :-0.4146876E+00 (-0.2311628E-02)
number of electron 674.0000010 magnetization 4.4995184
augmentation part 199.1181309 magnetization 2.4837596
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -2.090948 electrons x Angstroem
Tr[quadrupol] -14429.155969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.127904 eV
added-field ion interaction -179.783165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15061E+01 rms(broyden)= 0.15061E+01
rms(prec ) = 0.16480E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6276
2.5345 2.5345 1.8677 1.5246 1.5246 1.0341 1.0341 1.2831 0.9051 0.9051
0.6265 0.6265 0.8739 0.7814 0.7814 0.7841 0.0622 0.5871 0.5871 0.4526
0.4526 0.4862 0.0176 0.1087 0.1087 0.3548 0.3548 0.1214 0.3301 0.3301
0.2574 0.2574 0.1683 0.2069 0.2069 0.1899 0.1899 0.2995 0.2076 0.2623
0.2623 0.2440 0.2607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1173.74121255
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403256.21959093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.90165297
PAW double counting = 62016.13427260 -60394.47609355
entropy T*S EENTRO = 0.04550354
eigenvalues EBANDS = -1779.94635855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.69841241 eV
energy without entropy = -403.74391596 energy(sigma->0) = -403.71358026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 129) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17512
total energy-change (2. order) :-0.6993612E-01 (-0.4635802E-02)
number of electron 674.0000010 magnetization 4.1136189
augmentation part 199.1357327 magnetization 2.1095301
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -2.026225 electrons x Angstroem
Tr[quadrupol] -14428.679959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.120108 eV
added-field ion interaction -174.218202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14747E+01 rms(broyden)= 0.14747E+01
rms(prec ) = 0.16149E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6370
2.6384 2.6384 1.8549 1.5752 1.5752 1.4600 1.0614 1.0614 0.9359 0.9359
0.8240 0.8240 0.8482 0.8217 0.6256 0.6256 0.6260 0.6260 0.0662 0.4934
0.4934 0.0227 0.4143 0.1081 0.1081 0.3581 0.3581 0.1325 0.1854 0.1854
0.2562 0.2562 0.3250 0.3250 0.1765 0.2997 0.2747 0.2747 0.2083 0.2083
0.2130 0.2130 0.2568 0.2568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1179.31397132
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403238.75623144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.58424238
PAW double counting = 61984.77628498 -60363.13667746
entropy T*S EENTRO = 0.04562251
eigenvalues EBANDS = -1802.71654979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.76834853 eV
energy without entropy = -403.81397104 energy(sigma->0) = -403.78355603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 130) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17673
total energy-change (2. order) :-0.6024854E+00 (-0.1196928E-01)
number of electron 674.0000010 magnetization 3.8517888
augmentation part 199.1612668 magnetization 1.8694379
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -1.920056 electrons x Angstroem
Tr[quadrupol] -14427.906646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.107851 eV
added-field ion interaction -165.089648 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14215E+01 rms(broyden)= 0.14215E+01
rms(prec ) = 0.15606E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6419
2.6627 1.8848 1.8848 1.5192 1.4887 1.0505 1.0505 0.9025 0.9025 0.9103
0.9103 0.9001 0.6031 0.6031 0.6940 0.6940 0.7175 0.0124 0.5228 0.4877
0.4087 0.4087 0.0785 0.3664 0.3664 0.1427 0.1579 0.2964 0.2964 0.3126
0.3126 0.2934 0.1962 0.1962 0.2412 0.2412 0.2293 0.2293 0.2394 0.2625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1188.45478220
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403211.48308917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.64594126
PAW double counting = 61947.90227355 -60326.30056754
entropy T*S EENTRO = 0.04537898
eigenvalues EBANDS = -1838.75654218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.37083394 eV
energy without entropy = -404.41621292 energy(sigma->0) = -404.38596027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 131) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.2414117E+01 (-0.4328906E+00)
number of electron 674.0000010 magnetization 3.5868426
augmentation part 199.7783862 magnetization 2.4064128
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.973029 electrons x Angstroem
Tr[quadrupol] -14422.076520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027698 eV
added-field ion interaction -77.856393 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79097E+00 rms(broyden)= 0.79042E+00
rms(prec ) = 0.84726E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6383
2.6592 1.7592 1.7592 1.5888 1.5888 1.0299 1.0299 0.6051 0.6051 0.7282
0.7282 0.9352 0.9352 0.8976 0.8308 0.8308 0.8208 0.8208 0.0112 0.4896
0.4243 0.4243 0.1022 0.3700 0.3700 0.1314 0.1314 0.3199 0.3199 0.2720
0.2720 0.2304 0.2304 0.1922 0.1922 0.2049 0.3020 0.2862 0.2666 0.2373
0.2373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1275.76819082
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402996.32431464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.53308738
PAW double counting = 61783.97023749 -60162.46229373
entropy T*S EENTRO = 0.01174194
eigenvalues EBANDS = -2139.40258871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.78495049 eV
energy without entropy = -406.79669242 energy(sigma->0) = -406.78886446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 132) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.2229517E+01 (-0.1074927E+00)
number of electron 674.0000010 magnetization 2.9600399
augmentation part 199.7543907 magnetization 1.7983648
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -1.174092 electrons x Angstroem
Tr[quadrupol] -14423.627873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.040328 eV
added-field ion interaction -83.435234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82874E+00 rms(broyden)= 0.82872E+00
rms(prec ) = 0.88623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6397
2.8361 1.6824 1.6824 1.7220 1.0366 1.0366 1.1821 1.1106 1.1106 0.6180
0.6180 0.7324 0.7324 0.9136 0.9136 0.8455 0.8455 0.7984 0.0160 0.5386
0.4182 0.4182 0.1104 0.1104 0.4194 0.1409 0.3768 0.3545 0.3355 0.3355
0.1873 0.2272 0.2272 0.2016 0.2049 0.2102 0.3024 0.2679 0.2679 0.2433
0.2677 0.2677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1270.17672023
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403029.83473181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.29629848
PAW double counting = 61784.19374966 -60162.61784089
entropy T*S EENTRO = 0.01099427
eigenvalues EBANDS = -2099.90161227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.55543336 eV
energy without entropy = -404.56642763 energy(sigma->0) = -404.55909812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 133) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17906
total energy-change (2. order) :-0.1220261E+01 (-0.5968261E-02)
number of electron 674.0000010 magnetization 2.4337977
augmentation part 199.7337227 magnetization 1.3192537
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -1.281868 electrons x Angstroem
Tr[quadrupol] -14423.992725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.048071 eV
added-field ion interaction -91.094181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73757E+00 rms(broyden)= 0.73757E+00
rms(prec ) = 0.80949E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6448
2.9778 1.7752 1.5731 1.5731 1.1722 1.1722 1.2459 1.2459 1.0585 0.6256
0.6256 0.9055 0.9055 0.8416 0.8416 0.8125 0.6987 0.6987 0.6006 0.0210
0.4322 0.4322 0.0883 0.4391 0.4030 0.1305 0.1428 0.3661 0.3661 0.2780
0.2780 0.3189 0.3044 0.3044 0.2490 0.2490 0.1990 0.1990 0.2109 0.2109
0.2231 0.2696 0.2610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1262.51002923
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403043.24753363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.41745831
PAW double counting = 61780.57236686 -60159.01613116
entropy T*S EENTRO = 0.01074229
eigenvalues EBANDS = -2079.14361545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.77569458 eV
energy without entropy = -405.78643687 energy(sigma->0) = -405.77927534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 134) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17919
total energy-change (2. order) : 0.7058023E+00 (-0.2190223E-01)
number of electron 674.0000010 magnetization 2.1096912
augmentation part 199.7150932 magnetization 1.0176833
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -1.398187 electrons x Angstroem
Tr[quadrupol] -14424.095993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.057191 eV
added-field ion interaction -103.531863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67721E+00 rms(broyden)= 0.67721E+00
rms(prec ) = 0.76048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6548
3.1570 1.7131 1.5356 1.5356 1.1693 1.1693 1.3169 1.3169 1.1540 0.6707
0.6707 0.9110 0.9110 0.9157 0.9157 0.8096 0.8096 0.5950 0.5950 0.0201
0.6063 0.4347 0.4347 0.4731 0.0815 0.1361 0.3735 0.3735 0.1555 0.3421
0.1989 0.1989 0.2041 0.2041 0.2218 0.2218 0.2933 0.2933 0.2989 0.2989
0.3006 0.2529 0.2529 0.2657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1250.06322766
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403056.86754263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.12355068
PAW double counting = 61764.68826803 -60143.13163244
entropy T*S EENTRO = 0.00994922
eigenvalues EBANDS = -2053.07670178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.06989229 eV
energy without entropy = -405.07984150 energy(sigma->0) = -405.07320869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 135) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17866
total energy-change (2. order) : 0.2584767E-01 (-0.4769196E-02)
number of electron 674.0000010 magnetization 2.8917608
augmentation part 199.7105919 magnetization 1.8038853
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -1.386288 electrons x Angstroem
Tr[quadrupol] -14423.596176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.056222 eV
added-field ion interaction -102.650758 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64259E+00 rms(broyden)= 0.64259E+00
rms(prec ) = 0.72519E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6350
1.6272 1.6272 1.8166 1.8166 1.3476 1.1102 1.1102 0.9941 0.9941 0.7273
0.7273 0.8804 0.8804 0.8139 0.8139 0.7415 0.7415 0.5435 0.5435 0.0221
0.5912 0.0968 0.4003 0.3821 0.1552 0.3628 0.3408 0.1948 0.1948 0.1937
0.2339 0.2339 0.3096 0.2362 0.2362 0.2548 0.2548 0.2950 0.2905 0.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1250.94530173
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403045.52303907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.06752070
PAW double counting = 61747.15110826 -60125.59904939
entropy T*S EENTRO = 0.01068713
eigenvalues EBANDS = -2065.21756296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.04404462 eV
energy without entropy = -405.05473175 energy(sigma->0) = -405.04760699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 136) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17905
total energy-change (2. order) : 0.3602361E+01 (-0.6031397E-01)
number of electron 674.0000010 magnetization 2.6601249
augmentation part 199.6977959 magnetization 1.5044287
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -1.449125 electrons x Angstroem
Tr[quadrupol] -14424.252622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.061434 eV
added-field ion interaction -107.303671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78007E+00 rms(broyden)= 0.78006E+00
rms(prec ) = 0.84997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6396
1.6069 1.6069 1.8263 1.8263 1.3197 1.1528 1.1528 1.0649 1.0649 0.8192
0.8192 0.8747 0.8747 0.8640 0.8640 0.6904 0.6904 0.0269 0.5337 0.5337
0.6002 0.5428 0.1012 0.4003 0.3637 0.3637 0.3421 0.1549 0.2355 0.2355
0.1914 0.1914 0.1937 0.2172 0.2172 0.3115 0.2631 0.2631 0.2599 0.2751
0.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1246.28717649
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403063.46750845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.99580502
PAW double counting = 61777.51614256 -60155.89462845
entropy T*S EENTRO = 0.01072250
eigenvalues EBANDS = -2042.01038267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.44168403 eV
energy without entropy = -401.45240654 energy(sigma->0) = -401.44525820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 137) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17868
total energy-change (2. order) :-0.8930221E+00 (-0.4874251E-02)
number of electron 674.0000010 magnetization 2.5090219
augmentation part 199.6979289 magnetization 1.3547009
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -1.426745 electrons x Angstroem
Tr[quadrupol] -14423.146328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.059551 eV
added-field ion interaction -114.160188 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74260E+00 rms(broyden)= 0.74260E+00
rms(prec ) = 0.81619E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6468
1.8265 1.8265 1.6963 1.6963 1.3422 1.3422 1.2590 1.0961 1.0961 0.7610
0.7610 0.9157 0.9157 0.8446 0.8446 0.7144 0.0252 0.6218 0.6218 0.5315
0.5315 0.6138 0.0960 0.4087 0.3592 0.3592 0.3615 0.3615 0.1546 0.2478
0.2478 0.1919 0.1919 0.1920 0.2171 0.2171 0.3119 0.3046 0.2637 0.2637
0.2719 0.2604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1239.43254207
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403047.69011179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.17104811
PAW double counting = 61768.33210106 -60146.71646846
entropy T*S EENTRO = 0.01113439
eigenvalues EBANDS = -2050.99594049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.33470614 eV
energy without entropy = -402.34584053 energy(sigma->0) = -402.33841761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 138) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17777
total energy-change (2. order) :-0.8915382E+00 (-0.5626067E-02)
number of electron 674.0000010 magnetization 2.4124751
augmentation part 199.7026280 magnetization 1.2556550
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -1.379741 electrons x Angstroem
Tr[quadrupol] -14421.000358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.055692 eV
added-field ion interaction -139.215525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70897E+00 rms(broyden)= 0.70897E+00
rms(prec ) = 0.78528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6558
1.8898 1.8898 1.7807 1.7807 1.4357 1.4357 1.2713 1.0517 1.0517 0.7579
0.7579 0.9172 0.9172 0.8374 0.8374 0.7599 0.7154 0.7154 0.6183 0.5385
0.5385 0.0238 0.0942 0.4231 0.4231 0.4058 0.1479 0.3669 0.3455 0.1879
0.1879 0.2544 0.2544 0.2118 0.2118 0.2255 0.2255 0.3116 0.3116 0.2688
0.2688 0.2680 0.2837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1214.38106414
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403029.69567555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.30760795
PAW double counting = 61754.67950615 -60133.08602007
entropy T*S EENTRO = 0.01118270
eigenvalues EBANDS = -2043.94489865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.22624439 eV
energy without entropy = -403.23742708 energy(sigma->0) = -403.22997195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 139) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17451
total energy-change (2. order) :-0.7335236E+00 (-0.3850908E-02)
number of electron 674.0000010 magnetization 2.3239078
augmentation part 199.7128257 magnetization 1.1677422
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -1.331398 electrons x Angstroem
Tr[quadrupol] -14419.919503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.051858 eV
added-field ion interaction -146.254870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69934E+00 rms(broyden)= 0.69934E+00
rms(prec ) = 0.77155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6534
2.0575 2.0575 1.4502 1.4502 1.5771 1.5771 1.2597 0.9931 0.9931 1.0718
0.8015 0.8015 0.9294 0.8380 0.8380 0.5589 0.5589 0.0274 0.6702 0.6702
0.5361 0.5361 0.6609 0.6179 0.0968 0.3929 0.3929 0.3827 0.1558 0.3435
0.1869 0.1869 0.2114 0.2114 0.2115 0.2644 0.2644 0.3131 0.2299 0.2895
0.2895 0.2654 0.2654 0.2632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1207.34555352
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403014.50022990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.57417045
PAW double counting = 61744.70116350 -60123.12564982
entropy T*S EENTRO = 0.01148864
eigenvalues EBANDS = -2052.08725333
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.95976798 eV
energy without entropy = -403.97125662 energy(sigma->0) = -403.96359752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 140) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17044
total energy-change (2. order) :-0.8347298E+00 (-0.4452150E-02)
number of electron 674.0000010 magnetization 2.3462438
augmentation part 199.7176391 magnetization 1.1984179
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 -1.286374 electrons x Angstroem
Tr[quadrupol] -14419.218466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.048410 eV
added-field ion interaction -148.985052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69141E+00 rms(broyden)= 0.69141E+00
rms(prec ) = 0.76260E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6610
2.1177 2.1177 1.7206 1.7206 1.7174 1.1670 0.9380 0.9380 0.8382 0.8382
0.9963 0.9364 0.9364 0.8267 0.4270 0.4270 0.7216 0.6254 0.6254 0.6196
0.0173 0.5056 0.1147 0.3579 0.3470 0.3470 0.2879 0.2879 0.3316 0.3027
0.1872 0.1956 0.1956 0.2263 0.2263 0.2828 0.2647 0.2647 0.2307 0.2124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1204.61881973
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403002.91147624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.80824044
PAW double counting = 61733.50261567 -60111.94193337
entropy T*S EENTRO = 0.01139052
eigenvalues EBANDS = -2061.00314345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.79449774 eV
energy without entropy = -404.80588827 energy(sigma->0) = -404.79829458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 141) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17387
total energy-change (2. order) : 0.9499066E+00 (-0.4216333E-02)
number of electron 674.0000010 magnetization 2.2787799
augmentation part 199.7230530 magnetization 1.1134231
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 -1.259844 electrons x Angstroem
Tr[quadrupol] -14419.032046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.046434 eV
added-field ion interaction -142.153480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70975E+00 rms(broyden)= 0.70975E+00
rms(prec ) = 0.77746E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6604
2.3165 2.0229 1.7299 1.5755 1.5755 1.2548 1.0793 1.0793 0.5899 0.5899
0.9770 0.9178 0.9178 0.7380 0.7380 0.8276 0.7188 0.6228 0.6228 0.6292
0.0136 0.5136 0.1122 0.3873 0.3873 0.2845 0.2845 0.3378 0.3378 0.3064
0.3064 0.2826 0.2544 0.2544 0.1874 0.1874 0.2064 0.2064 0.2525 0.2387
0.2121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1211.45236825
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402991.72139786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.50776585
PAW double counting = 61715.34151169 -60093.77232535
entropy T*S EENTRO = 0.01184025
eigenvalues EBANDS = -2078.78534296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.84459116 eV
energy without entropy = -403.85643141 energy(sigma->0) = -403.84853791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 142) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16769
total energy-change (2. order) :-0.2667235E+00 (-0.1636365E-02)
number of electron 674.0000010 magnetization 2.2456675
augmentation part 199.7296897 magnetization 1.0807379
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -1.209570 electrons x Angstroem
Tr[quadrupol] -14418.867342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.042802 eV
added-field ion interaction -132.871923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70761E+00 rms(broyden)= 0.70761E+00
rms(prec ) = 0.77333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6710
2.7218 1.9073 1.5662 1.5662 1.3722 1.3722 0.9227 0.9227 1.0768 1.0768
0.9620 0.9620 0.9652 0.7982 0.7982 0.8300 0.7258 0.5893 0.5893 0.6320
0.0106 0.4981 0.3775 0.3775 0.1137 0.3664 0.3449 0.3089 0.3089 0.2761
0.2761 0.3094 0.3030 0.1832 0.1832 0.2065 0.2065 0.2070 0.2070 0.2676
0.2484 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1220.73755678
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402979.35152172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.20174738
PAW double counting = 61697.98296436 -60076.42978081
entropy T*S EENTRO = 0.01180944
eigenvalues EBANDS = -2100.38507905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.11131466 eV
energy without entropy = -404.12312409 energy(sigma->0) = -404.11525114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 143) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17163
total energy-change (2. order) :-0.5466623E+00 (-0.4466906E-02)
number of electron 674.0000010 magnetization 2.2206190
augmentation part 199.7411930 magnetization 1.0545470
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -1.130745 electrons x Angstroem
Tr[quadrupol] -14418.379037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037405 eV
added-field ion interaction -124.212982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70369E+00 rms(broyden)= 0.70369E+00
rms(prec ) = 0.76638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6876
3.1939 1.9127 1.6871 1.6871 1.5834 1.5834 1.0412 1.0412 1.0938 1.0938
0.7328 0.7328 0.8309 0.8309 0.8889 0.4574 0.4574 0.8078 0.7394 0.0099
0.6167 0.6167 0.5484 0.5139 0.1121 0.4077 0.2257 0.2257 0.1780 0.1841
0.2072 0.2072 0.2108 0.2517 0.2517 0.3443 0.3021 0.3021 0.3315 0.3173
0.2521 0.2718 0.2812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1229.40189428
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402960.60205573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.63833066
PAW double counting = 61676.44130110 -60054.90823797
entropy T*S EENTRO = 0.01193663
eigenvalues EBANDS = -2127.76213491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.65797698 eV
energy without entropy = -404.66991361 energy(sigma->0) = -404.66195585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 144) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16314
total energy-change (2. order) :-0.3491982E+00 (-0.2400336E-02)
number of electron 674.0000010 magnetization 2.1368568
augmentation part 199.7473407 magnetization 0.9713389
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -1.087551 electrons x Angstroem
Tr[quadrupol] -14418.088482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034602 eV
added-field ion interaction -119.468042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70407E+00 rms(broyden)= 0.70407E+00
rms(prec ) = 0.76507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6971
3.0104 2.2020 1.7215 1.7215 1.6205 1.6205 1.0937 1.0937 0.7870 0.7870
1.0892 1.0892 0.8797 0.8797 0.9007 0.7940 0.5492 0.5492 0.7370 0.6521
0.6521 0.0092 0.4956 0.4956 0.1119 0.4083 0.2920 0.2920 0.1788 0.1857
0.2052 0.2052 0.2048 0.2048 0.3198 0.3198 0.3392 0.3305 0.3176 0.2463
0.2607 0.2607 0.2725 0.2845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1234.14963763
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402949.63340514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.32450551
PAW double counting = 61661.76852564 -60040.24813750
entropy T*S EENTRO = 0.01199341
eigenvalues EBANDS = -2143.50128374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.00717523 eV
energy without entropy = -405.01916864 energy(sigma->0) = -405.01117303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 145) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17311
total energy-change (2. order) :-0.7635706E+00 (-0.6972730E-02)
number of electron 674.0000010 magnetization 2.2358752
augmentation part 199.7579460 magnetization 1.0742014
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -1.018903 electrons x Angstroem
Tr[quadrupol] -14417.603802
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030371 eV
added-field ion interaction -111.927062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70974E+00 rms(broyden)= 0.70974E+00
rms(prec ) = 0.76718E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7550
5.3962 1.9874 1.6794 1.6794 1.5427 1.3525 1.3525 1.2458 1.0119 1.0119
0.8535 0.8535 0.8236 0.7707 0.7398 0.5040 0.5040 0.5936 0.5936 0.0119
0.4668 0.3762 0.3762 0.4302 0.3879 0.1349 0.3505 0.3171 0.2788 0.2788
0.2799 0.2684 0.2684 0.1870 0.1864 0.2430 0.2275 0.2140 0.2140 0.2069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1241.69484794
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402931.51616811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.62089566
PAW double counting = 61635.64312919 -60014.14492171
entropy T*S EENTRO = 0.01205788
eigenvalues EBANDS = -2169.20157567
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.77074585 eV
energy without entropy = -405.78280373 energy(sigma->0) = -405.77476514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 146) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17071
total energy-change (2. order) : 0.6036693E+00 (-0.2920079E-02)
number of electron 674.0000010 magnetization 2.1273795
augmentation part 199.7549310 magnetization 0.9652421
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 -1.055350 electrons x Angstroem
Tr[quadrupol] -14417.734447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032583 eV
added-field ion interaction -119.079540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71307E+00 rms(broyden)= 0.71307E+00
rms(prec ) = 0.77221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7431
4.9819 2.0084 1.5692 1.5692 1.5599 1.5599 1.5312 1.2478 1.0367 1.0367
0.8771 0.8771 0.8121 0.7514 0.7514 0.5152 0.5152 0.6012 0.6012 0.0170
0.4938 0.3847 0.3847 0.4068 0.4068 0.1356 0.3777 0.3172 0.1844 0.1844
0.2029 0.2029 0.2211 0.2211 0.2767 0.2767 0.2520 0.2779 0.2779 0.2819
0.2819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1234.54015880
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402941.00580570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.17593146
PAW double counting = 61642.52918509 -60021.01247106
entropy T*S EENTRO = 0.01203752
eigenvalues EBANDS = -2152.52710157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.16707650 eV
energy without entropy = -405.17911402 energy(sigma->0) = -405.17108901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 147) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17417
total energy-change (2. order) :-0.7775272E+00 (-0.4437095E-02)
number of electron 674.0000010 magnetization 2.1177928
augmentation part 199.7600000 magnetization 0.9632451
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 -1.015272 electrons x Angstroem
Tr[quadrupol] -14417.221763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030155 eV
added-field ion interaction -117.586525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72221E+00 rms(broyden)= 0.72221E+00
rms(prec ) = 0.77929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7418
4.5367 1.8614 1.8614 1.9628 1.5522 1.5522 1.5041 1.2834 1.0647 1.0647
0.8893 0.8642 0.8120 0.7580 0.7580 0.6522 0.6522 0.0119 0.5324 0.5324
0.5214 0.4555 0.3882 0.3882 0.1373 0.4080 0.4080 0.1842 0.1842 0.1947
0.2839 0.2839 0.2161 0.2161 0.2293 0.2293 0.3185 0.3185 0.2538 0.2538
0.2879 0.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1236.03560158
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402928.42595397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.46906916
PAW double counting = 61622.37287683 -60000.86476266
entropy T*S EENTRO = 0.01189437
eigenvalues EBANDS = -2166.66431796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.94460369 eV
energy without entropy = -405.95649806 energy(sigma->0) = -405.94856848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 148) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15056
total energy-change (2. order) :-0.3353418E+00 (-0.1182747E-02)
number of electron 674.0000010 magnetization 2.1178178
augmentation part 199.7620471 magnetization 0.9644852
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 -0.987415 electrons x Angstroem
Tr[quadrupol] -14417.035156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028523 eV
added-field ion interaction -114.360237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72947E+00 rms(broyden)= 0.72947E+00
rms(prec ) = 0.78508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7552
4.4591 2.1053 2.1053 2.0060 1.5701 1.5701 1.5687 1.4223 1.0495 1.0495
0.9800 0.7772 0.7772 0.8213 0.7870 0.7870 0.7300 0.0032 0.4987 0.4987
0.5199 0.5199 0.3882 0.3882 0.4106 0.4106 0.4027 0.1352 0.2863 0.2863
0.1838 0.1838 0.2005 0.2005 0.2153 0.2153 0.3177 0.3070 0.2580 0.2580
0.2866 0.2661 0.2661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1239.26352164
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402921.08359979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.16397945
PAW double counting = 61611.67630824 -59990.16842765
entropy T*S EENTRO = 0.01190827
eigenvalues EBANDS = -2177.26462460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.27994548 eV
energy without entropy = -406.29185375 energy(sigma->0) = -406.28391490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 149) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7588
total energy-change (2. order) : 0.7725569E-03 (-0.5286094E-05)
number of electron 674.0000010 magnetization 2.0604135
augmentation part 199.7620472 magnetization 0.9071594
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 -0.987426 electrons x Angstroem
Tr[quadrupol] -14417.035216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028524 eV
added-field ion interaction -114.361468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73050E+00 rms(broyden)= 0.73050E+00
rms(prec ) = 0.78603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7348
4.2434 2.1100 2.1100 2.0179 1.5584 1.5584 1.5684 1.2904 1.0544 1.0544
0.9347 0.9347 0.7984 0.7984 0.8108 0.8108 0.7172 0.0231 0.5013 0.5013
0.0180 0.5134 0.4848 0.4357 0.4357 0.4038 0.4038 0.1267 0.3670 0.3069
0.3069 0.3182 0.1838 0.1831 0.2510 0.2510 0.2023 0.2086 0.2086 0.2280
0.2840 0.2840 0.2645 0.2645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1239.26228929
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402921.08852540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.16482031
PAW double counting = 61611.69295042 -59990.18510887
entropy T*S EENTRO = 0.01190778
eigenvalues EBANDS = -2177.25849542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.27917292 eV
energy without entropy = -406.29108070 energy(sigma->0) = -406.28314218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 150) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17183
total energy-change (2. order) :-0.8396727E+00 (-0.6865155E-02)
number of electron 674.0000010 magnetization 2.1517766
augmentation part 199.7703347 magnetization 1.0016030
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 -0.911330 electrons x Angstroem
Tr[quadrupol] -14416.398533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024297 eV
added-field ion interaction -108.267339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74239E+00 rms(broyden)= 0.74239E+00
rms(prec ) = 0.79464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7869
7.4791 1.9926 1.7618 1.6625 1.6625 1.1163 1.1163 1.1208 0.9471 0.9471
0.9304 0.8178 0.8178 0.6543 0.6543 0.7084 0.4639 0.4639 0.0215 0.0169
0.5056 0.5056 0.5269 0.4446 0.4055 0.4055 0.1353 0.3497 0.1747 0.1914
0.1914 0.2385 0.2385 0.2079 0.2268 0.2670 0.2670 0.2892 0.2892 0.2613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1245.36064590
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402901.52254491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.38145350
PAW double counting = 61583.23013618 -59961.73909515
entropy T*S EENTRO = 0.01184454
eigenvalues EBANDS = -2202.96227461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.11884558 eV
energy without entropy = -407.13069011 energy(sigma->0) = -407.12279376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 151) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15530
total energy-change (2. order) : 0.3176391E+00 (-0.6235892E-03)
number of electron 674.0000010 magnetization 2.1187189
augmentation part 199.7725157 magnetization 0.9577864
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.902775 electrons x Angstroem
Tr[quadrupol] -14417.155481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023843 eV
added-field ion interaction -91.089785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74835E+00 rms(broyden)= 0.74835E+00
rms(prec ) = 0.80191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7773
7.3040 2.1116 1.7629 1.6036 1.6036 1.3181 1.0991 1.0991 0.9533 0.9533
0.8686 0.8448 0.7086 0.7086 0.7045 0.7045 0.6121 0.6121 0.0267 0.4510
0.4510 0.0218 0.5304 0.0979 0.4133 0.4133 0.4164 0.3227 0.3227 0.1734
0.2433 0.2433 0.1868 0.1953 0.2079 0.2210 0.2324 0.2959 0.2841 0.2841
0.2623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1262.53865370
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402899.93620755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.64683436
PAW double counting = 61572.36117343 -59950.87081962
entropy T*S EENTRO = 0.01183229
eigenvalues EBANDS = -2221.67366206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.80120649 eV
energy without entropy = -406.81303878 energy(sigma->0) = -406.80515058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 152) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15236
total energy-change (2. order) : 0.9618835E-03 (-0.2320648E-03)
number of electron 674.0000010 magnetization 2.1093621
augmentation part 199.7767207 magnetization 0.9485732
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.871326 electrons x Angstroem
Tr[quadrupol] -14417.370198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022211 eV
added-field ion interaction -80.117509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75361E+00 rms(broyden)= 0.75361E+00
rms(prec ) = 0.80413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7832
7.4287 2.1764 1.6894 1.6894 1.4914 1.4914 1.0795 1.0795 1.1598 0.9523
0.9523 0.8769 0.8606 0.8606 0.6313 0.6313 0.6986 0.0327 0.4605 0.4605
0.5482 0.0282 0.4778 0.3779 0.3779 0.1016 0.4143 0.3637 0.3637 0.1713
0.3176 0.1885 0.2014 0.2014 0.2557 0.2557 0.2893 0.2893 0.2172 0.2304
0.2659 0.2525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1273.51256188
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402893.07293209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.58718353
PAW double counting = 61562.15905914 -59940.67206988
entropy T*S EENTRO = 0.01190352
eigenvalues EBANDS = -2239.44693967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.80024460 eV
energy without entropy = -406.81214813 energy(sigma->0) = -406.80421244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 153) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13113
total energy-change (2. order) : 0.6970327E-01 (-0.1671080E-03)
number of electron 674.0000010 magnetization 2.1180102
augmentation part 199.7781370 magnetization 0.9570810
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.857227 electrons x Angstroem
Tr[quadrupol] -14417.419084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021498 eV
added-field ion interaction -76.263474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75746E+00 rms(broyden)= 0.75746E+00
rms(prec ) = 0.80689E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7955
7.5958 2.2593 1.9421 1.9421 1.5250 1.5250 1.2945 1.0799 1.0799 0.9636
0.9636 0.8672 0.8445 0.8445 0.6850 0.6850 0.6968 0.0359 0.4596 0.4596
0.0289 0.5480 0.0886 0.3732 0.3732 0.4394 0.4394 0.1530 0.3812 0.3756
0.3571 0.1805 0.1894 0.2540 0.2540 0.2906 0.2906 0.2742 0.2574 0.2574
0.2302 0.2101 0.2131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1277.36730976
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402890.27597285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.62172562
PAW double counting = 61552.88445693 -59931.39717293
entropy T*S EENTRO = 0.01188178
eigenvalues EBANDS = -2246.06375861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.73054133 eV
energy without entropy = -406.74242312 energy(sigma->0) = -406.73450193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 154) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9463
total energy-change (2. order) : 0.5064046E-01 (-0.1076918E-03)
number of electron 674.0000010 magnetization 2.1206803
augmentation part 199.7784230 magnetization 0.9594708
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.858248 electrons x Angstroem
Tr[quadrupol] -14417.546659
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021549 eV
added-field ion interaction -73.793568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75812E+00 rms(broyden)= 0.75812E+00
rms(prec ) = 0.80781E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7927
7.5067 2.5896 1.9972 1.8797 1.5593 1.5593 1.2871 1.0727 1.0727 0.9601
0.9601 0.8548 0.8548 0.8409 0.7210 0.7210 0.6958 0.0930 0.4582 0.4582
0.5453 0.0347 0.0347 0.4721 0.4721 0.3474 0.3474 0.3765 0.3765 0.3492
0.1571 0.3251 0.2545 0.2545 0.2928 0.2928 0.1824 0.1982 0.1982 0.2063
0.2700 0.2690 0.2522 0.2275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1279.83716429
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402890.42532469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.65709522
PAW double counting = 61550.28592123 -59928.79646997
entropy T*S EENTRO = 0.01187345
eigenvalues EBANDS = -2248.37114937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.67990087 eV
energy without entropy = -406.69177432 energy(sigma->0) = -406.68385869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 155) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8423
total energy-change (2. order) : 0.3875938E-01 (-0.4756992E-04)
number of electron 674.0000010 magnetization 2.1367583
augmentation part 199.7789926 magnetization 0.9755289
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.854516 electrons x Angstroem
Tr[quadrupol] -14417.653010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021362 eV
added-field ion interaction -70.923151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75991E+00 rms(broyden)= 0.75991E+00
rms(prec ) = 0.80928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7602
5.0712 2.8036 1.9231 1.9231 1.6071 1.6071 1.1620 1.1620 0.9146 0.9146
0.8356 0.8356 0.7624 0.7115 0.6157 0.6157 0.0345 0.5552 0.4425 0.4425
0.0150 0.4788 0.4203 0.4203 0.3991 0.3365 0.3365 0.1114 0.3396 0.3042
0.2875 0.2875 0.1679 0.1869 0.2572 0.2572 0.2028 0.2171 0.2171 0.2255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1282.70776908
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402889.78298267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.67846984
PAW double counting = 61546.94835680 -59925.45782956
entropy T*S EENTRO = 0.01186840
eigenvalues EBANDS = -2251.86778233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.64114149 eV
energy without entropy = -406.65300989 energy(sigma->0) = -406.64509762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 156) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15612
total energy-change (2. order) :-0.1433339E+00 (-0.3615893E-03)
number of electron 674.0000010 magnetization 2.1344253
augmentation part 199.7863673 magnetization 0.9722173
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.812425 electrons x Angstroem
Tr[quadrupol] -14417.440029
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019309 eV
added-field ion interaction -65.005708 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77757E+00 rms(broyden)= 0.77757E+00
rms(prec ) = 0.82444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7593
5.1169 2.8228 2.0082 2.0082 1.6092 1.6092 1.1660 1.1660 0.8456 0.8456
0.9121 0.9121 0.6516 0.6516 0.7623 0.7261 0.0278 0.0237 0.4424 0.4424
0.5493 0.1120 0.4817 0.3753 0.3753 0.4306 0.4306 0.4023 0.3432 0.1652
0.3054 0.2910 0.2910 0.2684 0.2684 0.2533 0.1830 0.2212 0.2212 0.2014
0.2103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1288.62726456
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402879.16862606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.47313833
PAW double counting = 61520.67047853 -59899.18145705
entropy T*S EENTRO = 0.01178165
eigenvalues EBANDS = -2268.33804436
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.78447544 eV
energy without entropy = -406.79625708 energy(sigma->0) = -406.78840265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 157) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13209
total energy-change (2. order) : 0.5423168E-01 (-0.9505181E-04)
number of electron 674.0000010 magnetization 2.1207329
augmentation part 199.7876774 magnetization 0.9594294
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.803676 electrons x Angstroem
Tr[quadrupol] -14417.360675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018896 eV
added-field ion interaction -64.305667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78802E+00 rms(broyden)= 0.78802E+00
rms(prec ) = 0.83421E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7754
5.2008 3.0786 2.0755 1.8332 1.8332 1.5960 1.5960 1.0497 1.0497 0.9651
0.9651 0.7247 0.7247 0.7511 0.7511 0.7551 0.0238 0.0518 0.5369 0.5369
0.4340 0.4340 0.0836 0.4745 0.3828 0.3828 0.4085 0.4085 0.1452 0.3281
0.3281 0.3052 0.2929 0.2709 0.2709 0.1824 0.1901 0.2588 0.2509 0.2024
0.2132 0.2199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.32771853
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402876.62149486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.49950631
PAW double counting = 61510.27738090 -59888.78419226
entropy T*S EENTRO = 0.01173273
eigenvalues EBANDS = -2271.56188407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.73024376 eV
energy without entropy = -406.74197649 energy(sigma->0) = -406.73415467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 158) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15573
total energy-change (2. order) : 0.1706592E+00 (-0.5243950E-03)
number of electron 674.0000010 magnetization 2.1442968
augmentation part 199.7971619 magnetization 0.9824723
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.761936 electrons x Angstroem
Tr[quadrupol] -14416.750748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016984 eV
added-field ion interaction -65.512490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81833E+00 rms(broyden)= 0.81833E+00
rms(prec ) = 0.86167E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7863
4.4621 4.4621 2.3157 1.8372 1.8372 1.5903 1.5903 1.0436 1.0436 0.9803
0.9803 0.8016 0.7456 0.7456 0.0927 0.6958 0.5682 0.5682 0.5812 0.5812
0.0505 0.0505 0.4185 0.4185 0.4749 0.1269 0.4212 0.4072 0.3736 0.3303
0.3303 0.3128 0.3084 0.2674 0.2674 0.2579 0.2467 0.2467 0.1803 0.1929
0.2076 0.1984 0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1288.12280803
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402864.12396028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.54096223
PAW double counting = 61476.71637504 -59855.22260119
entropy T*S EENTRO = 0.01168964
eigenvalues EBANDS = -2282.72584698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.55958456 eV
energy without entropy = -406.57127419 energy(sigma->0) = -406.56348110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 159) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14067
total energy-change (2. order) : 0.1226018E+00 (-0.3312548E-03)
number of electron 674.0000010 magnetization 2.1558531
augmentation part 199.8010844 magnetization 0.9916453
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.739346 electrons x Angstroem
Tr[quadrupol] -14416.485217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015992 eV
added-field ion interaction -65.776139 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84031E+00 rms(broyden)= 0.84031E+00
rms(prec ) = 0.88158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8040
4.9182 4.9182 2.4145 1.8165 1.8165 1.5844 1.5844 1.0492 1.0492 0.9754
0.9754 0.6932 0.6932 0.8024 0.7481 0.7481 0.6960 0.0548 0.5633 0.5633
0.4158 0.4158 0.0730 0.0730 0.4705 0.4439 0.1224 0.4213 0.3668 0.3668
0.3637 0.3174 0.3072 0.1807 0.1887 0.1979 0.2089 0.2089 0.2595 0.2595
0.2780 0.2608 0.2608 0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1287.86015049
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402858.47697034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.58493155
PAW double counting = 61457.80866579 -59836.30849902
entropy T*S EENTRO = 0.01164483
eigenvalues EBANDS = -2288.03789500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.43698274 eV
energy without entropy = -406.44862757 energy(sigma->0) = -406.44086435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 160) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13788
total energy-change (2. order) : 0.7646973E-01 (-0.2306823E-03)
number of electron 674.0000010 magnetization 1.5769102
augmentation part 199.8064676 magnetization 0.4109693
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.711786 electrons x Angstroem
Tr[quadrupol] -14416.160552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014822 eV
added-field ion interaction -65.447937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86682E+00 rms(broyden)= 0.86682E+00
rms(prec ) = 0.90618E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7066
3.2715 2.8232 2.0165 1.7252 1.3848 1.3848 1.1989 0.9784 0.9784 0.1467
0.9230 0.6883 0.6883 0.8415 0.7552 0.7552 0.0913 0.0913 0.5749 0.5749
0.5571 0.4958 0.4958 0.4479 0.4479 0.1157 0.3893 0.3385 0.3385 0.1847
0.1847 0.2042 0.2105 0.3197 0.2534 0.2534 0.2640 0.2833 0.2833 0.3029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1288.18952323
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402850.98938446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.58419264
PAW double counting = 61436.50566075 -59815.00095032
entropy T*S EENTRO = 0.01160814
eigenvalues EBANDS = -2295.78215197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.36051301 eV
energy without entropy = -406.37212115 energy(sigma->0) = -406.36438239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 161) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.9711044E+01 (-0.1744010E+01)
number of electron 674.0000010 magnetization 1.5788809
augmentation part 200.5011798 magnetization 1.2228938
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.367829 electrons x Angstroem
Tr[quadrupol] -14407.778265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003958 eV
added-field ion interaction 33.821508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15420E+01 rms(broyden)= 0.15412E+01
rms(prec ) = 0.15626E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7181
3.6395 2.4929 2.1748 2.1748 1.7170 1.3086 1.0750 1.0750 0.9759 0.9759
0.8497 0.8497 0.2009 0.8466 0.7284 0.7284 0.0434 0.0434 0.5539 0.5539
0.5759 0.0765 0.4667 0.4667 0.4674 0.4674 0.1154 0.3584 0.3584 0.1822
0.1880 0.2043 0.2117 0.3412 0.3198 0.2515 0.2515 0.2647 0.2828 0.2883
0.2963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.46983115
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402569.78639224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.30962328
PAW double counting = 60972.64910889 -59351.29168881
entropy T*S EENTRO = -0.00674631
eigenvalues EBANDS = -2680.53628189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07155696 eV
energy without entropy = -416.06481065 energy(sigma->0) = -416.06930819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 162) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17579
total energy-change (2. order) : 0.1001225E+00 (-0.5149280E-01)
number of electron 674.0000010 magnetization 1.6146165
augmentation part 200.3336565 magnetization 1.3200857
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.320884 electrons x Angstroem
Tr[quadrupol] -14408.316088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003012 eV
added-field ion interaction 29.504893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16243E+01 rms(broyden)= 0.16242E+01
rms(prec ) = 0.16320E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7057
3.7169 2.4496 2.4496 1.8429 1.8429 1.2950 1.1890 1.1890 0.9166 0.9166
0.8360 0.8360 0.1879 0.8512 0.7194 0.7194 0.6112 0.6112 0.0527 0.0527
0.0842 0.0842 0.4819 0.4819 0.4954 0.1173 0.4193 0.4193 0.3642 0.3642
0.1822 0.1878 0.2017 0.2144 0.3193 0.2520 0.2520 0.2702 0.2879 0.2848
0.2848 0.3057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.15416242
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402585.46242595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.37192477
PAW double counting = 60991.90562972 -59370.54472544
entropy T*S EENTRO = -0.00342873
eigenvalues EBANDS = -2660.51356021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97143445 eV
energy without entropy = -415.96800572 energy(sigma->0) = -415.97029154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 163) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14622
total energy-change (2. order) : 0.7204454E-01 (-0.4647419E-03)
number of electron 674.0000010 magnetization 1.6337407
augmentation part 200.3197042 magnetization 1.3458036
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.299228 electrons x Angstroem
Tr[quadrupol] -14408.536687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002619 eV
added-field ion interaction 27.513719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16244E+01 rms(broyden)= 0.16244E+01
rms(prec ) = 0.16314E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6914
3.4087 2.4859 2.4859 1.8385 1.8385 1.3389 1.1728 1.1728 0.9170 0.9170
0.8485 0.8485 0.2374 0.8486 0.7422 0.7422 0.1363 0.1363 0.0359 0.0359
0.6159 0.6159 0.1005 0.4800 0.4800 0.4944 0.1305 0.4202 0.4202 0.3700
0.3700 0.1873 0.1822 0.2045 0.2156 0.3156 0.3002 0.3002 0.2471 0.2559
0.2682 0.2883 0.2800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.16338095
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402592.65257140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.40182099
PAW double counting = 60998.69200995 -59377.33027763
entropy T*S EENTRO = -0.00332149
eigenvalues EBANDS = -2651.29142025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.89938991 eV
energy without entropy = -415.89606842 energy(sigma->0) = -415.89828275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 164) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12480
total energy-change (2. order) : 0.4050014E-01 (-0.1247885E-03)
number of electron 674.0000010 magnetization 1.7049129
augmentation part 200.3159845 magnetization 1.4185947
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.285160 electrons x Angstroem
Tr[quadrupol] -14408.675347
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002379 eV
added-field ion interaction 26.220191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16123E+01 rms(broyden)= 0.16123E+01
rms(prec ) = 0.16190E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6992
3.1639 2.5676 2.5676 2.1423 1.7616 1.3132 1.2424 1.1507 0.2748 0.9394
0.9394 0.8053 0.8053 0.8491 0.5023 0.5023 0.7495 0.7495 0.6109 0.6109
0.0349 0.0349 0.5328 0.1411 0.1411 0.1327 0.4724 0.4233 0.4233 0.4283
0.3629 0.3629 0.1830 0.1905 0.1924 0.2131 0.2433 0.2497 0.3181 0.3064
0.2684 0.2888 0.2888 0.2833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.87009379
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402597.14898147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41283591
PAW double counting = 61006.36944711 -59385.01028984
entropy T*S EENTRO = -0.00320593
eigenvalues EBANDS = -2645.46977830
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85888977 eV
energy without entropy = -415.85568385 energy(sigma->0) = -415.85782113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 165) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17032
total energy-change (2. order) : 0.2114399E-01 (-0.9905610E-03)
number of electron 674.0000010 magnetization 2.5018783
augmentation part 200.3107940 magnetization 2.2110286
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.262037 electrons x Angstroem
Tr[quadrupol] -14408.850312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002009 eV
added-field ion interaction 24.094007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16113E+01 rms(broyden)= 0.16113E+01
rms(prec ) = 0.16179E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6848
3.2324 3.0478 1.8414 1.8414 0.3559 1.2129 1.0706 1.0706 0.9094 0.9094
0.9200 0.9200 0.6915 0.6915 0.7791 0.7791 0.7280 0.0339 0.0339 0.5206
0.4691 0.4691 0.1519 0.1519 0.1373 0.4075 0.4075 0.3575 0.3575 0.3730
0.1823 0.3280 0.2006 0.2165 0.2957 0.2373 0.2814 0.2517 0.2682 0.2584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.74427944
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402603.95967756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.42201477
PAW double counting = 61002.67289680 -59381.31156268
entropy T*S EENTRO = -0.00319514
eigenvalues EBANDS = -2636.52349038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.83774578 eV
energy without entropy = -415.83455065 energy(sigma->0) = -415.83668074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 166) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17919
total energy-change (2. order) : 0.5672339E+00 (-0.4528631E-01)
number of electron 674.0000010 magnetization 2.5265343
augmentation part 200.4392354 magnetization 2.1370609
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.463619 electrons x Angstroem
Tr[quadrupol] -14408.440160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006288 eV
added-field ion interaction 39.862724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18426E+01 rms(broyden)= 0.18426E+01
rms(prec ) = 0.18522E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6912
3.4713 3.0439 1.9344 1.9344 1.3836 1.1213 1.1213 0.2579 0.8768 0.8768
0.9492 0.9492 0.9020 0.7418 0.6153 0.6153 0.6269 0.6269 0.0372 0.0372
0.5017 0.4433 0.4433 0.3706 0.3706 0.3958 0.3958 0.1385 0.1630 0.1630
0.3233 0.3233 0.1846 0.2005 0.3082 0.2184 0.2533 0.2533 0.2797 0.2634
0.2247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.50871704
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402583.58209836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.30559025
PAW double counting = 60976.78424978 -59355.40876469
entropy T*S EENTRO = -0.00296120
eigenvalues EBANDS = -2672.99623370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.27051192 eV
energy without entropy = -415.26755072 energy(sigma->0) = -415.26952486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 167) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17805
total energy-change (2. order) : 0.4940764E-01 (-0.6592906E-02)
number of electron 674.0000010 magnetization 2.6476384
augmentation part 200.3553022 magnetization 2.2934629
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.363105 electrons x Angstroem
Tr[quadrupol] -14409.096196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003857 eV
added-field ion interaction 30.137044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17754E+01 rms(broyden)= 0.17754E+01
rms(prec ) = 0.17807E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6988
3.2237 3.2237 1.8713 1.8713 1.7183 0.2937 1.0399 1.0399 1.0687 1.0687
1.0467 0.9060 0.9060 0.7049 0.7049 0.6846 0.6585 0.6585 0.0337 0.0337
0.5254 0.4652 0.4652 0.4011 0.4011 0.4088 0.3453 0.3453 0.1402 0.2076
0.2076 0.1720 0.3182 0.3182 0.1843 0.2079 0.2079 0.2421 0.2801 0.2718
0.2632 0.2148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.78546847
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402608.00581274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.17950901
PAW double counting = 61019.51245778 -59398.10647977
entropy T*S EENTRO = -0.00258614
eigenvalues EBANDS = -2638.70464985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.22110428 eV
energy without entropy = -415.21851814 energy(sigma->0) = -415.22024223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 168) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17742
total energy-change (2. order) : 0.1764788E+00 (-0.9838093E-02)
number of electron 674.0000010 magnetization 2.7378076
augmentation part 200.3268097 magnetization 2.3697185
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.272866 electrons x Angstroem
Tr[quadrupol] -14409.953628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002178 eV
added-field ion interaction 21.833195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17116E+01 rms(broyden)= 0.17116E+01
rms(prec ) = 0.17151E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7040
3.4448 3.0602 2.4129 1.7280 1.7280 0.3160 1.0998 1.0998 1.0263 1.0263
1.0468 0.8809 0.8809 0.7232 0.7232 0.7086 0.0335 0.0335 0.6467 0.6407
0.5505 0.5505 0.3400 0.3400 0.4263 0.3866 0.3866 0.3943 0.3943 0.1341
0.1624 0.1624 0.1818 0.3226 0.1987 0.3103 0.2909 0.2799 0.2158 0.2222
0.2630 0.2457 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.48329863
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402635.86223597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.23274494
PAW double counting = 61069.82141511 -59448.39153067
entropy T*S EENTRO = -0.00157435
eigenvalues EBANDS = -2602.44773214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.04462549 eV
energy without entropy = -415.04305114 energy(sigma->0) = -415.04410070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 169) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17352
total energy-change (2. order) : 0.4779276E-01 (-0.3262634E-02)
number of electron 674.0000010 magnetization 2.7470759
augmentation part 200.3296007 magnetization 2.3598797
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.250457 electrons x Angstroem
Tr[quadrupol] -14410.142944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001835 eV
added-field ion interaction 20.040149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17087E+01 rms(broyden)= 0.17087E+01
rms(prec ) = 0.17118E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7089
3.8639 2.8252 2.5165 1.7378 1.7378 1.1305 1.0806 1.0806 1.0069 1.0069
0.8723 0.8723 0.2343 0.7028 0.7028 0.6478 0.6478 0.7258 0.6593 0.6010
0.4581 0.4581 0.0382 0.0382 0.4134 0.4134 0.4187 0.3802 0.3802 0.1360
0.1615 0.1615 0.3311 0.3311 0.1815 0.1936 0.2114 0.2286 0.2286 0.3085
0.2515 0.2706 0.2630 0.2820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.69059538
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402641.41115635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.24578242
PAW double counting = 61091.48180304 -59470.04346796
entropy T*S EENTRO = -0.00093121
eigenvalues EBANDS = -2595.08044700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99683273 eV
energy without entropy = -414.99590151 energy(sigma->0) = -414.99652232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 170) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17565
total energy-change (2. order) : 0.2433532E-01 (-0.4327628E-02)
number of electron 674.0000010 magnetization 2.6398013
augmentation part 200.3155313 magnetization 2.2434286
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.177624 electrons x Angstroem
Tr[quadrupol] -14410.759185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000923 eV
added-field ion interaction 12.622635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16332E+01 rms(broyden)= 0.16332E+01
rms(prec ) = 0.16356E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6872
3.4889 2.4664 1.6654 1.6654 1.3197 1.3197 0.5256 1.0641 1.0641 1.1218
1.0145 0.8271 0.8271 0.6610 0.6610 0.7023 0.6246 0.6246 0.0311 0.0311
0.4721 0.4721 0.3718 0.3718 0.3727 0.3727 0.1392 0.3445 0.3249 0.1933
0.1933 0.1829 0.1946 0.2147 0.2147 0.2440 0.2516 0.2882 0.2817 0.2817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.27399307
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402662.40356134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.17331515
PAW double counting = 61145.10993181 -59523.66556820
entropy T*S EENTRO = -0.00026633
eigenvalues EBANDS = -2566.58133052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.97249741 eV
energy without entropy = -414.97223108 energy(sigma->0) = -414.97240863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 171) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17905
total energy-change (2. order) : 0.1074832E+00 (-0.1604905E-01)
number of electron 674.0000010 magnetization 2.2838521
augmentation part 200.2811844 magnetization 1.8962406
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.035593 electrons x Angstroem
Tr[quadrupol] -14412.538955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction -2.316948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14911E+01 rms(broyden)= 0.14911E+01
rms(prec ) = 0.14924E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6955
3.3954 2.5153 0.7033 1.7233 1.4221 1.4221 1.6004 1.1718 1.1718 1.1380
0.9941 0.8251 0.8251 0.6506 0.6506 0.7337 0.6473 0.6473 0.0273 0.0273
0.4883 0.4883 0.4069 0.4069 0.1398 0.3511 0.3511 0.3704 0.3456 0.3456
0.1962 0.1962 0.1831 0.1900 0.2118 0.2118 0.2417 0.2515 0.2872 0.2800
0.2800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.33529688
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402715.58492341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.04992814
PAW double counting = 61243.40314711 -59621.91588368
entropy T*S EENTRO = 0.00071260
eigenvalues EBANDS = -2498.27428082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.86501422 eV
energy without entropy = -414.86572681 energy(sigma->0) = -414.86525175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 172) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17853
total energy-change (2. order) :-0.2521039E+00 (-0.6431803E-02)
number of electron 674.0000010 magnetization 1.9959971
augmentation part 200.2460902 magnetization 1.6434423
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.214529 electrons x Angstroem
Tr[quadrupol] -14413.904868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001346 eV
added-field ion interaction -13.324988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12715E+01 rms(broyden)= 0.12715E+01
rms(prec ) = 0.12721E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7046
3.4165 2.5680 1.8296 1.5843 1.5843 0.7885 1.5897 1.1925 1.1925 1.1372
0.9868 0.8351 0.8351 0.6398 0.6398 0.7073 0.7073 0.6359 0.6359 0.0266
0.0266 0.4648 0.4648 0.3513 0.3513 0.3798 0.3798 0.1397 0.3407 0.3407
0.1978 0.1978 0.1827 0.1854 0.2085 0.2186 0.2390 0.2511 0.3002 0.2905
0.2703 0.2776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.32594706
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402754.84092067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.66395271
PAW double counting = 61339.85695887 -59718.34896319
entropy T*S EENTRO = 0.00039393
eigenvalues EBANDS = -2447.89547583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.11711814 eV
energy without entropy = -415.11751207 energy(sigma->0) = -415.11724945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 173) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17666
total energy-change (2. order) :-0.2505825E+00 (-0.2574468E-02)
number of electron 674.0000010 magnetization 1.6985415
augmentation part 200.2329774 magnetization 1.3759070
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.301339 electrons x Angstroem
Tr[quadrupol] -14414.466696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002656 eV
added-field ion interaction -18.717020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11569E+01 rms(broyden)= 0.11569E+01
rms(prec ) = 0.11576E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7047
3.2830 2.1650 2.1650 1.6875 1.6875 0.7452 1.5052 1.4086 1.1921 1.1921
0.9844 0.8594 0.8594 0.6710 0.6710 0.7625 0.7625 0.6480 0.6480 0.0279
0.0279 0.4688 0.4688 0.3608 0.3608 0.1259 0.3963 0.3658 0.3658 0.3338
0.3338 0.2013 0.2013 0.1759 0.1835 0.1933 0.2201 0.2366 0.2817 0.2817
0.2829 0.2509 0.2596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.93260528
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402770.15471074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.33889588
PAW double counting = 61393.09311514 -59771.56469155
entropy T*S EENTRO = 0.00059877
eigenvalues EBANDS = -2427.13450241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.36770067 eV
energy without entropy = -415.36829944 energy(sigma->0) = -415.36790026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 174) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17434
total energy-change (2. order) :-0.1796915E+00 (-0.2053611E-02)
number of electron 674.0000010 magnetization 1.2764044
augmentation part 200.2193611 magnetization 0.9975551
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.395257 electrons x Angstroem
Tr[quadrupol] -14415.177591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004570 eV
added-field ion interaction -23.371222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10680E+01 rms(broyden)= 0.10680E+01
rms(prec ) = 0.10684E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7197
2.9436 2.7638 2.7638 1.6367 1.6367 0.5974 1.3808 1.3808 1.1400 1.1400
1.0688 1.0688 0.9654 0.8112 0.8112 0.6888 0.6888 0.6443 0.6443 0.0292
0.0292 0.5218 0.5218 0.4313 0.3654 0.3654 0.1241 0.3805 0.3805 0.1748
0.1881 0.1915 0.2021 0.2021 0.2173 0.2173 0.3340 0.3340 0.3226 0.2516
0.2594 0.2817 0.2817 0.2830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.27648892
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402788.33383616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.10121391
PAW double counting = 61443.46808257 -59821.92783118
entropy T*S EENTRO = 0.00021090
eigenvalues EBANDS = -2404.25271006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.54739214 eV
energy without entropy = -415.54760303 energy(sigma->0) = -415.54746244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 175) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17459
total energy-change (2. order) :-0.2612997E+00 (-0.2046749E-02)
number of electron 674.0000010 magnetization 0.9143123
augmentation part 200.2059450 magnetization 0.6795783
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.473579 electrons x Angstroem
Tr[quadrupol] -14416.214890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006561 eV
added-field ion interaction -19.524459 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10061E+01 rms(broyden)= 0.10061E+01
rms(prec ) = 0.10066E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7327
3.3880 3.3880 2.5383 1.5774 1.5774 1.3985 0.4387 1.1156 1.1156 0.9940
0.9940 0.7137 0.7137 0.8432 0.8432 0.6971 0.6971 0.0279 0.0279 0.5321
0.1259 0.4282 0.4282 0.4403 0.3612 0.3612 0.3700 0.1944 0.1944 0.3371
0.3248 0.1786 0.1945 0.2182 0.2058 0.2469 0.2583 0.2687 0.2687 0.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.12126126
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402804.21129033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78492384
PAW double counting = 61487.42976339 -59865.86894415
entropy T*S EENTRO = 0.00176274
eigenvalues EBANDS = -2392.18715757
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.80869186 eV
energy without entropy = -415.81045460 energy(sigma->0) = -415.80927944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 176) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17155
total energy-change (2. order) :-0.3942414E+00 (-0.1112208E-02)
number of electron 674.0000010 magnetization 0.9007871
augmentation part 199.7987962 magnetization 1.6761693
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.556774 electrons x Angstroem
Tr[quadrupol] -14417.011475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009069 eV
added-field ion interaction -17.970819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10417E+01 rms(broyden)= 0.10411E+01
rms(prec ) = 0.10753E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7603
3.9014 3.9014 2.6090 1.7111 1.6160 0.9233 0.9233 1.2793 1.0652 1.0652
1.0828 0.9884 0.9884 0.7403 0.7403 0.7139 0.7139 0.0172 0.0172 0.4726
0.4681 0.4681 0.0455 0.3933 0.3933 0.2999 0.2999 0.1301 0.3337 0.3184
0.1687 0.1931 0.1931 0.2181 0.2288 0.2288 0.2466 0.2466 0.2678 0.2797
0.2797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.67239384
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402817.77603194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48574490
PAW double counting = 61523.79531729 -59902.22909289
entropy T*S EENTRO = 0.01157163
eigenvalues EBANDS = -2380.28382506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20293326 eV
energy without entropy = -416.21450489 energy(sigma->0) = -416.20679047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 177) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13210
total energy-change (2. order) : 0.1727341E-01 (-0.2405181E-03)
number of electron 674.0000010 magnetization 0.8960202
augmentation part 199.8007811 magnetization 1.6738783
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.551271 electrons x Angstroem
Tr[quadrupol] -14416.950306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008891 eV
added-field ion interaction -17.793200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10465E+01 rms(broyden)= 0.10465E+01
rms(prec ) = 0.10803E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7224
3.8288 3.8288 1.4679 1.4679 1.6437 1.6044 1.2876 1.0145 1.0145 1.0410
1.0061 1.0061 0.5195 0.5195 0.7485 0.7485 0.7149 0.7149 0.0142 0.0081
0.0426 0.4736 0.4444 0.4444 0.1253 0.2739 0.2739 0.4069 0.3805 0.1758
0.3321 0.3182 0.2921 0.2921 0.1934 0.1978 0.2183 0.2252 0.2612 0.2612
0.2490 0.2600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.85019057
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402816.17071923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48475823
PAW double counting = 61522.61347220 -59901.04615179
entropy T*S EENTRO = 0.01187649
eigenvalues EBANDS = -2382.05007529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18565985 eV
energy without entropy = -416.19753635 energy(sigma->0) = -416.18961868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 178) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10456
total energy-change (2. order) : 0.1659552E-02 (-0.2177212E-04)
number of electron 674.0000010 magnetization 0.8958925
augmentation part 199.8018417 magnetization 1.6731781
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.563913 electrons x Angstroem
Tr[quadrupol] -14415.538477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009303 eV
added-field ion interaction -45.121211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10499E+01 rms(broyden)= 0.10499E+01
rms(prec ) = 0.10846E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7165
3.8490 3.8490 1.4718 1.4718 1.6262 1.6262 1.3454 1.0711 1.0711 1.0029
1.0029 0.9911 0.5097 0.5097 0.7549 0.7549 0.7145 0.7145 0.5655 0.0285
0.0133 0.0133 0.0425 0.4475 0.4475 0.2726 0.2726 0.4061 0.3869 0.1713
0.3356 0.3356 0.1833 0.1977 0.2971 0.2971 0.2178 0.2948 0.2317 0.2532
0.2532 0.2469 0.2608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.52176744
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402815.16461124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48491152
PAW double counting = 61521.08176488 -59899.51455577
entropy T*S EENTRO = 0.01172054
eigenvalues EBANDS = -2355.72598663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18400030 eV
energy without entropy = -416.19572084 energy(sigma->0) = -416.18790715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 179) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8638
total energy-change (2. order) :-0.8040555E-02 (-0.4976953E-05)
number of electron 674.0000010 magnetization 0.8906990
augmentation part 199.8019653 magnetization 1.6671266
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.577170 electrons x Angstroem
Tr[quadrupol] -14414.840739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009746 eV
added-field ion interaction -59.958329 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10492E+01 rms(broyden)= 0.10492E+01
rms(prec ) = 0.10847E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7376
3.7311 3.7311 2.1859 2.1859 1.6607 1.5345 1.3546 1.0732 1.0732 0.9855
0.9855 0.9435 0.6569 0.6569 0.8171 0.8171 0.7071 0.7071 0.5703 0.0280
0.0075 0.0085 0.4471 0.4471 0.0421 0.3995 0.3872 0.2942 0.2942 0.3352
0.3352 0.2951 0.2951 0.1681 0.1752 0.1752 0.2258 0.2258 0.2004 0.2197
0.2906 0.2629 0.2629 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.68420697
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402815.23040533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48349033
PAW double counting = 61521.25991736 -59899.69258885
entropy T*S EENTRO = 0.01151378
eigenvalues EBANDS = -2340.82916407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19204086 eV
energy without entropy = -416.20355463 energy(sigma->0) = -416.19587878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 180) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10109
total energy-change (2. order) : 0.6905474E-02 (-0.1240153E-04)
number of electron 674.0000010 magnetization 0.9759015
augmentation part 199.8025229 magnetization 1.7520574
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 -0.582955 electrons x Angstroem
Tr[quadrupol] -14414.429466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009942 eV
added-field ion interaction -67.516593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10547E+01 rms(broyden)= 0.10547E+01
rms(prec ) = 0.10913E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6869
3.3317 3.3317 1.4163 1.4163 1.4949 1.4949 1.2412 1.2412 1.1012 0.8932
0.8932 0.9643 0.8227 0.7333 0.7333 0.5492 0.5492 0.0173 0.0060 0.0843
0.0843 0.4652 0.0444 0.2603 0.2603 0.3906 0.3787 0.3251 0.2650 0.2650
0.1879 0.1879 0.1864 0.3007 0.2791 0.2791 0.2224 0.2543 0.2543 0.2684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.12574616
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402813.87095776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48775856
PAW double counting = 61517.67353822 -59896.10590546
entropy T*S EENTRO = 0.01149736
eigenvalues EBANDS = -2334.62780144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18513538 eV
energy without entropy = -416.19663274 energy(sigma->0) = -416.18896784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 181) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16570
total energy-change (2. order) :-0.9743336E-01 (-0.1455688E-02)
number of electron 674.0000010 magnetization 0.9832764
augmentation part 199.7304861 magnetization 1.6427351
DIPCOR: dipole corrections for dipol
direction 3 min pos 284,
dipolmoment 0.000000 0.000000 -0.618078 electrons x Angstroem
Tr[quadrupol] -14414.694355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011176 eV
added-field ion interaction -75.272699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10243E+01 rms(broyden)= 0.10242E+01
rms(prec ) = 0.10697E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6758
3.3246 3.3246 1.4905 1.4905 1.5390 1.5390 1.1920 1.1920 1.0676 0.8967
0.8967 0.8489 0.8489 0.7930 0.6597 0.6597 0.5368 0.0247 0.0482 0.0482
0.0047 0.0577 0.0588 0.3481 0.3481 0.4063 0.4063 0.4019 0.3313 0.1828
0.1989 0.1989 0.2233 0.2233 0.3006 0.3006 0.3009 0.2141 0.2692 0.2548
0.2548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1278.36840647
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402827.26849084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44971700
PAW double counting = 61532.82691880 -59911.25698283
entropy T*S EENTRO = 0.01135254
eigenvalues EBANDS = -2313.53447884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28256875 eV
energy without entropy = -416.29392128 energy(sigma->0) = -416.28635292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 182) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12553
total energy-change (2. order) :-0.3223107E-01 (-0.1419601E-03)
number of electron 674.0000010 magnetization 0.9295588
augmentation part 199.5835386 magnetization 1.2751657
DIPCOR: dipole corrections for dipol
direction 3 min pos 285,
dipolmoment 0.000000 0.000000 -0.628004 electrons x Angstroem
Tr[quadrupol] -14414.604695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011538 eV
added-field ion interaction -78.355177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10707E+01 rms(broyden)= 0.10706E+01
rms(prec ) = 0.11443E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6644
3.3194 3.3194 1.4357 1.4357 1.5384 1.5384 1.1315 1.1315 1.0604 0.8973
0.8973 0.8422 0.8422 0.2582 0.7929 0.6835 0.6628 0.5216 0.0223 0.0223
0.0064 0.0250 0.0536 0.3634 0.3634 0.4075 0.3914 0.3914 0.3266 0.3220
0.3013 0.3013 0.1743 0.1861 0.2297 0.2297 0.2037 0.2821 0.2620 0.2620
0.2349 0.2349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1275.28556692
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402828.44735755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43770908
PAW double counting = 61531.60599591 -59910.03522494
entropy T*S EENTRO = 0.01549631
eigenvalues EBANDS = -2309.29797452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31479982 eV
energy without entropy = -416.33029613 energy(sigma->0) = -416.31996526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 183) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13725
total energy-change (2. order) :-0.1232330E+00 (-0.1238624E-03)
number of electron 674.0000010 magnetization 0.9341709
augmentation part 199.4644289 magnetization 1.0342298
DIPCOR: dipole corrections for dipol
direction 3 min pos 285,
dipolmoment 0.000000 0.000000 -0.638678 electrons x Angstroem
Tr[quadrupol] -14414.690607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011933 eV
added-field ion interaction -79.686986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11218E+01 rms(broyden)= 0.11217E+01
rms(prec ) = 0.12181E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6762
3.3749 3.3749 1.2634 1.6323 1.6323 1.3258 1.3258 1.1965 0.9938 0.9938
0.9947 0.7313 0.7313 0.8799 0.6930 0.6930 0.6281 0.5676 0.5676 0.0270
0.0180 0.0047 0.0260 0.0546 0.4318 0.3656 0.3656 0.3799 0.2309 0.2309
0.1746 0.1834 0.3284 0.3284 0.1954 0.2118 0.2934 0.2934 0.2802 0.2802
0.2509 0.2509 0.2712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1273.95336236
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402831.58998556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36901776
PAW double counting = 61541.32378263 -59919.74550759
entropy T*S EENTRO = 0.02756549
eigenvalues EBANDS = -2304.89725688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43803281 eV
energy without entropy = -416.46559830 energy(sigma->0) = -416.44722131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 184) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12293
total energy-change (2. order) :-0.4301909E-01 (-0.6811234E-04)
number of electron 674.0000010 magnetization 0.9318960
augmentation part 199.4162652 magnetization 0.9271916
DIPCOR: dipole corrections for dipol
direction 3 min pos 285,
dipolmoment 0.000000 0.000000 -0.638434 electrons x Angstroem
Tr[quadrupol] -14414.788072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011924 eV
added-field ion interaction -79.656575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11481E+01 rms(broyden)= 0.11481E+01
rms(prec ) = 0.12524E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6466
3.1993 3.1993 1.2035 1.2035 1.6728 1.6107 1.1791 1.1791 1.2045 0.7476
0.7476 0.9825 0.8997 0.1755 0.1755 0.7510 0.7510 0.6616 0.5552 0.5552
0.0181 0.0038 0.0180 0.4970 0.0790 0.3561 0.3561 0.3957 0.2089 0.2089
0.1699 0.1826 0.1872 0.3574 0.3346 0.2147 0.3153 0.2822 0.2822 0.2949
0.2839 0.2372 0.2585 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1273.98378274
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402833.68124697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34813121
PAW double counting = 61545.57730492 -59923.99639680
entropy T*S EENTRO = 0.03504832
eigenvalues EBANDS = -2302.86866429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48105190 eV
energy without entropy = -416.51610022 energy(sigma->0) = -416.49273467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 185) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10744
total energy-change (2. order) : 0.6426703E-02 (-0.2707674E-04)
number of electron 674.0000010 magnetization 0.9398395
augmentation part 199.4329232 magnetization 0.9727229
DIPCOR: dipole corrections for dipol
direction 3 min pos 284,
dipolmoment 0.000000 0.000000 -0.631291 electrons x Angstroem
Tr[quadrupol] -14414.913936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011659 eV
added-field ion interaction -76.881750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11372E+01 rms(broyden)= 0.11372E+01
rms(prec ) = 0.12374E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6646
3.5930 1.0441 1.9896 1.5591 1.5591 1.7105 1.5568 1.1179 1.1179 1.1038
0.8474 0.8474 0.8322 0.7969 0.5689 0.5689 0.5742 0.0472 0.0195 0.0076
0.0076 0.3974 0.3974 0.0820 0.4093 0.2442 0.2442 0.3416 0.3136 0.3136
0.1733 0.1940 0.1940 0.2078 0.2326 0.2991 0.2732 0.2732 0.2732 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1276.75887301
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402833.72509535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33930483
PAW double counting = 61547.43685682 -59925.85609083
entropy T*S EENTRO = 0.03248744
eigenvalues EBANDS = -2305.58195008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47462520 eV
energy without entropy = -416.50711264 energy(sigma->0) = -416.48545434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 186) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17354
total energy-change (2. order) : 0.3146972E+00 (-0.1575771E-02)
number of electron 674.0000010 magnetization 0.7135389
augmentation part 200.1123004 magnetization 0.7230120
DIPCOR: dipole corrections for dipol
direction 3 min pos 284,
dipolmoment 0.000000 0.000000 -0.522578 electrons x Angstroem
Tr[quadrupol] -14414.493031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007989 eV
added-field ion interaction -63.642217 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95308E+00 rms(broyden)= 0.95205E+00
rms(prec ) = 0.95840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6834
4.6836 0.9641 1.9321 1.6448 1.6448 1.7214 1.5462 1.1444 0.9923 0.9923
0.9150 0.9150 0.8218 0.7908 0.5759 0.5759 0.0643 0.5740 0.0096 0.0015
0.0181 0.4049 0.4049 0.4409 0.0723 0.4041 0.2233 0.2233 0.3318 0.3318
0.3146 0.1888 0.1888 0.1902 0.2088 0.2224 0.2879 0.2488 0.2716 0.2668
0.2668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1290.00207520
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402811.71876984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41665430
PAW double counting = 61516.34683961 -59894.77857443
entropy T*S EENTRO = -0.00234884
eigenvalues EBANDS = -2340.54679292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15992796 eV
energy without entropy = -416.15757912 energy(sigma->0) = -416.15914501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 187) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17518
total energy-change (2. order) :-0.4442832E+00 (-0.2079970E-02)
number of electron 674.0000010 magnetization 0.7250124
augmentation part 199.5111363 magnetization 0.9433423
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.604708 electrons x Angstroem
Tr[quadrupol] -14416.226015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010698 eV
added-field ion interaction -46.581153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10870E+01 rms(broyden)= 0.10866E+01
rms(prec ) = 0.11707E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6864
4.8877 0.8974 1.5883 1.5883 1.8309 1.6991 1.6991 1.1294 1.1294 1.0941
0.9686 0.8797 0.8797 0.7995 0.7327 0.0766 0.5751 0.5083 0.5083 0.0089
0.0016 0.0168 0.0702 0.3772 0.3772 0.4043 0.2519 0.2519 0.3263 0.3263
0.1759 0.1907 0.1907 0.2126 0.2229 0.3146 0.2934 0.2934 0.2421 0.2644
0.2718 0.2718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.06043091
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402831.62791601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19757737
PAW double counting = 61552.31658539 -59930.74011495
entropy T*S EENTRO = 0.02168666
eigenvalues EBANDS = -2337.95344949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60421117 eV
energy without entropy = -416.62589783 energy(sigma->0) = -416.61144005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 188) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16525
total energy-change (2. order) :-0.1723298E+00 (-0.1405103E-02)
number of electron 674.0000010 magnetization 0.7069578
augmentation part 199.3937353 magnetization 0.6601336
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.622699 electrons x Angstroem
Tr[quadrupol] -14415.731709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011344 eV
added-field ion interaction -60.972293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11467E+01 rms(broyden)= 0.11466E+01
rms(prec ) = 0.12530E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6976
4.8846 1.1835 1.7804 1.7804 1.8104 1.8104 1.7296 1.1382 1.1382 0.9684
0.9684 0.8058 0.8058 0.8011 0.7425 0.6199 0.6199 0.5742 0.4072 0.4072
0.0519 0.0089 0.0011 0.0169 0.4538 0.0708 0.3836 0.3403 0.3403 0.3181
0.3181 0.2071 0.2071 0.1788 0.1788 0.1918 0.2173 0.2173 0.2853 0.2688
0.2682 0.2435 0.2546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.66864434
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402836.22043437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12723678
PAW double counting = 61551.12027583 -59929.54038640
entropy T*S EENTRO = 0.03750899
eigenvalues EBANDS = -2319.09037515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77654101 eV
energy without entropy = -416.81405000 energy(sigma->0) = -416.78904401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 189) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12526
total energy-change (2. order) : 0.8427828E-01 (-0.3573057E-03)
number of electron 674.0000010 magnetization 0.6595929
augmentation part 199.4106955 magnetization 0.6535270
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.618027 electrons x Angstroem
Tr[quadrupol] -14415.286201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011174 eV
added-field ion interaction -67.890586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11467E+01 rms(broyden)= 0.11467E+01
rms(prec ) = 0.12494E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7163
5.2916 1.1712 1.9898 1.9898 1.8845 1.8845 1.5772 0.9956 0.9956 1.1568
1.1568 0.8722 0.8722 0.8097 0.8097 0.6184 0.6184 0.5240 0.5240 0.0698
0.0088 0.0010 0.0165 0.4127 0.4127 0.0753 0.3812 0.3812 0.3858 0.1798
0.1798 0.3312 0.3312 0.1743 0.1775 0.2050 0.1919 0.2238 0.2384 0.2615
0.2738 0.2738 0.2892 0.2974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.75052122
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402833.55337111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13244835
PAW double counting = 61552.94368782 -59931.36746889
entropy T*S EENTRO = 0.03567911
eigenvalues EBANDS = -2314.75474820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69226273 eV
energy without entropy = -416.72794184 energy(sigma->0) = -416.70415577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 190) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11351
total energy-change (2. order) : 0.3985124E-01 (-0.5366127E-04)
number of electron 674.0000010 magnetization 0.1435947
augmentation part 199.5205595 magnetization 0.3857347
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 -0.607924 electrons x Angstroem
Tr[quadrupol] -14415.013694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010812 eV
added-field ion interaction -70.408375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10882E+01 rms(broyden)= 0.10881E+01
rms(prec ) = 0.11695E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6908
4.7909 1.8847 1.8847 1.3324 1.3324 1.0159 1.0159 1.2241 1.2241 0.9202
0.9202 0.8984 0.8203 0.6754 0.6754 0.6886 0.6886 0.0086 0.0086 0.0108
0.4848 0.4848 0.1030 0.1030 0.4081 0.4081 0.3782 0.3424 0.1760 0.1984
0.1984 0.1955 0.3041 0.3041 0.2128 0.2340 0.2552 0.2760 0.2760 0.2692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1283.23309505
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402830.38825427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10852709
PAW double counting = 61548.44588603 -59926.87134304
entropy T*S EENTRO = 0.02107561
eigenvalues EBANDS = -2315.32238693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65241149 eV
energy without entropy = -416.67348710 energy(sigma->0) = -416.65943669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 191) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.3675106E+01 (-0.5489488E-01)
number of electron 674.0000010 magnetization 0.4879866
augmentation part 199.2916661 magnetization 0.4966494
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 -1.145923 electrons x Angstroem
Tr[quadrupol] -14419.487569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.038416 eV
added-field ion interaction -129.299230 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99895E+00 rms(broyden)= 0.99886E+00
rms(prec ) = 0.11788E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6873
4.9946 1.8943 1.8943 1.4238 1.4238 1.2207 1.2207 0.9350 0.9350 0.8957
0.8957 0.9001 0.6979 0.6979 0.7360 0.7360 0.5978 0.5978 0.0066 0.0066
0.0098 0.4770 0.4770 0.1024 0.1024 0.3751 0.3751 0.3803 0.1990 0.1990
0.1767 0.1952 0.3155 0.3004 0.3004 0.2129 0.2336 0.2508 0.2571 0.2571
0.2739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1224.31463540
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -402987.57930430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78369960
PAW double counting = 61947.21747507 -60325.62662966
entropy T*S EENTRO = 0.04152791
eigenvalues EBANDS = -2102.59991042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.32751745 eV
energy without entropy = -420.36904536 energy(sigma->0) = -420.34136009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 192) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17895
total energy-change (2. order) :-0.1217960E+00 (-0.5394113E-02)
number of electron 674.0000010 magnetization 0.7123507
augmentation part 199.2660513 magnetization 0.7171714
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -1.221188 electrons x Angstroem
Tr[quadrupol] -14419.900262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.043628 eV
added-field ion interaction -134.148196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96930E+00 rms(broyden)= 0.96930E+00
rms(prec ) = 0.11315E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6920
5.3579 1.8731 1.8731 1.4300 1.4300 1.2631 1.2245 0.9300 0.9300 0.9288
0.8600 0.8600 0.6994 0.6994 0.7539 0.7539 0.6424 0.6424 0.4975 0.4975
0.0084 0.0084 0.0093 0.0998 0.0998 0.3569 0.3569 0.3802 0.3802 0.1774
0.1887 0.1887 0.3093 0.3093 0.3147 0.1988 0.2911 0.2330 0.2739 0.2552
0.2632 0.2126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1219.46045725
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403003.79772640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87100946
PAW double counting = 61942.94816845 -60321.38100077
entropy T*S EENTRO = 0.04323933
eigenvalues EBANDS = -2081.71444976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.44931347 eV
energy without entropy = -420.49255280 energy(sigma->0) = -420.46372658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 193) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16891
total energy-change (2. order) :-0.1341464E-01 (-0.5178419E-03)
number of electron 674.0000010 magnetization 0.7767146
augmentation part 199.2626568 magnetization 0.7739802
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -1.236671 electrons x Angstroem
Tr[quadrupol] -14420.016424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.044741 eV
added-field ion interaction -135.848962 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96677E+00 rms(broyden)= 0.96677E+00
rms(prec ) = 0.11258E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7047
5.6654 1.9244 1.6959 1.4938 1.4938 1.4431 0.9990 0.9990 1.0593 1.0593
0.8419 0.8419 0.8719 0.7397 0.7397 0.7420 0.7420 0.5099 0.5099 0.5017
0.5017 0.0083 0.0083 0.0092 0.1021 0.1021 0.4210 0.4210 0.3659 0.1869
0.1869 0.1773 0.3284 0.3284 0.1989 0.3106 0.2093 0.2368 0.2368 0.2795
0.2795 0.2642 0.2642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1217.75857875
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403008.74592037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92340936
PAW double counting = 61939.38787659 -60317.83902829
entropy T*S EENTRO = 0.04318435
eigenvalues EBANDS = -2075.11181745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.46272811 eV
energy without entropy = -420.50591246 energy(sigma->0) = -420.47712289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 194) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14659
total energy-change (2. order) : 0.1054791E-01 (-0.1721642E-03)
number of electron 674.0000010 magnetization 0.8421673
augmentation part 199.2660674 magnetization 0.8331562
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -1.225452 electrons x Angstroem
Tr[quadrupol] -14420.141865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.043933 eV
added-field ion interaction -134.616575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97463E+00 rms(broyden)= 0.97463E+00
rms(prec ) = 0.11352E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7165
5.9319 1.9505 1.5283 1.5283 1.5593 1.5593 1.0560 1.0560 1.1401 1.1401
0.7737 0.7737 0.8804 0.8080 0.8080 0.6416 0.6416 0.7449 0.7449 0.5043
0.5043 0.0083 0.0083 0.0092 0.1062 0.1062 0.4217 0.4217 0.3559 0.3559
0.1782 0.1885 0.1885 0.1933 0.3229 0.3176 0.2080 0.2374 0.2374 0.2926
0.2793 0.2793 0.2720 0.2641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1218.99177342
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403010.35113400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93849282
PAW double counting = 61935.70894690 -60314.17617230
entropy T*S EENTRO = 0.04281510
eigenvalues EBANDS = -2074.72789111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.45218020 eV
energy without entropy = -420.49499531 energy(sigma->0) = -420.46645190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 195) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14760
total energy-change (2. order) : 0.2691434E-01 (-0.2521947E-03)
number of electron 674.0000010 magnetization 0.8453888
augmentation part 199.2682165 magnetization 0.8297103
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -1.211392 electrons x Angstroem
Tr[quadrupol] -14420.449191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.042931 eV
added-field ion interaction -129.457743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98130E+00 rms(broyden)= 0.98130E+00
rms(prec ) = 0.11442E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7211
5.9118 1.8419 1.6339 1.6339 1.5175 1.0462 1.0462 1.0622 1.0622 1.0805
0.8080 0.8080 0.8273 0.8273 0.7817 0.6343 0.5653 0.5653 0.0049 0.0049
0.0157 0.1119 0.1119 0.4519 0.4519 0.3616 0.3616 0.3497 0.3140 0.3140
0.3091 0.1792 0.2021 0.2021 0.2024 0.2101 0.2357 0.2570 0.2615 0.2777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1224.15160826
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403012.32181657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96497417
PAW double counting = 61937.00277528 -60315.48386835
entropy T*S EENTRO = 0.04262310
eigenvalues EBANDS = -2077.90255072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.42526586 eV
energy without entropy = -420.46788896 energy(sigma->0) = -420.43947356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 196) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13006
total energy-change (2. order) :-0.1415791E-01 (-0.3514751E-03)
number of electron 674.0000010 magnetization 0.8846462
augmentation part 199.2698813 magnetization 0.8664081
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -1.208162 electrons x Angstroem
Tr[quadrupol] -14420.461597
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.042702 eV
added-field ion interaction -129.112563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98231E+00 rms(broyden)= 0.98231E+00
rms(prec ) = 0.11455E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7231
6.0108 1.7733 1.7129 1.7129 1.6276 1.0598 1.0598 1.1091 1.1091 1.0805
0.8615 0.8615 0.7979 0.7979 0.7841 0.6296 0.6296 0.4649 0.4649 0.0050
0.0050 0.0157 0.1169 0.1169 0.4885 0.3921 0.3532 0.3532 0.3502 0.1788
0.1829 0.3159 0.2095 0.2127 0.2222 0.2222 0.2883 0.2883 0.2497 0.2705
0.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1224.49701604
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403012.37183442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96599007
PAW double counting = 61936.09979106 -60314.58495440
entropy T*S EENTRO = 0.04260421
eigenvalues EBANDS = -2078.20902529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.43942378 eV
energy without entropy = -420.48202798 energy(sigma->0) = -420.45362518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 197) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12286
total energy-change (2. order) :-0.5018439E-01 (-0.1074363E-03)
number of electron 674.0000010 magnetization 0.8983956
augmentation part 199.2669476 magnetization 0.8771284
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -1.214359 electrons x Angstroem
Tr[quadrupol] -14420.578153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.043141 eV
added-field ion interaction -129.774879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98871E+00 rms(broyden)= 0.98871E+00
rms(prec ) = 0.11527E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7433
6.1839 2.0379 2.0379 1.7371 1.4966 1.4966 1.0925 1.0925 1.0752 0.9923
0.8685 0.8685 0.7979 0.7979 0.7798 0.6601 0.6601 0.5653 0.5653 0.0044
0.0044 0.0164 0.1252 0.1252 0.4695 0.4031 0.3695 0.3695 0.3498 0.1750
0.1808 0.2071 0.2071 0.2096 0.2233 0.2533 0.2533 0.3126 0.2760 0.2760
0.3000 0.3000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1223.83426121
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403015.94450517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98259447
PAW double counting = 61935.80200616 -60314.29040166
entropy T*S EENTRO = 0.04235724
eigenvalues EBANDS = -2074.03690937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.48960817 eV
energy without entropy = -420.53196540 energy(sigma->0) = -420.50372725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 198) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11450
total energy-change (2. order) :-0.3327669E-01 (-0.6928734E-04)
number of electron 674.0000010 magnetization 0.8944091
augmentation part 199.2657735 magnetization 0.8701945
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -1.214579 electrons x Angstroem
Tr[quadrupol] -14420.668591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.043157 eV
added-field ion interaction -129.798390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99460E+00 rms(broyden)= 0.99460E+00
rms(prec ) = 0.11600E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7479
6.2575 2.1510 2.1510 1.1237 1.1237 1.6646 1.5099 1.5099 1.0879 0.8350
0.8350 0.9730 0.7897 0.7897 0.8170 0.8170 0.6415 0.6415 0.5341 0.5341
0.0045 0.0045 0.0155 0.1272 0.1272 0.4339 0.4339 0.3577 0.3577 0.3508
0.1784 0.1829 0.2101 0.2119 0.2119 0.2365 0.2365 0.3112 0.2936 0.2936
0.2526 0.2664 0.2747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1223.81073419
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403018.27293103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99309037
PAW double counting = 61937.34492060 -60315.83523039
entropy T*S EENTRO = 0.04215274
eigenvalues EBANDS = -2071.72661030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.52288486 eV
energy without entropy = -420.56503760 energy(sigma->0) = -420.53693577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 199) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9893
total energy-change (2. order) :-0.2302850E-01 (-0.5445797E-04)
number of electron 674.0000010 magnetization 0.8666577
augmentation part 199.2647375 magnetization 0.8408440
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -1.216439 electrons x Angstroem
Tr[quadrupol] -14420.715793
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.043289 eV
added-field ion interaction -129.997157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99728E+00 rms(broyden)= 0.99728E+00
rms(prec ) = 0.11630E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7588
6.2813 2.2539 2.2539 1.7070 1.1393 1.1393 1.4682 1.4682 1.3226 0.9051
0.9051 0.9964 0.9964 0.8070 0.8070 0.8025 0.6577 0.6577 0.5425 0.5425
0.0050 0.0050 0.0152 0.1168 0.1168 0.4605 0.4605 0.3598 0.3598 0.1677
0.1783 0.3499 0.2060 0.2060 0.2101 0.2357 0.2357 0.3171 0.3171 0.3147
0.2576 0.2726 0.2726 0.2937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1223.61183516
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403019.76395178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00023652
PAW double counting = 61938.29466529 -60316.78565978
entropy T*S EENTRO = 0.04207288
eigenvalues EBANDS = -2070.06610060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.54591336 eV
energy without entropy = -420.58798624 energy(sigma->0) = -420.55993765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 200) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12228
total energy-change (2. order) :-0.2642001E-01 (-0.2796157E-03)
number of electron 674.0000010 magnetization 0.8666577
augmentation part 199.2647375 magnetization 0.8408440
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -1.216794 electrons x Angstroem
Tr[quadrupol] -14420.780943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.043314 eV
added-field ion interaction -130.035030 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1223.57393702
Ewald energy TEWEN = 352767.17035565
-Hartree energ DENC = -403021.69949737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01301118
PAW double counting = 61939.17855187 -60317.67020237
entropy T*S EENTRO = 0.04184911
eigenvalues EBANDS = -2068.13097177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.57233336 eV
energy without entropy = -420.61418247 energy(sigma->0) = -420.58628307
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.1327 2 -73.1290 3 -73.1317 4 -73.1324 5 -73.1478
6 -73.1451 7 -73.1360 8 -73.1506 9 -73.1405 10 -73.1251
11 -73.1286 12 -73.1241 13 -73.1357 14 -73.1280 15 -73.1462
16 -73.1423 17 -73.5991 18 -73.6126 19 -73.6088 20 -73.6054
21 -73.5983 22 -73.6181 23 -73.6032 24 -73.6165 25 -73.6110
26 -73.6023 27 -73.6044 28 -73.5980 29 -73.5998 30 -73.5988
31 -73.6048 32 -73.6149 33 -73.5995 34 -73.5523 35 -73.5704
36 -73.5578 37 -73.5421 38 -73.5452 39 -73.5500 40 -73.5414
41 -73.5648 42 -73.5503 43 -73.5519 44 -73.5503 45 -73.5413
46 -73.5581 47 -73.5629 48 -73.5329 49 -73.0964 50 -72.9656
51 -73.0118 52 -72.9916 53 -73.0278 54 -72.9859 55 -73.0144
56 -73.0002 57 -72.9884 58 -73.0026 59 -72.9961 60 -73.0140
61 -73.0233 62 -73.0226 63 -72.9989 64 -73.0044 65 -39.9762
66 -40.3608 67 -39.4278 68 -39.5637 69 -76.3262 70 -75.6990
71 -79.0657 72 -78.8337 73 -97.3045
E-fermi : 0.5448 XC(G=0): -4.9809 alpha+bet : -5.5768
Fermi energy: 0.5447524780
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7886 1.00000
2 -23.4019 1.00000
3 -21.1152 1.00000
4 -20.3246 1.00000
5 -12.6136 1.00000
6 -9.8038 1.00000
7 -9.0592 1.00000
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9 -8.8250 1.00000
10 -8.4235 1.00000
11 -8.1681 1.00000
12 -7.6573 1.00000
13 -7.1826 1.00000
14 -7.1809 1.00000
15 -7.1796 1.00000
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19 -6.5665 1.00000
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21 -6.4304 1.00000
22 -6.2506 1.00000
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25 -6.1079 1.00000
26 -6.1055 1.00000
27 -6.1040 1.00000
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29 -6.0990 1.00000
30 -6.0897 1.00000
31 -6.0866 1.00000
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33 -6.0814 1.00000
34 -5.7791 1.00000
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61 -5.1716 1.00000
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63 -5.0040 1.00000
64 -4.9883 1.00000
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231 -1.5891 1.00000
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239 -1.4366 1.00000
240 -1.4291 1.00000
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253 -1.0529 1.00000
254 -1.0500 1.00000
255 -1.0479 1.00000
256 -1.0016 1.00000
257 -0.9986 1.00000
258 -0.9940 1.00000
259 -0.9897 1.00000
260 -0.9883 1.00000
261 -0.9881 1.00000
262 -0.9862 1.00000
263 -0.9809 1.00000
264 -0.9312 1.00000
265 -0.9212 1.00000
266 -0.9122 1.00000
267 -0.9093 1.00000
268 -0.9074 1.00000
269 -0.8959 1.00000
270 -0.7743 1.00000
271 -0.7633 1.00000
272 -0.7563 1.00000
273 -0.7449 1.00000
274 -0.7435 1.00000
275 -0.7408 1.00000
276 -0.7274 1.00000
277 -0.7061 1.00000
278 -0.7022 1.00000
279 -0.6966 1.00000
280 -0.6840 1.00000
281 -0.6518 1.00000
282 -0.6487 1.00000
283 -0.6437 1.00000
284 -0.6411 1.00000
285 -0.6361 1.00000
286 -0.6063 1.00000
287 -0.6018 1.00000
288 -0.5459 1.00000
289 -0.5228 1.00000
290 -0.4840 1.00000
291 -0.4773 1.00000
292 -0.4707 1.00000
293 -0.4640 1.00000
294 -0.4619 1.00000
295 -0.4486 1.00000
296 -0.3700 1.00000
297 -0.3683 1.00000
298 -0.3669 1.00000
299 -0.1917 1.00000
300 -0.1875 1.00000
301 -0.1509 1.00000
302 0.0297 1.00000
303 0.0312 1.00000
304 0.0404 1.00000
305 0.0447 1.00000
306 0.0474 1.00000
307 0.0482 1.00000
308 0.1022 1.00000
309 0.1063 1.00000
310 0.1318 1.00000
311 0.2228 1.00000
312 0.2385 1.00000
313 0.2417 1.00000
314 0.2453 1.00000
315 0.2699 1.00000
316 0.2830 1.00000
317 0.3574 1.00000
318 0.3737 1.00001
319 0.3869 1.00004
320 0.4491 1.01050
321 0.4510 1.01172
322 0.4516 1.01215
323 0.5602 0.25160
324 0.5635 0.20609
325 0.6091 -0.03492
326 0.6104 -0.03440
327 0.6132 -0.03287
328 0.6167 -0.03027
329 0.6184 -0.02888
330 0.6231 -0.02456
331 0.6248 -0.02305
332 0.6263 -0.02163
333 0.6305 -0.01788
334 0.6357 -0.01369
335 0.6382 -0.01193
336 0.6446 -0.00806
337 0.6821 -0.00036
338 0.6833 -0.00032
339 0.6842 -0.00029
340 0.8051 -0.00000
341 0.8176 -0.00000
342 0.8283 -0.00000
343 0.8326 -0.00000
344 0.8616 -0.00000
345 0.8658 -0.00000
346 0.8671 -0.00000
347 0.8690 -0.00000
348 0.8816 -0.00000
349 0.8840 -0.00000
350 0.8893 -0.00000
351 0.8910 -0.00000
352 0.8937 -0.00000
353 0.9111 -0.00000
354 0.9507 -0.00000
355 1.1202 -0.00000
356 1.1206 -0.00000
357 1.1211 -0.00000
358 1.1943 -0.00000
359 1.2397 -0.00000
360 1.2411 -0.00000
361 1.2437 -0.00000
362 1.5191 -0.00000
363 1.5272 -0.00000
364 1.5550 -0.00000
365 2.6456 0.00000
366 2.6481 0.00000
367 2.6492 0.00000
368 2.6505 0.00000
369 2.6521 0.00000
370 2.6535 0.00000
371 2.6649 0.00000
372 2.8758 0.00000
373 2.9001 0.00000
374 2.9165 0.00000
375 2.9264 0.00000
376 2.9464 0.00000
377 2.9550 0.00000
378 2.9796 0.00000
379 3.0002 0.00000
380 3.0894 0.00000
381 3.1718 0.00000
382 3.1821 0.00000
383 3.1855 0.00000
384 3.1863 0.00000
385 3.2075 0.00000
386 3.2196 0.00000
387 3.3159 0.00000
388 3.3243 0.00000
389 3.3311 0.00000
390 3.6565 0.00000
391 3.6653 0.00000
392 3.6717 0.00000
393 3.7633 0.00000
394 4.2487 0.00000
395 4.2597 0.00000
396 4.2782 0.00000
397 4.2854 0.00000
398 4.3174 0.00000
399 4.3474 0.00000
400 4.3577 0.00000
401 4.4259 0.00000
402 4.9592 0.00000
403 4.9857 0.00000
404 5.0827 0.00000
405 5.1259 0.00000
406 5.1640 0.00000
407 5.1684 0.00000
408 5.2774 0.00000
409 5.3573 0.00000
410 5.3989 0.00000
411 5.5286 0.00000
412 5.6173 0.00000
413 5.6547 0.00000
414 5.7035 0.00000
415 5.8211 0.00000
416 5.8332 0.00000
417 5.9750 0.00000
418 6.0261 0.00000
419 6.0485 0.00000
420 6.0914 0.00000
421 6.1050 0.00000
422 6.1128 0.00000
423 6.1370 0.00000
424 6.1749 0.00000
425 6.2149 0.00000
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427 6.3886 0.00000
428 6.5016 0.00000
429 6.5404 0.00000
430 6.5792 0.00000
431 6.5891 0.00000
432 6.6141 0.00000
433 6.6495 0.00000
434 6.6699 0.00000
435 6.6902 0.00000
436 6.7300 0.00000
437 6.8538 0.00000
438 6.8927 0.00000
439 7.0006 0.00000
440 7.0735 0.00000
441 7.1180 0.00000
442 7.1449 0.00000
443 7.1674 0.00000
444 7.2033 0.00000
445 7.3280 0.00000
446 7.4014 0.00000
447 7.5564 0.00000
448 7.9165 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -25.7885 1.00000
2 -23.4019 1.00000
3 -21.1150 1.00000
4 -20.3245 1.00000
5 -12.6136 1.00000
6 -9.8036 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.70033
E6 (eV) : -19.9333
E8 (eV) : -17.7670
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65228 1353.65228 1353.65228
Ewald 388397.49823387631.64460************ -487.50646 -165.84482 25.09390
Hartree395225.01319394566.74143************ -336.27594 -122.43487 82.64425
E(xc) -2992.30222 -2992.84360 -3011.03785 -0.85976 -0.42263 -0.36327
Local ************************801317.45796 792.90449 269.58072 -125.91261
n-local 316.24125 317.26044 252.80914 0.92582 1.57983 0.76208
augment 3319.89645 3319.61869 3430.61177 1.05655 -0.11224 -0.13160
Kinetic 9859.00651 9861.04670 10192.53689 30.95589 10.80252 12.07844
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67176 -39.61645 -26.66903 0.02497 0.01956 -0.01902
-------------------------------------------------------------------------------------
Total -42.10004 -40.35993 -99.62135 1.22557 -6.83193 -5.84783
in kB -21.81022 -20.90874 -51.60954 0.63491 -3.53933 -3.02951
external pressure = -31.44 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.146E+01 -.152E+01 -.800E+03 0.145E+01 0.137E+01 0.790E+03 0.484E-02 0.514E-02 0.339E+00 0.624E-02 0.162E+00 0.929E+01
0.441E+01 -.185E+02 -.772E+03 -.400E+01 0.179E+02 0.763E+03 0.200E-01 -.175E-01 0.372E+00 -.420E+00 0.644E+00 0.892E+01
-.337E+01 0.719E+01 -.794E+03 0.311E+01 -.660E+01 0.785E+03 -.657E-02 0.179E-01 0.366E+00 0.269E+00 -.587E+00 0.858E+01
0.172E+02 0.591E+02 -.238E+04 -.164E+02 -.597E+02 0.240E+04 0.547E+00 0.784E+00 0.251E+01 -.144E+01 -.202E+00 -.203E+02
0.261E+02 0.629E+02 -.259E+04 -.242E+02 -.610E+02 0.261E+04 0.558E-01 0.292E+00 0.888E+00 -.195E+01 -.213E+01 -.169E+02
0.704E+02 0.533E+02 -.250E+04 -.683E+02 -.535E+02 0.251E+04 0.585E+00 0.662E+00 0.225E+01 -.269E+01 -.393E+00 -.164E+02
-.157E+02 0.699E+02 -.257E+04 0.151E+02 -.669E+02 0.258E+04 -.403E-01 0.146E+00 0.719E+00 0.654E+00 -.316E+01 -.183E+02
0.244E+02 -.824E+02 -.245E+04 -.224E+02 0.812E+02 0.246E+04 -.192E+00 -.715E+00 0.156E+01 -.179E+01 0.201E+01 -.162E+02
0.974E+01 -.228E+02 -.261E+04 -.967E+01 0.232E+02 0.263E+04 0.732E-01 -.271E-01 0.828E+00 -.141E+00 -.361E+00 -.151E+02
0.496E+02 -.315E+02 -.256E+04 -.490E+02 0.312E+02 0.257E+04 0.299E+00 -.211E+00 0.111E+01 -.866E+00 0.526E+00 -.143E+02
0.698E+01 0.928E+01 -.263E+04 -.695E+01 -.801E+01 0.264E+04 0.199E-01 0.898E-02 0.929E+00 -.419E-01 -.126E+01 -.149E+02
0.145E+02 0.207E+02 -.263E+04 -.140E+02 -.205E+02 0.264E+04 0.493E-01 0.126E+00 0.942E+00 -.529E+00 -.303E+00 -.146E+02
0.185E+01 0.117E+02 -.260E+04 -.314E+01 -.116E+02 0.262E+04 0.512E-01 0.258E-01 0.957E+00 0.124E+01 -.150E+00 -.152E+02
-.255E+02 0.209E+02 -.262E+04 0.237E+02 -.198E+02 0.263E+04 0.143E-01 0.797E-01 0.871E+00 0.183E+01 -.121E+01 -.158E+02
-.808E+02 0.217E+02 -.249E+04 0.784E+02 -.218E+02 0.251E+04 -.450E+00 0.162E+00 0.690E+00 0.291E+01 -.106E-01 -.186E+02
-.107E+02 -.184E+02 -.262E+04 0.106E+02 0.178E+02 0.264E+04 -.572E-01 -.767E-01 0.893E+00 0.168E+00 0.749E+00 -.146E+02
-.447E+02 -.871E+02 -.246E+04 0.442E+02 0.848E+02 0.247E+04 -.352E+00 -.375E+00 0.224E+00 0.889E+00 0.278E+01 -.168E+02
-.584E+01 -.482E+02 -.261E+04 0.586E+01 0.467E+02 0.262E+04 -.244E-01 -.948E-01 0.863E+00 0.989E-02 0.157E+01 -.148E+02
-.335E+02 -.302E+02 -.260E+04 0.317E+02 0.290E+02 0.262E+04 -.262E-01 -.367E-01 0.881E+00 0.185E+01 0.127E+01 -.153E+02
-.582E+02 0.692E+02 -.282E+03 0.621E+02 -.746E+02 0.288E+03 -.463E+01 0.593E+01 -.655E+00 0.466E+00 0.352E+00 -.642E+01
-.551E+02 -.777E+02 -.270E+03 0.610E+02 0.859E+02 0.270E+03 -.474E+01 -.702E+01 0.382E+01 0.267E+00 0.920E+00 -.444E+01
-.419E+02 0.241E+02 -.301E+03 0.517E+02 -.274E+02 0.307E+03 -.784E+01 0.274E+01 -.107E+01 -.164E+01 0.618E+00 -.479E+01
0.177E+02 -.963E+02 -.311E+03 -.168E+02 0.104E+03 0.315E+03 0.581E-02 -.830E+01 -.759E+00 -.946E+00 0.675E+00 -.331E+01
-.329E+01 -.363E+02 -.172E+04 -.364E+02 0.288E+02 0.177E+04 0.378E+02 -.186E+01 -.127E+02 0.224E+00 0.639E+01 -.349E+02
0.181E+03 0.655E+01 -.181E+04 -.210E+03 -.357E+02 0.182E+04 0.367E+02 0.262E+02 0.808E+01 -.766E+01 0.258E+01 -.220E+02
-.320E+03 0.113E+03 -.152E+04 0.343E+03 -.118E+03 0.152E+04 -.441E+02 0.887E+01 0.236E+02 0.252E+02 -.422E+01 -.255E+02
0.197E+03 -.202E+03 -.156E+04 -.214E+03 0.218E+03 0.157E+04 0.346E+02 -.347E+02 0.776E+01 -.189E+02 0.214E+02 -.144E+02
0.300E+02 0.158E+03 -.166E+04 -.352E+02 -.171E+03 0.168E+04 0.300E+01 0.132E+02 -.134E+02 -.628E+00 -.377E+01 -.487E+01
-----------------------------------------------------------------------------------------------
-.477E+02 -.307E+02 -.283E+03 0.142E-12 -.142E-12 -.377E-10 0.513E+02 0.562E+01 0.169E+02 -.354E+01 0.246E+02 0.267E+03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00390 6.36701 0.01810 0.001586 0.002397 -0.029541
9.61995 8.76672 0.01337 0.003149 0.004917 -0.038027
8.23405 6.36719 0.01521 -0.001291 0.008590 -0.054831
6.84579 8.76797 0.01994 0.002748 0.001817 -0.041556
12.38954 3.96475 0.01969 0.004256 0.004158 -0.057879
11.00597 1.56277 0.02808 0.000767 0.006132 -0.048927
9.61992 3.96446 0.01899 0.002021 -0.000357 -0.051002
2.69189 1.56666 0.02346 0.000357 0.004539 -0.045264
15.16085 8.76679 0.02406 -0.001542 0.003015 -0.045957
13.77292 6.36757 0.01438 0.003567 0.003302 -0.030456
12.38900 8.76532 0.01996 0.002927 0.006677 -0.023430
5.45943 6.36707 0.01119 -0.001637 0.006333 -0.038974
8.23231 1.56152 0.02424 0.000154 0.001951 -0.038066
6.84790 3.96327 0.01573 0.000360 0.002947 -0.046023
5.46119 1.56377 0.02793 0.000364 -0.004085 -0.043999
4.07468 3.96359 0.01895 -0.000365 0.007599 -0.051256
12.39026 7.16237 2.31717 0.004174 -0.000510 0.069414
11.00825 4.75977 2.31273 0.003445 0.007039 0.054552
9.62181 7.16583 2.31070 -0.002883 0.003762 0.056764
13.77744 4.76194 2.30974 0.002506 0.006533 0.081254
11.00655 9.56194 2.32164 0.000341 0.012465 0.068967
4.08484 2.36645 2.32938 -0.002272 0.010260 0.066367
8.23833 9.56974 2.31094 -0.000702 0.013362 0.072940
12.39962 2.36200 2.32270 0.005684 0.013178 0.077194
8.23572 4.76072 2.30409 0.001525 0.010650 0.061380
6.84643 7.16419 2.30326 0.010198 0.003523 0.061484
5.46246 4.76042 2.30481 0.003153 0.013945 0.069523
15.16110 7.16132 2.30977 0.001088 0.002611 0.067771
9.62154 2.35802 2.31659 0.003927 0.016448 0.070776
13.77508 9.56257 2.32332 0.002303 0.008208 0.067125
6.84808 2.36185 2.32138 0.002588 0.011895 0.063327
16.54979 9.56177 2.32585 0.011023 0.020183 0.055524
5.46879 3.16154 4.58553 0.027435 0.025284 0.119545
4.07289 5.55787 4.55280 0.002990 0.015811 0.090043
2.69534 3.15858 4.58452 0.009426 0.017670 0.088611
12.38884 5.55439 4.56965 0.006336 0.005519 0.056934
6.84682 0.75886 4.58623 0.010042 0.017576 0.068146
11.00549 7.96153 4.57939 0.003640 0.013786 0.053573
4.07781 0.76363 4.58414 -0.001259 0.018659 0.065835
13.77789 7.96595 4.57325 0.008605 0.007276 0.068054
9.62876 5.55841 4.55624 -0.012585 0.012960 0.053671
8.24282 3.15432 4.56149 -0.011222 0.017828 0.070914
6.85406 5.56319 4.54218 0.016222 0.011777 0.064142
11.01574 3.14688 4.56963 -0.001453 0.006204 0.037038
8.23351 7.98192 4.55149 -0.009337 -0.007849 0.053119
1.30751 0.76265 4.58490 -0.001919 0.022573 0.062080
5.46266 7.96615 4.56938 0.006077 0.012763 0.039259
9.62252 0.75805 4.58523 -0.001394 0.032576 0.051822
6.84838 3.95543 6.83582 -0.062138 -0.005463 -0.283687
5.45734 1.54741 6.89066 0.008183 0.014972 -0.150971
4.05539 3.96339 6.86693 0.012043 0.013244 -0.195190
8.23611 1.55216 6.87961 0.002583 0.019171 -0.117300
5.46505 6.37543 6.81580 0.015692 0.058668 -0.208640
15.15989 8.76128 6.88713 0.005030 0.015362 -0.169023
13.76268 6.36857 6.84563 0.005908 0.022480 -0.131574
12.38990 8.76036 6.88685 0.008692 0.021437 -0.160857
2.68611 1.55369 6.89079 0.011481 0.016147 -0.162299
12.38696 3.95672 6.87931 0.005785 0.019329 -0.174153
11.00561 1.55378 6.89059 0.002434 0.016533 -0.168467
9.64433 3.95519 6.83876 0.048153 0.008393 -0.182537
9.62250 8.76700 6.88027 -0.002057 -0.000315 -0.161303
8.25819 6.39111 6.80849 0.042629 0.129705 -0.278933
6.85158 8.76639 6.87927 0.004364 0.003214 -0.172752
11.00939 6.36232 6.87779 -0.007358 0.010689 -0.184862
8.23078 3.87761 9.28402 -0.329470 0.813124 -0.384391
8.09322 5.34706 8.80895 1.492824 2.091082 -1.228188
5.56333 4.82376 9.48741 0.382247 0.063990 -0.087693
4.67428 6.08441 9.44789 -0.047210 0.261523 -0.087134
7.60097 4.65106 9.19919 -1.664455 -2.991004 1.046206
4.64513 5.11753 9.35406 -0.388022 -0.357953 0.356925
8.73742 3.70678 11.11349 4.168361 0.057780 -2.258108
6.55408 4.96092 11.57769 -1.038408 2.495483 -0.749080
7.52237 3.90769 11.82790 -2.792413 -3.241483 4.872050
-----------------------------------------------------------------------------------
total drift: 0.043724 -0.449656 0.248299
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -458.2726630732 eV
energy without entropy= -458.3145121784 energy(sigma->0) = -458.28661277
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.377 0.216 7.230 7.823
2 0.377 0.215 7.239 7.831
3 0.376 0.216 7.233 7.825
4 0.377 0.216 7.235 7.827
5 0.377 0.216 7.243 7.837
6 0.378 0.216 7.240 7.833
7 0.377 0.216 7.235 7.828
8 0.378 0.216 7.242 7.836
9 0.377 0.216 7.238 7.831
10 0.376 0.215 7.233 7.825
11 0.377 0.216 7.232 7.824
12 0.376 0.215 7.235 7.826
13 0.377 0.216 7.235 7.828
14 0.377 0.215 7.240 7.832
15 0.377 0.217 7.236 7.830
16 0.377 0.216 7.241 7.834
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.204 7.844
19 0.366 0.273 7.204 7.843
20 0.366 0.274 7.206 7.846
21 0.365 0.273 7.204 7.842
22 0.366 0.274 7.208 7.848
23 0.366 0.273 7.203 7.842
24 0.366 0.274 7.200 7.839
25 0.366 0.274 7.204 7.845
26 0.366 0.274 7.203 7.842
27 0.366 0.274 7.207 7.847
28 0.365 0.273 7.201 7.840
29 0.366 0.274 7.198 7.837
30 0.365 0.273 7.197 7.836
31 0.366 0.274 7.205 7.845
32 0.366 0.273 7.201 7.840
33 0.366 0.275 7.120 7.761
34 0.366 0.273 7.132 7.771
35 0.365 0.274 7.111 7.750
36 0.365 0.273 7.124 7.761
37 0.364 0.272 7.126 7.762
38 0.364 0.271 7.124 7.759
39 0.365 0.273 7.122 7.759
40 0.365 0.272 7.118 7.754
41 0.367 0.274 7.130 7.771
42 0.366 0.274 7.128 7.767
43 0.366 0.274 7.130 7.771
44 0.366 0.274 7.122 7.762
45 0.366 0.273 7.128 7.767
46 0.365 0.274 7.127 7.766
47 0.366 0.274 7.121 7.760
48 0.365 0.272 7.119 7.756
49 0.360 0.219 7.110 7.689
50 0.372 0.212 7.106 7.690
51 0.362 0.210 7.103 7.675
52 0.374 0.214 7.109 7.697
53 0.371 0.216 7.124 7.711
54 0.373 0.213 7.103 7.689
55 0.375 0.215 7.108 7.698
56 0.374 0.214 7.098 7.686
57 0.373 0.213 7.099 7.685
58 0.374 0.214 7.101 7.689
59 0.374 0.214 7.100 7.687
60 0.377 0.218 7.122 7.716
61 0.375 0.216 7.102 7.693
62 0.382 0.223 7.131 7.736
63 0.373 0.214 7.102 7.690
64 0.374 0.215 7.101 7.690
65 1.147 0.624 0.345 2.116
66 1.228 0.752 0.398 2.379
67 1.182 0.662 0.358 2.202
68 1.185 0.639 0.356 2.180
69 0.147 0.642 0.000 0.789
70 0.147 0.639 0.000 0.787
71 0.157 0.711 0.000 0.868
72 0.157 0.710 0.000 0.867
73 0.528 0.946 0.129 1.604
--------------------------------------------------
tot 29.57 21.96 460.32 511.85
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 0.002 0.002
2 0.000 -0.000 0.001 0.001
3 0.000 -0.000 0.002 0.002
4 0.000 -0.000 0.003 0.003
5 0.000 -0.000 0.001 0.001
6 0.000 -0.000 0.002 0.002
7 0.000 -0.000 0.001 0.001
8 0.000 -0.000 0.002 0.002
9 0.000 -0.000 0.002 0.002
10 0.000 -0.000 0.003 0.003
11 0.000 -0.000 0.002 0.002
12 0.000 -0.000 0.002 0.003
13 0.000 -0.000 0.001 0.001
14 -0.000 -0.000 -0.001 -0.001
15 -0.000 -0.000 0.001 0.001
16 -0.000 -0.000 0.001 0.001
17 0.000 -0.000 0.004 0.004
18 -0.000 -0.000 0.001 0.001
19 -0.000 -0.000 0.002 0.002
20 -0.000 -0.000 0.002 0.002
21 -0.000 -0.000 0.002 0.002
22 -0.000 -0.000 0.003 0.003
23 -0.000 -0.000 0.003 0.003
24 -0.000 -0.000 0.003 0.003
25 -0.000 -0.000 -0.001 -0.001
26 0.000 -0.000 0.004 0.004
27 -0.000 -0.000 0.001 0.000
28 0.000 -0.000 0.004 0.004
29 -0.000 -0.000 0.001 0.001
30 -0.000 -0.000 0.002 0.001
31 -0.000 -0.000 0.000 0.000
32 0.000 -0.000 0.003 0.003
33 -0.000 -0.000 0.007 0.007
34 -0.000 -0.000 0.001 0.001
35 -0.000 -0.000 0.003 0.003
36 -0.000 -0.000 0.001 0.001
37 -0.000 -0.000 0.001 0.001
38 -0.000 -0.000 0.003 0.003
39 -0.000 -0.000 0.004 0.004
40 -0.000 -0.000 0.002 0.001
41 -0.000 -0.000 -0.000 -0.000
42 -0.000 -0.000 -0.001 -0.001
43 -0.000 -0.000 0.000 0.000
44 -0.000 -0.000 0.001 0.001
45 -0.000 -0.000 0.002 0.002
46 -0.000 -0.000 0.002 0.002
47 -0.000 -0.000 0.003 0.003
48 -0.000 -0.000 0.001 0.000
49 0.000 -0.000 0.011 0.012
50 -0.000 -0.000 0.003 0.003
51 -0.000 -0.000 0.003 0.003
52 -0.000 -0.000 0.000 0.000
53 -0.000 -0.000 0.001 0.001
54 -0.000 -0.000 0.000 -0.000
55 -0.000 -0.000 0.001 0.000
56 -0.000 -0.000 0.001 0.001
57 -0.000 -0.000 0.002 0.002
58 -0.000 -0.000 0.001 0.000
59 -0.000 -0.000 0.001 0.000
60 -0.000 -0.000 0.000 0.000
61 -0.000 -0.000 0.002 0.002
62 -0.000 -0.000 0.001 0.000
63 -0.000 -0.000 0.001 0.001
64 -0.000 -0.000 0.001 0.001
65 0.000 -0.000 0.000 -0.000
66 0.000 0.000 0.000 0.000
67 -0.000 -0.000 -0.000 -0.000
68 0.000 -0.000 -0.000 0.000
69 -0.000 0.000 0.000 0.000
70 0.000 0.000 -0.000 0.000
71 0.000 0.000 -0.000 0.000
72 0.000 0.000 -0.000 0.000
73 0.000 -0.002 0.001 -0.001
--------------------------------------------------
tot -0.00 -0.01 0.12 0.11
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 18922.703
User time (sec): 17605.325
System time (sec): 1317.378
Elapsed time (sec): 18930.218
Maximum memory used (kb): 221224.
Average memory used (kb): N/A
Minor page faults: 377161
Major page faults: 0
Voluntary context switches: 8557