iterations/neb1_max2_image01_iter27_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 2024.09.29 14:58:21
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 18 2.80
17 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 0.000- 1 2.77 2 2.77 4 2.77 12 2.77 7 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 16 2.77 6 2.77 10 2.77 1 2.77 18 2.79 20 2.80
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 4 2.77 10 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 17 2.80 21 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 0.000- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.77 12 2.78 25 2.79 27 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 8 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 5 2.77 15 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 38 2.77 21 2.77 28 2.77 30 2.77 18 2.77
20 2.77 11 2.80 1 2.80 10 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 24 2.77 29 2.77 25 2.77 44 2.77
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.079- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.77 25 2.78
18 2.78 1 2.79 2 2.80 3 2.80
20 0.995 0.496 0.080- 34 2.75 36 2.77 24 2.77 28 2.77 18 2.77 22 2.77 27 2.77 17 2.77
35 2.78 16 2.79 5 2.80 10 2.80
21 0.495 0.996 0.080- 38 2.77 19 2.77 23 2.77 30 2.77 39 2.77 17 2.77 37 2.77 31 2.77
22 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.247 0.080- 27 2.76 31 2.76 35 2.77 39 2.77 33 2.77 20 2.77 24 2.77 23 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 2.77 39 2.78 46 2.78
26 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 18 2.77 22 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 2.76 31 2.77 42 2.77 27 2.77 18 2.77 29 2.77 26 2.77
19 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 47 2.77 19 2.77 25 2.77
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 47 2.77 17 2.77 40 2.77 26 2.77 27 2.77 30 2.77
32 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 31 2.77 18 2.77 25 2.77 48 2.78
24 2.78 6 2.79 13 2.80 7 2.80
30 0.745 0.996 0.080- 40 2.76 21 2.77 37 2.77 29 2.77 17 2.77 48 2.77 31 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 27 2.77 33 2.77 25 2.77 30 2.77 21 2.77 29 2.77
37 2.78 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 46 2.77 29 2.77 28 2.77 30 2.77 23 2.77
24 2.78 6 2.80 9 2.80 4 2.80
33 0.329 0.329 0.158- 49 2.76 22 2.77 42 2.77 37 2.77 43 2.77 31 2.77 34 2.77 39 2.77
35 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 2.77 39 2.77 34 2.77 24 2.77 44 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 0.579 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 33 2.77 30 2.77 38 2.77 39 2.77 42 2.77 21 2.77 48 2.77
31 2.78 52 2.80 56 2.80 50 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 37 2.77 41 2.77 40 2.77 45 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 21 2.77 46 2.77 38 2.77 33 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 17 2.77 37 2.77 28 2.77 47 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 62 2.76 19 2.76 36 2.76 25 2.76 38 2.77 43 2.77 42 2.78
44 2.78 60 2.79 45 2.79 64 2.82
42 0.579 0.329 0.157- 29 2.75 31 2.76 48 2.77 33 2.77 37 2.77 25 2.77 44 2.77 41 2.78
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 42 2.78 47 2.78 34 2.78
45 2.78 53 2.78 62 2.79 49 2.80
44 0.829 0.328 0.157- 24 2.75 46 2.76 29 2.76 48 2.77 35 2.77 60 2.77 36 2.77 18 2.77
42 2.77 41 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 62 2.75 46 2.76 19 2.76 39 2.76 26 2.76 47 2.77 38 2.77
43 2.78 41 2.79 63 2.82 61 2.82
46 0.078 0.079 0.158- 44 2.76 45 2.76 32 2.77 24 2.77 35 2.77 39 2.77 47 2.77 48 2.77
23 2.78 63 2.80 57 2.80 59 2.80
47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.77 28 2.77 45 2.77 46 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- 44 2.77 42 2.77 47 2.77 32 2.77 40 2.77 30 2.77 46 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 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 2.82
50 0.412 0.161 0.237- 61 2.76 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 0.160 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 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.664 0.235- 47 2.75 54 2.76 63 2.76 34 2.78 68 2.78 43 2.78 49 2.79 55 2.79
51 2.79 62 2.79
54 0.911 0.912 0.237- 53 2.76 52 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 52 2.77 61 2.77 64 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 2.77 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 2.80
36 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.77 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.80
44 2.81
60 0.664 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 52 2.78 41 2.79 42 2.79 49 2.80
62 2.81
61 0.411 0.913 0.237- 62 2.74 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.82
62 0.412 0.666 0.234- 66 2.21 61 2.74 64 2.75 45 2.75 63 2.76 41 2.76 43 2.79 53 2.79
60 2.81 49 2.82
63 0.162 0.913 0.237- 62 2.76 57 2.76 53 2.76 59 2.77 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 60 2.77 56 2.77 58 2.77 61 2.77 38 2.80 36 2.81
41 2.82
65 0.538 0.410 0.319- 69 1.00 66 1.55
66 0.453 0.561 0.302- 69 1.03 65 1.55 62 2.21 49 2.72
67 0.251 0.505 0.327- 70 0.99 68 1.55
68 0.104 0.635 0.326- 70 0.98 67 1.55 53 2.78
69 0.438 0.482 0.314- 65 1.00 66 1.03
70 0.152 0.534 0.322- 68 0.98 67 0.99
71 0.596 0.381 0.384-
72 0.338 0.511 0.398-
73 0.479 0.405 0.411-
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)
0.660967480 0.663073260 0.000595480
0.411138820 0.913028070 0.000467730
0.411066220 0.663115020 0.000447410
0.160863990 0.913143000 0.000663500
0.911066940 0.412874640 0.000630210
0.911313370 0.162709360 0.000943630
0.661225910 0.412843410 0.000590580
0.161165690 0.163158630 0.000786430
0.910957720 0.913027010 0.000827590
0.910691320 0.663156970 0.000488230
0.661007790 0.912867530 0.000713770
0.160865270 0.663093510 0.000370930
0.661198960 0.162625290 0.000818600
0.411220230 0.412769010 0.000499250
0.411145700 0.162819730 0.000943340
0.161089750 0.412827910 0.000591370
0.744592320 0.745922110 0.079750320
0.745009080 0.495715210 0.079537140
0.494648140 0.746312050 0.079485680
0.994727950 0.495942470 0.079501380
0.494762000 0.995916140 0.079912430
0.245112620 0.246501130 0.080130780
0.244649320 0.996690260 0.079536460
0.995328900 0.246033380 0.079942130
0.494807400 0.495869410 0.079271550
0.244496650 0.746087790 0.079291360
0.244758100 0.495851760 0.079328980
0.994567730 0.745816300 0.079519000
0.744937670 0.245647030 0.079733870
0.744513000 0.995918760 0.079966610
0.494648320 0.246040220 0.079871990
0.994821460 0.995804020 0.080058030
0.328740370 0.329341440 0.157891850
0.077945610 0.578838260 0.156747500
0.078638480 0.328996150 0.157794220
0.828172500 0.578501870 0.157232050
0.578064110 0.079095480 0.157842820
0.578019340 0.829272120 0.157561840
0.327998810 0.079533230 0.157742010
0.827897560 0.829602720 0.157415070
0.578874150 0.578943350 0.156772830
0.578867090 0.328632040 0.157034380
0.328558520 0.579211800 0.156376660
0.829488600 0.327883720 0.157233250
0.327071960 0.831085370 0.156654010
0.078144680 0.079398610 0.157760870
0.077943910 0.829512890 0.157275540
0.828312800 0.079023070 0.157795360
0.411614160 0.412010370 0.235422860
0.411690440 0.161234790 0.237092430
0.159663010 0.412755680 0.236296940
0.662016230 0.161744070 0.236799580
0.160842100 0.664000980 0.234581740
0.911133180 0.912454370 0.236991770
0.909708860 0.663226720 0.235611700
0.661264810 0.912473740 0.236962060
0.161400890 0.161801290 0.237056220
0.911143460 0.412130080 0.236650820
0.911670940 0.161885400 0.237041000
0.663962560 0.411868580 0.235294810
0.411364650 0.912881420 0.236692450
0.411908180 0.666012560 0.234119540
0.161531080 0.912842840 0.236685710
0.661580030 0.662557400 0.236567470
0.537620360 0.409591030 0.319411640
0.452817620 0.561267900 0.301794640
0.250787520 0.504828760 0.327016130
0.104098040 0.635402010 0.325859580
0.438096340 0.482372750 0.314407840
0.151632210 0.533701370 0.321916680
0.595913640 0.381097270 0.384320670
0.338088500 0.511217140 0.397579080
0.478510960 0.404888420 0.411262020
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)
0.66096748 0.66307326 0.00059548
0.41113882 0.91302807 0.00046773
0.41106622 0.66311502 0.00044741
0.16086399 0.91314300 0.00066350
0.91106694 0.41287464 0.00063021
0.91131337 0.16270936 0.00094363
0.66122591 0.41284341 0.00059058
0.16116569 0.16315863 0.00078643
0.91095772 0.91302701 0.00082759
0.91069132 0.66315697 0.00048823
0.66100779 0.91286753 0.00071377
0.16086527 0.66309351 0.00037093
0.66119896 0.16262529 0.00081860
0.41122023 0.41276901 0.00049925
0.41114570 0.16281973 0.00094334
0.16108975 0.41282791 0.00059137
0.74459232 0.74592211 0.07975032
0.74500908 0.49571521 0.07953714
0.49464814 0.74631205 0.07948568
0.99472795 0.49594247 0.07950138
0.49476200 0.99591614 0.07991243
0.24511262 0.24650113 0.08013078
0.24464932 0.99669026 0.07953646
0.99532890 0.24603338 0.07994213
0.49480740 0.49586941 0.07927155
0.24449665 0.74608779 0.07929136
0.24475810 0.49585176 0.07932898
0.99456773 0.74581630 0.07951900
0.74493767 0.24564703 0.07973387
0.74451300 0.99591876 0.07996661
0.49464832 0.24604022 0.07987199
0.99482146 0.99580402 0.08005803
0.32874037 0.32934144 0.15789185
0.07794561 0.57883826 0.15674750
0.07863848 0.32899615 0.15779422
0.82817250 0.57850187 0.15723205
0.57806411 0.07909548 0.15784282
0.57801934 0.82927212 0.15756184
0.32799881 0.07953323 0.15774201
0.82789756 0.82960272 0.15741507
0.57887415 0.57894335 0.15677283
0.57886709 0.32863204 0.15703438
0.32855852 0.57921180 0.15637666
0.82948860 0.32788372 0.15723325
0.32707196 0.83108537 0.15665401
0.07814468 0.07939861 0.15776087
0.07794391 0.82951289 0.15727554
0.82831280 0.07902307 0.15779536
0.41161416 0.41201037 0.23542286
0.41169044 0.16123479 0.23709243
0.15966301 0.41275568 0.23629694
0.66201623 0.16174407 0.23679958
0.16084210 0.66400098 0.23458174
0.91113318 0.91245437 0.23699177
0.90970886 0.66322672 0.23561170
0.66126481 0.91247374 0.23696206
0.16140089 0.16180129 0.23705622
0.91114346 0.41213008 0.23665082
0.91167094 0.16188540 0.23704100
0.66396256 0.41186858 0.23529481
0.41136465 0.91288142 0.23669245
0.41190818 0.66601256 0.23411954
0.16153108 0.91284284 0.23668571
0.66158003 0.66255740 0.23656747
0.53762036 0.40959103 0.31941164
0.45281762 0.56126790 0.30179464
0.25078752 0.50482876 0.32701613
0.10409804 0.63540201 0.32585958
0.43809634 0.48237275 0.31440784
0.15163221 0.53370137 0.32191668
0.59591364 0.38109727 0.38432067
0.33808850 0.51121714 0.39757908
0.47851096 0.40488842 0.41126202
position of ions in cartesian coordinates (Angst):
11.00379282 6.36652211 0.01730013
9.61957948 8.76647234 0.01358868
8.23339424 6.36692307 0.01299834
6.84544478 8.76757584 0.01927628
12.38965695 3.96423093 0.01830912
11.00561055 1.56225986 0.02741473
9.61952152 3.96393107 0.01715777
2.69128935 1.56657354 0.02284769
15.16101536 8.76646216 0.02404349
13.77291990 6.36732585 0.01418426
12.38896161 8.76493091 0.02073674
5.45932230 6.36671654 0.01077641
8.23215126 1.56145266 0.02378230
6.84732132 3.96321672 0.01450442
5.46091385 1.56331958 0.02740630
4.07447641 3.96378225 0.01718072
12.39020140 7.16199837 2.31693913
11.00781270 4.75962768 2.31074573
9.62125708 7.16574239 2.30925069
13.77768044 4.76180973 2.30970682
11.00618706 9.56232517 2.32164881
4.08400543 2.36678960 2.32799241
8.23750429 9.56975791 2.31072598
12.39898474 2.36229848 2.32251167
8.23470670 4.76110824 2.30302970
6.84660956 7.16358915 2.30360523
5.46233748 4.76093877 2.30469818
15.16106701 7.16098243 2.31021872
9.62078070 2.35858892 2.31646121
13.77516574 9.56235033 2.32322287
6.84802754 2.36236415 2.32047393
16.54967435 9.56124864 2.32587884
5.47039892 3.16218386 4.58713902
4.07293568 5.55773668 4.55389289
2.69563038 3.15886854 4.58430263
12.38876081 5.55450682 4.56797024
6.84740029 0.75943814 4.58571458
11.00547012 7.96228653 4.57755143
4.07737817 0.76364121 4.58278581
13.77767741 7.96546080 4.57328741
9.62726246 5.55874571 4.55462879
8.23959612 3.15537253 4.56222745
6.85352644 5.56132324 4.54311910
11.01406326 3.14818751 4.56800510
8.23329347 7.97969651 4.55117678
1.30652436 0.76234865 4.58333374
5.46251894 7.96459829 4.56923373
9.62148089 0.75874289 4.58433575
6.84748330 3.95593261 6.83960184
5.45816729 1.54810172 6.88810687
4.05825789 3.96308873 6.86499597
8.23632725 1.55299159 6.87959887
5.46409593 6.37542965 6.81516527
15.15978626 8.76096394 6.88518246
13.76241412 6.36799556 6.84508810
12.38962821 8.76114992 6.88431931
2.68637265 1.55354099 6.88705489
12.38637789 3.95708201 6.87527704
11.00500731 1.55434858 6.88661271
9.64445856 3.95457120 6.83588168
9.62127029 8.76506427 6.87648649
8.25879134 6.39474390 6.80173725
6.85117682 8.76469385 6.87629068
11.00772446 6.36156906 6.87285552
8.23108985 3.93270322 9.27967845
8.13170346 5.38903423 8.76786211
5.57894860 4.84713177 9.50060722
4.67644331 6.10083559 9.46700665
7.53113885 4.63151957 9.13430599
4.63967752 5.12435318 9.35245590
8.71942785 3.65911935 11.16544231
6.58225942 4.90847003 11.55063109
7.54968121 3.88755094 11.94815350
--------------------------------------------------------------------------------------------------------
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 4614 (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) : 0.4223553E+04 (-0.2538257E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14410.486501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004062 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634375
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -403212.18738982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.61507328
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00104680
eigenvalues EBANDS = 2468.40876889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.55338125 eV
energy without entropy = 4223.55233445 energy(sigma->0) = 4223.55303232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4328190E+04 (-0.3924212E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14410.486501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004062 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634375
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -403212.18738982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.61507328
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00237032
eigenvalues EBANDS = -1859.78256776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.63663188 eV
energy without entropy = -104.63900220 energy(sigma->0) = -104.63742198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3224946E+03 (-0.3013002E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14410.486501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004062 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634375
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -403212.18738982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.61507328
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01069749
eigenvalues EBANDS = -2182.28548543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.13122237 eV
energy without entropy = -427.14191987 energy(sigma->0) = -427.13478820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10664
total energy-change (2. order) :-0.8462872E+01 (-0.8363696E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14410.486501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004062 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634375
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -403212.18738982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.61507328
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01203197
eigenvalues EBANDS = -2190.74969239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.59409485 eV
energy without entropy = -435.60612682 energy(sigma->0) = -435.59810551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11216
total energy-change (2. order) :-0.3046602E+00 (-0.3038449E+00)
number of electron 674.0000009 magnetization 69.8750554
augmentation part 188.3270222 magnetization 53.5931261
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14410.486501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99840E+01 rms(broyden)= 0.99836E+01
rms(prec ) = 0.10060E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634375
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -403212.18738982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.61507328
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01205977
eigenvalues EBANDS = -2191.05438042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.89875509 eV
energy without entropy = -435.91081485 energy(sigma->0) = -435.90277501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9706
total energy-change (2. order) : 0.4657603E+02 (-0.1111862E+02)
number of electron 674.0000009 magnetization 67.1943454
augmentation part 199.3487413 magnetization 50.4546234
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.820718 electrons x Angstroem
Tr[quadrupol] -14397.389617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019705 eV
added-field ion interaction 9.358547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73444E+01 rms(broyden)= 0.73437E+01
rms(prec ) = 0.78835E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8975
0.8975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.99112258
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402374.65532134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94238884
PAW double counting = 52099.16418022 -50391.12903246
entropy T*S EENTRO = 0.01126235
eigenvalues EBANDS = -2905.85493548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.32272064 eV
energy without entropy = -389.33398299 energy(sigma->0) = -389.32647475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11327
total energy-change (2. order) :-0.4209653E+03 (-0.4504571E+02)
number of electron 674.0000008 magnetization 65.6784215
augmentation part 181.1474538 magnetization 46.9710538
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -6.543900 electrons x Angstroem
Tr[quadrupol] -14403.941378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.252770 eV
added-field ion interaction -347.961696 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14978E+02 rms(broyden)= 0.14977E+02
rms(prec ) = 0.20301E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6003
1.0542 0.1464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.43781541
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -403184.91113839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.28878732
PAW double counting = 55984.61997452 -54308.87981776
entropy T*S EENTRO = -0.00072898
eigenvalues EBANDS = -2118.05055114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -810.28804437 eV
energy without entropy = -810.28731539 energy(sigma->0) = -810.28780138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10025
total energy-change (2. order) : 0.3119614E+03 (-0.1175278E+02)
number of electron 674.0000009 magnetization 62.8098692
augmentation part 195.8232499 magnetization 50.6980378
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.427439 electrons x Angstroem
Tr[quadrupol] -14411.993211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.172383 eV
added-field ion interaction 107.347695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91622E+01 rms(broyden)= 0.91619E+01
rms(prec ) = 0.10308E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6251
1.3935 0.3236 0.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1460.82759338
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402904.57042867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.14764985
PAW double counting = 57926.10814267 -56274.82675816
entropy T*S EENTRO = -0.01176914
eigenvalues EBANDS = -2518.20870044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.32665587 eV
energy without entropy = -498.31488673 energy(sigma->0) = -498.32273282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10166
total energy-change (2. order) : 0.8029509E+02 (-0.6675735E+01)
number of electron 674.0000009 magnetization 60.2691505
augmentation part 200.6345386 magnetization 49.3140365
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.228570 electrons x Angstroem
Tr[quadrupol] -14388.904593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001528 eV
added-field ion interaction -8.062086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57259E+01 rms(broyden)= 0.57258E+01
rms(prec ) = 0.76020E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7108
1.6929 0.6549 0.3755 0.1199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.58866699
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402269.03451882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.72401733
PAW double counting = 60773.56818112 -59152.79828309
entropy T*S EENTRO = -0.02206087
eigenvalues EBANDS = -2932.26518087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.03156356 eV
energy without entropy = -418.00950269 energy(sigma->0) = -418.02420993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10332
total energy-change (2. order) : 0.1675618E+02 (-0.4253473E+01)
number of electron 674.0000009 magnetization 58.5059725
augmentation part 199.2784268 magnetization 43.6280615
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.829657 electrons x Angstroem
Tr[quadrupol] -14419.838598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.234242 eV
added-field ion interaction -99.807015 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47326E+01 rms(broyden)= 0.47322E+01
rms(prec ) = 0.69019E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6843
1.8214 0.5710 0.5710 0.3342 0.1241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1253.61102390
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -403031.47323746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.68732554
PAW double counting = 61293.53790299 -59665.42835988
entropy T*S EENTRO = 0.00553016
eigenvalues EBANDS = -2070.42318802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.27538811 eV
energy without entropy = -401.28091827 energy(sigma->0) = -401.27723149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10322
total energy-change (2. order) : 0.1711087E+02 (-0.2453351E+01)
number of electron 674.0000009 magnetization 56.9508086
augmentation part 199.3852937 magnetization 39.8924237
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -1.242926 electrons x Angstroem
Tr[quadrupol] -14433.169955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.045195 eV
added-field ion interaction -58.673821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42488E+01 rms(broyden)= 0.42485E+01
rms(prec ) = 0.52367E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6652
2.0920 0.6745 0.4373 0.4373 0.1252 0.2251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.93326528
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -403270.09715504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.00114427
PAW double counting = 61816.38183031 -60189.90233759
entropy T*S EENTRO = -0.02619575
eigenvalues EBANDS = -1857.66268207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16451593 eV
energy without entropy = -384.13832019 energy(sigma->0) = -384.15578402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10001
total energy-change (2. order) : 0.1095066E+02 (-0.7980654E+00)
number of electron 674.0000010 magnetization 55.8021763
augmentation part 200.5468082 magnetization 39.2450222
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.414803 electrons x Angstroem
Tr[quadrupol] -14425.289367
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005034 eV
added-field ion interaction -19.581294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28497E+01 rms(broyden)= 0.28491E+01
rms(prec ) = 0.36209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6373
2.0887 0.5456 0.5456 0.4442 0.4442 0.1246 0.2684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.06595340
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -403063.11640707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20701374
PAW double counting = 62451.27512264 -60833.11796592
entropy T*S EENTRO = 0.00399592
eigenvalues EBANDS = -2082.73918328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.21385593 eV
energy without entropy = -373.21785184 energy(sigma->0) = -373.21518790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10178
total energy-change (2. order) :-0.4476078E+00 (-0.3619335E+00)
number of electron 674.0000010 magnetization 55.1064487
augmentation part 200.8968979 magnetization 39.3195866
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.028866 electrons x Angstroem
Tr[quadrupol] -14418.852758
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 1.362641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22060E+01 rms(broyden)= 0.22059E+01
rms(prec ) = 0.27701E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6023
2.0879 0.5070 0.5070 0.4890 0.4890 0.1248 0.3821 0.2316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.01489827
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402912.72073442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.87498108
PAW double counting = 62390.32302355 -60772.67906986
entropy T*S EENTRO = -0.00312380
eigenvalues EBANDS = -2251.67905320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.66146372 eV
energy without entropy = -373.65833992 energy(sigma->0) = -373.66042246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10135
total energy-change (2. order) : 0.9950657E+00 (-0.1348512E+00)
number of electron 674.0000010 magnetization 53.5973247
augmentation part 200.9691925 magnetization 37.8914797
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.136033 electrons x Angstroem
Tr[quadrupol] -14415.386348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000541 eV
added-field ion interaction 6.421602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14626E+01 rms(broyden)= 0.14625E+01
rms(prec ) = 0.17030E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6249
2.0896 0.7446 0.7446 0.5049 0.5049 0.4615 0.1247 0.2505 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.07334237
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402842.24177691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.66679077
PAW double counting = 62367.02309262 -60749.35317689
entropy T*S EENTRO = -0.01498595
eigenvalues EBANDS = -2325.02729871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.66639805 eV
energy without entropy = -372.65141210 energy(sigma->0) = -372.66140273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10432
total energy-change (2. order) :-0.4077041E+01 (-0.1371822E+00)
number of electron 674.0000009 magnetization 51.7011776
augmentation part 201.1245166 magnetization 36.1297810
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.343190 electrons x Angstroem
Tr[quadrupol] -14409.454617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003446 eV
added-field ion interaction 12.104903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11861E+01 rms(broyden)= 0.11860E+01
rms(prec ) = 0.12457E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6364
2.0690 0.9690 0.9690 0.5388 0.5388 0.1247 0.3577 0.3332 0.2537 0.2101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.75373892
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402724.84792919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.08007159
PAW double counting = 62359.41445050 -60741.79341003
entropy T*S EENTRO = -0.00741681
eigenvalues EBANDS = -2448.55055906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.74343944 eV
energy without entropy = -376.73602263 energy(sigma->0) = -376.74096717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10424
total energy-change (2. order) :-0.5036197E+01 (-0.1181706E+00)
number of electron 674.0000009 magnetization 48.6403572
augmentation part 201.1374098 magnetization 33.2628722
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.540711 electrons x Angstroem
Tr[quadrupol] -14406.387837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008553 eV
added-field ion interaction 30.364750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11992E+01 rms(broyden)= 0.11991E+01
rms(prec ) = 0.13934E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6648
1.9450 1.2094 1.2094 0.6201 0.6201 0.4062 0.4062 0.1247 0.3198 0.2593
0.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.00847791
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402661.68442238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.98518712
PAW double counting = 62328.59099177 -60709.95336957
entropy T*S EENTRO = -0.00794535
eigenvalues EBANDS = -2532.92617021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.77963605 eV
energy without entropy = -381.77169070 energy(sigma->0) = -381.77698760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11434
total energy-change (2. order) :-0.6404961E+01 (-0.2404085E+00)
number of electron 674.0000009 magnetization 46.3729496
augmentation part 200.7218164 magnetization 31.9027132
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.698578 electrons x Angstroem
Tr[quadrupol] -14406.097017
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014277 eV
added-field ion interaction 47.567244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10288E+01 rms(broyden)= 0.10288E+01
rms(prec ) = 0.11269E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6741
1.8423 1.8423 0.6467 0.6467 0.8345 0.7033 0.3798 0.3798 0.1247 0.2604
0.2383 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.20524890
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402666.51900673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.32145061
PAW double counting = 62259.13821879 -60637.78780783
entropy T*S EENTRO = -0.00108801
eigenvalues EBANDS = -2550.74922695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.18459656 eV
energy without entropy = -388.18350855 energy(sigma->0) = -388.18423389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10620
total energy-change (2. order) :-0.3057372E+01 (-0.9516552E-01)
number of electron 674.0000009 magnetization 44.6948585
augmentation part 200.5540716 magnetization 30.6112673
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.797400 electrons x Angstroem
Tr[quadrupol] -14405.936281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018602 eV
added-field ion interaction 54.296172 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69482E+00 rms(broyden)= 0.69480E+00
rms(prec ) = 0.72895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6779
1.9711 1.9711 0.7953 0.7953 0.6499 0.6499 0.4195 0.4195 0.1247 0.3285
0.2488 0.2488 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.92985225
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402671.98941931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.26201541
PAW double counting = 62236.89934548 -60614.52785187
entropy T*S EENTRO = -0.00789280
eigenvalues EBANDS = -2554.01563199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.24196817 eV
energy without entropy = -391.23407537 energy(sigma->0) = -391.23933724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10276
total energy-change (2. order) :-0.2646513E+01 (-0.3465850E-01)
number of electron 674.0000009 magnetization 42.3162485
augmentation part 200.5444304 magnetization 28.7119067
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.803617 electrons x Angstroem
Tr[quadrupol] -14405.410964
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018893 eV
added-field ion interaction 54.719474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67976E+00 rms(broyden)= 0.67976E+00
rms(prec ) = 0.74719E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6877
2.0963 2.0963 0.7040 0.7040 0.6969 0.6969 0.6188 0.4486 0.4486 0.1247
0.3152 0.2578 0.2303 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.35286302
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402664.87065109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.17321935
PAW double counting = 62246.94562495 -60624.77810708
entropy T*S EENTRO = -0.01161111
eigenvalues EBANDS = -2561.90743346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.88848076 eV
energy without entropy = -393.87686965 energy(sigma->0) = -393.88461039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11241
total energy-change (2. order) :-0.2937942E+01 (-0.6155689E-01)
number of electron 674.0000009 magnetization 38.6442639
augmentation part 200.5174228 magnetization 25.8743874
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.771056 electrons x Angstroem
Tr[quadrupol] -14405.327011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017393 eV
added-field ion interaction 52.502329 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70637E+00 rms(broyden)= 0.70637E+00
rms(prec ) = 0.80530E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7229
2.2920 2.2920 1.0240 1.0240 0.7304 0.6228 0.6228 0.4108 0.4108 0.3664
0.1247 0.1895 0.2646 0.2461 0.2231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.13721779
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402668.41374861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.01824485
PAW double counting = 62238.42672853 -60616.31843346
entropy T*S EENTRO = -0.01305579
eigenvalues EBANDS = -2556.87099122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.82642326 eV
energy without entropy = -396.81336747 energy(sigma->0) = -396.82207133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12174
total energy-change (2. order) :-0.3500553E+01 (-0.1179473E+00)
number of electron 674.0000009 magnetization 33.8300970
augmentation part 200.4469976 magnetization 22.3118537
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.693521 electrons x Angstroem
Tr[quadrupol] -14405.943633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014071 eV
added-field ion interaction 43.084501 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62592E+00 rms(broyden)= 0.62591E+00
rms(prec ) = 0.70639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7675
2.6857 2.5311 1.2138 1.2138 0.6269 0.6269 0.6218 0.6218 0.4037 0.4037
0.1247 0.3184 0.2526 0.2412 0.1898 0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.72271161
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402692.73112840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.46629452
PAW double counting = 62188.11665552 -60565.59719274
entropy T*S EENTRO = -0.01807856
eigenvalues EBANDS = -2524.49385313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.32697653 eV
energy without entropy = -400.30889797 energy(sigma->0) = -400.32095034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12675
total energy-change (2. order) :-0.3961847E+01 (-0.1683767E+00)
number of electron 674.0000009 magnetization 28.1932278
augmentation part 200.2530590 magnetization 18.2906932
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.509471 electrons x Angstroem
Tr[quadrupol] -14407.744519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007593 eV
added-field ion interaction 27.090331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48514E+00 rms(broyden)= 0.48512E+00
rms(prec ) = 0.52826E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8655
4.4681 2.2883 1.3532 1.3532 0.6359 0.6359 0.7183 0.7183 0.4163 0.4163
0.4030 0.1247 0.3024 0.2565 0.2356 0.1900 0.1974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.73501951
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402742.76325911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.51081886
PAW double counting = 62092.91933925 -60469.51444711
entropy T*S EENTRO = -0.01414388
eigenvalues EBANDS = -2460.36976600
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.28882384 eV
energy without entropy = -404.27467996 energy(sigma->0) = -404.28410921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12980
total energy-change (2. order) :-0.4315890E+01 (-0.1921596E+00)
number of electron 674.0000009 magnetization 25.5439836
augmentation part 200.0278711 magnetization 17.8780025
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.170365 electrons x Angstroem
Tr[quadrupol] -14410.409229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000849 eV
added-field ion interaction 7.533997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60849E+00 rms(broyden)= 0.60847E+00
rms(prec ) = 0.70897E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8708
5.0084 2.3415 1.4021 1.4021 0.6418 0.6418 0.6995 0.6995 0.4705 0.4136
0.4136 0.1247 0.3032 0.2620 0.2306 0.2306 0.1897 0.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.18542968
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402805.62971193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.19847286
PAW double counting = 61985.40848233 -60361.45985532
entropy T*S EENTRO = -0.02391185
eigenvalues EBANDS = -2379.49123378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.60471336 eV
energy without entropy = -408.58080152 energy(sigma->0) = -408.59674275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11567
total energy-change (2. order) :-0.1179626E+01 (-0.4426729E-01)
number of electron 674.0000009 magnetization 24.5806887
augmentation part 199.9366475 magnetization 18.1213870
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.007826 electrons x Angstroem
Tr[quadrupol] -14412.274496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.649624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58396E+00 rms(broyden)= 0.58395E+00
rms(prec ) = 0.68362E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8261
5.0145 2.3440 1.4035 1.4035 0.6420 0.6420 0.6981 0.6981 0.4711 0.4136
0.4136 0.1247 0.3030 0.2622 0.2299 0.2299 0.1896 0.1991 0.0139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.30190340
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402842.27080896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.28930464
PAW double counting = 61923.14650231 -60298.98713668
entropy T*S EENTRO = -0.02375677
eigenvalues EBANDS = -2336.44796161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.78433902 eV
energy without entropy = -409.76058224 energy(sigma->0) = -409.77642009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10632
total energy-change (2. order) :-0.4385824E+00 (-0.8178027E-02)
number of electron 674.0000009 magnetization 24.7082556
augmentation part 199.9110456 magnetization 18.7257251
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.100132 electrons x Angstroem
Tr[quadrupol] -14413.051764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000293 eV
added-field ion interaction -5.921897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58955E+00 rms(broyden)= 0.58955E+00
rms(prec ) = 0.69827E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8199
4.9888 2.3174 1.3854 1.3854 0.7176 0.7176 0.6401 0.6401 0.5082 0.5038
0.4129 0.4129 0.1247 0.3080 0.2799 0.2467 0.2411 0.2001 0.1895 0.1778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.73009067
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402857.56377021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.95481037
PAW double counting = 61897.84192282 -60273.61451030
entropy T*S EENTRO = -0.02309854
eigenvalues EBANDS = -2314.75598092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.22292146 eV
energy without entropy = -410.19982292 energy(sigma->0) = -410.21522195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10806
total energy-change (2. order) : 0.1746593E+00 (-0.9927560E-03)
number of electron 674.0000009 magnetization 25.3634542
augmentation part 199.9126080 magnetization 19.3083092
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.056164 electrons x Angstroem
Tr[quadrupol] -14412.830470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000092 eV
added-field ion interaction -4.997319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56982E+00 rms(broyden)= 0.56982E+00
rms(prec ) = 0.66625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8224
4.9778 2.2850 1.1127 1.3581 1.3581 0.7681 0.7681 0.6354 0.6354 0.4905
0.4212 0.4212 0.1247 0.3235 0.2780 0.2445 0.2445 0.1894 0.2142 0.2142
0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.65486971
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402855.58359570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.10030080
PAW double counting = 61900.96478703 -60276.74554266
entropy T*S EENTRO = -0.02392945
eigenvalues EBANDS = -2317.62276651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.04826212 eV
energy without entropy = -410.02433268 energy(sigma->0) = -410.04028564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10795
total energy-change (2. order) : 0.8727307E-01 (-0.1973842E-02)
number of electron 674.0000009 magnetization 25.3660717
augmentation part 199.9426488 magnetization 19.0734497
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.022278 electrons x Angstroem
Tr[quadrupol] -14411.958572
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -2.314597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71107E+00 rms(broyden)= 0.71107E+00
rms(prec ) = 0.88543E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8171
4.9892 2.3045 1.5176 1.3646 1.3646 0.7555 0.7555 0.6369 0.6369 0.5209
0.4152 0.4152 0.1247 0.2893 0.2893 0.3012 0.2700 0.2358 0.2358 0.1897
0.1984 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.33767016
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402838.81769622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.27639295
PAW double counting = 61911.40582869 -60287.28435018
entropy T*S EENTRO = -0.02142870
eigenvalues EBANDS = -2337.06502040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.96098905 eV
energy without entropy = -409.93956035 energy(sigma->0) = -409.95384615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10263
total energy-change (2. order) : 0.5911305E+00 (-0.2008160E-03)
number of electron 674.0000009 magnetization 25.3715779
augmentation part 199.9421126 magnetization 19.0646948
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 -0.005025 electrons x Angstroem
Tr[quadrupol] -14411.907756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.567021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69753E+00 rms(broyden)= 0.69753E+00
rms(prec ) = 0.86478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8189
5.2008 2.2785 1.8024 1.3620 1.3620 0.7873 0.7873 0.6266 0.6266 0.4946
0.4946 0.4297 0.4015 0.4015 0.1247 0.3017 0.2671 0.2387 0.2387 0.1980
0.1899 0.1822 0.0371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.08525924
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402838.77181845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.84963782
PAW double counting = 61911.39796110 -60287.27444769
entropy T*S EENTRO = -0.02170730
eigenvalues EBANDS = -2338.84235796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.36985859 eV
energy without entropy = -409.34815129 energy(sigma->0) = -409.36262282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16064
total energy-change (2. order) :-0.1007183E+01 (-0.1228685E-01)
number of electron 674.0000009 magnetization 25.3301497
augmentation part 199.9887393 magnetization 19.5324334
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.205657 electrons x Angstroem
Tr[quadrupol] -14410.500079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001237 eV
added-field ion interaction -15.230687 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14378E+01 rms(broyden)= 0.14378E+01
rms(prec ) = 0.19432E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8031
5.1464 2.0713 2.3246 1.3771 1.3771 0.7807 0.7807 0.6240 0.6240 0.4911
0.4911 0.4510 0.4061 0.4061 0.1247 0.2986 0.2720 0.2392 0.2392 0.1898
0.1986 0.1737 0.1393 0.0475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.42035728
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402820.51705897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.24507768
PAW double counting = 61904.86574593 -60281.06125441
entropy T*S EENTRO = -0.02333690
eigenvalues EBANDS = -2343.51418720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.37704195 eV
energy without entropy = -410.35370504 energy(sigma->0) = -410.36926298
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11316
total energy-change (2. order) : 0.2430763E+01 (-0.8354785E-03)
number of electron 674.0000009 magnetization 25.0593507
augmentation part 199.9902611 magnetization 19.2600618
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.222736 electrons x Angstroem
Tr[quadrupol] -14410.833684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001451 eV
added-field ion interaction -11.843617 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14397E+01 rms(broyden)= 0.14397E+01
rms(prec ) = 0.19472E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7756
5.2281 2.3227 1.7171 1.3833 1.3833 0.7782 0.7782 0.6218 0.6218 0.5079
0.5079 0.4687 0.4056 0.4056 0.2501 0.1247 0.2882 0.2882 0.2396 0.2396
0.2045 0.1895 0.1959 0.1959 0.0446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.80721308
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402820.75261737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.68045652
PAW double counting = 61905.14106085 -60281.34363702
entropy T*S EENTRO = -0.02359066
eigenvalues EBANDS = -2346.66277923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.94627918 eV
energy without entropy = -407.92268852 energy(sigma->0) = -407.93841563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10907
total energy-change (2. order) : 0.5357583E+00 (-0.3640266E-03)
number of electron 674.0000009 magnetization 24.0506011
augmentation part 199.9741982 magnetization 18.3172191
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.229674 electrons x Angstroem
Tr[quadrupol] -14411.231846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001543 eV
added-field ion interaction -10.156785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13222E+01 rms(broyden)= 0.13222E+01
rms(prec ) = 0.17780E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7630
5.3343 2.3241 1.4262 1.3851 1.3851 0.6084 0.7664 0.7664 0.6200 0.6200
0.5440 0.5440 0.4694 0.4085 0.4085 0.1247 0.2931 0.2877 0.2404 0.2404
0.2148 0.2148 0.2004 0.1896 0.1771 0.0444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.49395360
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402828.61767237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.96143783
PAW double counting = 61902.55508060 -60278.71276854
entropy T*S EENTRO = -0.02166990
eigenvalues EBANDS = -2340.27649673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.41052087 eV
energy without entropy = -407.38885097 energy(sigma->0) = -407.40329757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14479
total energy-change (2. order) : 0.1947144E+00 (-0.2741802E-02)
number of electron 674.0000009 magnetization 20.2301097
augmentation part 199.9697394 magnetization 14.7114784
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.219851 electrons x Angstroem
Tr[quadrupol] -14412.029198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001414 eV
added-field ion interaction -8.410492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11723E+01 rms(broyden)= 0.11723E+01
rms(prec ) = 0.15576E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8490
6.3639 2.2750 1.5673 1.5673 1.3449 1.3449 0.7886 0.7886 0.7345 0.7345
0.6456 0.6456 0.4731 0.4268 0.4268 0.3926 0.3926 0.1247 0.2837 0.2837
0.2388 0.2388 0.2213 0.1986 0.1900 0.1867 0.0445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.24037520
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402839.48400103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.86804668
PAW double counting = 61891.70937717 -60267.88586973
entropy T*S EENTRO = -0.01478323
eigenvalues EBANDS = -2330.85656622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.21580650 eV
energy without entropy = -407.20102327 energy(sigma->0) = -407.21087876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17481
total energy-change (2. order) :-0.3182534E+00 (-0.2759289E-01)
number of electron 674.0000009 magnetization 14.1923308
augmentation part 199.9854857 magnetization 9.6197070
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.242464 electrons x Angstroem
Tr[quadrupol] -14414.213854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001720 eV
added-field ion interaction -8.552124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10353E+01 rms(broyden)= 0.10353E+01
rms(prec ) = 0.13096E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9242
8.4299 2.1984 1.7781 1.7781 1.2868 1.2868 0.9619 0.9619 0.7210 0.7210
0.6420 0.6420 0.5238 0.4547 0.4547 0.4126 0.4126 0.1247 0.2843 0.2843
0.2384 0.2384 0.2118 0.2118 0.1982 0.1900 0.1851 0.0445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.09843726
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402866.03627330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.37296274
PAW double counting = 61852.56983744 -60228.94917289
entropy T*S EENTRO = -0.00147533
eigenvalues EBANDS = -2303.79599046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.53405988 eV
energy without entropy = -407.53258455 energy(sigma->0) = -407.53356811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17898
total energy-change (2. order) :-0.1506546E+01 (-0.6222500E-01)
number of electron 674.0000009 magnetization 13.0851565
augmentation part 199.6655591 magnetization 10.2881283
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.269305 electrons x Angstroem
Tr[quadrupol] -14418.693331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002122 eV
added-field ion interaction -9.498873 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85051E+00 rms(broyden)= 0.85007E+00
rms(prec ) = 0.88664E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9011
8.5219 2.2079 1.8380 1.8380 1.2861 1.2861 0.9476 0.9476 0.7181 0.7181
0.6423 0.6423 0.5273 0.4624 0.4624 0.4120 0.4120 0.1247 0.2842 0.2842
0.2387 0.2387 0.2134 0.2134 0.1982 0.1900 0.1852 0.0445 0.0476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.15128635
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402928.09382949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.65606319
PAW double counting = 61792.31203335 -60168.85991998
entropy T*S EENTRO = -0.00159732
eigenvalues EBANDS = -2240.41225652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.04060578 eV
energy without entropy = -409.03900846 energy(sigma->0) = -409.04007334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15513
total energy-change (2. order) :-0.6992654E+00 (-0.5124617E-02)
number of electron 674.0000009 magnetization 11.5441104
augmentation part 199.9387027 magnetization 9.6943408
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.212155 electrons x Angstroem
Tr[quadrupol] -14419.194024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001317 eV
added-field ion interaction -7.483098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74622E+00 rms(broyden)= 0.74592E+00
rms(prec ) = 0.76549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8942
8.8068 2.1845 1.9642 1.9642 1.2933 1.2933 0.9150 0.9150 0.7460 0.7460
0.6412 0.6412 0.4754 0.4754 0.4882 0.4113 0.4113 0.1247 0.2885 0.2792
0.2394 0.2394 0.2114 0.2114 0.1982 0.1900 0.1848 0.0445 0.1210 0.1210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.16786665
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402928.46272835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.02872595
PAW double counting = 61773.61080539 -60150.14973902
entropy T*S EENTRO = 0.01273929
eigenvalues EBANDS = -2242.15515573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.73987117 eV
energy without entropy = -409.75261046 energy(sigma->0) = -409.74411760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15108
total energy-change (2. order) :-0.4328108E+00 (-0.3454520E-02)
number of electron 674.0000009 magnetization 11.0193471
augmentation part 199.8896115 magnetization 9.4871212
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.216072 electrons x Angstroem
Tr[quadrupol] -14420.741694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001366 eV
added-field ion interaction -5.687224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79740E+00 rms(broyden)= 0.79740E+00
rms(prec ) = 0.88015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9017
9.3252 2.1666 2.0020 2.0020 1.3251 1.3251 0.8351 0.8351 0.7441 0.7441
0.6464 0.6464 0.4179 0.4179 0.5194 0.4344 0.4344 0.4005 0.4005 0.2837
0.2837 0.1247 0.2379 0.2379 0.2111 0.2111 0.1980 0.1900 0.1852 0.0445
0.1223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.96369176
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402948.59215686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.77873870
PAW double counting = 61775.58270954 -60152.26445170
entropy T*S EENTRO = 0.01809952
eigenvalues EBANDS = -2223.86692757
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.17268196 eV
energy without entropy = -410.19078149 energy(sigma->0) = -410.17871514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11491
total energy-change (2. order) :-0.2448135E+00 (-0.4348405E-03)
number of electron 674.0000009 magnetization 10.9090750
augmentation part 199.6902038 magnetization 9.1821241
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.233575 electrons x Angstroem
Tr[quadrupol] -14421.200854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001596 eV
added-field ion interaction -4.754112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87530E+00 rms(broyden)= 0.87510E+00
rms(prec ) = 0.97757E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9020
9.8202 2.1233 1.8173 1.8173 1.2906 1.2906 0.9157 0.9157 0.5565 0.7466
0.7466 0.6413 0.6413 0.5698 0.4971 0.4971 0.4204 0.4204 0.3827 0.3827
0.1247 0.2828 0.2828 0.2367 0.2367 0.2218 0.2218 0.1982 0.1900 0.1860
0.0445 0.1450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.89657391
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402957.46367793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.60647791
PAW double counting = 61772.96539053 -60149.66050632
entropy T*S EENTRO = 0.01221744
eigenvalues EBANDS = -2215.98158561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.41749543 eV
energy without entropy = -410.42971286 energy(sigma->0) = -410.42156790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13992
total energy-change (2. order) :-0.3219293E+00 (-0.3169046E-02)
number of electron 674.0000009 magnetization 10.9247005
augmentation part 199.1299030 magnetization 9.8883363
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.284450 electrons x Angstroem
Tr[quadrupol] -14422.088842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002367 eV
added-field ion interaction -4.940929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11819E+01 rms(broyden)= 0.11811E+01
rms(prec ) = 0.13447E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8754
9.7891 2.1346 1.8124 1.8124 1.2832 1.2832 0.9141 0.9141 0.5962 0.7452
0.7452 0.6414 0.6414 0.5773 0.5020 0.5020 0.4213 0.4213 0.3825 0.3825
0.2826 0.2826 0.1247 0.2365 0.2365 0.2219 0.2219 0.1981 0.1900 0.1860
0.0156 0.0445 0.1448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.70898495
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402976.98628599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.60558938
PAW double counting = 61780.99319217 -60157.76095313
entropy T*S EENTRO = 0.01579688
eigenvalues EBANDS = -2196.52336366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.73942475 eV
energy without entropy = -410.75522163 energy(sigma->0) = -410.74469038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11158
total energy-change (2. order) : 0.1570199E+00 (-0.5799192E-03)
number of electron 674.0000009 magnetization 11.3483751
augmentation part 199.1341421 magnetization 10.2948642
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.291325 electrons x Angstroem
Tr[quadrupol] -14422.000392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002483 eV
added-field ion interaction -7.667936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11737E+01 rms(broyden)= 0.11737E+01
rms(prec ) = 0.13309E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8658
9.7495 2.1369 1.8157 1.8157 1.2759 1.2759 0.8672 0.8902 0.8902 0.7509
0.7509 0.6435 0.6435 0.5385 0.5385 0.5688 0.4198 0.4198 0.3836 0.3836
0.2832 0.2832 0.1247 0.2377 0.2377 0.2200 0.2200 0.1982 0.1900 0.1861
0.1537 0.1537 0.0445 0.1454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.98186219
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402973.78082110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.67952254
PAW double counting = 61775.50876324 -60152.26110777
entropy T*S EENTRO = 0.01633653
eigenvalues EBANDS = -2196.93457510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.58240482 eV
energy without entropy = -410.59874136 energy(sigma->0) = -410.58785033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13183
total energy-change (2. order) : 0.4662864E+00 (-0.2677170E-02)
number of electron 674.0000009 magnetization 11.1842267
augmentation part 199.5442270 magnetization 10.7791259
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.252020 electrons x Angstroem
Tr[quadrupol] -14421.253946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001858 eV
added-field ion interaction -7.385319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97038E+00 rms(broyden)= 0.96963E+00
rms(prec ) = 0.10721E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8779
9.9056 2.1138 1.7891 1.7891 1.3953 1.2910 1.2910 0.7977 0.7977 0.7407
0.7407 0.7333 0.7333 0.6460 0.6460 0.5746 0.4295 0.4295 0.3950 0.3950
0.2665 0.2665 0.1247 0.2838 0.2838 0.2342 0.2342 0.2348 0.2348 0.1980
0.1900 0.1860 0.0445 0.1652 0.1467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.26510441
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402958.79810030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.97418539
PAW double counting = 61770.21801785 -60146.95777432
entropy T*S EENTRO = 0.01554354
eigenvalues EBANDS = -2212.04070968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.11611845 eV
energy without entropy = -410.13166200 energy(sigma->0) = -410.12129964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14345
total energy-change (2. order) :-0.1929531E+00 (-0.6176947E-02)
number of electron 674.0000009 magnetization 11.2719827
augmentation part 199.5457633 magnetization 10.8731616
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.290162 electrons x Angstroem
Tr[quadrupol] -14421.378030
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002463 eV
added-field ion interaction -9.368792 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92500E+00 rms(broyden)= 0.92496E+00
rms(prec ) = 0.10232E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8871
9.9253 2.0152 2.1030 1.7641 1.7641 1.3254 1.3254 0.7993 0.7993 0.9004
0.9004 0.7175 0.7175 0.6418 0.6418 0.5557 0.4493 0.4493 0.4068 0.4068
0.2888 0.2888 0.2817 0.2817 0.0445 0.1247 0.2362 0.2362 0.2185 0.2185
0.1935 0.1935 0.1980 0.1900 0.1858 0.1461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.28102601
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402963.15868441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.93044484
PAW double counting = 61767.77635165 -60144.51952449
entropy T*S EENTRO = 0.01382843
eigenvalues EBANDS = -2205.84012824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.30907154 eV
energy without entropy = -410.32289997 energy(sigma->0) = -410.31368102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14638
total energy-change (2. order) : 0.1475753E+00 (-0.7065205E-02)
number of electron 674.0000009 magnetization 11.1753252
augmentation part 199.5528733 magnetization 10.6824132
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.347018 electrons x Angstroem
Tr[quadrupol] -14421.171059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003523 eV
added-field ion interaction -11.204568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86283E+00 rms(broyden)= 0.86282E+00
rms(prec ) = 0.92323E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9170
10.3953 2.8007 2.0975 1.7609 1.7609 1.3858 1.3858 0.9742 0.9742 0.8254
0.8254 0.7089 0.7089 0.6403 0.6403 0.5435 0.4990 0.4990 0.3898 0.3898
0.3667 0.3667 0.2832 0.2832 0.1247 0.2177 0.2177 0.0445 0.2363 0.2363
0.2260 0.2260 0.1981 0.1900 0.1861 0.1717 0.1464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.44419053
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402961.41420455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.07997874
PAW double counting = 61763.46591025 -60140.21126921
entropy T*S EENTRO = 0.01127782
eigenvalues EBANDS = -2205.74499445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.16149622 eV
energy without entropy = -410.17277404 energy(sigma->0) = -410.16525549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16884
total energy-change (2. order) : 0.5573670E+00 (-0.3711865E-01)
number of electron 674.0000009 magnetization 10.3042753
augmentation part 199.5721713 magnetization 9.5567728
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.468998 electrons x Angstroem
Tr[quadrupol] -14421.203454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006435 eV
added-field ion interaction -15.143087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85526E+00 rms(broyden)= 0.85525E+00
rms(prec ) = 0.90548E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9587
11.4859 3.4478 2.0897 1.7389 1.7389 1.3951 1.3951 1.0330 1.0330 0.8438
0.8438 0.7457 0.7457 0.6333 0.6333 0.6236 0.6236 0.5401 0.4156 0.4156
0.3798 0.3798 0.1247 0.2333 0.2333 0.2840 0.2840 0.0445 0.2434 0.2434
0.2407 0.2313 0.1980 0.1980 0.1899 0.1866 0.1694 0.1461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.50275972
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402964.58741641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.71388650
PAW double counting = 61750.62210172 -60127.37985899
entropy T*S EENTRO = 0.00687427
eigenvalues EBANDS = -2198.69009066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.60412919 eV
energy without entropy = -409.61100346 energy(sigma->0) = -409.60642062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17402
total energy-change (2. order) : 0.1564369E+01 (-0.3362674E+00)
number of electron 674.0000009 magnetization 10.3562607
augmentation part 199.6156841 magnetization 9.5950650
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.599357 electrons x Angstroem
Tr[quadrupol] -14422.226156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010509 eV
added-field ion interaction -19.352137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94788E+00 rms(broyden)= 0.94786E+00
rms(prec ) = 0.10083E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9342
11.4857 3.4488 2.0898 1.7390 1.7390 1.3949 1.3949 1.0333 1.0333 0.8438
0.8438 0.7460 0.7460 0.6333 0.6333 0.6237 0.6237 0.5399 0.4156 0.4156
0.3799 0.3799 0.2333 0.2333 0.2840 0.2840 0.0017 0.1247 0.2434 0.2434
0.2407 0.2314 0.1980 0.1980 0.1899 0.1866 0.0445 0.1694 0.1461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.28963522
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402981.58929894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.48726349
PAW double counting = 61720.40285700 -60097.20203113
entropy T*S EENTRO = 0.00601781
eigenvalues EBANDS = -2176.64181801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.03975991 eV
energy without entropy = -408.04577772 energy(sigma->0) = -408.04176585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14010
total energy-change (2. order) : 0.2330694E+00 (-0.1434450E-01)
number of electron 674.0000009 magnetization 10.4216779
augmentation part 199.6150233 magnetization 9.6078759
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.619575 electrons x Angstroem
Tr[quadrupol] -14422.413105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011230 eV
added-field ion interaction -20.004949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95425E+00 rms(broyden)= 0.95425E+00
rms(prec ) = 0.10167E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9159
11.5012 3.4463 2.0923 1.7389 1.7389 1.4024 1.4024 1.0305 1.0305 0.8441
0.8441 0.7447 0.7447 0.6333 0.6333 0.6261 0.6261 0.5446 0.4155 0.4155
0.3802 0.3802 0.0950 0.2336 0.2336 0.2836 0.2836 0.1247 0.2437 0.2437
0.2407 0.2315 0.1982 0.1982 0.1899 0.1866 0.0445 0.1697 0.0732 0.1461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.63610266
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402985.24522882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.57725339
PAW double counting = 61712.75023499 -60089.56074687
entropy T*S EENTRO = 0.00518442
eigenvalues EBANDS = -2172.17710495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.80669052 eV
energy without entropy = -407.81187494 energy(sigma->0) = -407.80841866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10813
total energy-change (2. order) :-0.1972726E-01 (-0.2648048E-03)
number of electron 674.0000009 magnetization 10.9829123
augmentation part 199.6125827 magnetization 10.1545803
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.614406 electrons x Angstroem
Tr[quadrupol] -14422.373798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011044 eV
added-field ion interaction -19.838024 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94783E+00 rms(broyden)= 0.94783E+00
rms(prec ) = 0.10095E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9229
11.4698 3.9412 2.0665 1.7156 1.7156 1.3953 1.3953 1.0226 1.0226 0.8447
0.8447 0.7745 0.7745 0.6337 0.6337 0.6007 0.6007 0.4189 0.4189 0.5343
0.4150 0.4150 0.3795 0.3795 0.2333 0.2333 0.0445 0.1247 0.2823 0.2823
0.2477 0.2477 0.2416 0.2326 0.2032 0.1996 0.1899 0.1867 0.1751 0.1463
0.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.80321443
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402984.65456046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.58096404
PAW double counting = 61714.45811265 -60091.25952626
entropy T*S EENTRO = 0.00488460
eigenvalues EBANDS = -2172.96712143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.82641778 eV
energy without entropy = -407.83130238 energy(sigma->0) = -407.82804598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16695
total energy-change (2. order) : 0.9807159E+00 (-0.3796354E-01)
number of electron 674.0000009 magnetization 12.9565084
augmentation part 199.6379006 magnetization 11.7506554
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.652463 electrons x Angstroem
Tr[quadrupol] -14421.862220
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012454 eV
added-field ion interaction -21.066825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10412E+01 rms(broyden)= 0.10411E+01
rms(prec ) = 0.11590E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9332
11.2907 4.5316 2.0234 1.8125 1.8125 1.3121 1.3121 0.9260 0.9260 0.9017
0.9017 0.8257 0.8257 0.7962 0.7962 0.6357 0.6357 0.5734 0.5734 0.5445
0.4144 0.4144 0.3802 0.3802 0.2346 0.2346 0.1247 0.0445 0.2808 0.2808
0.2476 0.2476 0.2362 0.2362 0.2064 0.2064 0.1978 0.1901 0.1848 0.1845
0.1659 0.1461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.57300230
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402978.11605035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.19753095
PAW double counting = 61714.47563932 -60091.26159333
entropy T*S EENTRO = 0.00198907
eigenvalues EBANDS = -2177.92383446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.84570183 eV
energy without entropy = -406.84769091 energy(sigma->0) = -406.84636486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17744
total energy-change (2. order) :-0.7740625E+00 (-0.1975884E-01)
number of electron 674.0000009 magnetization 15.3871708
augmentation part 199.6936066 magnetization 13.1191435
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.683951 electrons x Angstroem
Tr[quadrupol] -14420.153889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013685 eV
added-field ion interaction -22.083512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13049E+01 rms(broyden)= 0.13048E+01
rms(prec ) = 0.16330E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9457
11.3081 5.2667 1.9935 1.7195 1.7195 1.2141 1.2141 1.3160 1.3160 0.8798
0.8798 0.8782 0.8782 0.7241 0.7241 0.6380 0.6380 0.6125 0.6125 0.4948
0.4093 0.4093 0.3577 0.3577 0.3311 0.3311 0.3085 0.2336 0.2336 0.1247
0.0445 0.2808 0.2504 0.2413 0.2413 0.2279 0.2055 0.1989 0.1900 0.1863
0.1705 0.1462 0.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.55508398
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402953.01809574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.21401972
PAW double counting = 61727.64821632 -60104.53185015
entropy T*S EENTRO = 0.00201091
eigenvalues EBANDS = -2202.69676402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.61976433 eV
energy without entropy = -407.62177525 energy(sigma->0) = -407.62043464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17913
total energy-change (2. order) :-0.2646802E+01 (-0.2058690E+00)
number of electron 674.0000009 magnetization 16.7826183
augmentation part 199.7509745 magnetization 13.6936720
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.710956 electrons x Angstroem
Tr[quadrupol] -14418.021296
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014787 eV
added-field ion interaction -22.955473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17893E+01 rms(broyden)= 0.17893E+01
rms(prec ) = 0.23780E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9472
11.2469 6.0221 1.9886 1.5321 1.5321 1.3141 1.3141 1.3885 1.3885 0.8755
0.8755 0.8764 0.8764 0.6403 0.6403 0.6940 0.6940 0.6471 0.6471 0.4366
0.4366 0.4145 0.4145 0.4193 0.3723 0.3723 0.2332 0.2332 0.2850 0.2850
0.0445 0.1247 0.2451 0.2451 0.2360 0.2360 0.1995 0.1995 0.1976 0.1900
0.1860 0.1462 0.1675 0.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.68202157
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402918.33975167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.68290433
PAW double counting = 61750.39909134 -60127.37501212
entropy T*S EENTRO = 0.01321642
eigenvalues EBANDS = -2238.53665056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.26656604 eV
energy without entropy = -410.27978247 energy(sigma->0) = -410.27097152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17807
total energy-change (2. order) :-0.3735461E+00 (-0.2879974E-01)
number of electron 674.0000009 magnetization 21.0839452
augmentation part 199.7360123 magnetization 17.9869270
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.861339 electrons x Angstroem
Tr[quadrupol] -14418.148541
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021704 eV
added-field ion interaction -27.811058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19875E+01 rms(broyden)= 0.19875E+01
rms(prec ) = 0.26879E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8209
8.5087 4.9857 1.6075 1.6075 1.2738 1.2738 1.1150 1.1150 0.7721 0.7721
0.8371 0.8371 0.1398 0.5892 0.5892 0.5115 0.5115 0.5394 0.3934 0.3934
0.0447 0.0447 0.4172 0.4172 0.1812 0.1812 0.3343 0.3343 0.2960 0.1509
0.1613 0.2410 0.2410 0.2389 0.2167 0.2167 0.1749 0.1834 0.1903 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.81951915
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402926.73590291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.04906429
PAW double counting = 61751.63582384 -60128.54738214
entropy T*S EENTRO = 0.00822266
eigenvalues EBANDS = -2226.07707170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.64011217 eV
energy without entropy = -410.64833483 energy(sigma->0) = -410.64285305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17909
total energy-change (2. order) : 0.4080610E+00 (-0.1975499E+00)
number of electron 674.0000009 magnetization 19.8746385
augmentation part 199.8859439 magnetization 15.8791499
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.798899 electrons x Angstroem
Tr[quadrupol] -14413.536180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018672 eV
added-field ion interaction -30.562206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27651E+01 rms(broyden)= 0.27651E+01
rms(prec ) = 0.37843E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8152
9.0471 4.6329 1.5973 1.5973 1.2310 1.2310 1.0874 1.0874 0.8001 0.8001
0.8244 0.8244 0.2571 0.6293 0.6293 0.4277 0.4277 0.5756 0.4881 0.4881
0.0748 0.0748 0.4347 0.4347 0.3350 0.3350 0.1537 0.1537 0.2748 0.2286
0.2286 0.2471 0.2437 0.2437 0.1524 0.1613 0.1856 0.1856 0.2020 0.2020
0.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.07140356
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402854.45598346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.33177602
PAW double counting = 61784.07163754 -60161.64319103
entropy T*S EENTRO = -0.00988858
eigenvalues EBANDS = -2296.80541986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.23205116 eV
energy without entropy = -410.22216258 energy(sigma->0) = -410.22875496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17378
total energy-change (2. order) : 0.1817176E+01 (-0.6905599E-02)
number of electron 674.0000009 magnetization 18.5045230
augmentation part 199.8648517 magnetization 14.8976918
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.731634 electrons x Angstroem
Tr[quadrupol] -14415.037714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015660 eV
added-field ion interaction -25.806030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22819E+01 rms(broyden)= 0.22819E+01
rms(prec ) = 0.30976E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8214
9.5611 4.5770 1.6775 1.6775 1.2655 1.2655 1.0486 1.0486 0.8021 0.8021
0.8094 0.8094 0.2673 0.4963 0.4963 0.6306 0.6306 0.6204 0.1372 0.1372
0.4482 0.4482 0.4343 0.4343 0.1076 0.1076 0.3592 0.3003 0.3003 0.3132
0.3024 0.2436 0.2436 0.2297 0.2297 0.1509 0.1560 0.1750 0.1750 0.1907
0.1947 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.83059215
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402866.83133216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.97833357
PAW double counting = 61780.16311885 -60157.40877232
entropy T*S EENTRO = -0.01330817
eigenvalues EBANDS = -2287.34112129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.41487472 eV
energy without entropy = -408.40156656 energy(sigma->0) = -408.41043867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17783
total energy-change (2. order) :-0.7651336E-01 (-0.4022725E-01)
number of electron 674.0000009 magnetization 16.8952809
augmentation part 199.8459788 magnetization 13.4336267
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.677730 electrons x Angstroem
Tr[quadrupol] -14416.203486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013437 eV
added-field ion interaction -23.904755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19090E+01 rms(broyden)= 0.19090E+01
rms(prec ) = 0.25697E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8649
10.6907 4.7638 1.7729 1.7729 1.3494 1.3494 1.0973 1.0973 0.9610 0.9610
0.7450 0.7450 0.6124 0.6124 0.3084 0.5961 0.5961 0.6183 0.4948 0.4948
0.0905 0.0905 0.4862 0.4015 0.4015 0.1495 0.1495 0.3608 0.3608 0.3148
0.2876 0.2514 0.2514 0.2497 0.2376 0.1514 0.1583 0.1779 0.1779 0.2144
0.1902 0.1984 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.73408880
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402875.83071886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.77438648
PAW double counting = 61781.41835244 -60158.39981388
entropy T*S EENTRO = -0.00796925
eigenvalues EBANDS = -2279.38732845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.49138809 eV
energy without entropy = -408.48341883 energy(sigma->0) = -408.48873167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17868
total energy-change (2. order) : 0.4589529E+00 (-0.1301075E-01)
number of electron 674.0000009 magnetization 17.0718216
augmentation part 199.8355297 magnetization 13.7262233
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.673149 electrons x Angstroem
Tr[quadrupol] -14418.031528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013256 eV
added-field ion interaction -23.743142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14341E+01 rms(broyden)= 0.14340E+01
rms(prec ) = 0.18913E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8745
11.1722 4.9945 1.7893 1.7893 1.2951 1.2951 1.0943 1.0943 1.0105 1.0105
0.3326 0.6139 0.6139 0.7105 0.7105 0.6676 0.6676 0.6007 0.5355 0.5355
0.5176 0.0764 0.0764 0.3999 0.3999 0.3988 0.3988 0.1617 0.1617 0.3162
0.2912 0.2912 0.2518 0.2518 0.2425 0.2425 0.1512 0.1588 0.1790 0.1790
0.1903 0.2036 0.2036 0.2018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.89588364
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402890.03777138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.86505880
PAW double counting = 61782.43907183 -60159.12038868
entropy T*S EENTRO = -0.01320831
eigenvalues EBANDS = -2264.26869577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.03243520 eV
energy without entropy = -408.01922690 energy(sigma->0) = -408.02803244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17422
total energy-change (2. order) :-0.2463374E-01 (-0.9051744E-02)
number of electron 674.0000009 magnetization 18.7919352
augmentation part 199.8383359 magnetization 15.3434927
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.716149 electrons x Angstroem
Tr[quadrupol] -14418.675884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015004 eV
added-field ion interaction -14.576281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14114E+01 rms(broyden)= 0.14114E+01
rms(prec ) = 0.18671E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8376
6.9819 6.9323 1.6137 1.6137 1.4184 1.4184 0.9734 0.9734 0.7979 0.7979
0.7228 0.7228 0.5742 0.5742 0.6342 0.6342 0.1698 0.5438 0.5438 0.4176
0.4176 0.0338 0.0338 0.3857 0.3542 0.3542 0.3095 0.1101 0.2610 0.2610
0.2488 0.1435 0.1627 0.1627 0.2250 0.2160 0.1828 0.1828 0.2028 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.06099661
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402886.39066308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.60947595
PAW double counting = 61793.15004738 -60169.71412525
entropy T*S EENTRO = -0.01753070
eigenvalues EBANDS = -2276.96288451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.05706894 eV
energy without entropy = -408.03953824 energy(sigma->0) = -408.05122537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17854
total energy-change (2. order) :-0.2371641E+00 (-0.3759805E-01)
number of electron 674.0000009 magnetization 17.6568998
augmentation part 199.8436400 magnetization 13.9784040
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.828155 electrons x Angstroem
Tr[quadrupol] -14418.626565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020064 eV
added-field ion interaction -11.914247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17545E+01 rms(broyden)= 0.17545E+01
rms(prec ) = 0.23777E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8464
7.7330 6.6048 1.8105 1.8105 1.3741 1.3741 0.9863 0.9863 0.7930 0.7930
0.2868 0.8558 0.5803 0.5803 0.6569 0.6569 0.6042 0.6042 0.3923 0.3923
0.5018 0.0242 0.0242 0.4006 0.3571 0.3313 0.3313 0.3103 0.1134 0.2642
0.2642 0.2449 0.1443 0.1596 0.2159 0.2141 0.1697 0.1992 0.1838 0.1838
0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.71797013
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402875.71681041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.91527292
PAW double counting = 61821.48246609 -60198.05725513
entropy T*S EENTRO = -0.02863585
eigenvalues EBANDS = -2290.81485541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.29423301 eV
energy without entropy = -408.26559715 energy(sigma->0) = -408.28468772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17336
total energy-change (2. order) : 0.1501476E+01 (-0.1195436E-01)
number of electron 674.0000009 magnetization 16.8347017
augmentation part 199.8659586 magnetization 13.1218985
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.743580 electrons x Angstroem
Tr[quadrupol] -14418.999044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016175 eV
added-field ion interaction -8.478948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15031E+01 rms(broyden)= 0.15031E+01
rms(prec ) = 0.20042E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8468
8.1094 6.4353 1.9420 1.9420 1.3186 1.3186 1.0023 1.0023 0.8064 0.8064
0.9402 0.6976 0.6976 0.2204 0.5553 0.5553 0.5916 0.5916 0.4164 0.4164
0.0344 0.0344 0.4857 0.4008 0.4008 0.3649 0.3649 0.0940 0.3052 0.2875
0.2875 0.2516 0.1456 0.2377 0.1571 0.2160 0.1693 0.2007 0.2007 0.1863
0.1863 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.15715801
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402865.61221192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.32137020
PAW double counting = 61828.15521700 -60204.59777336
entropy T*S EENTRO = -0.02703904
eigenvalues EBANDS = -2303.39709293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.79275739 eV
energy without entropy = -406.76571834 energy(sigma->0) = -406.78374437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17468
total energy-change (2. order) :-0.5624735E+00 (-0.2195610E-01)
number of electron 674.0000009 magnetization 15.9316546
augmentation part 199.8639085 magnetization 12.1782953
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.627143 electrons x Angstroem
Tr[quadrupol] -14418.543757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011506 eV
added-field ion interaction -10.893539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12029E+01 rms(broyden)= 0.12029E+01
rms(prec ) = 0.15615E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8591
8.8448 6.3281 2.1005 2.1005 1.0325 1.0325 1.1024 1.1024 1.0867 0.7868
0.7868 0.8547 0.8547 0.5934 0.5934 0.6347 0.5364 0.5364 0.4456 0.4456
0.1022 0.1022 0.0320 0.3866 0.3866 0.3946 0.3946 0.0797 0.3119 0.3119
0.2785 0.2546 0.1460 0.2378 0.1572 0.2255 0.2157 0.2066 0.1704 0.1992
0.1795 0.1795 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.74723619
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402850.64066906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.20643767
PAW double counting = 61841.35281159 -60217.72446749
entropy T*S EENTRO = -0.02168803
eigenvalues EBANDS = -2315.48250638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.35523086 eV
energy without entropy = -407.33354283 energy(sigma->0) = -407.34800151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17056
total energy-change (2. order) :-0.3523947E-01 (-0.4970333E-02)
number of electron 674.0000009 magnetization 15.8207302
augmentation part 200.1342426 magnetization 11.5821052
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.525919 electrons x Angstroem
Tr[quadrupol] -14418.132594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008092 eV
added-field ion interaction -10.704410 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11083E+01 rms(broyden)= 0.11080E+01
rms(prec ) = 0.13223E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8550
8.8820 6.2731 2.1716 2.1716 1.1336 1.1336 1.0252 1.0252 1.0852 0.9477
0.9477 0.6568 0.6568 0.7083 0.7083 0.6305 0.5060 0.5060 0.5154 0.5154
0.0560 0.0610 0.0610 0.3727 0.3727 0.3735 0.3735 0.3585 0.3585 0.0935
0.3064 0.2780 0.1428 0.2535 0.2397 0.2301 0.1576 0.2145 0.1704 0.1782
0.1782 0.1867 0.2019 0.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.93977956
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402827.48149967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.55358176
PAW double counting = 61849.47252701 -60225.86573613
entropy T*S EENTRO = -0.02259036
eigenvalues EBANDS = -2338.19414716
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.39047033 eV
energy without entropy = -407.36787997 energy(sigma->0) = -407.38294021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15898
total energy-change (2. order) :-0.2670316E+00 (-0.2170958E-02)
number of electron 674.0000009 magnetization 16.0696130
augmentation part 200.2443342 magnetization 11.5038755
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.487856 electrons x Angstroem
Tr[quadrupol] -14418.042851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006963 eV
added-field ion interaction -9.929688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11019E+01 rms(broyden)= 0.11018E+01
rms(prec ) = 0.12607E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8348
8.0801 6.2020 1.5067 1.2744 1.2744 1.2032 1.2032 1.0574 1.0574 0.6270
0.6270 0.8775 0.6682 0.6682 0.5926 0.5926 0.4905 0.4905 0.3923 0.3923
0.0395 0.4142 0.3648 0.3648 0.0948 0.0948 0.0446 0.2797 0.2797 0.2451
0.2451 0.2240 0.2059 0.2059 0.1500 0.1580 0.1679 0.1679 0.1826 0.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.71563081
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402820.93742273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.22402005
PAW double counting = 61852.60198966 -60229.03238269
entropy T*S EENTRO = -0.01803388
eigenvalues EBANDS = -2345.41891776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.65750188 eV
energy without entropy = -407.63946800 energy(sigma->0) = -407.65149059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16870
total energy-change (2. order) :-0.3639706E+00 (-0.9488874E-02)
number of electron 674.0000009 magnetization 15.3712822
augmentation part 200.2190106 magnetization 10.5385761
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.399381 electrons x Angstroem
Tr[quadrupol] -14417.831237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004666 eV
added-field ion interaction -8.128888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97242E+00 rms(broyden)= 0.97241E+00
rms(prec ) = 0.10488E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8366
8.1050 6.3243 1.7787 1.3009 1.3009 1.2531 1.2531 1.0385 1.0385 0.6540
0.6540 0.8187 0.6338 0.6338 0.6479 0.6479 0.0797 0.4962 0.4962 0.4044
0.4044 0.4540 0.0588 0.0588 0.3585 0.3585 0.0824 0.2777 0.2777 0.2790
0.2467 0.1467 0.2290 0.2290 0.2113 0.1580 0.1721 0.1799 0.1799 0.1915
0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.51872755
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402817.73704065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.91679620
PAW double counting = 61864.82071558 -60241.14281611
entropy T*S EENTRO = -0.02207519
eigenvalues EBANDS = -2350.58339455
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.02147252 eV
energy without entropy = -407.99939733 energy(sigma->0) = -408.01411412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16509
total energy-change (2. order) :-0.4776993E+00 (-0.2776831E-02)
number of electron 674.0000009 magnetization 14.8773747
augmentation part 200.2188529 magnetization 10.1442756
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.367485 electrons x Angstroem
Tr[quadrupol] -14418.431196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003951 eV
added-field ion interaction -8.576119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93929E+00 rms(broyden)= 0.93929E+00
rms(prec ) = 0.97012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8498
8.0968 6.7018 1.6310 1.5164 1.5164 1.3514 1.3514 1.0176 1.0176 0.7893
0.7893 0.8202 0.6896 0.6896 0.6087 0.6087 0.4958 0.4958 0.4299 0.4299
0.4552 0.0187 0.0118 0.1584 0.1584 0.3599 0.3599 0.2874 0.2874 0.2788
0.1371 0.1371 0.2488 0.2285 0.2285 0.2162 0.1578 0.1682 0.1803 0.1803
0.1958 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.07221140
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402822.10450690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.34362070
PAW double counting = 61866.25748341 -60242.51305902
entropy T*S EENTRO = -0.02221698
eigenvalues EBANDS = -2345.74031909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.49917182 eV
energy without entropy = -408.47695484 energy(sigma->0) = -408.49176616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16357
total energy-change (2. order) :-0.8918823E+00 (-0.4740012E-02)
number of electron 674.0000009 magnetization 15.2233468
augmentation part 200.2055585 magnetization 10.6654888
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.331475 electrons x Angstroem
Tr[quadrupol] -14418.896820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003214 eV
added-field ion interaction -5.757756 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96167E+00 rms(broyden)= 0.96167E+00
rms(prec ) = 0.10062E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8437
8.0614 6.9063 1.6329 1.5066 1.5066 1.3493 1.3493 1.0027 1.0027 0.6866
0.6866 0.8203 0.7001 0.7001 0.6425 0.6425 0.3702 0.3702 0.5147 0.4736
0.4736 0.3885 0.3885 0.0250 0.0250 0.3518 0.3518 0.0899 0.3069 0.3069
0.2950 0.2562 0.1586 0.1586 0.1567 0.2345 0.2264 0.2170 0.1727 0.2035
0.1888 0.1888 0.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.89131084
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402822.35708747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.59244820
PAW double counting = 61870.43338793 -60246.63051816
entropy T*S EENTRO = -0.01944344
eigenvalues EBANDS = -2348.50876662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.39105407 eV
energy without entropy = -409.37161063 energy(sigma->0) = -409.38457292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12691
total energy-change (2. order) :-0.4351462E-01 (-0.3949771E-03)
number of electron 674.0000009 magnetization 15.3822515
augmentation part 200.2141880 magnetization 10.6520641
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.358449 electrons x Angstroem
Tr[quadrupol] -14418.752769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003759 eV
added-field ion interaction -5.156826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93030E+00 rms(broyden)= 0.93030E+00
rms(prec ) = 0.96254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8442
8.3976 6.8347 1.6545 1.6545 1.3066 1.3066 1.3472 1.0158 1.0158 0.5791
0.6515 0.6515 0.7513 0.7513 0.7677 0.6322 0.6322 0.6375 0.4734 0.4734
0.4859 0.4859 0.0389 0.1036 0.1036 0.3697 0.3697 0.0585 0.3474 0.3474
0.2934 0.2707 0.2516 0.1473 0.2299 0.2299 0.2154 0.2103 0.1575 0.1672
0.1767 0.1767 0.1870 0.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.49169639
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402820.94398602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.55064190
PAW double counting = 61866.32534711 -60242.54260132
entropy T*S EENTRO = -0.02137395
eigenvalues EBANDS = -2350.50190746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.43456869 eV
energy without entropy = -409.41319474 energy(sigma->0) = -409.42744404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14719
total energy-change (2. order) :-0.5603548E-01 (-0.9125864E-03)
number of electron 674.0000009 magnetization 15.8197917
augmentation part 200.2193036 magnetization 10.9807150
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.411226 electrons x Angstroem
Tr[quadrupol] -14418.710104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004947 eV
added-field ion interaction -4.689165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92623E+00 rms(broyden)= 0.92623E+00
rms(prec ) = 0.96760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7153
5.1790 4.5580 1.3117 1.3117 1.4315 1.4315 0.6157 0.6157 0.7734 0.7734
0.9552 0.7157 0.7157 0.4159 0.4159 0.5848 0.5848 0.6372 0.5329 0.4244
0.4244 0.3831 0.3831 0.0610 0.0610 0.3530 0.3530 0.0595 0.3085 0.2751
0.2703 0.2470 0.2235 0.1447 0.2000 0.2000 0.1549 0.1777 0.1777 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.95816976
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402821.21090903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.52827913
PAW double counting = 61855.86409999 -60232.04736562
entropy T*S EENTRO = -0.02124875
eigenvalues EBANDS = -2350.76924431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.49060417 eV
energy without entropy = -409.46935542 energy(sigma->0) = -409.48352126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17906
total energy-change (2. order) :-0.1491232E+01 (-0.3084058E-01)
number of electron 674.0000009 magnetization 15.9450419
augmentation part 199.9001563 magnetization 12.1922173
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.669069 electrons x Angstroem
Tr[quadrupol] -14417.877463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013096 eV
added-field ion interaction -7.629308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13136E+01 rms(broyden)= 0.13130E+01
rms(prec ) = 0.17607E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7555
5.7621 5.2398 1.6414 1.6414 1.1441 1.2220 1.2220 0.9363 0.9363 0.5292
0.5292 0.7946 0.7037 0.7037 0.6250 0.6250 0.6324 0.5168 0.3839 0.3839
0.0247 0.4581 0.4379 0.3791 0.3791 0.1107 0.1107 0.0360 0.3246 0.3079
0.2778 0.2665 0.2436 0.2236 0.1983 0.1983 0.1524 0.1524 0.1769 0.1769
0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.00987705
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402825.82259019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.54752318
PAW double counting = 61787.16113412 -60163.32648931
entropy T*S EENTRO = -0.01683684
eigenvalues EBANDS = -2344.74206855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.98183588 eV
energy without entropy = -410.96499904 energy(sigma->0) = -410.97622360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16746
total energy-change (2. order) : 0.7372878E+00 (-0.1918135E-01)
number of electron 674.0000009 magnetization 15.8145459
augmentation part 199.9202928 magnetization 12.0284421
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.684314 electrons x Angstroem
Tr[quadrupol] -14417.063507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013700 eV
added-field ion interaction -11.886596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14526E+01 rms(broyden)= 0.14526E+01
rms(prec ) = 0.19664E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7748
6.1471 5.3354 1.9461 1.5132 1.5176 1.2038 1.2038 1.0529 1.0529 0.5838
0.5838 0.7495 0.7495 0.7993 0.5554 0.5554 0.6053 0.5441 0.3953 0.3953
0.4403 0.4403 0.4084 0.4084 0.0232 0.0232 0.1027 0.1027 0.3194 0.3194
0.2786 0.2677 0.1555 0.1555 0.1547 0.1793 0.1793 0.2013 0.2013 0.2194
0.2194 0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.75198600
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402815.99576632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.30844398
PAW double counting = 61782.05282388 -60158.21714077
entropy T*S EENTRO = -0.01695721
eigenvalues EBANDS = -2350.33555232
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.24454809 eV
energy without entropy = -410.22759088 energy(sigma->0) = -410.23889569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11756
total energy-change (2. order) : 0.7461837E-01 (-0.2952115E-03)
number of electron 674.0000009 magnetization 15.6429170
augmentation part 199.9133067 magnetization 11.8859029
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.698357 electrons x Angstroem
Tr[quadrupol] -14417.250879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014268 eV
added-field ion interaction -14.214165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14185E+01 rms(broyden)= 0.14185E+01
rms(prec ) = 0.19164E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7689
6.4631 5.2378 1.5631 1.8652 1.5790 1.2355 1.2355 1.0623 1.0623 0.5924
0.5924 0.7617 0.7617 0.8066 0.5391 0.5391 0.5567 0.5567 0.3888 0.3888
0.4493 0.4493 0.4134 0.4134 0.1096 0.1096 0.0231 0.0231 0.3201 0.3201
0.2800 0.2654 0.2490 0.1874 0.1874 0.1528 0.1528 0.1588 0.2310 0.2158
0.1763 0.1938 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.42384921
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402822.24555031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.36664434
PAW double counting = 61782.11385875 -60158.28332588
entropy T*S EENTRO = -0.01696336
eigenvalues EBANDS = -2341.73605713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.16992972 eV
energy without entropy = -410.15296636 energy(sigma->0) = -410.16427527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10659
total energy-change (2. order) : 0.8078196E-01 (-0.8915513E-04)
number of electron 674.0000009 magnetization 15.2495718
augmentation part 199.9103605 magnetization 11.5374339
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.701418 electrons x Angstroem
Tr[quadrupol] -14417.451514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014393 eV
added-field ion interaction -14.276470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13845E+01 rms(broyden)= 0.13845E+01
rms(prec ) = 0.18651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7727
6.9023 5.2420 1.5164 1.8967 1.2785 1.2785 1.4948 1.1248 1.1248 0.8131
0.8131 0.6128 0.6128 0.8188 0.5700 0.5700 0.4161 0.4161 0.0497 0.0497
0.5233 0.5233 0.4337 0.4337 0.4444 0.4444 0.0314 0.1125 0.1125 0.3203
0.3203 0.2945 0.2703 0.2402 0.2402 0.2287 0.1522 0.1522 0.1622 0.2019
0.2019 0.1883 0.1883 0.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.36141855
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402825.82207253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.36946690
PAW double counting = 61781.74315458 -60157.92123874
entropy T*S EENTRO = -0.01633859
eigenvalues EBANDS = -2338.01115259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.08914776 eV
energy without entropy = -410.07280917 energy(sigma->0) = -410.08370156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15030
total energy-change (2. order) :-0.6166217E-01 (-0.3407471E-02)
number of electron 674.0000009 magnetization 11.5402946
augmentation part 199.8943028 magnetization 7.9575222
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.698862 electrons x Angstroem
Tr[quadrupol] -14417.950490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014288 eV
added-field ion interaction -14.224428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12723E+01 rms(broyden)= 0.12723E+01
rms(prec ) = 0.16969E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6257
3.1236 3.1236 1.2048 1.2048 1.4678 0.7714 0.7714 1.1261 1.0595 1.0595
0.6911 0.6911 0.6013 0.6013 0.6715 0.4611 0.4611 0.5280 0.5280 0.5122
0.3892 0.3892 0.0502 0.0425 0.3214 0.3106 0.3106 0.2844 0.2420 0.2420
0.2241 0.2241 0.1978 0.1490 0.1490 0.1733 0.1733 0.1548 0.1632 0.1772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.41356557
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402835.00370667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.18717491
PAW double counting = 61785.06766019 -60161.28062347
entropy T*S EENTRO = -0.01593551
eigenvalues EBANDS = -2328.72655960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.15080993 eV
energy without entropy = -410.13487442 energy(sigma->0) = -410.14549810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17916
total energy-change (2. order) : 0.6886599E+00 (-0.3839480E-01)
number of electron 674.0000009 magnetization 11.5862162
augmentation part 199.8258931 magnetization 9.4016106
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.664224 electrons x Angstroem
Tr[quadrupol] -14421.318009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012907 eV
added-field ion interaction -15.501209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87409E+00 rms(broyden)= 0.87404E+00
rms(prec ) = 0.92472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6239
3.1293 3.1293 1.2302 1.2302 1.4796 1.2856 1.1030 1.1030 0.7301 0.7301
0.6654 0.6654 0.5982 0.5982 0.6022 0.6022 0.4454 0.4454 0.5260 0.5260
0.3959 0.3959 0.4232 0.0468 0.0554 0.3287 0.3287 0.1121 0.2791 0.2791
0.2499 0.2499 0.2166 0.2166 0.1486 0.1514 0.1600 0.1600 0.1898 0.1898
0.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.13816526
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402881.66019598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.75160046
PAW double counting = 61800.83773664 -60176.98709201
entropy T*S EENTRO = -0.01385682
eigenvalues EBANDS = -2279.73612224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.46215004 eV
energy without entropy = -409.44829322 energy(sigma->0) = -409.45753110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16833
total energy-change (2. order) :-0.4352058E+00 (-0.3866654E-02)
number of electron 674.0000009 magnetization 11.5754889
augmentation part 199.8391062 magnetization 9.3037696
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.635837 electrons x Angstroem
Tr[quadrupol] -14420.617569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011827 eV
added-field ion interaction -20.529996 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86106E+00 rms(broyden)= 0.86106E+00
rms(prec ) = 0.91302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6340
3.4769 3.4769 1.2689 1.2689 1.4816 1.2420 1.1415 1.1415 0.6966 0.6966
0.6499 0.6499 0.5987 0.5987 0.6152 0.6152 0.4465 0.4465 0.5430 0.5430
0.4863 0.3932 0.3932 0.0151 0.0486 0.3264 0.3264 0.2964 0.2964 0.2508
0.2508 0.2185 0.2185 0.1403 0.1403 0.2174 0.1967 0.1604 0.1604 0.1773
0.1536 0.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.11045831
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402868.37756166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.33685219
PAW double counting = 61802.47632973 -60178.55426669
entropy T*S EENTRO = -0.01640214
eigenvalues EBANDS = -2288.08038022
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.89735583 eV
energy without entropy = -409.88095369 energy(sigma->0) = -409.89188845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10871
total energy-change (2. order) : 0.3435384E-01 (-0.3449900E-04)
number of electron 674.0000009 magnetization 11.3791942
augmentation part 199.8387593 magnetization 9.1149490
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.637740 electrons x Angstroem
Tr[quadrupol] -14420.614583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011898 eV
added-field ion interaction -22.494204 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86124E+00 rms(broyden)= 0.86124E+00
rms(prec ) = 0.91318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6319
3.5757 3.5757 1.2667 1.2667 1.4846 1.1654 1.1654 0.7623 0.7623 1.0929
0.6340 0.6340 0.6079 0.6079 0.6687 0.6687 0.4442 0.4442 0.5443 0.5443
0.5104 0.3937 0.3937 0.0549 0.0549 0.0485 0.3398 0.3398 0.3037 0.3037
0.1273 0.2729 0.1394 0.2502 0.2310 0.2310 0.2251 0.1541 0.1609 0.1659
0.1819 0.1819 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.14617937
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402868.50147808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.37089957
PAW double counting = 61802.33502220 -60178.41002211
entropy T*S EENTRO = -0.01634457
eigenvalues EBANDS = -2285.99487302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.86300200 eV
energy without entropy = -409.84665742 energy(sigma->0) = -409.85755380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12761
total energy-change (2. order) :-0.2208925E+00 (-0.1021515E-02)
number of electron 674.0000009 magnetization 11.2243328
augmentation part 199.8358904 magnetization 9.0597408
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.639407 electrons x Angstroem
Tr[quadrupol] -14420.647529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011961 eV
added-field ion interaction -24.460766 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85795E+00 rms(broyden)= 0.85795E+00
rms(prec ) = 0.90996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6195
3.9871 3.2274 1.2763 1.2763 1.4064 1.1873 1.1873 1.0827 0.6380 0.6380
0.6088 0.6088 0.6608 0.6608 0.5584 0.5584 0.4263 0.4263 0.5424 0.5424
0.4965 0.4281 0.4281 0.0230 0.0479 0.3860 0.3860 0.1112 0.1112 0.3247
0.3247 0.2842 0.2842 0.2475 0.2308 0.2308 0.2184 0.1972 0.1972 0.1815
0.1519 0.1519 0.1531 0.1621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.17955477
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402869.50607474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.21932637
PAW double counting = 61802.61256896 -60178.69861145
entropy T*S EENTRO = -0.01554166
eigenvalues EBANDS = -2283.08273138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.08389448 eV
energy without entropy = -410.06835282 energy(sigma->0) = -410.07871393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10538
total energy-change (2. order) :-0.2051428E-01 (-0.3802154E-04)
number of electron 674.0000009 magnetization 7.0407200
augmentation part 199.8365790 magnetization 4.9401279
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.643944 electrons x Angstroem
Tr[quadrupol] -14420.708576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012131 eV
added-field ion interaction -24.634335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85697E+00 rms(broyden)= 0.85697E+00
rms(prec ) = 0.90898E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5595
1.8210 1.8210 1.2080 1.2080 1.5257 0.7592 0.7592 1.1055 0.9402 0.9402
0.8206 0.8206 0.6266 0.6266 0.7856 0.5458 0.4834 0.4834 0.3040 0.3040
0.4282 0.3606 0.3606 0.0569 0.0586 0.3311 0.3311 0.1093 0.2871 0.2680
0.1273 0.2549 0.2338 0.2194 0.2008 0.2008 0.1569 0.1535 0.1654 0.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.00581572
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402870.52178332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.19790110
PAW double counting = 61802.83107280 -60178.93353376
entropy T*S EENTRO = -0.01511656
eigenvalues EBANDS = -2281.87637939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.10440876 eV
energy without entropy = -410.08929220 energy(sigma->0) = -410.09936990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.5898627E+00 (-0.4695197E-01)
number of electron 674.0000009 magnetization 6.5164591
augmentation part 199.8369138 magnetization 6.0301209
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.751461 electrons x Angstroem
Tr[quadrupol] -14423.002842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016520 eV
added-field ion interaction -24.263286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82460E+00 rms(broyden)= 0.82460E+00
rms(prec ) = 0.87272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5578
1.8081 1.8081 1.5315 1.2158 1.2158 0.7838 0.7838 1.1277 0.9471 0.9471
0.7875 0.7875 0.8058 0.6243 0.6243 0.5179 0.5179 0.5416 0.4563 0.3180
0.3180 0.0493 0.0618 0.3711 0.3466 0.3466 0.3270 0.3270 0.1050 0.2805
0.2681 0.1542 0.1542 0.1554 0.1611 0.2523 0.2378 0.2172 0.1861 0.1995
0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.37247524
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402916.57978125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.48355238
PAW double counting = 61773.69846268 -60150.31149466
entropy T*S EENTRO = 0.00790831
eigenvalues EBANDS = -2235.39328336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.51454601 eV
energy without entropy = -409.52245432 energy(sigma->0) = -409.51718212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17802
total energy-change (2. order) :-0.3897653E+00 (-0.6392982E-02)
number of electron 674.0000009 magnetization 5.9918479
augmentation part 199.8591616 magnetization 5.5858206
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.702934 electrons x Angstroem
Tr[quadrupol] -14422.632320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014455 eV
added-field ion interaction -20.599154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80590E+00 rms(broyden)= 0.80589E+00
rms(prec ) = 0.85742E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5636
1.8973 1.8973 1.5472 1.2047 1.2047 0.7959 0.7959 0.9835 0.9835 0.9615
0.9615 0.7865 0.7865 0.5854 0.5854 0.6253 0.6253 0.5458 0.2987 0.2987
0.4521 0.4186 0.4186 0.3605 0.3605 0.0464 0.0644 0.3129 0.3129 0.1058
0.1267 0.2740 0.2832 0.2474 0.2474 0.2117 0.2031 0.1915 0.1886 0.1546
0.1576 0.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.03867194
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402904.01203273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.19063678
PAW double counting = 61769.56775312 -60146.12574226
entropy T*S EENTRO = 0.00545818
eigenvalues EBANDS = -2251.77667104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.90431135 eV
energy without entropy = -409.90976953 energy(sigma->0) = -409.90613074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16753
total energy-change (2. order) :-0.1563404E+00 (-0.2032474E-02)
number of electron 674.0000009 magnetization 5.2922146
augmentation part 199.8642964 magnetization 5.0105329
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.670367 electrons x Angstroem
Tr[quadrupol] -14422.239301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013147 eV
added-field ion interaction -17.644680 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79526E+00 rms(broyden)= 0.79526E+00
rms(prec ) = 0.84603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5760
2.0139 2.0139 1.5735 1.1630 1.1630 0.8377 0.8377 1.0657 1.0657 1.0044
1.0044 0.6766 0.6766 0.7500 0.7500 0.7508 0.5585 0.5585 0.5456 0.4595
0.2943 0.2943 0.0477 0.0634 0.4011 0.3538 0.3538 0.3478 0.3478 0.1049
0.2785 0.2660 0.2660 0.2483 0.1410 0.2331 0.1498 0.1564 0.1608 0.2039
0.2039 0.1971 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.99445508
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402893.03623247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.03102887
PAW double counting = 61759.79730188 -60136.31103045
entropy T*S EENTRO = 0.00845687
eigenvalues EBANDS = -2265.75224620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.06065176 eV
energy without entropy = -410.06910864 energy(sigma->0) = -410.06347072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16853
total energy-change (2. order) :-0.4209956E+00 (-0.8019102E-02)
number of electron 674.0000009 magnetization 4.3678087
augmentation part 199.8638407 magnetization 4.2467169
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.654571 electrons x Angstroem
Tr[quadrupol] -14421.924956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012535 eV
added-field ion interaction -17.228926 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77353E+00 rms(broyden)= 0.77353E+00
rms(prec ) = 0.82353E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5812
2.1857 2.1857 1.5761 1.0895 1.0895 0.8612 0.8612 0.6438 0.6438 0.9662
0.9662 0.9288 0.9288 0.8708 0.8708 0.8002 0.8002 0.5203 0.5203 0.5269
0.4910 0.2997 0.2997 0.0488 0.0595 0.3732 0.3505 0.3505 0.3321 0.3321
0.1046 0.2804 0.2726 0.2484 0.2484 0.2333 0.1552 0.1552 0.1554 0.1631
0.2122 0.1992 0.1853 0.1853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.41082102
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402886.04333809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.74455804
PAW double counting = 61749.20231782 -60125.67743332
entropy T*S EENTRO = 0.01246562
eigenvalues EBANDS = -2273.33865310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.48164737 eV
energy without entropy = -410.49411299 energy(sigma->0) = -410.48580258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16589
total energy-change (2. order) : 0.5481934E+00 (-0.8567710E-02)
number of electron 674.0000009 magnetization 6.9744098
augmentation part 199.8751894 magnetization 7.0167755
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.640358 electrons x Angstroem
Tr[quadrupol] -14421.623510
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011996 eV
added-field ion interaction -16.854814 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77609E+00 rms(broyden)= 0.77609E+00
rms(prec ) = 0.82676E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5527
1.8281 1.8281 1.5698 1.1299 1.1299 1.0747 0.9905 0.9905 0.7014 0.7014
0.9600 0.7882 0.5029 0.5029 0.6095 0.6095 0.4067 0.4067 0.4473 0.4290
0.4290 0.4041 0.0654 0.3268 0.3268 0.0997 0.2682 0.2682 0.1229 0.2601
0.2601 0.2531 0.1404 0.1549 0.1549 0.1767 0.1767 0.2000 0.2000 0.2123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.78547095
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402877.38910688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.01893275
PAW double counting = 61734.32034852 -60110.76155441
entropy T*S EENTRO = 0.01621434
eigenvalues EBANDS = -2282.13137392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.93345400 eV
energy without entropy = -409.94966834 energy(sigma->0) = -409.93885878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.4422560E+01 (-0.1030756E+01)
number of electron 674.0000009 magnetization 5.1139288
augmentation part 200.2533135 magnetization 3.8795598
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.405628 electrons x Angstroem
Tr[quadrupol] -14420.023358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004813 eV
added-field ion interaction -7.045795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79041E+00 rms(broyden)= 0.78922E+00
rms(prec ) = 0.83958E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5604
1.8542 1.8542 1.5695 1.2924 1.2924 0.8091 0.8091 0.9982 0.9982 1.0460
0.9661 0.7807 0.6373 0.6373 0.4524 0.4524 0.4082 0.4082 0.4783 0.4398
0.4398 0.3998 0.0535 0.3299 0.3299 0.0955 0.1079 0.3032 0.3032 0.2502
0.2502 0.2554 0.2554 0.1466 0.1560 0.1560 0.1642 0.1866 0.1971 0.1971
0.2147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.60167297
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402835.69204834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.40718497
PAW double counting = 61790.15934919 -60166.74926045
entropy T*S EENTRO = 0.01021171
eigenvalues EBANDS = -2335.30073877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35601408 eV
energy without entropy = -414.36622579 energy(sigma->0) = -414.35941799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17901
total energy-change (2. order) :-0.4332650E-01 (-0.2403200E-01)
number of electron 674.0000009 magnetization 3.4597200
augmentation part 200.2257558 magnetization 2.4837483
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.548925 electrons x Angstroem
Tr[quadrupol] -14421.223334
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008815 eV
added-field ion interaction -11.172671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67178E+00 rms(broyden)= 0.67172E+00
rms(prec ) = 0.70257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5708
1.8945 1.8945 1.5304 1.5304 1.5417 0.8465 0.8465 1.0198 1.0198 1.0590
0.9682 0.7872 0.6447 0.6447 0.4445 0.4445 0.5226 0.5226 0.4225 0.4225
0.0347 0.4153 0.3918 0.0871 0.3147 0.3147 0.3286 0.3211 0.1272 0.1272
0.2509 0.2509 0.2621 0.2501 0.1566 0.1566 0.1643 0.2241 0.2016 0.2016
0.1876 0.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.47079561
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402866.75600594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.17971621
PAW double counting = 61771.04295970 -60147.83415843
entropy T*S EENTRO = 0.01235358
eigenvalues EBANDS = -2299.72261597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.39934058 eV
energy without entropy = -414.41169417 energy(sigma->0) = -414.40345844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17727
total energy-change (2. order) : 0.2412852E+00 (-0.5032853E-02)
number of electron 674.0000009 magnetization 2.5244052
augmentation part 200.2071302 magnetization 1.8450624
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.694493 electrons x Angstroem
Tr[quadrupol] -14422.550646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014110 eV
added-field ion interaction -16.207619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60384E+00 rms(broyden)= 0.60383E+00
rms(prec ) = 0.62534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5757
2.0313 2.0313 1.5800 1.5800 1.5228 0.8747 0.8747 0.9875 0.9875 1.0641
0.9917 0.6800 0.6800 0.6966 0.5705 0.5705 0.4571 0.4571 0.4226 0.4226
0.0409 0.4120 0.4120 0.0913 0.3030 0.3030 0.3319 0.3166 0.2726 0.2726
0.1296 0.1296 0.2672 0.2514 0.2295 0.2295 0.1566 0.1566 0.1772 0.1772
0.2213 0.1948 0.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.43055181
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402901.31229575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.32540504
PAW double counting = 61755.03809162 -60132.07499471
entropy T*S EENTRO = 0.00862442
eigenvalues EBANDS = -2259.78105251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.15805543 eV
energy without entropy = -414.16667985 energy(sigma->0) = -414.16093023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17866
total energy-change (2. order) :-0.4257396E+00 (-0.1218707E-01)
number of electron 674.0000009 magnetization 2.6265471
augmentation part 199.4121416 magnetization 2.4661271
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.909591 electrons x Angstroem
Tr[quadrupol] -14425.114476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024204 eV
added-field ion interaction -21.227426 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90208E+00 rms(broyden)= 0.90042E+00
rms(prec ) = 0.10312E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5954
2.0841 2.0841 1.5640 1.5640 1.8140 1.5553 1.0142 1.0142 0.8677 0.8677
0.9535 0.9535 0.7217 0.5921 0.5921 0.5904 0.5904 0.5282 0.0027 0.4127
0.4127 0.4154 0.3201 0.3201 0.0615 0.3598 0.3598 0.0916 0.2712 0.2712
0.1230 0.2906 0.2783 0.2783 0.2492 0.2446 0.1553 0.1606 0.1805 0.1805
0.1934 0.1934 0.2101 0.2101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.40065141
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402958.00127490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.35688281
PAW double counting = 61753.25804810 -60130.62873062
entropy T*S EENTRO = 0.03091590
eigenvalues EBANDS = -2198.20790243
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.58379507 eV
energy without entropy = -414.61471097 energy(sigma->0) = -414.59410037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16474
total energy-change (2. order) : 0.3212028E+00 (-0.4988770E-02)
number of electron 674.0000009 magnetization 3.9720997
augmentation part 199.4116959 magnetization 3.8132260
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.918397 electrons x Angstroem
Tr[quadrupol] -14425.201256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024675 eV
added-field ion interaction -21.432923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89862E+00 rms(broyden)= 0.89855E+00
rms(prec ) = 0.10304E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5808
1.7474 1.7474 1.7951 1.2723 1.2723 1.1326 1.1326 0.9820 0.9820 0.7775
0.7775 0.7286 0.7286 0.7265 0.7265 0.6514 0.3516 0.3516 0.4471 0.3713
0.3713 0.3797 0.3797 0.0579 0.3481 0.2369 0.2369 0.0881 0.2849 0.2736
0.2736 0.1191 0.2387 0.2112 0.1622 0.1622 0.1919 0.1871 0.1604 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.19468314
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402959.98390579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67785048
PAW double counting = 61761.02914528 -60138.51678375
entropy T*S EENTRO = 0.03135845
eigenvalues EBANDS = -2195.90255477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.26259230 eV
energy without entropy = -414.29395075 energy(sigma->0) = -414.27304512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.3736914E+00 (-0.1484815E-01)
number of electron 674.0000009 magnetization 4.7782282
augmentation part 200.2280732 magnetization 4.1086748
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.651647 electrons x Angstroem
Tr[quadrupol] -14421.500851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012423 eV
added-field ion interaction -32.706076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56289E+00 rms(broyden)= 0.56041E+00
rms(prec ) = 0.60072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5775
1.8363 1.7528 1.7528 1.2874 1.2874 0.7756 0.7756 1.1146 1.1146 0.9926
0.7144 0.7144 0.8524 0.8524 0.7215 0.7215 0.3743 0.3743 0.4449 0.4270
0.4270 0.0585 0.3237 0.3237 0.3430 0.3430 0.0945 0.2255 0.2255 0.2965
0.2733 0.2733 0.1191 0.2452 0.1521 0.1521 0.2132 0.1918 0.1864 0.1576
0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.93378262
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402883.37553326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.42597065
PAW double counting = 61806.91298090 -60184.50005057
entropy T*S EENTRO = 0.00652086
eigenvalues EBANDS = -2260.50018672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.88890088 eV
energy without entropy = -413.89542174 energy(sigma->0) = -413.89107450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17855
total energy-change (2. order) :-0.4829599E+00 (-0.4463969E-02)
number of electron 674.0000009 magnetization 6.4345259
augmentation part 200.2207898 magnetization 5.6324754
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.659872 electrons x Angstroem
Tr[quadrupol] -14421.839405
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012738 eV
added-field ion interaction -25.243650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52805E+00 rms(broyden)= 0.52794E+00
rms(prec ) = 0.56696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5978
2.6248 1.6525 1.6525 1.2913 1.2913 1.3231 1.3231 1.0729 0.8058 0.8058
0.8271 0.8271 0.6945 0.6945 0.7326 0.7326 0.4947 0.4947 0.3935 0.3935
0.4365 0.3444 0.3444 0.0612 0.3456 0.3456 0.1340 0.1340 0.1054 0.2927
0.2713 0.2713 0.1481 0.1481 0.2439 0.1561 0.2114 0.2114 0.1840 0.1840
0.1921 0.2151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.39589284
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402878.07739047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.88012074
PAW double counting = 61824.11391169 -60201.75067400
entropy T*S EENTRO = 0.00988062
eigenvalues EBANDS = -2273.15121684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.37186078 eV
energy without entropy = -414.38174140 energy(sigma->0) = -414.37515432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17722
total energy-change (2. order) :-0.3056555E+00 (-0.3249986E-02)
number of electron 674.0000009 magnetization 6.8081632
augmentation part 200.2094285 magnetization 5.7797092
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.646894 electrons x Angstroem
Tr[quadrupol] -14421.901393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012242 eV
added-field ion interaction -20.887019 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48716E+00 rms(broyden)= 0.48716E+00
rms(prec ) = 0.52904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6032
3.1145 1.6448 1.6448 1.3040 1.3040 1.5304 1.1506 0.7857 0.7857 0.8595
0.8595 0.8069 0.8069 0.8142 0.6788 0.6788 0.5333 0.5333 0.4063 0.4063
0.1413 0.1413 0.4397 0.3432 0.3432 0.0619 0.3508 0.3405 0.3405 0.1071
0.2896 0.2681 0.2681 0.1454 0.1454 0.1585 0.2380 0.1817 0.1817 0.1898
0.1898 0.2070 0.2158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.75302001
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402872.63732965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44024560
PAW double counting = 61863.31538670 -60241.23860010
entropy T*S EENTRO = 0.01513461
eigenvalues EBANDS = -2282.53298807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.67751627 eV
energy without entropy = -414.69265087 energy(sigma->0) = -414.68256114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16281
total energy-change (2. order) :-0.2419369E+00 (-0.1055267E-02)
number of electron 674.0000009 magnetization 6.0212478
augmentation part 200.2052009 magnetization 4.9460305
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.636560 electrons x Angstroem
Tr[quadrupol] -14421.639159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011854 eV
added-field ion interaction -18.654107 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44095E+00 rms(broyden)= 0.44095E+00
rms(prec ) = 0.47502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6197
3.2090 1.7401 1.7401 1.3297 1.3297 1.5106 1.2538 0.8936 0.8936 0.8925
0.8925 0.8875 0.6732 0.6732 0.7628 0.7628 0.6257 0.6257 0.5450 0.4036
0.4036 0.4294 0.0617 0.3291 0.3291 0.3490 0.3490 0.1548 0.1548 0.3107
0.1265 0.1265 0.1241 0.2759 0.2759 0.2567 0.1566 0.2341 0.1811 0.1811
0.1897 0.2078 0.2078 0.2078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.98632044
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402865.58719001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.09389221
PAW double counting = 61868.38377273 -60246.45813963
entropy T*S EENTRO = 0.01619853
eigenvalues EBANDS = -2291.56192213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.91945320 eV
energy without entropy = -414.93565172 energy(sigma->0) = -414.92485271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17020
total energy-change (2. order) :-0.4882172E+00 (-0.1778503E-02)
number of electron 674.0000009 magnetization 5.2740276
augmentation part 200.2104186 magnetization 4.2843551
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.614076 electrons x Angstroem
Tr[quadrupol] -14420.533913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011032 eV
added-field ion interaction -25.323885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34549E+00 rms(broyden)= 0.34548E+00
rms(prec ) = 0.36719E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6055
2.5441 1.6168 1.6168 1.6981 1.6981 1.2653 1.1506 0.8558 0.8558 0.8882
0.8882 0.7769 0.5656 0.5656 0.6708 0.5504 0.4060 0.4060 0.4826 0.1668
0.1668 0.3574 0.3574 0.3778 0.0661 0.0926 0.0926 0.3273 0.3039 0.3039
0.2619 0.2619 0.1546 0.1641 0.1862 0.1862 0.2093 0.2093 0.2366 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.31736442
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402843.90558872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.48342371
PAW double counting = 61856.76445495 -60234.97578889
entropy T*S EENTRO = 0.01505481
eigenvalues EBANDS = -2306.31420532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40767038 eV
energy without entropy = -415.42272519 energy(sigma->0) = -415.41268865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17612
total energy-change (2. order) :-0.3558365E+00 (-0.3623183E-02)
number of electron 674.0000009 magnetization 4.2630648
augmentation part 200.2104881 magnetization 3.3541484
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.613179 electrons x Angstroem
Tr[quadrupol] -14420.256419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011000 eV
added-field ion interaction -16.139456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25669E+00 rms(broyden)= 0.25668E+00
rms(prec ) = 0.26180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6059
2.5503 1.7318 1.7318 1.5729 1.5729 1.3295 1.1426 0.9946 0.9946 0.8383
0.8383 0.5909 0.5909 0.6989 0.6989 0.5501 0.4011 0.4011 0.4818 0.3884
0.3884 0.1832 0.1832 0.0658 0.0883 0.0883 0.3633 0.3633 0.3248 0.2861
0.2861 0.3039 0.1510 0.1616 0.2497 0.2497 0.2281 0.1775 0.1917 0.2061
0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.50182631
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402832.79202103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.09222440
PAW double counting = 61829.27700864 -60207.47306669
entropy T*S EENTRO = 0.01176202
eigenvalues EBANDS = -2326.58885513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76350685 eV
energy without entropy = -415.77526886 energy(sigma->0) = -415.76742752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17030
total energy-change (2. order) :-0.2885409E+00 (-0.1677132E-02)
number of electron 674.0000009 magnetization 3.0996709
augmentation part 200.2143273 magnetization 2.3364580
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.630795 electrons x Angstroem
Tr[quadrupol] -14419.953384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011641 eV
added-field ion interaction -26.013333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19932E+00 rms(broyden)= 0.19932E+00
rms(prec ) = 0.20592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6082
2.5300 1.5353 1.5353 1.6171 1.6171 1.3238 1.2287 1.2287 1.0963 0.8089
0.8089 0.6534 0.6534 0.7320 0.7320 0.4204 0.4204 0.5948 0.4939 0.4136
0.4136 0.0584 0.1717 0.1717 0.0953 0.0953 0.3840 0.3599 0.3170 0.3170
0.3246 0.2893 0.2893 0.2633 0.1517 0.1628 0.1748 0.1865 0.2256 0.2050
0.2050 0.2393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.62730823
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402829.02685380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74326413
PAW double counting = 61823.63964866 -60201.92873693
entropy T*S EENTRO = 0.00802754
eigenvalues EBANDS = -2320.32232018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05204770 eV
energy without entropy = -416.06007524 energy(sigma->0) = -416.05472355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17129
total energy-change (2. order) :-0.1745770E+00 (-0.3446819E-02)
number of electron 674.0000009 magnetization 2.6772316
augmentation part 200.2139788 magnetization 2.0899288
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.645950 electrons x Angstroem
Tr[quadrupol] -14419.619080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012207 eV
added-field ion interaction -30.492858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13805E+00 rms(broyden)= 0.13805E+00
rms(prec ) = 0.14631E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6260
2.6831 1.8949 1.8949 1.7140 1.2952 1.2952 1.2483 1.2242 0.8474 0.8474
0.9810 0.8698 0.8698 0.6381 0.6381 0.4731 0.4731 0.6343 0.5001 0.4210
0.4210 0.4544 0.0536 0.1655 0.1655 0.0971 0.0971 0.3234 0.3234 0.3385
0.3385 0.3240 0.1450 0.2860 0.2860 0.1615 0.2627 0.1734 0.1868 0.2034
0.2034 0.2256 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.14721671
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402821.96034739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51716198
PAW double counting = 61811.23607702 -60189.53776009
entropy T*S EENTRO = 0.00498509
eigenvalues EBANDS = -2322.84157265
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22662469 eV
energy without entropy = -416.23160977 energy(sigma->0) = -416.22828638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16928
total energy-change (2. order) :-0.6508507E-01 (-0.1706165E-02)
number of electron 674.0000009 magnetization 2.5918813
augmentation part 200.1942883 magnetization 2.0674718
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.694269 electrons x Angstroem
Tr[quadrupol] -14419.628449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014101 eV
added-field ion interaction -34.845235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12655E+00 rms(broyden)= 0.12654E+00
rms(prec ) = 0.13019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6323
2.6111 2.0023 2.0023 1.7784 1.3491 1.3491 1.4219 0.9276 0.9276 1.1193
0.9137 0.8962 0.8962 0.6136 0.6136 0.6396 0.4750 0.4750 0.5361 0.4894
0.4209 0.4209 0.0486 0.1636 0.1636 0.0959 0.0959 0.3810 0.3810 0.1443
0.3353 0.2966 0.2966 0.3203 0.2864 0.2864 0.1616 0.1712 0.1865 0.2026
0.2026 0.2281 0.2556 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.79294564
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402824.63090082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33951855
PAW double counting = 61815.11424184 -60193.57491809
entropy T*S EENTRO = 0.00376519
eigenvalues EBANDS = -2315.54397672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29170976 eV
energy without entropy = -416.29547496 energy(sigma->0) = -416.29296483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15677
total energy-change (2. order) :-0.9960520E-02 (-0.6120882E-03)
number of electron 674.0000009 magnetization 2.0878913
augmentation part 200.1753346 magnetization 1.5795040
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.714092 electrons x Angstroem
Tr[quadrupol] -14419.692836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014918 eV
added-field ion interaction -33.709595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13605E+00 rms(broyden)= 0.13605E+00
rms(prec ) = 0.14025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5980
2.4258 1.5505 1.5505 1.6298 1.6298 1.1041 1.1041 0.9672 0.9672 0.8255
0.8255 0.5947 0.5947 0.6533 0.6533 0.6055 0.6055 0.0532 0.4104 0.4104
0.1669 0.1669 0.0880 0.1140 0.3526 0.3526 0.3620 0.3279 0.3279 0.1604
0.1647 0.1776 0.1951 0.1951 0.3152 0.2484 0.2484 0.2488 0.2769 0.2699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.92776899
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402825.82138538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28165988
PAW double counting = 61816.63696094 -60195.14880734
entropy T*S EENTRO = 0.00383996
eigenvalues EBANDS = -2315.38932198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30167028 eV
energy without entropy = -416.30551024 energy(sigma->0) = -416.30295027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15637
total energy-change (2. order) :-0.5305288E-01 (-0.5955079E-03)
number of electron 674.0000009 magnetization 1.6420346
augmentation part 200.1748586 magnetization 1.2203462
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.702671 electrons x Angstroem
Tr[quadrupol] -14419.437232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014444 eV
added-field ion interaction -31.073941 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14170E+00 rms(broyden)= 0.14170E+00
rms(prec ) = 0.14824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6031
2.8467 1.5273 1.5273 1.6322 1.6322 1.1031 1.1031 0.9556 0.9556 0.8055
0.8055 0.8305 0.5901 0.5901 0.6409 0.6409 0.6023 0.0537 0.4020 0.4020
0.1700 0.1700 0.0869 0.3512 0.3512 0.1122 0.3726 0.3545 0.3545 0.1608
0.1608 0.1767 0.1950 0.1950 0.3136 0.2814 0.2814 0.2557 0.2557 0.2381
0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.56389578
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402819.72656215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23078122
PAW double counting = 61807.69259502 -60186.12963693
entropy T*S EENTRO = 0.00320943
eigenvalues EBANDS = -2324.19662019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35472317 eV
energy without entropy = -416.35793260 energy(sigma->0) = -416.35579298
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14250
total energy-change (2. order) : 0.9351134E-03 (-0.3139162E-03)
number of electron 674.0000009 magnetization 1.1468978
augmentation part 200.1761991 magnetization 0.7921731
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.707352 electrons x Angstroem
Tr[quadrupol] -14419.370570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014638 eV
added-field ion interaction -31.280952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13864E+00 rms(broyden)= 0.13864E+00
rms(prec ) = 0.14484E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6308
4.0917 1.5083 1.5083 1.5859 1.5859 1.0835 1.0835 0.9748 0.9748 0.9886
0.6177 0.6177 0.7584 0.7584 0.6756 0.6756 0.6588 0.4567 0.4188 0.4188
0.0489 0.0858 0.1731 0.1731 0.3388 0.3388 0.3736 0.3486 0.3486 0.1213
0.3074 0.2873 0.1598 0.1727 0.1877 0.1877 0.2615 0.2615 0.2344 0.2344
0.2200 0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.35669231
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402817.88514427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21172307
PAW double counting = 61806.09182488 -60184.54482056
entropy T*S EENTRO = 0.00405335
eigenvalues EBANDS = -2325.79573147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35378805 eV
energy without entropy = -416.35784140 energy(sigma->0) = -416.35513917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13601
total energy-change (2. order) :-0.1009900E+00 (-0.2320022E-03)
number of electron 674.0000009 magnetization 0.9140024
augmentation part 200.1806826 magnetization 0.6530663
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.703797 electrons x Angstroem
Tr[quadrupol] -14419.149624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014491 eV
added-field ion interaction -31.123754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13314E+00 rms(broyden)= 0.13314E+00
rms(prec ) = 0.13885E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6483
4.7279 1.4796 1.4796 1.5586 1.5586 1.1928 1.0617 1.0617 0.9961 0.9961
0.7886 0.7886 0.5920 0.5920 0.8009 0.6471 0.6471 0.6355 0.0495 0.4456
0.3975 0.3975 0.1739 0.1739 0.0864 0.3552 0.3552 0.3800 0.1139 0.3490
0.3142 0.3030 0.1579 0.1579 0.2817 0.2725 0.2431 0.2431 0.2484 0.1753
0.1949 0.1949 0.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.51403616
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402813.42668241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08758570
PAW double counting = 61805.22796232 -60183.68893366
entropy T*S EENTRO = 0.00558200
eigenvalues EBANDS = -2330.38194285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45477809 eV
energy without entropy = -416.46036009 energy(sigma->0) = -416.45663876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12858
total energy-change (2. order) :-0.1161178E+00 (-0.1695521E-03)
number of electron 674.0000009 magnetization 0.8207457
augmentation part 200.1712904 magnetization 0.6018443
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.699888 electrons x Angstroem
Tr[quadrupol] -14419.147402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014330 eV
added-field ion interaction -26.774500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12750E+00 rms(broyden)= 0.12750E+00
rms(prec ) = 0.13275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6633
5.0316 1.6571 1.6571 1.4434 1.4434 1.2205 1.2205 1.1026 1.1026 0.8559
0.8559 0.8923 0.8923 0.5773 0.5773 0.6662 0.6662 0.6267 0.4280 0.4280
0.4636 0.1743 0.1743 0.0690 0.0764 0.3597 0.3597 0.3858 0.1240 0.1581
0.1749 0.1749 0.1907 0.1907 0.2013 0.2363 0.2363 0.2563 0.2563 0.2803
0.3383 0.3275 0.3184 0.3119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.86345102
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402809.78081265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95230184
PAW double counting = 61808.13381736 -60186.60667670
entropy T*S EENTRO = 0.00560850
eigenvalues EBANDS = -2338.34619992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57089590 eV
energy without entropy = -416.57650440 energy(sigma->0) = -416.57276540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12965
total energy-change (2. order) :-0.1523059E+00 (-0.2565637E-03)
number of electron 674.0000009 magnetization 0.9125869
augmentation part 199.9622621 magnetization 0.2828574
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.698177 electrons x Angstroem
Tr[quadrupol] -14419.021701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014260 eV
added-field ion interaction -24.625937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31170E+00 rms(broyden)= 0.31104E+00
rms(prec ) = 0.34492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6613
5.2624 1.5898 1.5898 1.5332 1.0735 1.0735 1.2232 0.9867 0.9867 0.7929
0.6785 0.6785 0.5677 0.5677 0.6905 0.6288 0.6288 0.2735 0.2735 0.0231
0.4194 0.4194 0.0829 0.0829 0.4280 0.3651 0.3651 0.1744 0.1660 0.1683
0.2016 0.2016 0.3327 0.3237 0.3027 0.2695 0.2695 0.2364 0.2724 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.01208461
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402806.93730771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79920534
PAW double counting = 61811.88262432 -60190.35853648
entropy T*S EENTRO = 0.00000084
eigenvalues EBANDS = -2343.32888736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72320179 eV
energy without entropy = -416.72320263 energy(sigma->0) = -416.72320207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13220
total energy-change (2. order) :-0.9900156E-01 (-0.9446425E-03)
number of electron 674.0000009 magnetization 0.9344164
augmentation part 199.7804541 magnetization -0.0877885
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.689357 electrons x Angstroem
Tr[quadrupol] -14417.285829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013902 eV
added-field ion interaction -53.109652 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51734E+00 rms(broyden)= 0.51686E+00
rms(prec ) = 0.58031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6585
5.3818 1.6246 1.6246 1.5045 1.0435 1.0435 1.2223 0.9835 0.9835 0.7736
0.7736 0.6714 0.6714 0.5735 0.5735 0.6303 0.6303 0.3300 0.3300 0.0112
0.4443 0.4443 0.0831 0.0831 0.3987 0.3601 0.3601 0.3543 0.3311 0.2884
0.2884 0.1657 0.1693 0.1693 0.1744 0.2007 0.3021 0.2315 0.2549 0.2549
0.2579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.52872691
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402803.33001349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74376003
PAW double counting = 61814.74557783 -60193.22409947
entropy T*S EENTRO = 0.01117726
eigenvalues EBANDS = -2318.50494708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82220335 eV
energy without entropy = -416.83338060 energy(sigma->0) = -416.82592910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10951
total energy-change (2. order) : 0.2628554E-01 (-0.1116031E-03)
number of electron 674.0000009 magnetization 0.9237350
augmentation part 199.7815303 magnetization -0.1019767
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.691925 electrons x Angstroem
Tr[quadrupol] -14416.520627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014006 eV
added-field ion interaction -67.758615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51387E+00 rms(broyden)= 0.51385E+00
rms(prec ) = 0.57832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6824
6.2453 1.6236 1.6236 1.5411 1.1419 1.1419 1.2031 0.9879 0.9286 0.8240
0.8240 0.6061 0.6061 0.6967 0.6967 0.6355 0.6355 0.0167 0.3348 0.3348
0.5187 0.5187 0.0800 0.0800 0.4100 0.2859 0.2859 0.1625 0.1662 0.1755
0.1755 0.2002 0.3603 0.3278 0.3278 0.2844 0.2844 0.3222 0.3019 0.2342
0.2565 0.2565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.87966038
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402802.59935315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76416965
PAW double counting = 61814.64743017 -60193.12623052
entropy T*S EENTRO = 0.01121578
eigenvalues EBANDS = -2304.58042476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79591781 eV
energy without entropy = -416.80713359 energy(sigma->0) = -416.79965641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9397
total energy-change (2. order) :-0.2992008E-02 (-0.9878778E-05)
number of electron 674.0000009 magnetization 0.8736393
augmentation part 199.7801232 magnetization -0.1529593
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.700826 electrons x Angstroem
Tr[quadrupol] -14416.090597
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014369 eV
added-field ion interaction -76.994143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51662E+00 rms(broyden)= 0.51662E+00
rms(prec ) = 0.58252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6858
6.2196 1.6543 1.6543 1.5370 1.2035 1.1397 1.1397 0.8819 0.8819 0.9224
0.9224 0.9767 0.8575 0.6305 0.6305 0.6251 0.6251 0.6217 0.0101 0.0101
0.2539 0.2539 0.0967 0.3860 0.3860 0.3897 0.3897 0.4119 0.3590 0.3508
0.1625 0.1683 0.1776 0.1776 0.2070 0.2070 0.3239 0.2854 0.2854 0.2512
0.2579 0.2738 0.2906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1276.64377011
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402802.76441624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76239681
PAW double counting = 61814.55427106 -60193.03272518
entropy T*S EENTRO = 0.01123873
eigenvalues EBANDS = -2295.18105976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79890982 eV
energy without entropy = -416.81014856 energy(sigma->0) = -416.80265607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9888
total energy-change (2. order) :-0.3352525E-02 (-0.6299939E-04)
number of electron 674.0000009 magnetization 0.8693605
augmentation part 199.7768876 magnetization -0.1517105
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 -0.712020 electrons x Angstroem
Tr[quadrupol] -14415.990020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014831 eV
added-field ion interaction -82.472737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52397E+00 rms(broyden)= 0.52397E+00
rms(prec ) = 0.58884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6736
6.2116 1.7324 1.7324 1.4878 1.1588 1.1588 1.1795 0.3317 0.9175 0.9175
0.8202 0.8202 0.9741 0.8569 0.6248 0.6248 0.6203 0.5888 0.5888 0.1003
0.1003 0.0221 0.4068 0.4068 0.3371 0.3371 0.0907 0.4057 0.3619 0.3619
0.1625 0.1703 0.1703 0.1842 0.1842 0.2806 0.2806 0.3233 0.2389 0.2389
0.2844 0.2844 0.2599 0.2983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1271.16471349
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402805.68996828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76517064
PAW double counting = 61814.42591656 -60192.90274573
entropy T*S EENTRO = 0.01135685
eigenvalues EBANDS = -2286.78432053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80226235 eV
energy without entropy = -416.81361920 energy(sigma->0) = -416.80604796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11344
total energy-change (2. order) :-0.9086007E-02 (-0.7734274E-04)
number of electron 674.0000009 magnetization 0.8598449
augmentation part 199.7741582 magnetization -0.1683381
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 -0.721226 electrons x Angstroem
Tr[quadrupol] -14415.981325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015217 eV
added-field ion interaction -85.690954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53268E+00 rms(broyden)= 0.53268E+00
rms(prec ) = 0.59584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6846
5.0129 1.8323 1.8323 1.3524 1.3524 1.0439 1.0439 1.0819 0.9909 0.9909
1.0096 0.6352 0.6352 0.6337 0.6337 0.5861 0.5861 0.2913 0.2913 0.0060
0.0348 0.4514 0.4514 0.4978 0.0888 0.4453 0.1647 0.1803 0.1735 0.1735
0.3449 0.3449 0.2278 0.2412 0.2495 0.2774 0.2774 0.3107 0.3107 0.2973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1267.94610965
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402808.53989685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75952737
PAW double counting = 61814.56102204 -60193.03659047
entropy T*S EENTRO = 0.01237678
eigenvalues EBANDS = -2280.72151151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81134835 eV
energy without entropy = -416.82372513 energy(sigma->0) = -416.81547395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14573
total energy-change (2. order) : 0.4592244E-01 (-0.4266362E-03)
number of electron 674.0000009 magnetization 0.9218964
augmentation part 199.7938117 magnetization 0.0114408
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 -0.729566 electrons x Angstroem
Tr[quadrupol] -14415.946519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015571 eV
added-field ion interaction -86.681807 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50479E+00 rms(broyden)= 0.50477E+00
rms(prec ) = 0.56907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6833
5.0496 1.8429 1.8429 1.3936 1.3936 1.0757 1.0757 1.0815 0.9935 0.9935
0.9931 0.6523 0.6523 0.6377 0.6377 0.5883 0.5883 0.5934 0.2961 0.2961
0.0141 0.0345 0.4508 0.4508 0.0889 0.4522 0.1636 0.1739 0.1739 0.1766
0.3246 0.3246 0.3291 0.3291 0.3064 0.3064 0.2688 0.2688 0.2283 0.2283
0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1266.95490318
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402808.53623735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76419729
PAW double counting = 61813.80426612 -60192.28150444
entropy T*S EENTRO = 0.00884068
eigenvalues EBANDS = -2279.68750605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76542592 eV
energy without entropy = -416.77426659 energy(sigma->0) = -416.76837281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 107) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13861
total energy-change (2. order) :-0.2358907E-01 (-0.1880777E-03)
number of electron 674.0000009 magnetization 0.8229416
augmentation part 199.9113376 magnetization 0.0929443
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 -0.706903 electrons x Angstroem
Tr[quadrupol] -14415.686543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014619 eV
added-field ion interaction -83.989199 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36294E+00 rms(broyden)= 0.36278E+00
rms(prec ) = 0.41088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6793
5.0154 1.7172 1.7172 1.4711 1.4711 1.0954 1.0954 1.0573 1.0573 1.0692
0.9856 0.6650 0.6650 0.6096 0.6096 0.6329 0.6329 0.6260 0.3108 0.3108
0.0174 0.4631 0.4631 0.4997 0.0489 0.0902 0.3325 0.3325 0.3506 0.1665
0.1665 0.1762 0.1801 0.3158 0.3013 0.3013 0.2811 0.2811 0.2261 0.2261
0.2482 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1269.64846306
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402801.01726391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72051936
PAW double counting = 61815.69022057 -60194.17160222
entropy T*S EENTRO = 0.00011818
eigenvalues EBANDS = -2289.86708467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78901498 eV
energy without entropy = -416.78913317 energy(sigma->0) = -416.78905438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 108) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14095
total energy-change (2. order) :-0.5479064E-01 (-0.1228412E-03)
number of electron 674.0000009 magnetization 0.7054147
augmentation part 200.1201983 magnetization 0.4461006
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.664179 electrons x Angstroem
Tr[quadrupol] -14416.873838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012905 eV
added-field ion interaction -51.169913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12794E+00 rms(broyden)= 0.12599E+00
rms(prec ) = 0.13911E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6805
5.0062 1.5323 1.5323 1.5504 1.5504 1.1070 1.1070 1.1968 1.1968 1.0531
0.9876 0.7449 0.7449 0.6382 0.6382 0.6563 0.6563 0.5758 0.5758 0.4985
0.4985 0.0214 0.0457 0.2935 0.2935 0.0867 0.4096 0.3387 0.3387 0.1677
0.1677 0.1667 0.1761 0.2673 0.2673 0.3227 0.3087 0.3087 0.2992 0.2207
0.2207 0.2483 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.46946284
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402793.53376660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64869131
PAW double counting = 61818.31344200 -60196.80139899
entropy T*S EENTRO = -0.00029732
eigenvalues EBANDS = -2330.14755350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84380562 eV
energy without entropy = -416.84350830 energy(sigma->0) = -416.84370652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 109) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12983
total energy-change (2. order) :-0.8288544E-01 (-0.1184556E-03)
number of electron 674.0000009 magnetization 0.5391603
augmentation part 200.1515038 magnetization 0.3720134
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.651501 electrons x Angstroem
Tr[quadrupol] -14417.568796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012417 eV
added-field ion interaction -32.698749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10094E+00 rms(broyden)= 0.10067E+00
rms(prec ) = 0.10834E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6936
4.9878 1.7282 1.7282 1.4598 1.4598 1.4057 1.0529 1.0529 1.1631 1.1631
1.0015 0.7606 0.7606 0.7895 0.7895 0.6236 0.6236 0.6271 0.6271 0.6182
0.5325 0.0255 0.0458 0.4398 0.4398 0.0838 0.2949 0.2949 0.3346 0.3346
0.1638 0.1638 0.1669 0.1831 0.1919 0.3098 0.3068 0.2303 0.2303 0.2805
0.2805 0.2583 0.2583 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.94111525
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402789.58445992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57368301
PAW double counting = 61822.21675206 -60200.72011161
entropy T*S EENTRO = 0.00134597
eigenvalues EBANDS = -2352.56263046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92669107 eV
energy without entropy = -416.92803703 energy(sigma->0) = -416.92713972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 110) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13353
total energy-change (2. order) :-0.6480678E-01 (-0.7416038E-04)
number of electron 674.0000009 magnetization 0.3336990
augmentation part 200.0937249 magnetization 0.0734381
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.662570 electrons x Angstroem
Tr[quadrupol] -14416.373054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012843 eV
added-field ion interaction -53.022772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13368E+00 rms(broyden)= 0.13362E+00
rms(prec ) = 0.15551E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7020
4.5621 1.1055 1.1055 1.5610 1.5610 1.4969 1.4969 1.4254 1.4254 0.9549
0.8367 0.8367 0.8108 0.8108 0.6152 0.6152 0.0213 0.0316 0.5250 0.5250
0.5401 0.5179 0.0922 0.2783 0.2783 0.3972 0.3650 0.3650 0.1649 0.1716
0.1716 0.1968 0.3100 0.3100 0.3104 0.2799 0.2799 0.2321 0.2457 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.61666691
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402786.95196788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50488372
PAW double counting = 61824.16756300 -60202.68463936
entropy T*S EENTRO = -0.00172663
eigenvalues EBANDS = -2334.84989226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99149785 eV
energy without entropy = -416.98977122 energy(sigma->0) = -416.99092230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 111) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15908
total energy-change (2. order) :-0.2571680E-01 (-0.3909151E-03)
number of electron 674.0000009 magnetization 0.4317334
augmentation part 200.0788106 magnetization 0.1778607
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.647566 electrons x Angstroem
Tr[quadrupol] -14415.707481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012268 eV
added-field ion interaction -53.754140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13567E+00 rms(broyden)= 0.13564E+00
rms(prec ) = 0.17016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6999
4.7161 1.6087 1.6087 1.1102 1.1102 1.5812 1.4179 1.4179 1.4038 0.9558
0.8663 0.8663 0.7991 0.7991 0.6220 0.6220 0.0207 0.0325 0.5504 0.5504
0.5072 0.5072 0.0905 0.2975 0.2975 0.3798 0.3664 0.3664 0.1662 0.1706
0.1749 0.1938 0.2201 0.3252 0.3252 0.3132 0.2832 0.2801 0.2801 0.2456
0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.88587335
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402776.21398357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46785027
PAW double counting = 61832.15889683 -60210.70188534
entropy T*S EENTRO = -0.00255038
eigenvalues EBANDS = -2344.81903045
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01721465 eV
energy without entropy = -417.01466426 energy(sigma->0) = -417.01636452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 112) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13165
total energy-change (2. order) : 0.1111902E-01 (-0.7706639E-04)
number of electron 674.0000009 magnetization 0.3549609
augmentation part 200.1372117 magnetization 0.2143584
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.634109 electrons x Angstroem
Tr[quadrupol] -14415.528039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011763 eV
added-field ion interaction -54.529047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86180E-01 rms(broyden)= 0.86030E-01
rms(prec ) = 0.10867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7049
4.6821 1.8019 1.8019 1.7624 1.1594 1.1594 1.4540 1.2840 1.2840 0.9194
0.9194 0.9651 0.7947 0.7947 0.6316 0.6316 0.6126 0.0265 0.0265 0.4136
0.4136 0.5520 0.4359 0.4359 0.0928 0.3982 0.3982 0.1627 0.1627 0.1721
0.1721 0.1926 0.2210 0.3488 0.3314 0.3314 0.3139 0.2875 0.2822 0.2822
0.2469 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.11147149
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402773.91629181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47821875
PAW double counting = 61834.28554847 -60212.83190240
entropy T*S EENTRO = -0.00006300
eigenvalues EBANDS = -2346.34069178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00609563 eV
energy without entropy = -417.00603263 energy(sigma->0) = -417.00607463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 113) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12732
total energy-change (2. order) :-0.4432964E-02 (-0.8920763E-04)
number of electron 674.0000009 magnetization 0.2148602
augmentation part 200.1515788 magnetization 0.1211701
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.634138 electrons x Angstroem
Tr[quadrupol] -14415.814596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011764 eV
added-field ion interaction -50.747478 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64236E-01 rms(broyden)= 0.64186E-01
rms(prec ) = 0.75595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7228
4.9370 2.0895 2.0895 1.8861 1.1972 1.1972 1.4538 1.2519 1.1896 1.0153
0.9177 0.9177 0.7981 0.7981 0.6705 0.6324 0.6324 0.5087 0.5087 0.5736
0.0262 0.0262 0.4380 0.4380 0.0938 0.3784 0.3784 0.1878 0.1878 0.1684
0.1684 0.1751 0.1873 0.3481 0.3311 0.3311 0.3321 0.3045 0.2763 0.2763
0.2465 0.2465 0.2686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.89303871
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402775.96206054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47373972
PAW double counting = 61835.69313216 -60214.24722271
entropy T*S EENTRO = 0.00094540
eigenvalues EBANDS = -2348.06971599
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01052860 eV
energy without entropy = -417.01147400 energy(sigma->0) = -417.01084373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 114) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12605
total energy-change (2. order) :-0.6213621E-02 (-0.1017604E-03)
number of electron 674.0000009 magnetization 0.0407048
augmentation part 200.1561717 magnetization -0.0145279
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.639491 electrons x Angstroem
Tr[quadrupol] -14415.990801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011964 eV
added-field ion interaction -49.267889 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49006E-01 rms(broyden)= 0.48993E-01
rms(prec ) = 0.55910E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7623
6.0625 3.1499 1.8526 1.8526 1.2006 1.2006 1.3851 1.2423 1.0767 1.0767
0.9485 0.9485 0.8054 0.8054 0.6812 0.6812 0.6622 0.5599 0.5599 0.6058
0.0272 0.0272 0.4795 0.0931 0.4282 0.4282 0.3685 0.3685 0.1683 0.1683
0.1796 0.1796 0.1938 0.1938 0.3274 0.3274 0.3231 0.3231 0.2613 0.2613
0.2839 0.2781 0.2466 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.37242859
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402778.08528335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46820609
PAW double counting = 61836.17453490 -60214.73540317
entropy T*S EENTRO = 0.00144303
eigenvalues EBANDS = -2347.42028294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01674222 eV
energy without entropy = -417.01818524 energy(sigma->0) = -417.01722322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 115) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12481
total energy-change (2. order) :-0.5507513E-02 (-0.8932583E-04)
number of electron 674.0000009 magnetization 0.0508540
augmentation part 200.1566342 magnetization 0.0348484
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.644968 electrons x Angstroem
Tr[quadrupol] -14416.219616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012170 eV
added-field ion interaction -45.841204 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37304E-01 rms(broyden)= 0.37301E-01
rms(prec ) = 0.43068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6727
3.5985 2.0921 1.6153 1.6153 0.9583 0.9583 1.2425 1.2425 0.8843 0.8843
0.9526 0.8953 0.8953 0.6840 0.6840 0.6949 0.6311 0.5466 0.0200 0.0330
0.3808 0.3808 0.4301 0.4301 0.3784 0.3784 0.1690 0.1690 0.1677 0.1782
0.1937 0.2277 0.2277 0.3418 0.2514 0.2956 0.2956 0.2778 0.2880 0.3196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.79890790
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402779.58481091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46200055
PAW double counting = 61836.78056905 -60215.34660250
entropy T*S EENTRO = 0.00169329
eigenvalues EBANDS = -2349.34162175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02224973 eV
energy without entropy = -417.02394302 energy(sigma->0) = -417.02281416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 116) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11684
total energy-change (2. order) :-0.7786714E-03 (-0.4172343E-04)
number of electron 674.0000009 magnetization 0.0228066
augmentation part 200.1746296 magnetization 0.0441848
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.634485 electrons x Angstroem
Tr[quadrupol] -14416.347455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011777 eV
added-field ion interaction -41.309968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32991E-01 rms(broyden)= 0.32936E-01
rms(prec ) = 0.33270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6840
3.8216 2.1548 1.7206 1.5650 0.8937 0.8937 1.2719 1.2719 1.0752 1.0752
0.9711 0.8660 0.8660 0.7274 0.6622 0.6622 0.6200 0.0144 0.0413 0.5295
0.4930 0.4930 0.4056 0.4056 0.3999 0.3999 0.1682 0.1682 0.1740 0.1778
0.2013 0.2311 0.2311 0.2929 0.2929 0.2521 0.2624 0.2883 0.3178 0.3340
0.3515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.33053591
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402778.41188813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46651970
PAW double counting = 61838.89243175 -60217.46007539
entropy T*S EENTRO = 0.00297796
eigenvalues EBANDS = -2355.05114485
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02302840 eV
energy without entropy = -417.02600636 energy(sigma->0) = -417.02402106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 117) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10739
total energy-change (2. order) :-0.1796319E-02 (-0.2111063E-04)
number of electron 674.0000009 magnetization 0.0408563
augmentation part 200.1727509 magnetization 0.0590341
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.626365 electrons x Angstroem
Tr[quadrupol] -14416.316286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011478 eV
added-field ion interaction -38.912495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29934E-01 rms(broyden)= 0.29932E-01
rms(prec ) = 0.31721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6951
3.8751 2.3627 1.9015 1.4893 1.3871 1.3871 0.8163 0.8163 1.0945 1.0945
0.9825 0.8874 0.8874 0.6768 0.6768 0.7658 0.6188 0.6188 0.6184 0.0136
0.0476 0.4933 0.3525 0.3525 0.4115 0.4115 0.3916 0.1610 0.1679 0.1679
0.1784 0.3337 0.3337 0.3369 0.1947 0.3154 0.3037 0.2329 0.2329 0.2798
0.2715 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.72830867
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402775.74926051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46385064
PAW double counting = 61838.88006566 -60217.44770325
entropy T*S EENTRO = 0.00197494
eigenvalues EBANDS = -2360.10967552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02482472 eV
energy without entropy = -417.02679966 energy(sigma->0) = -417.02548303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 118) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9986
total energy-change (2. order) :-0.1338179E-02 (-0.1435366E-04)
number of electron 674.0000009 magnetization 0.0668493
augmentation part 200.1711333 magnetization 0.0717625
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.615649 electrons x Angstroem
Tr[quadrupol] -14416.277805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011088 eV
added-field ion interaction -36.409911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27699E-01 rms(broyden)= 0.27698E-01
rms(prec ) = 0.30520E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7136
3.4759 3.2008 2.0795 1.5312 1.4919 0.8791 0.8791 1.3348 1.1068 1.0275
1.0275 0.9767 0.8329 0.8329 0.7118 0.7118 0.6261 0.6261 0.6205 0.5670
0.0128 0.0433 0.3873 0.3873 0.4234 0.4234 0.4147 0.3649 0.1778 0.1689
0.1689 0.1683 0.1941 0.3369 0.3050 0.3050 0.3136 0.3007 0.2312 0.2312
0.2549 0.2573 0.2755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.23128264
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402772.97567507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46159482
PAW double counting = 61839.14864891 -60217.71736677
entropy T*S EENTRO = 0.00090631
eigenvalues EBANDS = -2365.38316840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02616290 eV
energy without entropy = -417.02706921 energy(sigma->0) = -417.02646500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 119) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9792
total energy-change (2. order) :-0.2467634E-02 (-0.1841949E-04)
number of electron 674.0000009 magnetization 0.0714190
augmentation part 200.1714129 magnetization 0.0654499
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.606349 electrons x Angstroem
Tr[quadrupol] -14416.178382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010756 eV
added-field ion interaction -35.859907 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22518E-01 rms(broyden)= 0.22517E-01
rms(prec ) = 0.24419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7304
3.6601 3.6601 2.0719 1.5484 1.5356 0.9602 0.9602 1.2786 1.0864 1.0864
1.1127 0.9808 0.8413 0.8413 0.7483 0.7483 0.6387 0.6387 0.6253 0.0132
0.5696 0.0436 0.3975 0.3975 0.4616 0.4164 0.4164 0.3642 0.3134 0.3134
0.1665 0.1665 0.1709 0.1779 0.1941 0.3412 0.3248 0.3164 0.3003 0.2313
0.2313 0.2738 0.2587 0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.78161818
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402770.93761733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45838778
PAW double counting = 61839.27600956 -60217.84496891
entropy T*S EENTRO = 0.00038794
eigenvalues EBANDS = -2367.97006240
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02863053 eV
energy without entropy = -417.02901848 energy(sigma->0) = -417.02875985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 120) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10265
total energy-change (2. order) :-0.2418613E-02 (-0.3131017E-04)
number of electron 674.0000009 magnetization 0.0299606
augmentation part 200.1729522 magnetization 0.0198813
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.597478 electrons x Angstroem
Tr[quadrupol] -14416.083164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010443 eV
added-field ion interaction -35.335262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16002E-01 rms(broyden)= 0.16001E-01
rms(prec ) = 0.16805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7141
3.3874 2.4745 2.0756 1.7162 1.3903 0.9305 0.9305 1.3058 1.0499 1.0499
0.8554 0.8554 0.8788 0.8788 0.8282 0.6545 0.6545 0.0115 0.0403 0.4737
0.4737 0.5445 0.4949 0.3754 0.3754 0.3756 0.1683 0.1683 0.1785 0.1873
0.2039 0.3259 0.3259 0.3067 0.3067 0.3045 0.2364 0.2433 0.2523 0.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.30657642
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402768.85795984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45376905
PAW double counting = 61839.15870200 -60217.72894077
entropy T*S EENTRO = 0.00024732
eigenvalues EBANDS = -2370.57105797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03104915 eV
energy without entropy = -417.03129647 energy(sigma->0) = -417.03113159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 121) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10002
total energy-change (2. order) :-0.2218107E-02 (-0.2620718E-04)
number of electron 674.0000009 magnetization 0.0223091
augmentation part 200.1721338 magnetization 0.0180987
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.597702 electrons x Angstroem
Tr[quadrupol] -14416.078334
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010451 eV
added-field ion interaction -35.348507 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10462E-01 rms(broyden)= 0.10461E-01
rms(prec ) = 0.10968E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7205
3.3803 2.7791 2.0622 1.7451 0.9146 0.9146 1.3678 1.3512 0.9132 0.9132
1.0127 1.0127 0.9986 0.9986 0.7785 0.6538 0.6538 0.0118 0.0404 0.5210
0.5100 0.4300 0.4300 0.4507 0.4507 0.3948 0.3739 0.1685 0.1685 0.1776
0.1889 0.3428 0.2971 0.2971 0.3102 0.3102 0.2039 0.2727 0.2539 0.2424
0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.29332289
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402768.91004535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44883061
PAW double counting = 61839.06636134 -60217.63900366
entropy T*S EENTRO = 0.00026187
eigenvalues EBANDS = -2370.50060961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03326725 eV
energy without entropy = -417.03352912 energy(sigma->0) = -417.03335454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 122) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8495
total energy-change (2. order) :-0.2579713E-03 (-0.7408431E-05)
number of electron 674.0000009 magnetization 0.0103205
augmentation part 200.1725734 magnetization 0.0067129
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.594194 electrons x Angstroem
Tr[quadrupol] -14416.206675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010329 eV
added-field ion interaction -31.595348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81203E-02 rms(broyden)= 0.81198E-02
rms(prec ) = 0.86152E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7378
3.3813 3.1324 2.0935 1.8895 1.4265 1.4265 0.8689 0.8689 1.0061 1.0061
1.1076 1.0574 1.0574 0.9547 0.7677 0.6746 0.6746 0.0121 0.0412 0.5004
0.5004 0.5713 0.5556 0.4650 0.4007 0.4007 0.3743 0.1653 0.1687 0.1776
0.1864 0.2019 0.2290 0.3441 0.2425 0.2523 0.3166 0.3166 0.2971 0.2971
0.3065 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.04660499
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402767.88846316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44745981
PAW double counting = 61839.04072545 -60217.61390333
entropy T*S EENTRO = 0.00024512
eigenvalues EBANDS = -2375.27380874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03352522 eV
energy without entropy = -417.03377035 energy(sigma->0) = -417.03360693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 123) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8288
total energy-change (2. order) : 0.5137566E-03 (-0.9466674E-05)
number of electron 674.0000009 magnetization 0.0068180
augmentation part 200.1727732 magnetization 0.0042303
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.590405 electrons x Angstroem
Tr[quadrupol] -14416.328362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010198 eV
added-field ion interaction -27.870782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56355E-02 rms(broyden)= 0.56347E-02
rms(prec ) = 0.62855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7555
3.6295 3.4444 2.0642 2.0642 1.4765 1.4765 0.8803 0.8803 1.0868 1.0868
1.1732 1.0532 1.0532 0.9350 0.6848 0.6848 0.6941 0.6941 0.0110 0.0411
0.5924 0.4850 0.4850 0.5435 0.4064 0.4064 0.1648 0.1685 0.1756 0.1868
0.1948 0.3805 0.3596 0.2317 0.2462 0.2558 0.2558 0.2723 0.3188 0.3188
0.3233 0.3004 0.3004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.77130193
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402766.83430671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44667010
PAW double counting = 61839.17096583 -60217.74549004
entropy T*S EENTRO = 0.00023983
eigenvalues EBANDS = -2380.05000707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03301147 eV
energy without entropy = -417.03325129 energy(sigma->0) = -417.03309141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 124) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6834
total energy-change (2. order) : 0.3206494E-03 (-0.1669847E-05)
number of electron 674.0000009 magnetization 0.0037290
augmentation part 200.1731605 magnetization 0.0016544
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.587918 electrons x Angstroem
Tr[quadrupol] -14416.372172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010112 eV
added-field ion interaction -25.999275 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45153E-02 rms(broyden)= 0.45149E-02
rms(prec ) = 0.50724E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7692
4.1473 3.3694 2.2551 2.0270 1.6053 1.3966 1.3091 0.8854 0.8854 1.0990
1.0990 1.0210 1.0210 0.9360 0.7692 0.7692 0.6959 0.6959 0.0089 0.0421
0.5896 0.5556 0.4897 0.4897 0.4776 0.1640 0.1689 0.1741 0.1847 0.1894
0.3837 0.3837 0.3821 0.2310 0.2440 0.2523 0.2687 0.2766 0.3295 0.3295
0.3021 0.3021 0.3235 0.3154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.64289487
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402766.00091821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44670215
PAW double counting = 61839.24530264 -60217.82096185
entropy T*S EENTRO = 0.00023436
eigenvalues EBANDS = -2382.75355942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03269082 eV
energy without entropy = -417.03292518 energy(sigma->0) = -417.03276894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 125) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6358
total energy-change (2. order) : 0.1199719E-03 (-0.1382257E-05)
number of electron 674.0000009 magnetization -0.0023323
augmentation part 200.1735769 magnetization -0.0040221
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.585695 electrons x Angstroem
Tr[quadrupol] -14416.514286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010036 eV
added-field ion interaction -22.405996 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36365E-02 rms(broyden)= 0.36362E-02
rms(prec ) = 0.41760E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7391
3.6270 2.8931 1.9609 1.7381 1.4816 0.9245 0.9245 1.1609 1.1609 1.1479
1.0055 1.0055 0.8529 0.7964 0.0084 0.7100 0.7100 0.6403 0.6403 0.0397
0.5296 0.5296 0.4761 0.3938 0.3836 0.1704 0.1753 0.1753 0.1839 0.2048
0.3423 0.3330 0.2346 0.3113 0.3113 0.2922 0.2887 0.2627 0.2646 0.2740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.23624957
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402765.33235931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44654113
PAW double counting = 61839.25787220 -60217.83436312
entropy T*S EENTRO = 0.00023331
eigenvalues EBANDS = -2387.01435928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03257085 eV
energy without entropy = -417.03280416 energy(sigma->0) = -417.03264862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 126) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7013
total energy-change (2. order) : 0.2084181E-03 (-0.4975850E-05)
number of electron 674.0000009 magnetization -0.0007080
augmentation part 200.1739099 magnetization -0.0020127
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.582993 electrons x Angstroem
Tr[quadrupol] -14416.565765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009943 eV
added-field ion interaction -20.563201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34287E-02 rms(broyden)= 0.34280E-02
rms(prec ) = 0.39932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7485
3.6393 2.9141 1.9543 1.7350 1.7350 0.9382 0.9382 1.1770 1.1770 1.1906
1.1906 0.9980 0.7981 0.7981 0.8070 0.8016 0.0076 0.0429 0.6388 0.6388
0.5473 0.5216 0.5216 0.4412 0.1697 0.1760 0.1760 0.1815 0.2021 0.3772
0.3682 0.2351 0.3316 0.3316 0.3050 0.3050 0.2904 0.2904 0.2737 0.2612
0.2636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.07913779
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402764.67328884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44610281
PAW double counting = 61839.23064561 -60217.80796760
entropy T*S EENTRO = 0.00023303
eigenvalues EBANDS = -2389.51483988
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03236243 eV
energy without entropy = -417.03259546 energy(sigma->0) = -417.03244011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 127) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5824
total energy-change (2. order) :-0.2045493E-03 (-0.5235767E-06)
number of electron 674.0000009 magnetization -0.0000544
augmentation part 200.1741734 magnetization -0.0015601
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.581180 electrons x Angstroem
Tr[quadrupol] -14416.450097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009881 eV
added-field ion interaction -22.233279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31648E-02 rms(broyden)= 0.31645E-02
rms(prec ) = 0.36196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7556
3.6443 2.8814 2.1245 1.9729 1.7306 0.9220 0.9220 1.2071 1.2071 1.2043
1.2043 0.9835 0.8606 0.8606 0.8038 0.7882 0.7060 0.0074 0.6342 0.0445
0.5532 0.5243 0.5243 0.4758 0.4224 0.1694 0.1755 0.1755 0.1814 0.2024
0.3768 0.3679 0.3399 0.3335 0.2350 0.3102 0.3000 0.2590 0.2747 0.2747
0.2649 0.2832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.40912129
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402764.20488991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44599152
PAW double counting = 61839.24743738 -60217.82514246
entropy T*S EENTRO = 0.00022662
eigenvalues EBANDS = -2388.31292606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03256698 eV
energy without entropy = -417.03279360 energy(sigma->0) = -417.03264252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 128) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5661
total energy-change (2. order) :-0.2918886E-03 (-0.4070426E-06)
number of electron 674.0000009 magnetization -0.0003721
augmentation part 200.1744682 magnetization -0.0017482
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.579657 electrons x Angstroem
Tr[quadrupol] -14416.602750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009830 eV
added-field ion interaction -18.716045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28128E-02 rms(broyden)= 0.28126E-02
rms(prec ) = 0.31819E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7687
3.6425 2.7337 2.7337 1.9396 1.7678 1.4420 0.9523 0.9523 1.1525 1.1525
1.1715 1.0229 1.0229 0.7953 0.7953 0.7973 0.7973 0.0074 0.0445 0.6347
0.6347 0.5286 0.5286 0.5337 0.4336 0.1694 0.1754 0.1754 0.1819 0.1974
0.3779 0.3695 0.3440 0.2359 0.3242 0.3242 0.3047 0.2959 0.2959 0.2591
0.2714 0.2714 0.2654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.92640722
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402763.81933699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44592583
PAW double counting = 61839.26356616 -60217.84144355
entropy T*S EENTRO = 0.00022475
eigenvalues EBANDS = -2392.21581695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03285887 eV
energy without entropy = -417.03308362 energy(sigma->0) = -417.03293378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 129) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6024
total energy-change (2. order) :-0.3194248E-03 (-0.5151557E-06)
number of electron 674.0000009 magnetization 0.0003775
augmentation part 200.1748177 magnetization -0.0006534
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.578167 electrons x Angstroem
Tr[quadrupol] -14416.667233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009779 eV
added-field ion interaction -16.942935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25609E-02 rms(broyden)= 0.25606E-02
rms(prec ) = 0.28611E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7853
3.6333 3.3548 2.8664 1.9353 1.7331 1.5232 0.9260 0.9260 1.1384 1.1384
1.1513 1.1513 1.1261 0.8562 0.8562 0.7913 0.7400 0.0082 0.0471 0.6689
0.6483 0.5433 0.5433 0.5509 0.4692 0.4241 0.1690 0.1755 0.1755 0.1809
0.1941 0.3747 0.3688 0.2312 0.3398 0.3312 0.3142 0.3045 0.2922 0.2922
0.2562 0.2720 0.2649 0.2649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.69956758
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402763.43511640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44594677
PAW double counting = 61839.27797898 -60217.85582844
entropy T*S EENTRO = 0.00022145
eigenvalues EBANDS = -2394.37356289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03317829 eV
energy without entropy = -417.03339974 energy(sigma->0) = -417.03325211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 130) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5628
total energy-change (2. order) :-0.2496853E-03 (-0.5564009E-06)
number of electron 674.0000009 magnetization 0.0005828
augmentation part 200.1751429 magnetization -0.0003965
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.576472 electrons x Angstroem
Tr[quadrupol] -14416.730311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009722 eV
added-field ion interaction -15.173278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21735E-02 rms(broyden)= 0.21731E-02
rms(prec ) = 0.24389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7746
3.4875 3.4875 2.0681 1.6788 1.5626 1.5626 1.3090 0.8820 0.8820 1.1212
1.1212 0.8775 0.8775 0.8195 0.7512 0.7512 0.6949 0.6949 0.0089 0.0440
0.5819 0.5392 0.4743 0.4002 0.3907 0.1730 0.1804 0.1849 0.1934 0.3544
0.2361 0.2361 0.3262 0.3262 0.3165 0.3026 0.2671 0.2671 0.2771 0.2749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.46928127
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402763.02996845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44589878
PAW double counting = 61839.30777161 -60217.88590204
entropy T*S EENTRO = 0.00021893
eigenvalues EBANDS = -2396.54834273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03342798 eV
energy without entropy = -417.03364691 energy(sigma->0) = -417.03350095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 131) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5640
total energy-change (2. order) :-0.2109192E-03 (-0.5353626E-06)
number of electron 674.0000009 magnetization 0.0011321
augmentation part 200.1754560 magnetization 0.0003000
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.574907 electrons x Angstroem
Tr[quadrupol] -14416.706478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009669 eV
added-field ion interaction -15.132087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18540E-02 rms(broyden)= 0.18536E-02
rms(prec ) = 0.21316E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7910
3.7922 3.7922 2.1521 1.6760 1.6150 1.6150 0.9398 0.9398 1.2365 1.1629
1.1629 0.8972 0.8972 0.7966 0.7966 0.8114 0.6965 0.6965 0.0086 0.0443
0.5939 0.5687 0.4772 0.4358 0.3917 0.1730 0.1802 0.1903 0.1840 0.3598
0.2335 0.2335 0.3411 0.3302 0.3187 0.3187 0.2910 0.2766 0.2747 0.2630
0.2655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.51052494
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402762.63024025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44578209
PAW double counting = 61839.32545466 -60217.90384174
entropy T*S EENTRO = 0.00021567
eigenvalues EBANDS = -2396.98914893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03363890 eV
energy without entropy = -417.03385457 energy(sigma->0) = -417.03371079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 132) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4921
total energy-change (2. order) :-0.1394573E-03 (-0.3599590E-06)
number of electron 674.0000009 magnetization 0.0007896
augmentation part 200.1756663 magnetization -0.0000026
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.573871 electrons x Angstroem
Tr[quadrupol] -14416.779022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009634 eV
added-field ion interaction -13.392612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15342E-02 rms(broyden)= 0.15338E-02
rms(prec ) = 0.17834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8160
4.8270 3.6267 2.1714 1.7554 1.7554 1.4810 1.4810 1.4254 0.9255 0.9255
1.1257 0.9958 0.8480 0.8158 0.8158 0.8069 0.6844 0.6844 0.6500 0.0091
0.0441 0.5696 0.5033 0.4404 0.3937 0.3837 0.1730 0.1787 0.1907 0.1843
0.2063 0.3529 0.2289 0.3299 0.3215 0.3139 0.3040 0.2795 0.2745 0.2591
0.2689 0.2629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.25003484
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402762.38751361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44564784
PAW double counting = 61839.34112532 -60217.91973259
entropy T*S EENTRO = 0.00021351
eigenvalues EBANDS = -2398.97116832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03377835 eV
energy without entropy = -417.03399187 energy(sigma->0) = -417.03384952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 133) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4900
total energy-change (2. order) :-0.7861858E-04 (-0.2826406E-06)
number of electron 674.0000009 magnetization 0.0003190
augmentation part 200.1758190 magnetization -0.0002614
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.573052 electrons x Angstroem
Tr[quadrupol] -14416.854344
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009607 eV
added-field ion interaction -11.663737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13453E-02 rms(broyden)= 0.13449E-02
rms(prec ) = 0.15503E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8415
5.8840 3.6510 2.2018 1.9027 1.7457 1.5458 1.5458 1.3968 0.9287 0.9287
1.1180 1.0229 0.8430 0.8430 0.8044 0.8044 0.6940 0.6940 0.0100 0.6479
0.5712 0.5712 0.0438 0.4608 0.4608 0.3920 0.1724 0.1799 0.1851 0.1851
0.1924 0.3692 0.3479 0.2304 0.3242 0.3242 0.3131 0.3037 0.2601 0.2633
0.2633 0.2797 0.2766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.97893749
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402762.20125986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44558098
PAW double counting = 61839.37488230 -60217.95369231
entropy T*S EENTRO = 0.00021515
eigenvalues EBANDS = -2400.88613538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03385697 eV
energy without entropy = -417.03407212 energy(sigma->0) = -417.03392869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 134) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3691
total energy-change (2. order) :-0.2095157E-04 (-0.1041037E-06)
number of electron 674.0000009 magnetization -0.0003273
augmentation part 200.1758546 magnetization -0.0007789
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.572666 electrons x Angstroem
Tr[quadrupol] -14416.849860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009594 eV
added-field ion interaction -11.655876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13103E-02 rms(broyden)= 0.13099E-02
rms(prec ) = 0.14690E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8731
6.9407 3.7174 2.3780 2.0771 1.7264 1.5725 1.5725 1.3953 0.9309 0.9309
1.0601 1.0601 0.8800 0.8800 0.8163 0.8163 0.7304 0.7304 0.6437 0.6437
0.0100 0.0463 0.5782 0.5203 0.4980 0.4365 0.3882 0.1728 0.1728 0.1922
0.1852 0.1852 0.3587 0.2290 0.3439 0.3253 0.3128 0.3128 0.3024 0.2605
0.2643 0.2643 0.2806 0.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.98681154
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402762.13640995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44553609
PAW double counting = 61839.40242543 -60217.98130762
entropy T*S EENTRO = 0.00021422
eigenvalues EBANDS = -2400.95876229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03387792 eV
energy without entropy = -417.03409214 energy(sigma->0) = -417.03394933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 135) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3690
total energy-change (2. order) :-0.1673966E-04 (-0.7546233E-07)
number of electron 674.0000009 magnetization -0.0000806
augmentation part 200.1759148 magnetization -0.0003855
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.572112 electrons x Angstroem
Tr[quadrupol] -14416.929968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009575 eV
added-field ion interaction -9.937638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13360E-02 rms(broyden)= 0.13355E-02
rms(prec ) = 0.14893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8782
7.1138 3.3094 2.3357 1.8303 1.5007 1.5007 1.5041 1.3881 1.2019 0.9181
0.9181 0.9143 0.9143 0.7416 0.7416 0.7039 0.7039 0.0114 0.6013 0.0529
0.5289 0.5237 0.4863 0.4078 0.1721 0.1792 0.1792 0.1910 0.3634 0.3606
0.2280 0.2353 0.3316 0.3153 0.3010 0.3010 0.2961 0.2716 0.2716 0.2779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.70506796
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402762.03632010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44550319
PAW double counting = 61839.43635669 -60218.01530838
entropy T*S EENTRO = 0.00021539
eigenvalues EBANDS = -2402.77702407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03389466 eV
energy without entropy = -417.03411006 energy(sigma->0) = -417.03396646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 136) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3325
total energy-change (2. order) : 0.1674416E-06 (-0.4966556E-07)
number of electron 674.0000009 magnetization -0.0000806
augmentation part 200.1759148 magnetization -0.0003855
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.571727 electrons x Angstroem
Tr[quadrupol] -14417.011013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009563 eV
added-field ion interaction -8.225141 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.41757749
Ewald energy TEWEN = 352726.25698134
-Hartree energ DENC = -402761.94018017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44554354
PAW double counting = 61839.44669804 -60218.02568827
entropy T*S EENTRO = 0.00021493
eigenvalues EBANDS = -2404.58567470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03389450 eV
energy without entropy = -417.03410943 energy(sigma->0) = -417.03396614
--------------------------------------------------------------------------------------------------------
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 -73.6373 2 -73.6285 3 -73.6295 4 -73.6309 5 -73.6403
6 -73.6354 7 -73.6355 8 -73.6388 9 -73.6393 10 -73.6274
11 -73.6369 12 -73.6224 13 -73.6349 14 -73.6210 15 -73.6444
16 -73.6344 17 -74.1485 18 -74.1625 19 -74.1526 20 -74.1489
21 -74.1422 22 -74.1546 23 -74.1521 24 -74.1713 25 -74.1559
26 -74.1452 27 -74.1475 28 -74.1467 29 -74.1511 30 -74.1520
31 -74.1497 32 -74.1660 33 -74.2055 34 -74.1472 35 -74.1765
36 -74.1596 37 -74.1384 38 -74.1430 39 -74.1470 40 -74.1435
41 -74.1633 42 -74.1483 43 -74.1518 44 -74.1540 45 -74.1406
46 -74.1522 47 -74.1660 48 -74.1381 49 -73.7917 50 -73.5978
51 -73.6566 52 -73.6199 53 -73.6694 54 -73.6251 55 -73.6508
56 -73.6405 57 -73.6265 58 -73.6453 59 -73.6353 60 -73.6479
61 -73.6641 62 -73.6795 63 -73.6387 64 -73.6466 65 -40.0591
66 -39.5662 67 -39.3412 68 -39.6968 69 -76.7532 70 -75.9781
71 -77.5379 72 -77.2229 73 -95.4820
E-fermi : 0.0154 XC(G=0): -5.1419 alpha+bet : -5.3960
Fermi energy: 0.0154033026
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2677 1.00000
2 -21.7719 1.00000
3 -21.0723 1.00000
4 -20.4408 1.00000
5 -11.1945 1.00000
6 -9.5893 1.00000
7 -8.8205 1.00000
8 -8.3105 1.00000
9 -8.2190 1.00000
10 -7.7538 1.00000
11 -7.7520 1.00000
12 -7.7515 1.00000
13 -7.7446 1.00000
14 -7.7408 1.00000
15 -7.7403 1.00000
16 -7.5625 1.00000
17 -7.4477 1.00000
18 -7.3224 1.00000
19 -7.1130 1.00000
20 -7.0619 1.00000
21 -6.8199 1.00000
22 -6.8189 1.00000
23 -6.8159 1.00000
24 -6.6796 1.00000
25 -6.6763 1.00000
26 -6.6743 1.00000
27 -6.6716 1.00000
28 -6.6662 1.00000
29 -6.6573 1.00000
30 -6.6543 1.00000
31 -6.6508 1.00000
32 -6.6494 1.00000
33 -6.2336 1.00000
34 -6.2134 1.00000
35 -6.2108 1.00000
36 -6.1219 1.00000
37 -5.9224 1.00000
38 -5.9198 1.00000
39 -5.9151 1.00000
40 -5.9109 1.00000
41 -5.9071 1.00000
42 -5.9052 1.00000
43 -5.9023 1.00000
44 -5.9005 1.00000
45 -5.8998 1.00000
46 -5.8978 1.00000
47 -5.8955 1.00000
48 -5.8930 1.00000
49 -5.8898 1.00000
50 -5.8895 1.00000
51 -5.8743 1.00000
52 -5.8099 1.00000
53 -5.8039 1.00000
54 -5.7934 1.00000
55 -5.7483 1.00000
56 -5.7447 1.00000
57 -5.7428 1.00000
58 -5.7404 1.00000
59 -5.7378 1.00000
60 -5.7286 1.00000
61 -5.5641 1.00000
62 -5.5521 1.00000
63 -5.5489 1.00000
64 -5.5479 1.00000
65 -5.5421 1.00000
66 -5.5391 1.00000
67 -5.4310 1.00000
68 -5.4238 1.00000
69 -5.4208 1.00000
70 -5.4191 1.00000
71 -5.4170 1.00000
72 -5.4150 1.00000
73 -5.0852 1.00000
74 -5.0800 1.00000
75 -5.0746 1.00000
76 -5.0731 1.00000
77 -5.0718 1.00000
78 -5.0701 1.00000
79 -5.0047 1.00000
80 -4.9818 1.00000
81 -4.9765 1.00000
82 -4.9599 1.00000
83 -4.9237 1.00000
84 -4.9170 1.00000
85 -4.9092 1.00000
86 -4.9069 1.00000
87 -4.9037 1.00000
88 -4.8785 1.00000
89 -4.8740 1.00000
90 -4.8710 1.00000
91 -4.8674 1.00000
92 -4.8649 1.00000
93 -4.8618 1.00000
94 -4.7778 1.00000
95 -4.6688 1.00000
96 -4.5905 1.00000
97 -4.4752 1.00000
98 -4.4623 1.00000
99 -4.4584 1.00000
100 -4.4572 1.00000
101 -4.4509 1.00000
102 -4.4272 1.00000
103 -4.4125 1.00000
104 -4.4088 1.00000
105 -4.4072 1.00000
106 -4.4014 1.00000
107 -4.3990 1.00000
108 -4.3980 1.00000
109 -4.3958 1.00000
110 -4.3933 1.00000
111 -4.3923 1.00000
112 -4.3901 1.00000
113 -4.3834 1.00000
114 -4.3059 1.00000
115 -4.2706 1.00000
116 -4.2662 1.00000
117 -4.2638 1.00000
118 -4.2617 1.00000
119 -4.2572 1.00000
120 -4.2189 1.00000
121 -4.0231 1.00000
122 -4.0014 1.00000
123 -3.9856 1.00000
124 -3.9745 1.00000
125 -3.9713 1.00000
126 -3.9639 1.00000
127 -3.9624 1.00000
128 -3.9582 1.00000
129 -3.9572 1.00000
130 -3.9265 1.00000
131 -3.8870 1.00000
132 -3.8854 1.00000
133 -3.8823 1.00000
134 -3.8432 1.00000
135 -3.8274 1.00000
136 -3.8212 1.00000
137 -3.8184 1.00000
138 -3.8078 1.00000
139 -3.8054 1.00000
140 -3.8020 1.00000
141 -3.6863 1.00000
142 -3.6745 1.00000
143 -3.6714 1.00000
144 -3.6688 1.00000
145 -3.6644 1.00000
146 -3.6590 1.00000
147 -3.6523 1.00000
148 -3.6500 1.00000
149 -3.6445 1.00000
150 -3.5405 1.00000
151 -3.5393 1.00000
152 -3.4470 1.00000
153 -3.4412 1.00000
154 -3.4395 1.00000
155 -3.4369 1.00000
156 -3.4286 1.00000
157 -3.4253 1.00000
158 -3.3599 1.00000
159 -3.3479 1.00000
160 -3.3432 1.00000
161 -3.3346 1.00000
162 -3.2049 1.00000
163 -3.1871 1.00000
164 -3.1863 1.00000
165 -3.1837 1.00000
166 -3.1811 1.00000
167 -3.1712 1.00000
168 -3.1683 1.00000
169 -3.0885 1.00000
170 -3.0841 1.00000
171 -3.0826 1.00000
172 -3.0767 1.00000
173 -3.0681 1.00000
174 -3.0659 1.00000
175 -3.0530 1.00000
176 -3.0243 1.00000
177 -3.0215 1.00000
178 -3.0113 1.00000
179 -3.0032 1.00000
180 -2.9966 1.00000
181 -2.9913 1.00000
182 -2.9892 1.00000
183 -2.9871 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| 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) -37.69932
E6 (eV) : -19.9318
E8 (eV) : -17.7676
% 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 388363.96722387591.43172************ -486.33529 -172.09440 51.66698
Hartree398692.56386398090.89823************ -304.57584 -119.30082 84.53752
E(xc) -2990.54546 -2991.17135 -3010.01024 -0.70136 -0.21346 -0.14209
Local ************************805054.44158 771.51355 294.47026 -134.62586
n-local 307.35180 307.57071 245.05825 -0.66590 -0.91251 -1.13650
augment 3335.89194 3335.83018 3451.77060 0.67785 -0.30158 -0.51119
Kinetic 9845.40101 9849.56500 10189.66285 19.47650 -2.92130 -1.80849
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.66911 -39.61764 -26.65365 0.02485 0.02074 -0.01995
-------------------------------------------------------------------------------------
Total -66.19616 -67.09946 3.27593 -0.58564 -1.25307 -2.03957
in kB -34.29338 -34.76135 1.69712 -0.30340 -0.64916 -1.05661
external pressure = -22.45 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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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00379 6.36652 0.01730 0.001357 -0.002708 -0.009408
9.61958 8.76647 0.01359 -0.003516 0.000895 -0.006829
8.23339 6.36692 0.01300 0.000068 -0.000122 -0.014140
6.84544 8.76758 0.01928 -0.000391 -0.000011 -0.011803
12.38966 3.96423 0.01831 0.003774 -0.004962 -0.008417
11.00561 1.56226 0.02741 0.003110 -0.004065 -0.005138
9.61952 3.96393 0.01716 0.000962 -0.003374 -0.013256
2.69129 1.56657 0.02285 0.000198 -0.000460 -0.009080
15.16102 8.76646 0.02404 0.001886 -0.001499 -0.011667
13.77292 6.36733 0.01418 0.000962 -0.003120 -0.002856
12.38896 8.76493 0.02074 0.002360 -0.003628 -0.000669
5.45932 6.36672 0.01078 -0.000499 0.001806 -0.010239
8.23215 1.56145 0.02378 0.002233 -0.005214 -0.006667
6.84732 3.96322 0.01450 -0.000564 -0.001942 -0.017070
5.46091 1.56332 0.02741 -0.001211 -0.002297 0.001737
4.07448 3.96378 0.01718 -0.000628 -0.001335 0.000328
12.39020 7.16200 2.31694 0.001675 0.000289 -0.009952
11.00781 4.75963 2.31075 0.002959 0.003697 -0.021723
9.62126 7.16574 2.30925 0.004450 0.002420 -0.021754
13.77768 4.76181 2.30971 0.007176 0.000403 -0.006782
11.00619 9.56233 2.32165 0.004217 0.006485 -0.011851
4.08401 2.36679 2.32799 0.014676 0.010954 0.018057
8.23750 9.56976 2.31073 0.001901 0.008787 -0.015780
12.39898 2.36230 2.32251 0.007896 0.004253 -0.012274
8.23471 4.76111 2.30303 0.001047 -0.002868 -0.021041
6.84661 7.16359 2.30361 0.003285 -0.001656 -0.028896
5.46234 4.76094 2.30470 0.002956 -0.005586 -0.008948
15.16107 7.16098 2.31022 -0.000500 -0.001448 -0.015557
9.62078 2.35859 2.31646 -0.004613 0.006989 -0.017849
13.77517 9.56235 2.32322 -0.000598 0.002215 -0.009295
6.84803 2.36236 2.32047 -0.003158 0.010510 -0.004435
16.54967 9.56125 2.32588 -0.000462 0.008326 -0.019706
5.47040 3.16218 4.58714 0.037984 0.025204 0.054065
4.07294 5.55774 4.55389 -0.000844 0.002931 -0.010595
2.69563 3.15887 4.58430 0.015202 0.004624 -0.007374
12.38876 5.55451 4.56797 0.005781 0.003900 -0.016890
6.84740 0.75944 4.58571 0.000008 0.001756 -0.010639
11.00547 7.96229 4.57755 0.005313 0.008460 -0.022345
4.07738 0.76364 4.58279 0.005542 0.010357 -0.016560
13.77768 7.96546 4.57329 0.006080 0.007208 -0.013953
9.62726 5.55875 4.55463 0.010114 0.000511 -0.040256
8.23960 3.15537 4.56223 0.001098 -0.000247 -0.021689
6.85353 5.56132 4.54312 0.000101 0.018165 -0.034153
11.01406 3.14819 4.56801 0.009567 0.001548 -0.040867
8.23329 7.97970 4.55118 -0.002958 0.026680 -0.054952
1.30652 0.76235 4.58333 0.006385 0.010270 -0.014562
5.46252 7.96460 4.56923 0.003951 0.020685 -0.041984
9.62148 0.75874 4.58434 0.002269 0.011427 -0.019298
6.84748 3.95593 6.83960 -0.005489 0.005820 0.016927
5.45817 1.54810 6.88811 -0.009703 -0.021716 0.007799
4.05826 3.96309 6.86500 -0.023101 0.023705 0.035025
8.23633 1.55299 6.87960 0.011591 -0.009629 -0.012024
5.46410 6.37543 6.81517 -0.018023 0.048706 -0.034601
15.15979 8.76096 6.88518 0.003614 0.015402 -0.007199
13.76241 6.36800 6.84509 0.003224 0.010758 0.007755
12.38963 8.76115 6.88432 0.005644 0.007537 -0.002612
2.68637 1.55354 6.88705 0.010829 0.011883 -0.002397
12.38638 3.95708 6.87528 0.018267 0.010395 -0.005104
11.00501 1.55435 6.88661 0.014901 0.003919 -0.013080
9.64446 3.95457 6.83588 0.059350 0.008384 -0.047032
9.62127 8.76506 6.87649 0.015461 0.028170 -0.006955
8.25879 6.39474 6.80174 0.058823 0.058672 -0.006207
6.85118 8.76469 6.87629 -0.000782 0.027082 -0.010460
11.00772 6.36157 6.87286 0.021143 0.010618 -0.009966
8.23109 3.93270 9.27968 -0.584339 0.334917 -0.037150
8.13170 5.38903 8.76786 -0.946688 -0.605545 0.295455
5.57895 4.84713 9.50061 -0.295309 0.110375 -0.068264
4.67644 6.10084 9.46701 -0.162842 -0.277541 -0.067764
7.53114 4.63152 9.13431 1.141597 0.145204 -0.838125
4.63968 5.12435 9.35246 0.396831 0.121873 0.283103
8.71943 3.65912 11.16544 1.460396 -0.374847 -0.529950
6.58226 4.90847 11.55063 0.541631 -0.455468 0.605572
7.54968 3.88755 11.94815 -1.875625 0.586114 1.092268
-----------------------------------------------------------------------------------
total drift: 0.000046 -0.000680 0.010340
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.7332107232 eV
energy without entropy= -454.7334256574 energy(sigma->0) = -454.73328237
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.375 0.214 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.791
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.202 7.792
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.203 7.791
13 0.375 0.214 7.203 7.792
14 0.375 0.213 7.203 7.792
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.837
19 0.365 0.273 7.197 7.836
20 0.366 0.274 7.198 7.837
21 0.365 0.272 7.198 7.836
22 0.366 0.273 7.198 7.837
23 0.365 0.273 7.197 7.836
24 0.366 0.274 7.195 7.835
25 0.366 0.274 7.197 7.837
26 0.365 0.274 7.199 7.837
27 0.365 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.198 7.836
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.836
32 0.366 0.273 7.195 7.834
33 0.367 0.277 7.188 7.831
34 0.366 0.274 7.200 7.840
35 0.366 0.275 7.193 7.834
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.198 7.836
41 0.367 0.275 7.198 7.840
42 0.366 0.274 7.198 7.839
43 0.367 0.275 7.200 7.842
44 0.366 0.275 7.199 7.840
45 0.366 0.274 7.202 7.843
46 0.366 0.274 7.198 7.837
47 0.366 0.275 7.196 7.836
48 0.365 0.273 7.199 7.837
49 0.360 0.224 7.201 7.785
50 0.374 0.212 7.208 7.794
51 0.363 0.212 7.208 7.783
52 0.375 0.214 7.207 7.796
53 0.372 0.217 7.216 7.805
54 0.375 0.214 7.204 7.793
55 0.376 0.216 7.207 7.800
56 0.376 0.215 7.202 7.793
57 0.375 0.214 7.203 7.792
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.202 7.793
60 0.378 0.218 7.216 7.812
61 0.377 0.217 7.200 7.794
62 0.384 0.227 7.222 7.832
63 0.376 0.216 7.203 7.794
64 0.376 0.216 7.203 7.795
65 1.142 0.625 0.344 2.111
66 1.111 0.609 0.315 2.035
67 1.153 0.639 0.343 2.135
68 1.170 0.619 0.345 2.134
69 0.150 0.634 0.000 0.783
70 0.148 0.636 0.000 0.784
71 0.155 0.628 0.000 0.783
72 0.156 0.620 0.000 0.776
73 0.520 0.702 0.114 1.336
--------------------------------------------------
tot 29.40 21.35 462.33 513.07
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 -0.000 0.000 0.000 0.000
3 -0.000 0.000 0.000 0.000
4 0.000 -0.000 0.000 0.000
5 0.000 -0.000 0.000 0.000
6 -0.000 -0.000 0.000 0.000
7 0.000 0.000 0.000 0.000
8 -0.000 -0.000 0.000 0.000
9 0.000 0.000 0.000 0.000
10 -0.000 0.000 0.000 0.000
11 0.000 0.000 0.000 0.000
12 -0.000 0.000 0.000 0.000
13 0.000 0.000 0.000 0.000
14 -0.000 0.000 0.000 0.000
15 0.000 0.000 0.000 0.000
16 -0.000 -0.000 0.000 0.000
17 -0.000 -0.000 0.000 0.000
18 -0.000 -0.000 0.000 0.000
19 -0.000 -0.000 0.000 0.000
20 -0.000 -0.000 0.000 0.000
21 -0.000 -0.000 0.000 0.000
22 -0.000 -0.000 0.000 0.000
23 -0.000 -0.000 0.000 0.000
24 -0.000 -0.000 0.000 0.000
25 -0.000 -0.000 0.000 0.000
26 -0.000 -0.000 0.000 0.000
27 -0.000 -0.000 0.000 0.000
28 -0.000 -0.000 0.000 0.000
29 -0.000 -0.000 0.000 0.000
30 -0.000 -0.000 0.000 0.000
31 -0.000 -0.000 0.000 0.000
32 -0.000 -0.000 0.000 0.000
33 -0.000 -0.000 0.000 0.000
34 -0.000 -0.000 0.000 0.000
35 0.000 -0.000 0.000 0.000
36 0.000 -0.000 0.000 0.000
37 0.000 -0.000 0.000 0.000
38 0.000 -0.000 0.000 0.000
39 0.000 -0.000 0.000 0.000
40 0.000 -0.000 0.000 0.000
41 0.000 -0.000 0.000 0.000
42 -0.000 -0.000 0.000 0.000
43 -0.000 -0.000 0.000 0.000
44 0.000 -0.000 0.000 0.000
45 0.000 -0.000 0.000 0.000
46 0.000 -0.000 0.000 0.000
47 0.000 -0.000 0.000 0.000
48 0.000 -0.000 0.000 0.000
49 0.000 0.000 0.000 0.000
50 0.000 0.000 0.000 0.000
51 0.000 0.000 0.000 0.000
52 0.000 0.000 0.000 0.000
53 0.000 0.000 0.000 0.000
54 0.000 0.000 0.000 0.000
55 0.000 0.000 0.000 0.000
56 0.000 0.000 0.000 0.000
57 0.000 0.000 0.000 0.000
58 0.000 0.000 0.000 0.000
59 0.000 0.000 0.000 0.000
60 0.000 0.000 0.000 0.000
61 0.000 0.000 0.000 0.000
62 0.000 0.000 0.000 0.000
63 0.000 0.000 0.000 0.000
64 0.000 0.000 0.000 0.000
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 -0.000 -0.000 -0.000
--------------------------------------------------
tot -0.00 -0.00 0.00 0.00
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): 11752.455
User time (sec): 10951.303
System time (sec): 801.152
Elapsed time (sec): 11760.267
Maximum memory used (kb): 223756.
Average memory used (kb): N/A
Minor page faults: 346010
Major page faults: 7
Voluntary context switches: 5354