iterations/neb1_max2_image01_iter21_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 2024.09.28 21:11:36
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 10 2.77 11 2.77 3 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 25 2.80
19 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 16 2.77 10 2.77 1 2.77 18 2.79 20 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80
32 2.80
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 2 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80
20 2.80
11 0.661 0.913 0.001- 10 2.77 2 2.77 1 2.77 13 2.77 15 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 28 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 13 2.77 14 2.77 16 2.77 31 2.80 21 2.80
22 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 28 2.77 30 2.77 18 2.77
20 2.77 1 2.80 11 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 25 2.77 29 2.77 44 2.77
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.080- 34 2.75 24 2.77 36 2.77 18 2.77 28 2.77 22 2.77 27 2.77 17 2.77
35 2.78 16 2.79 5 2.79 10 2.80
21 0.495 0.996 0.080- 38 2.77 19 2.77 23 2.77 30 2.77 17 2.77 37 2.77 39 2.77 31 2.77
22 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.246 0.080- 27 2.76 31 2.76 33 2.76 35 2.76 39 2.77 20 2.77 23 2.77 24 2.77
21 2.77 15 2.80 16 2.81 8 2.81
23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 39 2.78 26 2.78
46 2.78 8 2.79 4 2.80 2 2.80
24 0.995 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 22 2.77 18 2.77 32 2.78
29 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 27 2.77 29 2.77 19 2.78
26 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 27 2.77 47 2.77 19 2.78 25 2.78
23 2.78 4 2.79 3 2.79 12 2.80
27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 28 2.77 26 2.77
33 2.79 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 20 2.77 17 2.77 47 2.77 40 2.77 26 2.77 30 2.77 32 2.77
27 2.77 9 2.79 10 2.80 12 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 31 2.77 25 2.77 48 2.78
24 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 21 2.77 37 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 22 2.76 33 2.77 27 2.77 30 2.77 25 2.77 21 2.77 29 2.77
37 2.77 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.75 48 2.77 26 2.77 29 2.77 46 2.77 28 2.77 30 2.77 23 2.78
24 2.78 6 2.80 9 2.80 4 2.80
33 0.329 0.329 0.158- 49 2.76 22 2.76 31 2.77 37 2.77 39 2.77 43 2.77 34 2.77 35 2.77
42 2.77 27 2.79 51 2.80 50 2.81
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 53 2.78
47 2.78 43 2.78 55 2.80 51 2.81
35 0.079 0.329 0.158- 22 2.76 39 2.77 34 2.77 44 2.77 24 2.77 46 2.77 36 2.77 33 2.77
51 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 20 2.77 34 2.77 44 2.77 35 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 39 2.77 33 2.77 38 2.77 30 2.77 21 2.77 42 2.77 31 2.77
48 2.78 52 2.80 56 2.80 50 2.80
38 0.578 0.829 0.158- 21 2.77 41 2.77 37 2.77 17 2.77 45 2.77 40 2.77 39 2.77 19 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.080 0.158- 45 2.76 35 2.77 22 2.77 37 2.77 46 2.77 21 2.77 33 2.77 38 2.77
23 2.78 61 2.80 50 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 47 2.77 28 2.77 38 2.77 34 2.78
55 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 36 2.76 19 2.76 62 2.76 25 2.77 38 2.77 43 2.77 42 2.77
44 2.78 60 2.79 45 2.80 64 2.82
42 0.579 0.329 0.157- 29 2.75 31 2.76 48 2.77 25 2.77 37 2.77 44 2.77 33 2.77 41 2.77
43 2.78 49 2.79 60 2.79 52 2.82
43 0.329 0.579 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.77 47 2.78 42 2.78 34 2.78
45 2.78 53 2.78 62 2.79 49 2.80
44 0.830 0.328 0.157- 24 2.75 46 2.75 29 2.76 48 2.77 35 2.77 36 2.77 60 2.77 42 2.77
18 2.77 41 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 46 2.75 39 2.76 19 2.76 62 2.76 26 2.77 47 2.77 38 2.77
43 2.78 41 2.80 63 2.82 61 2.82
46 0.078 0.079 0.158- 44 2.75 45 2.75 35 2.77 32 2.77 39 2.77 24 2.77 47 2.77 48 2.77
23 2.78 63 2.80 57 2.80 59 2.81
47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.76 45 2.77 46 2.77 28 2.77 40 2.77 26 2.77
43 2.78 34 2.78 63 2.81 54 2.82
48 0.828 0.079 0.158- 47 2.76 42 2.77 44 2.77 32 2.77 40 2.77 46 2.77 30 2.77 37 2.78
29 2.78 52 2.80 54 2.80 59 2.80
49 0.412 0.412 0.235- 66 2.72 33 2.76 52 2.78 50 2.78 42 2.79 53 2.79 51 2.79 60 2.80
43 2.80 62 2.81
50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 52 2.78 49 2.78 51 2.79 39 2.80 37 2.80
33 2.81
51 0.159 0.413 0.236- 58 2.76 57 2.77 55 2.77 35 2.78 49 2.79 50 2.79 53 2.79 33 2.80
34 2.81
52 0.662 0.162 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.79 48 2.80 37 2.80
42 2.82
53 0.161 0.664 0.235- 47 2.75 54 2.76 63 2.76 68 2.77 34 2.78 43 2.78 49 2.79 55 2.79
62 2.79 51 2.79
54 0.911 0.912 0.237- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.82
55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 51 2.77 58 2.78 40 2.78 36 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 64 2.77 61 2.77 52 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.162 0.237- 63 2.76 61 2.76 59 2.77 50 2.77 51 2.77 58 2.77 46 2.80 39 2.81
35 2.81
58 0.911 0.412 0.237- 60 2.74 51 2.76 59 2.77 64 2.77 57 2.77 55 2.78 35 2.80 44 2.80
36 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.664 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 52 2.79 41 2.79 42 2.79 49 2.80
62 2.80
61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80
45 2.82
62 0.412 0.666 0.234- 66 2.25 61 2.74 64 2.75 45 2.76 63 2.76 41 2.76 43 2.79 53 2.79
60 2.80 49 2.81
63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 53 2.76 61 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.663 0.237- 62 2.75 55 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81
41 2.82
65 0.540 0.405 0.320- 69 0.99 66 1.55
66 0.452 0.557 0.303- 69 0.95 65 1.55 62 2.25 49 2.72
67 0.251 0.503 0.327- 70 0.97 68 1.54
68 0.105 0.634 0.325- 70 0.97 67 1.54 53 2.77
69 0.443 0.484 0.317- 66 0.95 65 0.99
70 0.152 0.533 0.322- 68 0.97 67 0.97
71 0.596 0.385 0.382-
72 0.333 0.516 0.398-
73 0.475 0.407 0.408-
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)
0.660951830 0.663118630 0.000618930
0.411157630 0.913051100 0.000459770
0.411104700 0.663140270 0.000513470
0.160872960 0.913178540 0.000683590
0.911030530 0.412923930 0.000669580
0.911314650 0.162758360 0.000961950
0.661231290 0.412892990 0.000645170
0.161206940 0.163168100 0.000802690
0.910927940 0.913057690 0.000828020
0.910678550 0.663181050 0.000492860
0.660990210 0.912905330 0.000689020
0.160856980 0.663125790 0.000382860
0.661205600 0.162634110 0.000831060
0.411262970 0.412774480 0.000536520
0.411146310 0.162861220 0.000956340
0.161113490 0.412811130 0.000641240
0.744578270 0.745955200 0.079762920
0.745034910 0.495727100 0.079603760
0.494684120 0.746320310 0.079536330
0.994700320 0.495954760 0.079507310
0.494805770 0.995879500 0.079918030
0.245190350 0.246466910 0.080173430
0.244715110 0.996685590 0.079549470
0.995388710 0.246004000 0.079952850
0.494903440 0.495837450 0.079310240
0.244452970 0.746144060 0.079289520
0.244785040 0.495806900 0.079338840
0.994555830 0.745845930 0.079512660
0.745027010 0.245592320 0.079744020
0.744495830 0.995939270 0.079974730
0.494676470 0.245988560 0.079903690
0.994808650 0.995847400 0.080064560
0.328630110 0.329269440 0.157836010
0.077937970 0.578849460 0.156719860
0.078624680 0.328968190 0.157804210
0.828179730 0.578490080 0.157287620
0.578044700 0.079042860 0.157862410
0.578054530 0.829199660 0.157622570
0.328030700 0.079529350 0.157787860
0.827891890 0.829642930 0.157419510
0.579005710 0.578909420 0.156828460
0.579168590 0.328540290 0.157020190
0.328517000 0.579373650 0.156359470
0.829671570 0.327765200 0.157290400
0.326989360 0.831280990 0.156671620
0.078208070 0.079419280 0.157813120
0.077888970 0.829639700 0.157291400
0.828427570 0.078955430 0.157827400
0.411715960 0.411967070 0.235303980
0.411656640 0.161176730 0.237161650
0.159437660 0.412770420 0.236341080
0.662028380 0.161676620 0.236798270
0.160939070 0.663973230 0.234601400
0.911128970 0.912475090 0.237044460
0.909701420 0.663274750 0.235620750
0.661320990 0.912397350 0.237031330
0.161371160 0.161806610 0.237161030
0.911200800 0.412092130 0.236764920
0.911739410 0.161830210 0.237155820
0.663886260 0.411923730 0.235388970
0.411372480 0.913048170 0.236799820
0.412024570 0.665624860 0.234334500
0.161488990 0.912985960 0.236769600
0.661673360 0.662621950 0.236709070
0.539713900 0.404957340 0.319505880
0.451888540 0.557469930 0.302996980
0.250516420 0.502758650 0.326625530
0.104751820 0.633904250 0.325296690
0.443047590 0.483832590 0.316533460
0.152389070 0.533150490 0.321943310
0.595922690 0.385412520 0.382488520
0.333305080 0.516126010 0.398281000
0.474816350 0.406608860 0.407825820
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)
0.66095183 0.66311863 0.00061893
0.41115763 0.91305110 0.00045977
0.41110470 0.66314027 0.00051347
0.16087296 0.91317854 0.00068359
0.91103053 0.41292393 0.00066958
0.91131465 0.16275836 0.00096195
0.66123129 0.41289299 0.00064517
0.16120694 0.16316810 0.00080269
0.91092794 0.91305769 0.00082802
0.91067855 0.66318105 0.00049286
0.66099021 0.91290533 0.00068902
0.16085698 0.66312579 0.00038286
0.66120560 0.16263411 0.00083106
0.41126297 0.41277448 0.00053652
0.41114631 0.16286122 0.00095634
0.16111349 0.41281113 0.00064124
0.74457827 0.74595520 0.07976292
0.74503491 0.49572710 0.07960376
0.49468412 0.74632031 0.07953633
0.99470032 0.49595476 0.07950731
0.49480577 0.99587950 0.07991803
0.24519035 0.24646691 0.08017343
0.24471511 0.99668559 0.07954947
0.99538871 0.24600400 0.07995285
0.49490344 0.49583745 0.07931024
0.24445297 0.74614406 0.07928952
0.24478504 0.49580690 0.07933884
0.99455583 0.74584593 0.07951266
0.74502701 0.24559232 0.07974402
0.74449583 0.99593927 0.07997473
0.49467647 0.24598856 0.07990369
0.99480865 0.99584740 0.08006456
0.32863011 0.32926944 0.15783601
0.07793797 0.57884946 0.15671986
0.07862468 0.32896819 0.15780421
0.82817973 0.57849008 0.15728762
0.57804470 0.07904286 0.15786241
0.57805453 0.82919966 0.15762257
0.32803070 0.07952935 0.15778786
0.82789189 0.82964293 0.15741951
0.57900571 0.57890942 0.15682846
0.57916859 0.32854029 0.15702019
0.32851700 0.57937365 0.15635947
0.82967157 0.32776520 0.15729040
0.32698936 0.83128099 0.15667162
0.07820807 0.07941928 0.15781312
0.07788897 0.82963970 0.15729140
0.82842757 0.07895543 0.15782740
0.41171596 0.41196707 0.23530398
0.41165664 0.16117673 0.23716165
0.15943766 0.41277042 0.23634108
0.66202838 0.16167662 0.23679827
0.16093907 0.66397323 0.23460140
0.91112897 0.91247509 0.23704446
0.90970142 0.66327475 0.23562075
0.66132099 0.91239735 0.23703133
0.16137116 0.16180661 0.23716103
0.91120080 0.41209213 0.23676492
0.91173941 0.16183021 0.23715582
0.66388626 0.41192373 0.23538897
0.41137248 0.91304817 0.23679982
0.41202457 0.66562486 0.23433450
0.16148899 0.91298596 0.23676960
0.66167336 0.66262195 0.23670907
0.53971390 0.40495734 0.31950588
0.45188854 0.55746993 0.30299698
0.25051642 0.50275865 0.32662553
0.10475182 0.63390425 0.32529669
0.44304759 0.48383259 0.31653346
0.15238907 0.53315049 0.32194331
0.59592269 0.38541252 0.38248852
0.33330508 0.51612601 0.39828100
0.47481635 0.40660886 0.40782582
position of ions in cartesian coordinates (Angst):
11.00387082 6.36695773 0.01798141
9.61991569 8.76669346 0.01335743
8.23396084 6.36716551 0.01491754
6.84574124 8.76791708 0.01985994
12.38952651 3.96470419 0.01945291
11.00589637 1.56273033 0.02794697
9.61985601 3.96440711 0.01874374
2.69179918 1.56666447 0.02332008
15.16085526 8.76675674 0.02405598
13.77291181 6.36755706 0.01431877
12.38897625 8.76529385 0.02001769
5.45940933 6.36702648 0.01112301
8.23227377 1.56153734 0.02414430
6.84782550 3.96326924 0.01558720
5.46115061 1.56371795 0.02778398
4.07464660 3.96362113 0.01862957
12.39022906 7.16231608 2.31730519
11.00816499 4.75974184 2.31268120
9.62170178 7.16582170 2.31072220
13.77744224 4.76192773 2.30987910
11.00646922 9.56197337 2.32181151
4.08467752 2.36646103 2.32923149
8.23820781 9.56971307 2.31110395
12.39948498 2.36201639 2.32282311
8.23559432 4.76080137 2.30415374
6.84643721 7.16412943 2.30355177
5.46238748 4.76050805 2.30498464
15.16109933 7.16126692 2.31003453
9.62146793 2.35806362 2.31675609
13.77508908 9.56254725 2.32345878
6.84805327 2.36186814 2.32139489
16.54977280 9.56166516 2.32606855
5.46877735 3.16149255 4.58551673
4.07291306 5.55784422 4.55308988
2.69532239 3.15860008 4.58459287
12.38877561 5.55439362 4.56958468
6.84689340 0.75893291 4.58628372
11.00545859 7.96159080 4.57931579
4.07771022 0.76360396 4.58411786
13.77783745 7.96584687 4.57341640
9.62853296 5.55841993 4.55624498
8.24243021 3.15449159 4.56181520
6.85396332 5.56287725 4.54261969
11.01543482 3.14704953 4.56966545
8.23346211 7.98157477 4.55168840
1.30734174 0.76254712 4.58485172
5.46261279 7.96581586 4.56969450
9.62237837 0.75809344 4.58526659
6.84837191 3.95551686 6.83614809
5.45747070 1.54754426 6.89011788
4.05584117 3.96323025 6.86627834
8.23608805 1.55234397 6.87956082
5.46501719 6.37516320 6.81573644
15.15985445 8.76116288 6.88671323
13.76259789 6.36845672 6.84535102
12.38982761 8.76041646 6.88633177
2.68607252 1.55359207 6.89009987
12.38680324 3.95671763 6.87859192
11.00546048 1.55381867 6.88994851
9.64391835 3.95510073 6.83861725
9.62228147 8.76666533 6.87960585
8.25793254 6.39102139 6.80798236
6.85150355 8.76606802 6.87872788
11.00911703 6.36218884 6.87696934
8.22861409 3.88821268 9.28241635
8.10034899 5.35256788 8.80279299
5.56446739 4.82725553 9.48925935
4.67538895 6.08645479 9.45065334
7.59412540 4.64553627 9.19606038
4.64501498 5.11906389 9.35322957
8.74344956 3.70055238 11.11221393
6.55643820 4.95560272 11.57102356
7.51825661 3.90406981 11.84832360
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4620 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4225829E+04 (-0.2538559E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14409.304225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005132 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741338
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -403246.04120660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.73268421
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00067998
eigenvalues EBANDS = 2466.57681580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.82857521 eV
energy without entropy = 4225.82789523 energy(sigma->0) = 4225.82834855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4329714E+04 (-0.3927994E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14409.304225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005132 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741338
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -403246.04120660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.73268421
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00394808
eigenvalues EBANDS = -1863.13219812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.88506677 eV
energy without entropy = -103.88111869 energy(sigma->0) = -103.88375074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3231544E+03 (-0.3019325E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14409.304225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005132 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741338
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -403246.04120660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.73268421
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01021251
eigenvalues EBANDS = -2186.30076920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.03947726 eV
energy without entropy = -427.04968977 energy(sigma->0) = -427.04288143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.8469772E+01 (-0.8370826E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14409.304225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005132 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741338
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -403246.04120660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.73268421
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01107709
eigenvalues EBANDS = -2194.77140532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.50924879 eV
energy without entropy = -435.52032588 energy(sigma->0) = -435.51294115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11208
total energy-change (2. order) :-0.2909477E+00 (-0.2902082E+00)
number of electron 674.0000009 magnetization 69.8713890
augmentation part 188.3473568 magnetization 53.6368780
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14409.304225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99718E+01 rms(broyden)= 0.99714E+01
rms(prec ) = 0.10048E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741338
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -403246.04120660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.73268421
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01115007
eigenvalues EBANDS = -2195.06242595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.80019645 eV
energy without entropy = -435.81134652 energy(sigma->0) = -435.80391314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9708
total energy-change (2. order) : 0.4629410E+02 (-0.1117213E+02)
number of electron 674.0000009 magnetization 67.2301005
augmentation part 199.4392937 magnetization 50.5134126
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.851105 electrons x Angstroem
Tr[quadrupol] -14396.116668
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021192 eV
added-field ion interaction 9.695536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73495E+01 rms(broyden)= 0.73489E+01
rms(prec ) = 0.79124E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8916
0.8916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.32662615
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402406.78518099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28581670
PAW double counting = 52094.52833702 -50386.50093597
entropy T*S EENTRO = 0.00828692
eigenvalues EBANDS = -2912.41930900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.50609443 eV
energy without entropy = -389.51438135 energy(sigma->0) = -389.50885673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11371
total energy-change (2. order) :-0.4318097E+03 (-0.4595769E+02)
number of electron 674.0000008 magnetization 65.7464076
augmentation part 181.1078524 magnetization 46.0576889
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -6.650477 electrons x Angstroem
Tr[quadrupol] -14402.261370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.293908 eV
added-field ion interaction -353.554511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15155E+02 rms(broyden)= 0.15155E+02
rms(prec ) = 0.20505E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5937
1.0460 0.1414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 998.80386242
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -403214.84265873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.97347952
PAW double counting = 55909.37948376 -54233.10282098
entropy T*S EENTRO = -0.00255961
eigenvalues EBANDS = -2132.57485252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -821.31580139 eV
energy without entropy = -821.31324178 energy(sigma->0) = -821.31494818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10008
total energy-change (2. order) : 0.3242032E+03 (-0.1148842E+02)
number of electron 674.0000010 magnetization 62.8744068
augmentation part 195.6412522 magnetization 50.8640550
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.153969 electrons x Angstroem
Tr[quadrupol] -14411.011904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.135730 eV
added-field ion interaction 95.230085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91647E+01 rms(broyden)= 0.91644E+01
rms(prec ) = 0.10279E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6182
1.3770 0.3181 0.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1448.74663634
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402963.86748083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.56196799
PAW double counting = 57842.00522691 -56190.04609485
entropy T*S EENTRO = -0.00825485
eigenvalues EBANDS = -2484.55490376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.11263830 eV
energy without entropy = -497.10438345 energy(sigma->0) = -497.10988668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10156
total energy-change (2. order) : 0.7259108E+02 (-0.6629684E+01)
number of electron 674.0000009 magnetization 60.0628293
augmentation part 199.6239315 magnetization 50.0684279
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.536569 electrons x Angstroem
Tr[quadrupol] -14388.744508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008423 eV
added-field ion interaction -18.919743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60560E+01 rms(broyden)= 0.60557E+01
rms(prec ) = 0.82572E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7135
1.6905 0.6767 0.3676 0.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.72411615
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402338.23343115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.16966782
PAW double counting = 60680.00542242 -59058.59010909
entropy T*S EENTRO = -0.00183880
eigenvalues EBANDS = -2897.64564705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.52155496 eV
energy without entropy = -424.51971616 energy(sigma->0) = -424.52094202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10299
total energy-change (2. order) : 0.4370940E+02 (-0.3927635E+01)
number of electron 674.0000009 magnetization 58.0544456
augmentation part 200.1526220 magnetization 43.2695563
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -2.197843 electrons x Angstroem
Tr[quadrupol] -14416.538065
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.141316 eV
added-field ion interaction -103.727337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36822E+01 rms(broyden)= 0.36821E+01
rms(prec ) = 0.52843E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7137
1.8174 0.6395 0.6395 0.3504 0.1218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1249.78362832
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402998.32626656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.49579763
PAW double counting = 61237.62952487 -59609.99002183
entropy T*S EENTRO = -0.01019675
eigenvalues EBANDS = -2119.44488832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.81215788 eV
energy without entropy = -380.80196114 energy(sigma->0) = -380.80875897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10404
total energy-change (2. order) :-0.7007831E+01 (-0.2288792E+01)
number of electron 674.0000010 magnetization 56.2564910
augmentation part 200.2700703 magnetization 40.1442119
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.532792 electrons x Angstroem
Tr[quadrupol] -14429.334292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008304 eV
added-field ion interaction -26.734794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46143E+01 rms(broyden)= 0.46138E+01
rms(prec ) = 0.59765E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6859
2.1278 0.6808 0.4730 0.4730 0.1226 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.90918289
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -403198.42130219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.97447611
PAW double counting = 61768.25219732 -60142.50031945
entropy T*S EENTRO = -0.01506011
eigenvalues EBANDS = -2002.06942776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.81998843 eV
energy without entropy = -387.80492832 energy(sigma->0) = -387.81496839
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10007
total energy-change (2. order) : 0.1132665E+02 (-0.6433828E+00)
number of electron 674.0000010 magnetization 55.4477422
augmentation part 200.3505480 magnetization 39.4878619
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.081020 electrons x Angstroem
Tr[quadrupol] -14424.219333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000192 eV
added-field ion interaction -3.823730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31189E+01 rms(broyden)= 0.31188E+01
rms(prec ) = 0.40009E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6586
2.0256 0.5884 0.5884 0.5102 0.5102 0.1223 0.2652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.82835961
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -403087.70849816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.79164642
PAW double counting = 62520.10153899 -60902.99269648
entropy T*S EENTRO = 0.00154616
eigenvalues EBANDS = -2114.56549817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.49333689 eV
energy without entropy = -376.49488305 energy(sigma->0) = -376.49385227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10181
total energy-change (2. order) : 0.3078776E+01 (-0.3731947E+00)
number of electron 674.0000010 magnetization 54.6302203
augmentation part 201.1517596 magnetization 38.5562815
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.322822 electrons x Angstroem
Tr[quadrupol] -14415.126058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003049 eV
added-field ion interaction 12.346079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21918E+01 rms(broyden)= 0.21918E+01
rms(prec ) = 0.28390E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6266
2.0517 0.6177 0.6177 0.5555 0.1224 0.4007 0.4007 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.99531169
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402868.30819759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.10837478
PAW double counting = 62224.01909835 -60605.81073975
entropy T*S EENTRO = 0.00017400
eigenvalues EBANDS = -2346.46884681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.41456058 eV
energy without entropy = -373.41473458 energy(sigma->0) = -373.41461858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10178
total energy-change (2. order) :-0.3339121E+00 (-0.1709466E+00)
number of electron 674.0000010 magnetization 53.0557844
augmentation part 201.1846630 magnetization 37.4138693
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.451706 electrons x Angstroem
Tr[quadrupol] -14410.100501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005969 eV
added-field ion interaction 15.927418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13704E+01 rms(broyden)= 0.13704E+01
rms(prec ) = 0.15510E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6281
2.0967 0.7552 0.7552 0.5498 0.4435 0.4435 0.1224 0.2645 0.2217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.57373031
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402772.74674664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.29062882
PAW double counting = 62275.35018865 -60657.70041548
entropy T*S EENTRO = -0.01767491
eigenvalues EBANDS = -2442.54844820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.74847270 eV
energy without entropy = -373.73079780 energy(sigma->0) = -373.74258107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10356
total energy-change (2. order) :-0.4370941E+01 (-0.1164942E+00)
number of electron 674.0000010 magnetization 51.1944778
augmentation part 201.1787640 magnetization 35.6636615
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.564985 electrons x Angstroem
Tr[quadrupol] -14405.660849
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009338 eV
added-field ion interaction 16.550317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12898E+01 rms(broyden)= 0.12897E+01
rms(prec ) = 0.14266E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6393
2.0600 0.7741 0.7741 0.6775 0.6775 0.4239 0.4239 0.1224 0.2489 0.2107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.19325989
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402702.66301313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.55886424
PAW double counting = 62456.06448479 -60839.48599497
entropy T*S EENTRO = -0.00737098
eigenvalues EBANDS = -2512.82990846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.11941388 eV
energy without entropy = -378.11204290 energy(sigma->0) = -378.11695688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10531
total energy-change (2. order) :-0.3938767E+01 (-0.1327184E+00)
number of electron 674.0000010 magnetization 48.8977193
augmentation part 200.8373252 magnetization 33.3976111
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.464168 electrons x Angstroem
Tr[quadrupol] -14406.435900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006303 eV
added-field ion interaction 12.212155 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11757E+01 rms(broyden)= 0.11757E+01
rms(prec ) = 0.13389E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6730
1.9469 1.0751 1.0751 0.7570 0.7570 0.4296 0.4296 0.1224 0.3462 0.2687
0.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.85813358
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402743.71517885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.05717559
PAW double counting = 62458.53369655 -60839.96108058
entropy T*S EENTRO = -0.00708106
eigenvalues EBANDS = -2470.87411040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.05818041 eV
energy without entropy = -382.05109935 energy(sigma->0) = -382.05582006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11205
total energy-change (2. order) :-0.4755677E+01 (-0.1951635E+00)
number of electron 674.0000010 magnetization 46.2400693
augmentation part 200.3962973 magnetization 31.2251859
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.293296 electrons x Angstroem
Tr[quadrupol] -14408.743884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002517 eV
added-field ion interaction 6.841464 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90350E+00 rms(broyden)= 0.90347E+00
rms(prec ) = 0.96280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6888
1.9143 1.3342 1.3342 0.7271 0.7271 0.6360 0.3859 0.3859 0.1224 0.2738
0.2340 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.49122911
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402818.71838787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.68578745
PAW double counting = 62378.81184256 -60757.50150564
entropy T*S EENTRO = -0.00505430
eigenvalues EBANDS = -2394.62803339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.81385734 eV
energy without entropy = -386.80880304 energy(sigma->0) = -386.81217257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10757
total energy-change (2. order) :-0.3917592E+01 (-0.1155600E+00)
number of electron 674.0000010 magnetization 43.9762032
augmentation part 200.3063489 magnetization 29.4196333
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.262946 electrons x Angstroem
Tr[quadrupol] -14408.579791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002023 eV
added-field ion interaction 12.409736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69726E+00 rms(broyden)= 0.69724E+00
rms(prec ) = 0.78900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7059
2.0861 1.6589 1.1975 0.7221 0.7221 0.7075 0.4254 0.4254 0.4126 0.1224
0.2541 0.2541 0.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.05999439
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402829.28475077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.03253889
PAW double counting = 62359.02381927 -60737.17918351
entropy T*S EENTRO = -0.00760099
eigenvalues EBANDS = -2391.42653143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.73144941 eV
energy without entropy = -390.72384841 energy(sigma->0) = -390.72891574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.3271946E+01 (-0.8148483E-01)
number of electron 674.0000010 magnetization 41.1911037
augmentation part 200.3768418 magnetization 27.4659636
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.294015 electrons x Angstroem
Tr[quadrupol] -14407.331547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002529 eV
added-field ion interaction 16.507740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87826E+00 rms(broyden)= 0.87825E+00
rms(prec ) = 0.10958E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7303
2.1331 2.1331 0.9399 0.9399 0.7723 0.7723 0.5862 0.4158 0.4158 0.1224
0.3021 0.2681 0.2333 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.15749296
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402803.84415009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.97234509
PAW double counting = 62341.72121760 -60720.32929773
entropy T*S EENTRO = -0.01524428
eigenvalues EBANDS = -2421.71602323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.00339493 eV
energy without entropy = -393.98815065 energy(sigma->0) = -393.99831350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11407
total energy-change (2. order) :-0.3408834E+01 (-0.1081391E+00)
number of electron 674.0000010 magnetization 39.3748283
augmentation part 200.4240728 magnetization 26.7817362
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.318875 electrons x Angstroem
Tr[quadrupol] -14406.831881
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002975 eV
added-field ion interaction 17.903524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91314E+00 rms(broyden)= 0.91313E+00
rms(prec ) = 0.11408E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7258
2.2277 2.2277 0.9822 0.9822 0.7880 0.7880 0.5065 0.5065 0.3913 0.3913
0.1224 0.2985 0.2490 0.2364 0.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.55283107
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402792.32908517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.72108601
PAW double counting = 62228.92262096 -60607.10954375
entropy T*S EENTRO = -0.01460294
eigenvalues EBANDS = -2436.20579972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.41222880 eV
energy without entropy = -397.39762586 energy(sigma->0) = -397.40736115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10915
total energy-change (2. order) :-0.1649107E+01 (-0.4640516E-01)
number of electron 674.0000010 magnetization 36.1281198
augmentation part 200.4103356 magnetization 24.2461928
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.317152 electrons x Angstroem
Tr[quadrupol] -14407.122605
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002943 eV
added-field ion interaction 17.806773 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83819E+00 rms(broyden)= 0.83819E+00
rms(prec ) = 0.10334E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7624
2.4024 2.4024 1.2372 1.2372 0.7242 0.7242 0.6589 0.6589 0.4029 0.4029
0.1224 0.3209 0.2524 0.2524 0.1893 0.2101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.45611209
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402797.97102649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.59386074
PAW double counting = 62164.04245743 -60541.89979174
entropy T*S EENTRO = -0.01724199
eigenvalues EBANDS = -2431.31597020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.06133541 eV
energy without entropy = -399.04409342 energy(sigma->0) = -399.05558808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11828
total energy-change (2. order) :-0.2614847E+01 (-0.9246921E-01)
number of electron 674.0000010 magnetization 32.0911219
augmentation part 200.3325644 magnetization 21.4501304
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.275629 electrons x Angstroem
Tr[quadrupol] -14408.031354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002223 eV
added-field ion interaction 15.475418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74633E+00 rms(broyden)= 0.74632E+00
rms(prec ) = 0.90069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8275
3.4884 2.2418 1.4372 1.4372 0.7248 0.7248 0.6846 0.6846 0.5119 0.4095
0.4095 0.1224 0.3059 0.2621 0.2356 0.1897 0.1969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.12547678
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402818.62024770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.72216617
PAW double counting = 62097.21276638 -60474.81626536
entropy T*S EENTRO = -0.01771716
eigenvalues EBANDS = -2409.33262676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.67618289 eV
energy without entropy = -401.65846573 energy(sigma->0) = -401.67027717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12219
total energy-change (2. order) :-0.2947875E+01 (-0.1008517E+00)
number of electron 674.0000010 magnetization 30.0793732
augmentation part 200.1941307 magnetization 21.2276231
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.147472 electrons x Angstroem
Tr[quadrupol] -14409.621253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000636 eV
added-field ion interaction 6.079955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68643E+00 rms(broyden)= 0.68642E+00
rms(prec ) = 0.80150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8267
3.7685 2.3472 1.5056 1.5056 0.7311 0.7311 0.6649 0.6649 0.5962 0.4051
0.4051 0.1224 0.3191 0.2629 0.2354 0.2354 0.1902 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.73160046
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402855.24846829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.48629536
PAW double counting = 62028.51557475 -60405.84885952
entropy T*S EENTRO = -0.02411984
eigenvalues EBANDS = -2364.28634521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.62405755 eV
energy without entropy = -404.59993771 energy(sigma->0) = -404.61601760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11155
total energy-change (2. order) :-0.1352753E+01 (-0.2411306E-01)
number of electron 674.0000010 magnetization 28.7374064
augmentation part 200.1353462 magnetization 20.7097248
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.044488 electrons x Angstroem
Tr[quadrupol] -14410.849202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000058 eV
added-field ion interaction 1.834139 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58819E+00 rms(broyden)= 0.58819E+00
rms(prec ) = 0.66908E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8071
3.8926 2.3596 1.5317 1.5317 0.7325 0.7325 0.6501 0.6501 0.5569 0.4073
0.4073 0.1224 0.2831 0.2831 0.3129 0.2619 0.2347 0.1897 0.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.48636260
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402876.31606450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.37002816
PAW double counting = 61974.46151329 -60351.47204648
entropy T*S EENTRO = -0.02384039
eigenvalues EBANDS = -2339.53302792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.97681049 eV
energy without entropy = -405.95297010 energy(sigma->0) = -405.96886369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10843
total energy-change (2. order) :-0.1060674E+01 (-0.1113877E-01)
number of electron 674.0000010 magnetization 26.0337409
augmentation part 200.1059639 magnetization 18.5875953
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.018911 electrons x Angstroem
Tr[quadrupol] -14411.627628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -0.779671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54852E+00 rms(broyden)= 0.54851E+00
rms(prec ) = 0.61061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8135
4.1030 2.3385 1.5742 1.5742 0.7308 0.7308 0.5707 0.5707 0.6509 0.6509
0.4105 0.4105 0.4555 0.1224 0.3059 0.2613 0.2357 0.1997 0.1896 0.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.87260028
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402887.83674712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.45995062
PAW double counting = 61945.53033871 -60322.41205386
entropy T*S EENTRO = -0.02541824
eigenvalues EBANDS = -2325.67642005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.03748491 eV
energy without entropy = -407.01206667 energy(sigma->0) = -407.02901216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12073
total energy-change (2. order) :-0.1652216E+01 (-0.2916821E-01)
number of electron 674.0000010 magnetization 25.2421881
augmentation part 200.0740351 magnetization 19.0951325
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.125568 electrons x Angstroem
Tr[quadrupol] -14412.779776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000461 eV
added-field ion interaction -10.047286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53155E+00 rms(broyden)= 0.53155E+00
rms(prec ) = 0.57434E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7829
4.0913 2.3303 1.5525 1.5525 0.7385 0.7385 0.6337 0.6337 0.5745 0.5745
0.4094 0.4094 0.4283 0.2784 0.1224 0.3040 0.2614 0.2360 0.1979 0.1896
0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.60453433
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402905.53278505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.05902233
PAW double counting = 61906.27239835 -60283.11777975
entropy T*S EENTRO = -0.02681828
eigenvalues EBANDS = -2298.99853747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.68970079 eV
energy without entropy = -408.66288251 energy(sigma->0) = -408.68076137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10567
total energy-change (2. order) :-0.4382445E+00 (-0.2836652E-02)
number of electron 674.0000010 magnetization 28.0710424
augmentation part 200.0640190 magnetization 22.3389474
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.139610 electrons x Angstroem
Tr[quadrupol] -14413.003107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000570 eV
added-field ion interaction -14.086686 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52861E+00 rms(broyden)= 0.52861E+00
rms(prec ) = 0.56739E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8753
4.3946 2.3326 2.1645 1.4511 1.4511 0.7479 0.7479 0.8226 0.8226 0.6833
0.6833 0.4056 0.4056 0.4034 0.1224 0.3064 0.2595 0.2595 0.2369 0.1898
0.1940 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.56502502
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402909.48157976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.66745911
PAW double counting = 61897.23227294 -60274.09234668
entropy T*S EENTRO = -0.02550474
eigenvalues EBANDS = -2291.04353598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.12794534 eV
energy without entropy = -409.10244060 energy(sigma->0) = -409.11944376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12283
total energy-change (2. order) : 0.1102264E+01 (-0.1671385E-01)
number of electron 674.0000010 magnetization 30.7415808
augmentation part 200.1273247 magnetization 23.2116488
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.028628 electrons x Angstroem
Tr[quadrupol] -14412.241302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction -2.034415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45648E+00 rms(broyden)= 0.45648E+00
rms(prec ) = 0.46895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9599
4.7297 4.1301 2.0206 1.4280 1.4280 0.9952 0.9952 0.7430 0.7430 0.7491
0.7491 0.4865 0.4046 0.4046 0.1224 0.3442 0.2944 0.2649 0.2527 0.2363
0.1899 0.1937 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.61784242
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402895.51963349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.65651715
PAW double counting = 61939.78068787 -60316.84837291
entropy T*S EENTRO = -0.02455371
eigenvalues EBANDS = -2316.73843322
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.02568113 eV
energy without entropy = -408.00112742 energy(sigma->0) = -408.01749656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12606
total energy-change (2. order) :-0.4344765E+00 (-0.1397074E-01)
number of electron 674.0000010 magnetization 33.5940331
augmentation part 200.1523779 magnetization 24.5195458
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.046568 electrons x Angstroem
Tr[quadrupol] -14411.777224
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000063 eV
added-field ion interaction 2.614607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45442E+00 rms(broyden)= 0.45441E+00
rms(prec ) = 0.46422E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9944
5.4209 4.7384 2.0749 1.4056 1.4056 1.1103 1.1103 0.7410 0.7410 0.7277
0.7277 0.4763 0.4036 0.4036 0.1224 0.3467 0.3086 0.3086 0.2572 0.2364
0.2420 0.1898 0.1938 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.26682518
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402890.68915490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.49559961
PAW double counting = 61992.35246257 -60369.78457704
entropy T*S EENTRO = -0.01311508
eigenvalues EBANDS = -2326.13846269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.46015760 eV
energy without entropy = -408.44704252 energy(sigma->0) = -408.45578590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11819
total energy-change (2. order) :-0.2444707E+00 (-0.9121807E-02)
number of electron 674.0000010 magnetization 33.5511088
augmentation part 200.1437816 magnetization 23.4996443
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.071572 electrons x Angstroem
Tr[quadrupol] -14411.434025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000150 eV
added-field ion interaction 3.591396 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52264E+00 rms(broyden)= 0.52263E+00
rms(prec ) = 0.54683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9310
4.8724 4.4570 2.0480 1.4367 1.4367 1.0644 1.0644 0.7416 0.7416 0.7392
0.7392 0.4979 0.4038 0.4038 0.2436 0.1224 0.3592 0.3040 0.3040 0.2584
0.2363 0.2441 0.1898 0.1938 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.24352713
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402887.27584955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.66226972
PAW double counting = 62000.35110598 -60377.71605699
entropy T*S EENTRO = -0.00801828
eigenvalues EBANDS = -2331.01187100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.70462825 eV
energy without entropy = -408.69660997 energy(sigma->0) = -408.70195549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10298
total energy-change (2. order) :-0.2256625E+00 (-0.5400858E-03)
number of electron 674.0000010 magnetization 31.3023999
augmentation part 200.1431333 magnetization 21.2693267
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.068831 electrons x Angstroem
Tr[quadrupol] -14411.428318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000139 eV
added-field ion interaction 3.248467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52199E+00 rms(broyden)= 0.52199E+00
rms(prec ) = 0.54577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8961
5.1716 3.6005 2.0986 1.4566 1.4566 1.0871 1.0871 0.6095 0.7412 0.7412
0.7218 0.7218 0.5074 0.4038 0.4038 0.3582 0.1224 0.2901 0.2901 0.2562
0.2365 0.2240 0.1897 0.1939 0.1719 0.1562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.90060944
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402887.47799130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.43485868
PAW double counting = 62000.07990388 -60377.43843008
entropy T*S EENTRO = -0.00814274
eigenvalues EBANDS = -2330.47136335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.93029072 eV
energy without entropy = -408.92214798 energy(sigma->0) = -408.92757648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12255
total energy-change (2. order) :-0.4627307E+00 (-0.4342769E-02)
number of electron 674.0000010 magnetization 22.4131248
augmentation part 200.1388458 magnetization 12.8988901
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.022398 electrons x Angstroem
Tr[quadrupol] -14412.463591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -0.923436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44358E+00 rms(broyden)= 0.44358E+00
rms(prec ) = 0.47342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9783
7.5062 1.8701 1.8701 2.1062 1.6252 1.6252 1.0877 1.0877 0.7400 0.7400
0.7102 0.7102 0.7114 0.5944 0.4042 0.4042 0.3723 0.1224 0.3023 0.2545
0.2545 0.2659 0.2580 0.2362 0.1898 0.1938 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.72883066
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402903.18249316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.95936782
PAW double counting = 61970.75919228 -60347.82943250
entropy T*S EENTRO = -0.00949200
eigenvalues EBANDS = -2310.86925932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.39302146 eV
energy without entropy = -409.38352947 energy(sigma->0) = -409.38985747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17043
total energy-change (2. order) :-0.5498556E+00 (-0.1209884E+00)
number of electron 674.0000010 magnetization 22.3141402
augmentation part 199.2994341 magnetization 16.0030468
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.488122 electrons x Angstroem
Tr[quadrupol] -14417.883908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006970 eV
added-field ion interaction -11.386002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90702E+00 rms(broyden)= 0.90549E+00
rms(prec ) = 0.10382E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9436
7.5065 1.8700 1.8700 2.1064 1.6267 1.6267 1.0870 1.0870 0.7400 0.7400
0.7102 0.7102 0.7131 0.5940 0.4042 0.4042 0.3724 0.1224 0.3023 0.2545
0.2545 0.2659 0.2580 0.2362 0.1898 0.1938 0.1720 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.25930906
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402977.83075033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.99416634
PAW double counting = 61911.72871679 -60287.89271311
entropy T*S EENTRO = -0.03188309
eigenvalues EBANDS = -2227.21998745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.94287704 eV
energy without entropy = -409.91099395 energy(sigma->0) = -409.93224934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11761
total energy-change (2. order) : 0.5096398E+00 (-0.3806678E-02)
number of electron 674.0000010 magnetization 21.9467082
augmentation part 199.3086678 magnetization 15.6644217
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.462025 electrons x Angstroem
Tr[quadrupol] -14416.991330
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006245 eV
added-field ion interaction -30.076344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89611E+00 rms(broyden)= 0.89606E+00
rms(prec ) = 0.10271E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9188
7.5622 1.8781 1.8781 2.1158 1.6389 1.6389 1.0793 1.0793 0.7401 0.7401
0.7129 0.7129 0.7118 0.5948 0.4042 0.4042 0.3720 0.1224 0.3024 0.2542
0.2542 0.2659 0.2582 0.2362 0.1898 0.1938 0.1720 0.0662 0.0662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.56969281
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402976.59030628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.43256725
PAW double counting = 61911.36205035 -60287.55076190
entropy T*S EENTRO = -0.03185003
eigenvalues EBANDS = -2209.67489419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.43323725 eV
energy without entropy = -409.40138722 energy(sigma->0) = -409.42262057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10825
total energy-change (2. order) : 0.1449394E+00 (-0.7660082E-03)
number of electron 674.0000010 magnetization 23.5560537
augmentation part 199.4872559 magnetization 17.0883323
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.443827 electrons x Angstroem
Tr[quadrupol] -14416.558557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005763 eV
added-field ion interaction -38.161172 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76838E+00 rms(broyden)= 0.76821E+00
rms(prec ) = 0.86475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9000
7.5449 1.8974 1.8974 2.0959 1.6126 1.6126 1.1047 1.1047 0.7394 0.7394
0.7956 0.6883 0.6883 0.5587 0.4044 0.4044 0.3782 0.1646 0.1646 0.1224
0.3010 0.2710 0.2576 0.2363 0.2496 0.2496 0.1898 0.1938 0.1720 0.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.48534661
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402974.34338310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.51471098
PAW double counting = 61905.50809963 -60281.64931749
entropy T*S EENTRO = -0.03642022
eigenvalues EBANDS = -2203.81759900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.28829785 eV
energy without entropy = -409.25187763 energy(sigma->0) = -409.27615778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15069
total energy-change (2. order) :-0.3843069E+00 (-0.7393796E-02)
number of electron 674.0000010 magnetization 23.3237330
augmentation part 199.5252767 magnetization 15.7875124
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.385809 electrons x Angstroem
Tr[quadrupol] -14416.686725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004355 eV
added-field ion interaction -37.777076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80532E+00 rms(broyden)= 0.80523E+00
rms(prec ) = 0.93359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8720
7.5533 1.8990 1.8990 2.0979 1.6130 1.6130 1.1046 1.1046 0.7394 0.7394
0.7944 0.6887 0.6887 0.5587 0.4044 0.4044 0.3784 0.1585 0.1585 0.1224
0.0268 0.3009 0.2714 0.2577 0.2489 0.2489 0.2363 0.1898 0.1938 0.1720
0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.87085103
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402989.86256328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.61887868
PAW double counting = 61940.71037650 -60316.78649975
entropy T*S EENTRO = -0.02854288
eigenvalues EBANDS = -2189.24536974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.67260470 eV
energy without entropy = -409.64406182 energy(sigma->0) = -409.66309041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10649
total energy-change (2. order) : 0.3520918E+00 (-0.3283080E-03)
number of electron 674.0000010 magnetization 20.9617358
augmentation part 199.4990091 magnetization 13.5562264
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.436629 electrons x Angstroem
Tr[quadrupol] -14417.344945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005577 eV
added-field ion interaction -27.120379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78798E+00 rms(broyden)= 0.78798E+00
rms(prec ) = 0.90414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8906
7.9112 1.9943 1.9943 2.1344 1.6272 1.6272 1.0923 1.0923 0.7384 0.7384
0.8132 0.6621 0.6621 0.5344 0.3630 0.3630 0.2356 0.4048 0.4048 0.3854
0.1224 0.3014 0.2771 0.2771 0.2635 0.2534 0.2363 0.2165 0.2165 0.1898
0.1938 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.52632512
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402986.86797349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.90414782
PAW double counting = 61934.22309422 -60310.26578065
entropy T*S EENTRO = -0.03031583
eigenvalues EBANDS = -2202.86027485
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.32051291 eV
energy without entropy = -409.29019709 energy(sigma->0) = -409.31040764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16257
total energy-change (2. order) :-0.1149250E+00 (-0.9921878E-02)
number of electron 674.0000010 magnetization 14.4886838
augmentation part 200.0921792 magnetization 8.9930902
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.340270 electrons x Angstroem
Tr[quadrupol] -14417.068172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003387 eV
added-field ion interaction -15.043826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65743E+00 rms(broyden)= 0.65625E+00
rms(prec ) = 0.80990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9633
9.9806 2.1139 2.1139 1.8140 1.8140 1.8384 1.1569 1.1569 0.7396 0.7396
0.8166 0.8166 0.6724 0.6724 0.3962 0.3962 0.2402 0.4049 0.4049 0.4397
0.4016 0.1224 0.2962 0.2625 0.2625 0.2698 0.2530 0.2363 0.1898 0.1938
0.1720 0.2011 0.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.60506832
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402952.42327346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.52134603
PAW double counting = 61891.64462546 -60267.57905596
entropy T*S EENTRO = -0.01982822
eigenvalues EBANDS = -2249.23458487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.43543796 eV
energy without entropy = -409.41560974 energy(sigma->0) = -409.42882855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17647
total energy-change (2. order) : 0.4026741E+00 (-0.3523523E-01)
number of electron 674.0000010 magnetization 11.0707057
augmentation part 200.1535763 magnetization 8.2366869
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.402464 electrons x Angstroem
Tr[quadrupol] -14418.878831
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004739 eV
added-field ion interaction -14.191116 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76021E+00 rms(broyden)= 0.76016E+00
rms(prec ) = 0.94705E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9803
11.2810 2.0286 2.0286 1.9441 1.9441 1.5685 1.0823 1.0823 0.9886 0.9886
0.7406 0.7406 0.6535 0.6535 0.3960 0.3960 0.2408 0.4047 0.4047 0.4542
0.3954 0.1224 0.2984 0.2641 0.2641 0.2702 0.2541 0.2363 0.2441 0.1898
0.1938 0.1720 0.2013 0.2013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.45642665
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402936.98161265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.06806012
PAW double counting = 61902.98652694 -60278.70750381
entropy T*S EENTRO = -0.01206794
eigenvalues EBANDS = -2265.89285791
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.03276386 eV
energy without entropy = -409.02069591 energy(sigma->0) = -409.02874121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16137
total energy-change (2. order) :-0.5477315E+00 (-0.8651920E-02)
number of electron 674.0000010 magnetization 6.6968052
augmentation part 200.1912071 magnetization 4.9204826
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.449073 electrons x Angstroem
Tr[quadrupol] -14419.488647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005900 eV
added-field ion interaction -13.154863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72041E+00 rms(broyden)= 0.72040E+00
rms(prec ) = 0.88393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0085
12.9940 2.0164 2.0164 1.8271 1.8271 1.5854 1.0947 1.0947 1.0185 1.0185
0.7424 0.7424 0.6546 0.6546 0.3868 0.3868 0.5412 0.2411 0.4036 0.4036
0.1224 0.3437 0.3437 0.3118 0.3118 0.2921 0.2615 0.2464 0.2361 0.2199
0.2199 0.1938 0.1898 0.1720 0.1821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.49151897
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402926.01870719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.48041309
PAW double counting = 61911.86084745 -60287.50645725
entropy T*S EENTRO = -0.00014111
eigenvalues EBANDS = -2277.93823402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.58049531 eV
energy without entropy = -409.58035420 energy(sigma->0) = -409.58044828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16034
total energy-change (2. order) :-0.1071395E+01 (-0.8536771E-02)
number of electron 674.0000010 magnetization 4.4495614
augmentation part 200.2424036 magnetization 3.4616937
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.473827 electrons x Angstroem
Tr[quadrupol] -14419.941147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006568 eV
added-field ion interaction -12.466269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68437E+00 rms(broyden)= 0.68437E+00
rms(prec ) = 0.84177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0066
13.7171 2.0471 2.0471 1.7090 1.7090 1.6435 1.0825 1.0825 1.0548 1.0548
0.7417 0.7417 0.6394 0.6394 0.3819 0.3819 0.2412 0.5074 0.4024 0.4024
0.3767 0.3767 0.4004 0.1224 0.3018 0.2720 0.2720 0.2680 0.2528 0.2363
0.1898 0.1937 0.2018 0.2018 0.1720 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.17944402
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402913.04514792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.41397068
PAW double counting = 61886.73427478 -60262.35870142
entropy T*S EENTRO = 0.01425562
eigenvalues EBANDS = -2291.64025081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.65189030 eV
energy without entropy = -410.66614592 energy(sigma->0) = -410.65664217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14510
total energy-change (2. order) :-0.5777824E+00 (-0.2829118E-02)
number of electron 674.0000010 magnetization 3.8846864
augmentation part 200.2475710 magnetization 3.2615031
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.513654 electrons x Angstroem
Tr[quadrupol] -14420.218857
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007719 eV
added-field ion interaction -13.514118 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64281E+00 rms(broyden)= 0.64281E+00
rms(prec ) = 0.77485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0140
14.3402 2.0854 2.0854 1.7157 1.7157 1.6884 0.9762 0.9762 0.9255 0.9255
0.7636 0.7636 0.7395 0.7395 0.6456 0.6456 0.3794 0.3794 0.2413 0.4045
0.4045 0.4181 0.4181 0.1224 0.3096 0.2741 0.2741 0.2737 0.2612 0.2468
0.2363 0.2110 0.2110 0.1898 0.1938 0.1719 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.13044497
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402910.83117244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.79094630
PAW double counting = 61872.08410275 -60247.79241892
entropy T*S EENTRO = 0.00818912
eigenvalues EBANDS = -2292.67002922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.22967269 eV
energy without entropy = -411.23786181 energy(sigma->0) = -411.23240240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13072
total energy-change (2. order) :-0.3207931E+00 (-0.1286988E-02)
number of electron 674.0000010 magnetization 3.4897234
augmentation part 200.2302158 magnetization 2.9840546
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.523509 electrons x Angstroem
Tr[quadrupol] -14420.095009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008018 eV
added-field ion interaction -13.773405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59291E+00 rms(broyden)= 0.59291E+00
rms(prec ) = 0.70518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0545
15.4736 2.1588 2.1588 1.8423 1.8423 1.6759 0.9918 0.9918 1.0602 1.0602
0.9455 0.9455 0.7409 0.7409 0.6312 0.6312 0.3817 0.3817 0.2413 0.4974
0.4043 0.4043 0.3869 0.3869 0.1224 0.2960 0.2912 0.2912 0.2622 0.2495
0.2361 0.2107 0.2107 0.1898 0.1937 0.2110 0.1719 0.1607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.87085906
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402906.91846786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.44608759
PAW double counting = 61867.27077239 -60243.14358171
entropy T*S EENTRO = 0.00622113
eigenvalues EBANDS = -2296.13262110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.55046575 eV
energy without entropy = -411.55668688 energy(sigma->0) = -411.55253946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14797
total energy-change (2. order) :-0.5136966E+00 (-0.2759325E-02)
number of electron 674.0000010 magnetization 2.7658759
augmentation part 200.2335233 magnetization 2.3554607
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.470279 electrons x Angstroem
Tr[quadrupol] -14419.220331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006470 eV
added-field ion interaction -20.791732 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55114E+00 rms(broyden)= 0.55114E+00
rms(prec ) = 0.65726E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0980
16.9435 2.2285 2.2285 2.0645 2.0645 1.6009 1.1230 1.1230 1.1594 1.1594
0.9333 0.9333 0.7408 0.7408 0.6169 0.6169 0.6067 0.3817 0.3817 0.2413
0.4046 0.4046 0.4062 0.4062 0.1224 0.2981 0.2899 0.2899 0.2611 0.2366
0.2468 0.2441 0.2101 0.2101 0.1938 0.1898 0.1719 0.1841 0.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.85407897
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402888.64346726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.91759682
PAW double counting = 61864.30057344 -60240.50674053
entropy T*S EENTRO = 0.00439369
eigenvalues EBANDS = -2307.04086226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.06416238 eV
energy without entropy = -412.06855607 energy(sigma->0) = -412.06562694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15385
total energy-change (2. order) :-0.7510333E+00 (-0.4047377E-02)
number of electron 674.0000010 magnetization 2.0806247
augmentation part 200.2473751 magnetization 1.7913955
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.410039 electrons x Angstroem
Tr[quadrupol] -14418.213241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004919 eV
added-field ion interaction -21.798623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46576E+00 rms(broyden)= 0.46576E+00
rms(prec ) = 0.54898E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1403
18.5822 2.3746 2.3746 2.1510 2.1510 1.5130 1.1953 1.1953 1.2362 1.2362
0.9326 0.9326 0.7405 0.7405 0.6459 0.6459 0.6397 0.3818 0.3818 0.2413
0.4791 0.4044 0.4044 0.3617 0.3617 0.1224 0.2979 0.2979 0.2994 0.2623
0.2106 0.2106 0.2478 0.2347 0.2347 0.1898 0.1938 0.1720 0.1742 0.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.84873990
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402862.46631385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.05700319
PAW double counting = 61867.47621652 -60244.27685456
entropy T*S EENTRO = 0.00307723
eigenvalues EBANDS = -2331.50732882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.81519564 eV
energy without entropy = -412.81827287 energy(sigma->0) = -412.81622138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15191
total energy-change (2. order) :-0.8611681E+00 (-0.3962564E-02)
number of electron 674.0000010 magnetization 1.2267035
augmentation part 200.2682771 magnetization 1.0620330
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.320165 electrons x Angstroem
Tr[quadrupol] -14416.977378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002999 eV
added-field ion interaction -18.931214 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39766E+00 rms(broyden)= 0.39765E+00
rms(prec ) = 0.44792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1925
20.7952 2.5602 2.5602 2.0498 2.0498 1.4621 1.3484 1.3484 1.2351 1.2351
0.9699 0.9699 0.7400 0.7400 0.7011 0.7011 0.6100 0.6100 0.3819 0.3819
0.2413 0.4044 0.4044 0.3981 0.3981 0.1224 0.3193 0.2953 0.2895 0.2895
0.2625 0.2492 0.2359 0.2104 0.2104 0.2241 0.1937 0.1898 0.1719 0.1697
0.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.71806881
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402827.48703482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.03463193
PAW double counting = 61878.21499162 -60255.68984328
entropy T*S EENTRO = 0.00249759
eigenvalues EBANDS = -2368.51994038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.67636378 eV
energy without entropy = -413.67886137 energy(sigma->0) = -413.67719631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14213
total energy-change (2. order) :-0.4329360E+00 (-0.2999693E-02)
number of electron 674.0000010 magnetization 0.4775092
augmentation part 200.3022208 magnetization 0.4410236
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.219016 electrons x Angstroem
Tr[quadrupol] -14415.786183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001403 eV
added-field ion interaction -13.603791 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40412E+00 rms(broyden)= 0.40412E+00
rms(prec ) = 0.44272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2027
21.7752 2.6694 2.6694 2.0225 2.0225 1.2462 1.2462 1.4531 1.3421 1.3421
0.9907 0.9907 0.7399 0.7399 0.7387 0.7387 0.6095 0.6095 0.3819 0.3819
0.2413 0.4045 0.4045 0.4154 0.4154 0.3939 0.1224 0.2889 0.2889 0.2965
0.2105 0.2105 0.2630 0.2554 0.2411 0.2359 0.1898 0.1937 0.2275 0.1719
0.1699 0.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.04708739
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402789.71967415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.48179270
PAW double counting = 61881.68734722 -60259.45490350
entropy T*S EENTRO = 0.00150344
eigenvalues EBANDS = -2411.20271767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.10929981 eV
energy without entropy = -414.11080325 energy(sigma->0) = -414.10980096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12844
total energy-change (2. order) :-0.2363728E+00 (-0.1551431E-02)
number of electron 674.0000010 magnetization -0.1475339
augmentation part 200.3283110 magnetization -0.0598059
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.130890 electrons x Angstroem
Tr[quadrupol] -14414.920847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000501 eV
added-field ion interaction -8.520489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42804E+00 rms(broyden)= 0.42804E+00
rms(prec ) = 0.47018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1982
22.0667 2.7230 2.7230 2.0840 2.0840 1.2556 1.2556 1.4631 1.2739 1.2739
1.0039 1.0039 0.7401 0.7401 0.8157 0.8157 0.5945 0.5945 0.3818 0.3818
0.2413 0.5319 0.4046 0.4046 0.4497 0.3763 0.1224 0.3030 0.3030 0.2946
0.2105 0.2105 0.2818 0.2590 0.2543 0.2543 0.2359 0.1898 0.1937 0.2233
0.1719 0.1695 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.13129135
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402761.85828462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.18334034
PAW double counting = 61878.46200000 -60256.33839861
entropy T*S EENTRO = 0.00118577
eigenvalues EBANDS = -2443.97707160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.34567262 eV
energy without entropy = -414.34685839 energy(sigma->0) = -414.34606788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13235
total energy-change (2. order) :-0.3485636E+00 (-0.2397512E-02)
number of electron 674.0000010 magnetization -0.1447079
augmentation part 200.3575901 magnetization 0.0496013
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.022783 electrons x Angstroem
Tr[quadrupol] -14413.658358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -1.483116 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45965E+00 rms(broyden)= 0.45965E+00
rms(prec ) = 0.49931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1795
21.9142 2.7437 2.7437 2.1411 2.1411 1.4451 1.2636 1.2636 1.2384 1.2384
1.0088 1.0088 0.8504 0.8504 0.7403 0.7403 0.5748 0.5748 0.3818 0.3818
0.2413 0.5198 0.5198 0.4044 0.4044 0.3585 0.3585 0.3510 0.1224 0.2966
0.2824 0.2824 0.2625 0.2105 0.2105 0.2516 0.1898 0.1937 0.2359 0.2260
0.2260 0.1719 0.1695 0.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.16915003
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402724.58569824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.76021790
PAW double counting = 61870.25671922 -60248.31286715
entropy T*S EENTRO = 0.00061238
eigenvalues EBANDS = -2488.03263512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.69423623 eV
energy without entropy = -414.69484861 energy(sigma->0) = -414.69444035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13446
total energy-change (2. order) :-0.3337417E+00 (-0.2710189E-02)
number of electron 674.0000010 magnetization 0.7038176
augmentation part 200.3858254 magnetization 0.8928038
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.098995 electrons x Angstroem
Tr[quadrupol] -14412.142328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000287 eV
added-field ion interaction 6.148897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49296E+00 rms(broyden)= 0.49295E+00
rms(prec ) = 0.52854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1463
20.5942 2.9380 1.7273 1.7273 1.4086 1.4086 1.7117 1.0043 1.0043 1.0039
1.0039 0.6242 0.6242 0.1669 0.7484 0.7484 0.6568 0.6568 0.6183 0.6183
0.0414 0.4432 0.3544 0.3385 0.3385 0.2515 0.2515 0.2968 0.2636 0.2636
0.1644 0.1644 0.1718 0.2048 0.2048 0.1920 0.1920 0.2492 0.2320 0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.80089145
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402685.48362666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.37176408
PAW double counting = 61868.09708153 -60246.41307981
entropy T*S EENTRO = -0.00080107
eigenvalues EBANDS = -2534.45047214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.02797788 eV
energy without entropy = -415.02717681 energy(sigma->0) = -415.02771085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15704
total energy-change (2. order) : 0.9696118E-01 (-0.8175239E-02)
number of electron 674.0000010 magnetization 0.6712828
augmentation part 200.5926980 magnetization 1.0384879
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.352337 electrons x Angstroem
Tr[quadrupol] -14409.086419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003632 eV
added-field ion interaction 20.833486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60666E+00 rms(broyden)= 0.60629E+00
rms(prec ) = 0.66296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1236
20.4940 2.9138 1.8984 1.4484 1.4484 1.5966 1.5966 1.1766 1.1766 0.9630
0.9630 0.6208 0.6208 0.7536 0.7536 0.1730 0.6384 0.6384 0.6166 0.6166
0.0389 0.4445 0.0730 0.3611 0.3611 0.3344 0.2557 0.2557 0.2973 0.2664
0.2664 0.1665 0.1665 0.1717 0.1998 0.1998 0.1930 0.1930 0.2492 0.2303
0.2377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.48213560
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402612.04714181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.45309362
PAW double counting = 61874.83979432 -60253.59480635
entropy T*S EENTRO = -0.00513746
eigenvalues EBANDS = -2622.10921937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.93101670 eV
energy without entropy = -414.92587924 energy(sigma->0) = -414.92930421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12012
total energy-change (2. order) : 0.2299442E+00 (-0.1179201E-02)
number of electron 674.0000010 magnetization 0.5947249
augmentation part 200.7100142 magnetization 1.1514344
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.416176 electrons x Angstroem
Tr[quadrupol] -14408.280665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005067 eV
added-field ion interaction 24.608305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73235E+00 rms(broyden)= 0.73218E+00
rms(prec ) = 0.80670E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1070
20.5974 2.9123 1.9085 1.6844 1.6844 1.4488 1.4488 1.1687 1.1687 0.9590
0.9590 0.6253 0.6253 0.7573 0.7573 0.1731 0.6457 0.6457 0.6186 0.6186
0.0968 0.4445 0.0658 0.0658 0.3624 0.3624 0.3345 0.2556 0.2556 0.2972
0.2681 0.2681 0.1661 0.1661 0.1717 0.1928 0.1928 0.2027 0.2027 0.2491
0.2300 0.2376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.25551950
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402593.86128659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.75930933
PAW double counting = 61869.35744578 -60248.19028616
entropy T*S EENTRO = -0.00421027
eigenvalues EBANDS = -2644.06782882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.70107248 eV
energy without entropy = -414.69686221 energy(sigma->0) = -414.69966906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) : 0.1760744E+00 (-0.3169155E-03)
number of electron 674.0000010 magnetization 0.6084416
augmentation part 200.7344944 magnetization 1.1745501
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.434209 electrons x Angstroem
Tr[quadrupol] -14408.038487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005516 eV
added-field ion interaction 25.674545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76499E+00 rms(broyden)= 0.76497E+00
rms(prec ) = 0.84324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0842
20.6012 2.8799 1.8788 1.7288 1.7288 1.3956 1.3956 1.1914 1.1914 0.9576
0.9576 0.6051 0.6051 0.7497 0.7497 0.6735 0.6735 0.1657 0.6058 0.6058
0.0588 0.0588 0.1411 0.1411 0.4458 0.3661 0.3661 0.3349 0.2551 0.2551
0.2971 0.2680 0.2680 0.1661 0.1661 0.1718 0.1924 0.1924 0.2094 0.2094
0.2491 0.2283 0.2378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.32131049
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402587.89743697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97631205
PAW double counting = 61866.71719833 -60245.59575849
entropy T*S EENTRO = -0.00409464
eigenvalues EBANDS = -2651.09279357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.52499805 eV
energy without entropy = -414.52090341 energy(sigma->0) = -414.52363317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11496
total energy-change (2. order) : 0.3088916E-01 (-0.4184991E-04)
number of electron 674.0000010 magnetization 0.5815283
augmentation part 200.7355033 magnetization 1.1426921
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.434930 electrons x Angstroem
Tr[quadrupol] -14408.028171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005534 eV
added-field ion interaction 25.717205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76686E+00 rms(broyden)= 0.76686E+00
rms(prec ) = 0.84535E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0657
20.5997 2.8751 1.8677 1.7274 1.7274 1.3469 1.3469 1.2321 1.2321 0.9588
0.9588 0.5798 0.5798 0.7461 0.7461 0.6730 0.6730 0.5996 0.5996 0.2468
0.2468 0.1535 0.1118 0.0065 0.4454 0.3618 0.3618 0.3381 0.2586 0.2586
0.2971 0.2683 0.2683 0.2494 0.2376 0.2299 0.2014 0.2014 0.1624 0.1946
0.1946 0.1833 0.1698 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.36395233
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402587.69733878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.00726884
PAW double counting = 61866.82748987 -60245.70796866
entropy T*S EENTRO = -0.00408334
eigenvalues EBANDS = -2651.33369390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.49410890 eV
energy without entropy = -414.49002555 energy(sigma->0) = -414.49274778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9639
total energy-change (2. order) :-0.3379642E-02 (-0.1207439E-04)
number of electron 674.0000010 magnetization 1.2358893
augmentation part 200.7356623 magnetization 1.8081382
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.435577 electrons x Angstroem
Tr[quadrupol] -14408.021817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005550 eV
added-field ion interaction 25.755469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76579E+00 rms(broyden)= 0.76579E+00
rms(prec ) = 0.84429E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8630
11.2571 2.6776 1.7018 1.7018 1.3997 1.3997 1.5607 0.6041 0.6041 0.9226
0.9226 0.6660 0.6660 0.7834 0.2022 0.6563 0.5638 0.5638 0.3788 0.3788
0.4820 0.0497 0.0497 0.3919 0.2957 0.2957 0.3510 0.2932 0.2932 0.2813
0.2448 0.2448 0.1623 0.1692 0.1719 0.1947 0.2168 0.2243 0.2484 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.40220018
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402587.56940641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.00536100
PAW double counting = 61867.03495815 -60245.91578552
entropy T*S EENTRO = -0.00411686
eigenvalues EBANDS = -2651.50096384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.49748854 eV
energy without entropy = -414.49337168 energy(sigma->0) = -414.49611625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16487
total energy-change (2. order) : 0.6221540E-01 (-0.6462961E-03)
number of electron 674.0000010 magnetization 0.3611984
augmentation part 200.7123847 magnetization 0.8169633
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.452388 electrons x Angstroem
Tr[quadrupol] -14408.096097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005987 eV
added-field ion interaction 26.749465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75451E+00 rms(broyden)= 0.75451E+00
rms(prec ) = 0.84136E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8685
11.7455 2.5922 1.4282 1.4282 1.5828 1.5828 1.6228 0.6703 0.6703 0.8370
0.8370 0.9126 0.9126 0.9208 0.2007 0.6393 0.5838 0.5838 0.2666 0.2666
0.4800 0.1053 0.1053 0.3756 0.3598 0.3598 0.3105 0.3105 0.1556 0.1633
0.1720 0.2986 0.2419 0.2419 0.2808 0.1911 0.2108 0.2277 0.2277 0.2524
0.2524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.39575968
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402591.96840706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.09878202
PAW double counting = 61877.32173599 -60256.20332714
entropy T*S EENTRO = -0.00464744
eigenvalues EBANDS = -2648.12543394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.43527314 eV
energy without entropy = -414.43062570 energy(sigma->0) = -414.43372400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16445
total energy-change (2. order) :-0.3480721E+00 (-0.1150676E-02)
number of electron 674.0000010 magnetization -0.5303317
augmentation part 200.6870955 magnetization 0.1792961
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.420285 electrons x Angstroem
Tr[quadrupol] -14408.617596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005168 eV
added-field ion interaction 24.851214 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68999E+00 rms(broyden)= 0.68998E+00
rms(prec ) = 0.77681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8442
11.3148 2.5849 1.5933 1.5933 1.6471 1.2665 1.2665 0.7235 0.7235 0.8473
0.8473 0.9261 0.9261 0.8975 0.2036 0.3903 0.3903 0.6371 0.5851 0.5851
0.0088 0.4780 0.2184 0.2184 0.3775 0.3775 0.3749 0.2679 0.2679 0.1540
0.2950 0.1639 0.1717 0.2804 0.2537 0.2537 0.1933 0.2116 0.2116 0.2485
0.2485 0.2329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.49832797
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402600.71535285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.68771389
PAW double counting = 61877.11966289 -60255.89904753
entropy T*S EENTRO = -0.00490644
eigenvalues EBANDS = -2637.52000789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.78334519 eV
energy without entropy = -414.77843876 energy(sigma->0) = -414.78170971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15740
total energy-change (2. order) :-0.1970323E+00 (-0.5908512E-03)
number of electron 674.0000010 magnetization -0.1143088
augmentation part 200.6916778 magnetization 0.8535646
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.402824 electrons x Angstroem
Tr[quadrupol] -14408.880892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004747 eV
added-field ion interaction 23.818769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66760E+00 rms(broyden)= 0.66759E+00
rms(prec ) = 0.75664E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8340
11.1090 2.5885 1.6122 1.6122 1.6930 1.1493 1.1493 0.8876 0.8876 0.8616
0.8616 0.9415 0.9415 0.9216 0.2389 0.2389 0.3965 0.3965 0.6202 0.5891
0.5891 0.4773 0.2148 0.2148 0.0987 0.3698 0.3698 0.3764 0.2196 0.2196
0.2780 0.2780 0.2949 0.1619 0.1708 0.1722 0.1929 0.2780 0.2217 0.2217
0.2475 0.2475 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.46630302
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402602.43223393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.47871139
PAW double counting = 61873.98120308 -60252.69932644
entropy T*S EENTRO = -0.00422257
eigenvalues EBANDS = -2634.82107677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.98037748 eV
energy without entropy = -414.97615491 energy(sigma->0) = -414.97896995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13256
total energy-change (2. order) : 0.8186126E-01 (-0.1957753E-03)
number of electron 674.0000010 magnetization -0.1847590
augmentation part 200.6683747 magnetization 0.6360389
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.397918 electrons x Angstroem
Tr[quadrupol] -14408.915489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004632 eV
added-field ion interaction 23.528685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65845E+00 rms(broyden)= 0.65845E+00
rms(prec ) = 0.74221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8440
11.1125 2.5676 1.3254 1.3254 1.7965 1.6000 1.6000 1.0624 1.0624 0.8973
0.8973 0.9307 0.9307 0.9696 0.5089 0.5089 0.1868 0.6240 0.5876 0.5876
0.0573 0.4755 0.2623 0.2623 0.0858 0.3819 0.3819 0.3766 0.2929 0.2929
0.2266 0.2266 0.2986 0.1624 0.1720 0.1720 0.1944 0.2831 0.2097 0.2596
0.2596 0.2298 0.2448 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.17633400
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402605.87239726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.54988918
PAW double counting = 61875.76890247 -60254.50874709
entropy T*S EENTRO = -0.00511196
eigenvalues EBANDS = -2631.05765030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.89851622 eV
energy without entropy = -414.89340426 energy(sigma->0) = -414.89681223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13553
total energy-change (2. order) :-0.2948473E-02 (-0.1460865E-03)
number of electron 674.0000010 magnetization 0.5947750
augmentation part 200.6873337 magnetization 1.4606940
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.409781 electrons x Angstroem
Tr[quadrupol] -14408.856287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004912 eV
added-field ion interaction 24.230147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68972E+00 rms(broyden)= 0.68972E+00
rms(prec ) = 0.77825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7505
6.2845 2.4663 1.7292 1.7292 1.3794 1.3794 1.3184 1.3184 0.7773 0.7773
0.8649 0.8649 0.6675 0.6675 0.1617 0.6674 0.5898 0.5898 0.6030 0.0375
0.0640 0.3741 0.3741 0.4045 0.2576 0.2576 0.3447 0.3006 0.3006 0.3050
0.1623 0.1732 0.1711 0.2016 0.2605 0.2605 0.2426 0.2426 0.2227 0.2281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.87751636
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402603.93341510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.58840332
PAW double counting = 61876.20920451 -60254.96498615
entropy T*S EENTRO = -0.00488063
eigenvalues EBANDS = -2633.72357175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.90146469 eV
energy without entropy = -414.89658406 energy(sigma->0) = -414.89983782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15941
total energy-change (2. order) : 0.5887858E-01 (-0.6275419E-03)
number of electron 674.0000010 magnetization 0.3709645
augmentation part 200.6438848 magnetization 0.9707258
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.384132 electrons x Angstroem
Tr[quadrupol] -14409.140448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004317 eV
added-field ion interaction 22.713546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63645E+00 rms(broyden)= 0.63643E+00
rms(prec ) = 0.71969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7473
6.2353 2.4860 1.7368 1.7368 1.4296 1.4296 1.3107 1.3107 0.8037 0.8037
0.9011 0.9011 0.6349 0.6349 0.1577 0.7045 0.7045 0.6041 0.6041 0.0472
0.0472 0.3814 0.3814 0.4003 0.2560 0.2560 0.3463 0.3463 0.2981 0.2981
0.3125 0.1629 0.1708 0.1763 0.1962 0.1962 0.2703 0.2241 0.2479 0.2479
0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.36151047
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402612.34588339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.63330416
PAW double counting = 61885.26029367 -60263.98419471
entropy T*S EENTRO = -0.00564473
eigenvalues EBANDS = -2623.81223635
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.84258612 eV
energy without entropy = -414.83694139 energy(sigma->0) = -414.84070454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13652
total energy-change (2. order) :-0.8249516E-01 (-0.2400310E-03)
number of electron 674.0000010 magnetization 0.3550226
augmentation part 200.7064368 magnetization 1.0856225
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.413967 electrons x Angstroem
Tr[quadrupol] -14408.737253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005013 eV
added-field ion interaction 24.477641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68969E+00 rms(broyden)= 0.68968E+00
rms(prec ) = 0.78013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7578
6.4680 2.5022 1.6839 1.6839 1.6522 1.6522 1.2657 1.2657 0.7879 0.7879
0.9077 0.9077 0.9028 0.6418 0.6418 0.7326 0.6969 0.6969 0.1219 0.0597
0.0597 0.4444 0.3965 0.3264 0.3264 0.2745 0.2745 0.3562 0.3176 0.3176
0.3022 0.1628 0.1672 0.1719 0.2019 0.2198 0.2198 0.2690 0.2458 0.2458
0.2408 0.2278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.12490930
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402601.10797707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.61269394
PAW double counting = 61881.77530403 -60260.52648229
entropy T*S EENTRO = -0.00484013
eigenvalues EBANDS = -2636.84895380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.92508128 eV
energy without entropy = -414.92024114 energy(sigma->0) = -414.92346790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9153
total energy-change (2. order) : 0.2253916E-01 (-0.1058292E-04)
number of electron 674.0000010 magnetization 0.4308409
augmentation part 200.7059030 magnetization 1.1657391
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.413366 electrons x Angstroem
Tr[quadrupol] -14408.743185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004999 eV
added-field ion interaction 24.442099 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69018E+00 rms(broyden)= 0.69018E+00
rms(prec ) = 0.78044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7532
6.4811 2.5018 1.6777 1.6777 1.6820 1.6820 1.2328 1.2328 0.8031 0.8031
0.8681 0.8681 0.8662 0.8662 0.6694 0.6694 0.1784 0.6893 0.6893 0.3474
0.3474 0.0856 0.0856 0.4426 0.4061 0.3531 0.3531 0.2878 0.2878 0.3345
0.2313 0.2313 0.1535 0.1630 0.1720 0.3024 0.2019 0.2116 0.2678 0.2523
0.2523 0.2470 0.2333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.08938134
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402601.23269323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.63222990
PAW double counting = 61881.59502548 -60260.34941126
entropy T*S EENTRO = -0.00486679
eigenvalues EBANDS = -2636.68247231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.90254212 eV
energy without entropy = -414.89767533 energy(sigma->0) = -414.90091986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11850
total energy-change (2. order) :-0.5713144E-01 (-0.5449278E-04)
number of electron 674.0000010 magnetization 0.3739554
augmentation part 200.7075428 magnetization 1.0828573
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.416575 electrons x Angstroem
Tr[quadrupol] -14408.654397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005077 eV
added-field ion interaction 24.631849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68734E+00 rms(broyden)= 0.68734E+00
rms(prec ) = 0.77780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7758
6.7498 2.5214 1.6952 1.6952 1.7899 1.7899 0.9153 0.9153 1.1297 1.1297
0.9771 0.9771 0.9597 0.9597 0.1937 0.6771 0.6771 0.5547 0.5547 0.6774
0.6774 0.0629 0.0629 0.4451 0.4058 0.3879 0.3879 0.3523 0.2555 0.2555
0.2865 0.2865 0.1613 0.1636 0.1720 0.3024 0.2040 0.2095 0.2643 0.2643
0.2319 0.2524 0.2524 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.27905402
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402599.51553393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.58062228
PAW double counting = 61881.35660942 -60260.09060649
entropy T*S EENTRO = -0.00476668
eigenvalues EBANDS = -2638.61531693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.95967356 eV
energy without entropy = -414.95490687 energy(sigma->0) = -414.95808466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16560
total energy-change (2. order) :-0.2054843E+00 (-0.6211254E-03)
number of electron 674.0000010 magnetization 0.6381963
augmentation part 200.7043579 magnetization 1.3358941
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.417332 electrons x Angstroem
Tr[quadrupol] -14408.508245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005095 eV
added-field ion interaction 24.676661 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66736E+00 rms(broyden)= 0.66736E+00
rms(prec ) = 0.75803E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7422
5.1023 1.9877 1.5862 1.5862 1.5301 1.5301 1.2609 1.2609 0.9400 0.9400
0.9963 0.9963 0.6915 0.6915 0.8006 0.8006 0.1611 0.6571 0.6571 0.0675
0.0675 0.4680 0.4119 0.4119 0.3739 0.2642 0.2642 0.2403 0.2403 0.1606
0.1645 0.1921 0.3407 0.2146 0.3070 0.2328 0.2586 0.2757 0.2757 0.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.32384769
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402596.74348498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.37402175
PAW double counting = 61878.99089604 -60257.67985762
entropy T*S EENTRO = -0.00451361
eigenvalues EBANDS = -2641.47633187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.16515785 eV
energy without entropy = -415.16064424 energy(sigma->0) = -415.16365332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17914
total energy-change (2. order) : 0.4469746E-01 (-0.4827724E-02)
number of electron 674.0000010 magnetization 0.8713963
augmentation part 200.6895522 magnetization 1.3818439
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.422208 electrons x Angstroem
Tr[quadrupol] -14408.174769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005215 eV
added-field ion interaction 23.705250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62795E+00 rms(broyden)= 0.62795E+00
rms(prec ) = 0.72887E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7534
5.3532 1.7001 1.7001 2.0443 1.4471 1.4471 1.3398 1.3398 0.9292 0.9292
1.0519 1.0519 0.6932 0.6932 0.8192 0.8192 0.1910 0.6759 0.6759 0.4873
0.4873 0.4675 0.0654 0.0654 0.3846 0.3846 0.2390 0.2390 0.2675 0.2675
0.1601 0.1645 0.1922 0.2168 0.3095 0.2336 0.2503 0.2760 0.2760 0.2812
0.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.35231634
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402593.62965924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.43976431
PAW double counting = 61880.38879969 -60258.92472140
entropy T*S EENTRO = -0.00323662
eigenvalues EBANDS = -2643.79398822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.12046039 eV
energy without entropy = -415.11722377 energy(sigma->0) = -415.11938152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17568
total energy-change (2. order) : 0.1611144E+00 (-0.1433970E-02)
number of electron 674.0000010 magnetization 0.6797632
augmentation part 200.6405162 magnetization 1.0039101
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.408159 electrons x Angstroem
Tr[quadrupol] -14408.034344
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004874 eV
added-field ion interaction 22.916429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61003E+00 rms(broyden)= 0.61002E+00
rms(prec ) = 0.69668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7720
6.1507 1.8566 1.8566 2.1220 1.3841 1.3841 1.3858 1.3858 1.0536 1.0536
0.8937 0.8937 0.8528 0.8528 0.6897 0.6897 0.1871 0.6565 0.6565 0.5774
0.5774 0.0670 0.0670 0.4667 0.3832 0.3832 0.1606 0.1646 0.1871 0.1933
0.2455 0.2455 0.2528 0.2528 0.3208 0.2321 0.2817 0.2817 0.2534 0.2817
0.2733 0.2689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.56383712
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402594.88966770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.55458188
PAW double counting = 61881.04784736 -60259.58004874
entropy T*S EENTRO = -0.00333524
eigenvalues EBANDS = -2641.70282542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.95934599 eV
energy without entropy = -414.95601075 energy(sigma->0) = -414.95823425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16795
total energy-change (2. order) : 0.5367669E-01 (-0.7462372E-03)
number of electron 674.0000010 magnetization 0.5419619
augmentation part 200.5828845 magnetization 0.7722871
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.388988 electrons x Angstroem
Tr[quadrupol] -14408.156885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004427 eV
added-field ion interaction 21.840096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62050E+00 rms(broyden)= 0.62047E+00
rms(prec ) = 0.69507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7850
6.7587 1.9962 1.9962 2.1680 1.2991 1.2991 1.2964 1.2964 0.8847 0.8847
1.0414 1.0414 1.0868 1.0868 0.6914 0.6914 0.6502 0.6502 0.1307 0.6140
0.6140 0.4816 0.0685 0.0685 0.4001 0.4001 0.2643 0.2643 0.2189 0.2189
0.1614 0.1614 0.1849 0.3459 0.1991 0.2205 0.2316 0.2837 0.2837 0.2922
0.2922 0.2614 0.2733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.48795050
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402599.55551501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.57150634
PAW double counting = 61880.65586003 -60259.18251089
entropy T*S EENTRO = -0.00316135
eigenvalues EBANDS = -2635.93006367
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.90566930 eV
energy without entropy = -414.90250795 energy(sigma->0) = -414.90461552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16317
total energy-change (2. order) :-0.1566276E+00 (-0.7527337E-03)
number of electron 674.0000010 magnetization -0.0711974
augmentation part 200.6329425 magnetization 0.2906839
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.415621 electrons x Angstroem
Tr[quadrupol] -14407.815747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005054 eV
added-field ion interaction 23.335408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65529E+00 rms(broyden)= 0.65527E+00
rms(prec ) = 0.74243E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8032
7.2937 1.9073 1.9073 2.1908 1.4511 1.4511 1.3107 1.3107 1.2357 1.2357
1.0964 1.0964 0.9002 0.9002 0.6895 0.6895 0.1595 0.6702 0.6702 0.6465
0.6465 0.4849 0.0655 0.0655 0.4048 0.4048 0.2794 0.2794 0.2266 0.2266
0.1606 0.1646 0.1646 0.3362 0.3051 0.3051 0.1939 0.2849 0.2849 0.2288
0.2288 0.2765 0.2490 0.2595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.98263605
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402592.83755220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.43814853
PAW double counting = 61879.54731487 -60258.12547644
entropy T*S EENTRO = -0.00310858
eigenvalues EBANDS = -2644.11452388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.06229692 eV
energy without entropy = -415.05918834 energy(sigma->0) = -415.06126073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17555
total energy-change (2. order) :-0.4161999E+00 (-0.3373203E-02)
number of electron 674.0000010 magnetization -0.6211110
augmentation part 200.7091157 magnetization -0.0334470
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.475813 electrons x Angstroem
Tr[quadrupol] -14407.019659
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006623 eV
added-field ion interaction 26.714936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74115E+00 rms(broyden)= 0.74109E+00
rms(prec ) = 0.84055E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8201
9.0351 2.3454 2.0411 1.4397 1.1115 1.1115 1.2533 1.2533 1.1199 1.1199
0.8129 0.8129 0.2087 0.7453 0.6937 0.6937 0.6016 0.6016 0.5659 0.0494
0.3031 0.3031 0.4217 0.3255 0.3255 0.1261 0.3314 0.1583 0.1642 0.1806
0.1806 0.3173 0.2467 0.2467 0.2922 0.2819 0.2614 0.2427 0.2427 0.2354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.36059450
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402573.55469694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.10222428
PAW double counting = 61870.66239563 -60249.35673536
entropy T*S EENTRO = -0.00308677
eigenvalues EBANDS = -2666.73945686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.47849677 eV
energy without entropy = -415.47541000 energy(sigma->0) = -415.47746785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16488
total energy-change (2. order) :-0.1039642E+00 (-0.4689102E-03)
number of electron 674.0000010 magnetization -0.6676792
augmentation part 200.7449783 magnetization 0.0660595
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.497962 electrons x Angstroem
Tr[quadrupol] -14406.756033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007254 eV
added-field ion interaction 27.958529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75561E+00 rms(broyden)= 0.75561E+00
rms(prec ) = 0.85926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8127
9.3095 2.1726 2.1726 1.5234 1.1008 1.1008 1.2401 1.2401 1.1205 1.1205
0.8156 0.8156 0.1922 0.7425 0.6841 0.6841 0.6022 0.6022 0.5899 0.0575
0.0575 0.4452 0.3018 0.3018 0.3244 0.3244 0.1594 0.1594 0.1681 0.3297
0.3297 0.2052 0.2343 0.2343 0.2921 0.2801 0.2734 0.2734 0.2527 0.2527
0.2350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.60355622
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402563.40788815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.06720175
PAW double counting = 61865.23963547 -60243.93398301
entropy T*S EENTRO = -0.00299476
eigenvalues EBANDS = -2678.19825327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58246099 eV
energy without entropy = -415.57946623 energy(sigma->0) = -415.58146274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11392
total energy-change (2. order) : 0.1077580E-01 (-0.2254759E-04)
number of electron 674.0000010 magnetization -0.7799621
augmentation part 200.7446627 magnetization -0.0381971
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.494497 electrons x Angstroem
Tr[quadrupol] -14406.801506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007154 eV
added-field ion interaction 27.763992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75670E+00 rms(broyden)= 0.75670E+00
rms(prec ) = 0.86074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8104
9.2453 2.2077 2.2077 1.5467 1.0957 1.0957 1.2226 1.2226 1.1160 1.1160
0.8496 0.8496 0.2267 0.8005 0.1250 0.7057 0.7057 0.5952 0.5952 0.5822
0.5822 0.0506 0.3750 0.3750 0.3240 0.3240 0.3615 0.1576 0.1576 0.1695
0.1659 0.3194 0.2751 0.2751 0.2906 0.2906 0.2089 0.2510 0.2510 0.2433
0.2433 0.2343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.40911964
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402564.28705992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.07226665
PAW double counting = 61864.53528537 -60243.22448210
entropy T*S EENTRO = -0.00301440
eigenvalues EBANDS = -2677.12406518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.57168519 eV
energy without entropy = -415.56867079 energy(sigma->0) = -415.57068039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11281
total energy-change (2. order) : 0.3978247E-02 (-0.2785403E-04)
number of electron 674.0000010 magnetization -0.8634732
augmentation part 200.7442957 magnetization -0.0832885
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.495843 electrons x Angstroem
Tr[quadrupol] -14406.832667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007193 eV
added-field ion interaction 27.839529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75399E+00 rms(broyden)= 0.75399E+00
rms(prec ) = 0.86033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8382
9.8240 2.4641 2.4641 1.3310 1.3310 1.6131 1.0961 1.0961 1.1543 1.1543
0.4966 0.7836 0.7836 0.8299 0.1359 0.7121 0.7121 0.6237 0.6237 0.5874
0.5874 0.0437 0.3899 0.3899 0.3347 0.3347 0.1604 0.1604 0.1613 0.1703
0.1658 0.3115 0.3115 0.3284 0.3168 0.2538 0.2538 0.2896 0.2896 0.2338
0.2338 0.2391 0.2636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.48461759
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402564.35129808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.07347201
PAW double counting = 61865.34126891 -60244.02590347
entropy T*S EENTRO = -0.00302775
eigenvalues EBANDS = -2677.13710090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56770694 eV
energy without entropy = -415.56467919 energy(sigma->0) = -415.56669769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14614
total energy-change (2. order) :-0.2049684E-02 (-0.3273892E-03)
number of electron 674.0000010 magnetization -0.8935044
augmentation part 200.7358518 magnetization -0.0613231
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.500507 electrons x Angstroem
Tr[quadrupol] -14406.862379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007329 eV
added-field ion interaction 28.101430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73509E+00 rms(broyden)= 0.73509E+00
rms(prec ) = 0.84578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8464
10.1145 2.5019 2.5019 1.3760 1.3760 1.6203 0.7608 1.0897 1.0897 1.1376
1.1376 0.7604 0.7604 0.7678 0.7678 0.7972 0.6343 0.6343 0.1280 0.6167
0.6167 0.5346 0.0595 0.4399 0.3474 0.3474 0.1202 0.3189 0.3189 0.1584
0.1674 0.1674 0.1663 0.3156 0.3031 0.3031 0.2584 0.2584 0.2668 0.2438
0.2438 0.2265 0.2338 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.74638328
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402564.47759112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.06639746
PAW double counting = 61869.72631308 -60248.40514425
entropy T*S EENTRO = -0.00303589
eigenvalues EBANDS = -2677.27334392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56975662 eV
energy without entropy = -415.56672073 energy(sigma->0) = -415.56874466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14228
total energy-change (2. order) :-0.1846004E-01 (-0.3092699E-03)
number of electron 674.0000010 magnetization 0.4738905
augmentation part 200.7229921 magnetization 1.3387581
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.496364 electrons x Angstroem
Tr[quadrupol] -14406.938351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007208 eV
added-field ion interaction 27.868791 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71132E+00 rms(broyden)= 0.71132E+00
rms(prec ) = 0.82179E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7137
3.3258 3.3258 2.2514 1.7474 0.9524 0.9524 1.1104 1.1104 1.2115 1.1559
0.7170 0.7170 0.9191 0.7056 0.7056 0.5953 0.5953 0.5838 0.5838 0.0403
0.2963 0.2963 0.1308 0.3923 0.3923 0.3682 0.1585 0.1645 0.1673 0.1692
0.3351 0.2575 0.2575 0.2966 0.2922 0.2791 0.2343 0.2560 0.2488 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.51386518
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402566.38878241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.01584940
PAW double counting = 61872.96866191 -60251.65325301
entropy T*S EENTRO = -0.00312636
eigenvalues EBANDS = -2675.09169614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58821666 eV
energy without entropy = -415.58509031 energy(sigma->0) = -415.58717454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.4952807E-01 (-0.1025763E+00)
number of electron 674.0000010 magnetization 0.1902781
augmentation part 200.3498214 magnetization 0.4955476
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.321208 electrons x Angstroem
Tr[quadrupol] -14409.350792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003018 eV
added-field ion interaction 18.034497 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28329E+00 rms(broyden)= 0.28083E+00
rms(prec ) = 0.34300E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7070
3.3806 3.3806 2.2516 1.7118 1.2563 1.1867 1.1867 0.8600 0.8600 1.0889
0.7271 0.7271 0.8802 0.8802 0.7743 0.5497 0.5497 0.5927 0.5927 0.0428
0.2943 0.2943 0.4060 0.3918 0.3750 0.3750 0.1221 0.2597 0.2597 0.1582
0.1683 0.1683 0.1664 0.2063 0.3083 0.2859 0.2791 0.2346 0.2451 0.2534
0.2576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.68376055
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402632.25547620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.75389274
PAW double counting = 61922.95470876 -60301.42687029
entropy T*S EENTRO = 0.00062205
eigenvalues EBANDS = -2599.29959095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53868859 eV
energy without entropy = -415.53931064 energy(sigma->0) = -415.53889594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17459
total energy-change (2. order) :-0.3667281E+00 (-0.1971600E-02)
number of electron 674.0000010 magnetization 0.1262556
augmentation part 200.3511847 magnetization 0.5050558
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.302228 electrons x Angstroem
Tr[quadrupol] -14409.513960
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002672 eV
added-field ion interaction 16.968873 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25280E+00 rms(broyden)= 0.25267E+00
rms(prec ) = 0.30919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7164
3.5424 3.5424 2.2250 1.7966 1.3155 1.3155 1.2462 0.8365 0.8365 1.0827
0.7754 0.7754 0.8132 0.8132 0.7711 0.6529 0.6529 0.5220 0.5220 0.0400
0.4337 0.4337 0.4140 0.2957 0.2957 0.1297 0.3730 0.3146 0.3146 0.1584
0.1606 0.1676 0.1700 0.2366 0.2366 0.3198 0.2806 0.2347 0.2585 0.2461
0.2461 0.2928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.61848237
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402634.06281894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.39001635
PAW double counting = 61921.47157114 -60299.92644969
entropy T*S EENTRO = 0.00158690
eigenvalues EBANDS = -2596.44806962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90541674 eV
energy without entropy = -415.90700364 energy(sigma->0) = -415.90594570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16328
total energy-change (2. order) :-0.1161286E+00 (-0.6740997E-03)
number of electron 674.0000010 magnetization 0.2961631
augmentation part 200.3558020 magnetization 0.6850730
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.305839 electrons x Angstroem
Tr[quadrupol] -14409.448898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002736 eV
added-field ion interaction 17.171585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25192E+00 rms(broyden)= 0.25191E+00
rms(prec ) = 0.30777E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7356
4.1433 3.1999 2.2165 1.8173 0.9327 0.9327 1.3170 1.3170 1.2213 1.2213
0.9220 0.9220 0.7090 0.7090 0.7774 0.7774 0.6784 0.6784 0.6538 0.0365
0.4951 0.4627 0.1317 0.2833 0.2833 0.3758 0.3758 0.3802 0.3802 0.1581
0.1597 0.1683 0.1683 0.2987 0.2987 0.3074 0.2266 0.2266 0.2805 0.2588
0.2342 0.2466 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.82113031
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402631.10693944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.28114612
PAW double counting = 61918.86521935 -60297.31202818
entropy T*S EENTRO = 0.00160477
eigenvalues EBANDS = -2599.62194300
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02154533 eV
energy without entropy = -416.02315010 energy(sigma->0) = -416.02208025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17594
total energy-change (2. order) :-0.2033344E+00 (-0.1376596E-02)
number of electron 674.0000010 magnetization 0.4906348
augmentation part 200.3547626 magnetization 0.7918435
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.320978 electrons x Angstroem
Tr[quadrupol] -14408.867980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003014 eV
added-field ion interaction 18.021567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24392E+00 rms(broyden)= 0.24392E+00
rms(prec ) = 0.28888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7512
4.2560 3.1711 2.2145 1.9078 1.9078 1.0189 1.0189 1.2665 1.1454 1.1454
1.0520 1.0520 0.7483 0.7483 0.7894 0.7894 0.6513 0.6097 0.6097 0.4912
0.4912 0.0394 0.4536 0.1157 0.4371 0.2918 0.2918 0.3702 0.3702 0.1578
0.1620 0.1679 0.1679 0.3239 0.3030 0.3030 0.2236 0.2236 0.2940 0.2762
0.2365 0.2569 0.2545 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.67083464
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402619.32844153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03684414
PAW double counting = 61909.65215775 -60288.13180186
entropy T*S EENTRO = 0.00042934
eigenvalues EBANDS = -2612.17516699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22487977 eV
energy without entropy = -416.22530911 energy(sigma->0) = -416.22502288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17864
total energy-change (2. order) :-0.1807811E+00 (-0.2604962E-02)
number of electron 674.0000010 magnetization 1.6748444
augmentation part 200.3597152 magnetization 1.8596674
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.323874 electrons x Angstroem
Tr[quadrupol] -14408.178071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003069 eV
added-field ion interaction 18.184205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24271E+00 rms(broyden)= 0.24270E+00
rms(prec ) = 0.27435E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6831
2.6398 2.0073 2.0073 1.6154 1.6154 1.3881 0.9469 0.9469 1.0601 1.0601
0.8681 0.8681 0.7396 0.7396 0.8097 0.7591 0.6147 0.4830 0.4830 0.4717
0.4144 0.4144 0.1032 0.1032 0.3906 0.3906 0.2735 0.2735 0.1648 0.1688
0.1688 0.1934 0.3136 0.2879 0.2856 0.2708 0.2643 0.2410 0.2403 0.2365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.83341803
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402605.91732460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79857981
PAW double counting = 61893.93132750 -60272.44833641
entropy T*S EENTRO = -0.00062417
eigenvalues EBANDS = -2625.65296575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40566084 eV
energy without entropy = -416.40503667 energy(sigma->0) = -416.40545278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17877
total energy-change (2. order) :-0.9397057E-03 (-0.3662032E-02)
number of electron 674.0000010 magnetization 1.2714954
augmentation part 200.3541308 magnetization 1.1499985
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.264310 electrons x Angstroem
Tr[quadrupol] -14408.448855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002044 eV
added-field ion interaction 15.628539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27401E+00 rms(broyden)= 0.27400E+00
rms(prec ) = 0.29016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7019
3.3763 2.1690 1.8265 1.5672 1.5672 1.5077 0.9638 0.9638 1.1455 1.1455
0.9386 0.7591 0.7591 0.8868 0.8148 0.7378 0.6408 0.5637 0.4809 0.4809
0.0991 0.0991 0.4603 0.3874 0.3874 0.3688 0.2713 0.2713 0.1638 0.1687
0.1687 0.1967 0.2174 0.3287 0.3105 0.2390 0.2432 0.2868 0.2853 0.2709
0.2597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.27877667
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402615.72165335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77188252
PAW double counting = 61888.26378777 -60266.78904889
entropy T*S EENTRO = -0.00177705
eigenvalues EBANDS = -2613.25883296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40660054 eV
energy without entropy = -416.40482350 energy(sigma->0) = -416.40600819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16814
total energy-change (2. order) :-0.1263357E+00 (-0.7822987E-03)
number of electron 674.0000010 magnetization 0.8265927
augmentation part 200.3498511 magnetization 0.7694350
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.237553 electrons x Angstroem
Tr[quadrupol] -14408.480106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001651 eV
added-field ion interaction 14.046412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25807E+00 rms(broyden)= 0.25807E+00
rms(prec ) = 0.27406E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7176
3.9267 2.2086 1.7826 1.6283 1.6283 1.5920 1.0001 1.0001 1.1254 1.1254
1.0227 0.7641 0.7641 0.8442 0.8075 0.7378 0.7378 0.5288 0.4719 0.4719
0.4401 0.4401 0.4789 0.0987 0.0987 0.3733 0.3733 0.2728 0.2728 0.1640
0.1686 0.1686 0.1936 0.3237 0.2920 0.2862 0.2862 0.2670 0.2321 0.2553
0.2389 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.69704256
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402617.33498456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61105088
PAW double counting = 61880.70422714 -60259.26320356
entropy T*S EENTRO = -0.00168830
eigenvalues EBANDS = -2609.99564515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53293624 eV
energy without entropy = -416.53124794 energy(sigma->0) = -416.53237347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16932
total energy-change (2. order) : 0.2213244E-01 (-0.8520143E-03)
number of electron 674.0000010 magnetization 0.5591493
augmentation part 200.3395388 magnetization 0.5835324
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.196980 electrons x Angstroem
Tr[quadrupol] -14408.675805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001135 eV
added-field ion interaction 12.235021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23072E+00 rms(broyden)= 0.23072E+00
rms(prec ) = 0.24572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7289
4.0761 2.2691 1.7946 1.7946 1.6987 1.6987 0.9938 0.9938 1.2122 1.0121
1.0121 0.7808 0.7808 0.7594 0.7594 0.8321 0.8059 0.6014 0.4941 0.4941
0.0984 0.0984 0.4879 0.4879 0.4604 0.4146 0.4146 0.1630 0.1682 0.1682
0.2768 0.2768 0.1945 0.3400 0.3164 0.2300 0.2389 0.2477 0.2986 0.2619
0.2670 0.2760 0.2916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.88616698
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402622.79983860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58041834
PAW double counting = 61873.65020117 -60252.23471465
entropy T*S EENTRO = -0.00153379
eigenvalues EBANDS = -2602.64176799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51080380 eV
energy without entropy = -416.50927001 energy(sigma->0) = -416.51029253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17231
total energy-change (2. order) :-0.2653160E-01 (-0.1325175E-02)
number of electron 674.0000010 magnetization 0.4312535
augmentation part 200.3240818 magnetization 0.4810026
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.140253 electrons x Angstroem
Tr[quadrupol] -14408.790776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000575 eV
added-field ion interaction 8.711566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19471E+00 rms(broyden)= 0.19471E+00
rms(prec ) = 0.20843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7519
4.4730 2.5918 1.9079 1.9079 1.6436 1.6436 1.2505 0.8701 0.8701 1.0623
1.0623 0.9960 0.9960 0.7809 0.7809 0.8349 0.8035 0.7277 0.5033 0.5033
0.5131 0.5131 0.4681 0.4038 0.4038 0.1056 0.1056 0.3598 0.3598 0.2784
0.2784 0.1629 0.1677 0.1677 0.1960 0.3132 0.2284 0.2402 0.2402 0.2512
0.2885 0.2885 0.2697 0.2724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.36327159
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402629.70819915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48750942
PAW double counting = 61865.15367668 -60243.75103819
entropy T*S EENTRO = -0.00117775
eigenvalues EBANDS = -2592.13164274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53733539 eV
energy without entropy = -416.53615764 energy(sigma->0) = -416.53694281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17195
total energy-change (2. order) :-0.5592458E-01 (-0.1282246E-02)
number of electron 674.0000010 magnetization 0.3152320
augmentation part 200.3079818 magnetization 0.3522471
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.084960 electrons x Angstroem
Tr[quadrupol] -14408.937901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000211 eV
added-field ion interaction 5.530639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16490E+00 rms(broyden)= 0.16490E+00
rms(prec ) = 0.17753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7734
4.4770 2.4651 1.8647 1.6845 1.6845 1.4333 1.4333 1.2187 0.7868 0.7868
0.9844 0.9844 0.8675 0.8675 0.8977 0.8107 0.6322 0.6322 0.1022 0.1022
0.3975 0.3975 0.4831 0.4510 0.4510 0.3832 0.1685 0.1792 0.3419 0.2860
0.2860 0.2262 0.2262 0.3059 0.2526 0.2633 0.2633 0.2948 0.2918 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.18270885
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402637.74187816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36400527
PAW double counting = 61857.31018787 -60235.89990732
entropy T*S EENTRO = -0.00104755
eigenvalues EBANDS = -2580.85759366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59325997 eV
energy without entropy = -416.59221241 energy(sigma->0) = -416.59291078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16581
total energy-change (2. order) :-0.9313394E-01 (-0.5455162E-03)
number of electron 674.0000010 magnetization 0.3628176
augmentation part 200.2963722 magnetization 0.4251657
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.042907 electrons x Angstroem
Tr[quadrupol] -14409.408049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction 2.793115 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14313E+00 rms(broyden)= 0.14313E+00
rms(prec ) = 0.15620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7831
4.8088 2.7495 1.8608 1.8608 1.5321 1.4469 1.4469 0.8135 0.8135 1.1912
1.0122 1.0122 0.8808 0.8808 0.8904 0.8097 0.6464 0.6199 0.1087 0.1087
0.4084 0.4084 0.4841 0.4504 0.4504 0.3671 0.3671 0.3862 0.1693 0.1787
0.2765 0.2765 0.2240 0.2240 0.3056 0.3056 0.2457 0.2537 0.2700 0.2732
0.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.44534283
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402650.58136607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24561039
PAW double counting = 61858.87480153 -60237.43694490
entropy T*S EENTRO = -0.00059761
eigenvalues EBANDS = -2565.28350483
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68639391 eV
energy without entropy = -416.68579630 energy(sigma->0) = -416.68619471
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16098
total energy-change (2. order) :-0.3869717E-01 (-0.3749330E-03)
number of electron 674.0000010 magnetization 0.3516410
augmentation part 200.2880948 magnetization 0.3790809
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.015830 electrons x Angstroem
Tr[quadrupol] -14409.422130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 1.030491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13356E+00 rms(broyden)= 0.13356E+00
rms(prec ) = 0.14485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8237
6.1539 3.2238 1.9277 1.9277 1.5449 1.4089 1.4089 0.8684 0.8684 1.1768
0.9359 0.9359 0.9209 0.9209 0.9111 0.7784 0.7499 0.7499 0.5792 0.1065
0.1065 0.3836 0.3836 0.4806 0.4548 0.4320 0.3710 0.3710 0.2822 0.2822
0.1694 0.1777 0.1911 0.2250 0.3096 0.3024 0.2379 0.2898 0.2457 0.2762
0.2685 0.2573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.68276546
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402654.16431102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16566568
PAW double counting = 61854.82661715 -60233.38069695
entropy T*S EENTRO = -0.00071389
eigenvalues EBANDS = -2559.90468225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72509108 eV
energy without entropy = -416.72437719 energy(sigma->0) = -416.72485311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16626
total energy-change (2. order) :-0.5672781E-01 (-0.6158280E-03)
number of electron 674.0000010 magnetization 0.3128116
augmentation part 200.2779527 magnetization 0.3134357
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.033861 electrons x Angstroem
Tr[quadrupol] -14409.635985
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction -2.204238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11745E+00 rms(broyden)= 0.11744E+00
rms(prec ) = 0.12737E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8441
6.8295 3.3829 1.9498 1.9498 1.5707 1.4130 1.4130 1.2970 0.8566 0.8566
1.1780 0.9821 0.9821 0.9048 0.8184 0.8184 0.8132 0.7581 0.5612 0.1043
0.1043 0.4876 0.4565 0.3857 0.3857 0.4272 0.1678 0.1752 0.1827 0.3948
0.3610 0.3610 0.2860 0.2860 0.2252 0.3026 0.3053 0.2363 0.2851 0.2726
0.2657 0.2489 0.2539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.44800998
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402662.85103682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05480038
PAW double counting = 61850.17404759 -60228.72874093
entropy T*S EENTRO = -0.00048925
eigenvalues EBANDS = -2547.92867459
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78181888 eV
energy without entropy = -416.78132963 energy(sigma->0) = -416.78165580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16214
total energy-change (2. order) :-0.5474878E-01 (-0.5052181E-03)
number of electron 674.0000010 magnetization 0.2644012
augmentation part 200.2690556 magnetization 0.2523529
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.089393 electrons x Angstroem
Tr[quadrupol] -14409.983727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000234 eV
added-field ion interaction -5.819168 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10179E+00 rms(broyden)= 0.10178E+00
rms(prec ) = 0.11031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8758
7.6476 3.5497 2.0597 2.0597 1.7679 1.4816 1.3893 1.3893 0.8616 0.8616
1.0136 1.0136 1.1652 0.8627 0.8627 0.9276 0.8060 0.8060 0.5719 0.5719
0.1053 0.1053 0.4674 0.4729 0.3822 0.3822 0.4294 0.1663 0.1710 0.1807
0.3541 0.3541 0.2845 0.2845 0.3285 0.3043 0.3043 0.2305 0.2357 0.2433
0.2557 0.2695 0.2741 0.2808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.83287996
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402674.33316712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95593743
PAW double counting = 61847.11314744 -60225.67866000
entropy T*S EENTRO = -0.00045444
eigenvalues EBANDS = -2532.77651567
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83656766 eV
energy without entropy = -416.83611323 energy(sigma->0) = -416.83641618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15716
total energy-change (2. order) :-0.4489045E-01 (-0.3928082E-03)
number of electron 674.0000010 magnetization 0.1645323
augmentation part 200.2608094 magnetization 0.1497173
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.142089 electrons x Angstroem
Tr[quadrupol] -14410.340573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000591 eV
added-field ion interaction -9.673443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87536E-01 rms(broyden)= 0.87534E-01
rms(prec ) = 0.95065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8943
7.7905 3.1540 2.1223 2.1223 1.6966 1.3013 1.3013 0.8538 0.8538 0.9562
0.9562 1.1208 1.0335 0.9651 0.9651 0.8152 0.6445 0.5799 0.5799 0.5513
0.1238 0.1238 0.4512 0.4051 0.3609 0.3609 0.3510 0.2962 0.2962 0.1681
0.1742 0.1840 0.2262 0.3052 0.2929 0.2427 0.2490 0.2533 0.2716 0.2716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.97824777
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402686.16108253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87830455
PAW double counting = 61845.63204109 -60224.20222198
entropy T*S EENTRO = -0.00039114
eigenvalues EBANDS = -2517.05662061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88145811 eV
energy without entropy = -416.88106697 energy(sigma->0) = -416.88132773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14954
total energy-change (2. order) :-0.1104605E-01 (-0.2208074E-03)
number of electron 674.0000010 magnetization 0.0957881
augmentation part 200.2545528 magnetization 0.0968733
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.188369 electrons x Angstroem
Tr[quadrupol] -14410.709728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001038 eV
added-field ion interaction -13.948235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78835E-01 rms(broyden)= 0.78834E-01
rms(prec ) = 0.85446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9208
8.4339 3.6681 2.2219 2.2219 1.7166 1.3113 1.3113 0.8855 0.8855 0.9472
0.9472 1.1121 1.0141 1.0141 1.0161 0.8164 0.6277 0.6277 0.5921 0.5921
0.5051 0.1212 0.1212 0.4180 0.3928 0.3624 0.3624 0.2917 0.2917 0.3302
0.1830 0.1715 0.1680 0.2056 0.2994 0.2785 0.2785 0.2679 0.2409 0.2512
0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.70300883
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402698.42932972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84868678
PAW double counting = 61844.50744541 -60223.07520942
entropy T*S EENTRO = -0.00031777
eigenvalues EBANDS = -2500.49705302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89250416 eV
energy without entropy = -416.89218639 energy(sigma->0) = -416.89239824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15133
total energy-change (2. order) :-0.1762565E-01 (-0.2700095E-03)
number of electron 674.0000010 magnetization -0.0031058
augmentation part 200.2460983 magnetization 0.0056340
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.235648 electrons x Angstroem
Tr[quadrupol] -14411.021924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001625 eV
added-field ion interaction -18.152276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67797E-01 rms(broyden)= 0.67795E-01
rms(prec ) = 0.73211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9384
8.7342 3.9043 2.6793 2.2132 1.7186 1.3100 1.3100 0.8379 0.8379 1.0056
1.0056 1.1773 1.0852 1.0852 0.9115 0.8174 0.7109 0.7109 0.5873 0.5873
0.5383 0.1180 0.1180 0.4423 0.4046 0.3570 0.3570 0.3710 0.2939 0.2939
0.1686 0.1686 0.1814 0.1976 0.3193 0.2984 0.2489 0.2489 0.2477 0.2719
0.2719 0.2674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.49838126
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402709.71039654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80448984
PAW double counting = 61844.27258292 -60222.83913786
entropy T*S EENTRO = -0.00030944
eigenvalues EBANDS = -2484.98600475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91012981 eV
energy without entropy = -416.90982038 energy(sigma->0) = -416.91002667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14192
total energy-change (2. order) :-0.1598318E-03 (-0.1744428E-03)
number of electron 674.0000010 magnetization -0.0715613
augmentation part 200.2395922 magnetization -0.0462481
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.276254 electrons x Angstroem
Tr[quadrupol] -14411.356548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002233 eV
added-field ion interaction -21.280195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58542E-01 rms(broyden)= 0.58540E-01
rms(prec ) = 0.63236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9742
9.7898 4.1815 3.0365 2.2123 1.6721 1.3633 1.3633 1.3362 1.0208 1.0208
0.8215 0.8215 1.0830 1.0830 0.9020 0.9020 0.8053 0.7384 0.5844 0.5844
0.5375 0.5375 0.1091 0.1091 0.4230 0.3875 0.3525 0.3525 0.1677 0.1677
0.1809 0.1971 0.2917 0.2917 0.3199 0.3050 0.3017 0.2358 0.2443 0.2480
0.2702 0.2702 0.2671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.36985376
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402720.07404112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78530653
PAW double counting = 61843.82849627 -60222.39175310
entropy T*S EENTRO = -0.00027762
eigenvalues EBANDS = -2471.47813912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91028965 eV
energy without entropy = -416.91001202 energy(sigma->0) = -416.91019711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14189
total energy-change (2. order) : 0.6362846E-02 (-0.1760870E-03)
number of electron 674.0000010 magnetization -0.1111974
augmentation part 200.2327458 magnetization -0.0787019
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.316986 electrons x Angstroem
Tr[quadrupol] -14411.684271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002940 eV
added-field ion interaction -24.417809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48144E-01 rms(broyden)= 0.48142E-01
rms(prec ) = 0.52046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9759
9.9389 4.2286 3.2122 2.2125 1.5935 1.4556 1.3740 1.3740 1.0884 1.0884
0.7783 0.7783 1.0687 1.0687 0.9502 0.9502 0.8098 0.7413 0.5977 0.5977
0.5704 0.5704 0.4702 0.1150 0.1150 0.4015 0.3543 0.3543 0.3615 0.2929
0.2929 0.1667 0.1667 0.1809 0.1971 0.3198 0.2903 0.2903 0.2693 0.2693
0.2394 0.2435 0.2517 0.2517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.23153297
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402730.47387699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77634134
PAW double counting = 61842.70318826 -60221.25937049
entropy T*S EENTRO = -0.00030065
eigenvalues EBANDS = -2457.93170598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90392680 eV
energy without entropy = -416.90362615 energy(sigma->0) = -416.90382658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12063
total energy-change (2. order) : 0.3504542E-02 (-0.4775378E-04)
number of electron 674.0000010 magnetization -0.0872717
augmentation part 200.2293106 magnetization -0.0491709
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.337564 electrons x Angstroem
Tr[quadrupol] -14411.862605
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003334 eV
added-field ion interaction -26.002985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43053E-01 rms(broyden)= 0.43052E-01
rms(prec ) = 0.46476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9255
7.3862 3.5869 3.3473 2.1955 1.5012 1.4102 1.4102 1.2423 1.1366 1.1366
1.0087 1.0087 0.9497 0.8253 0.7957 0.7167 0.6370 0.5929 0.5173 0.4191
0.1496 0.1496 0.2909 0.2909 0.3770 0.3521 0.3521 0.3562 0.1664 0.1664
0.1908 0.1908 0.3027 0.3027 0.2326 0.2467 0.2557 0.2757 0.2757 0.2689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.64596263
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402736.01874325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77154557
PAW double counting = 61842.08517173 -60220.63916186
entropy T*S EENTRO = -0.00032355
eigenvalues EBANDS = -2450.79513827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90042226 eV
energy without entropy = -416.90009871 energy(sigma->0) = -416.90031441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15538
total energy-change (2. order) : 0.1438932E-01 (-0.3491171E-03)
number of electron 674.0000010 magnetization -0.0734441
augmentation part 200.2186082 magnetization -0.0496053
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.391880 electrons x Angstroem
Tr[quadrupol] -14412.347122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004493 eV
added-field ion interaction -29.017761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32146E-01 rms(broyden)= 0.32142E-01
rms(prec ) = 0.34124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9507
8.3157 3.8033 3.3424 2.1989 1.4921 1.4921 1.4612 1.2077 1.2077 1.2153
0.9854 0.9854 1.0043 0.8700 0.7966 0.7490 0.6292 0.6292 0.5771 0.4649
0.4124 0.3611 0.3611 0.2799 0.2799 0.3575 0.1566 0.1566 0.1653 0.1653
0.1925 0.1925 0.3265 0.2319 0.2991 0.2991 0.2473 0.2558 0.2731 0.2731
0.2645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.63002754
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402750.13086350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76072244
PAW double counting = 61839.81174708 -60218.36236013
entropy T*S EENTRO = -0.00037969
eigenvalues EBANDS = -2433.64519142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88603293 eV
energy without entropy = -416.88565324 energy(sigma->0) = -416.88590637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.5579338E-02 (-0.1415516E-04)
number of electron 674.0000010 magnetization -0.0477763
augmentation part 200.2181061 magnetization -0.0258598
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.394482 electrons x Angstroem
Tr[quadrupol] -14412.398627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004553 eV
added-field ion interaction -29.210418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29211E-01 rms(broyden)= 0.29211E-01
rms(prec ) = 0.31326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9577
8.7534 3.7814 3.3375 2.2491 1.6321 1.6321 1.4185 1.2829 1.2829 1.1707
0.9953 0.9953 1.0203 0.8869 0.7957 0.7510 0.6423 0.6423 0.6043 0.1198
0.4583 0.4003 0.4003 0.4050 0.2950 0.2950 0.3527 0.3342 0.1641 0.1687
0.1776 0.2007 0.2007 0.2071 0.2348 0.3049 0.2967 0.2826 0.2554 0.2563
0.2701 0.2701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.43731104
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402751.39592906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75557453
PAW double counting = 61838.86362702 -60217.41484787
entropy T*S EENTRO = -0.00035989
eigenvalues EBANDS = -2432.18725279
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89161227 eV
energy without entropy = -416.89125238 energy(sigma->0) = -416.89149231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10427
total energy-change (2. order) :-0.1036660E-02 (-0.1854546E-04)
number of electron 674.0000010 magnetization -0.0480281
augmentation part 200.2162184 magnetization -0.0323314
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.407008 electrons x Angstroem
Tr[quadrupol] -14412.521408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004846 eV
added-field ion interaction -30.137947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25333E-01 rms(broyden)= 0.25332E-01
rms(prec ) = 0.27103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9545
8.7388 3.6306 3.3618 2.3683 1.7847 1.7847 1.3211 1.3211 1.3412 1.1005
1.1005 0.9958 0.9958 0.8847 0.7865 0.7853 0.6863 0.6341 0.6113 0.5152
0.5152 0.4520 0.1262 0.1576 0.1665 0.1734 0.1777 0.1896 0.3545 0.3545
0.2960 0.2960 0.3325 0.3127 0.3127 0.2227 0.2391 0.2931 0.2495 0.2570
0.2692 0.2692 0.2803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.50948820
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402754.95957313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75160737
PAW double counting = 61837.74073017 -60216.29175841
entropy T*S EENTRO = -0.00042839
eigenvalues EBANDS = -2427.69297948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89264893 eV
energy without entropy = -416.89222054 energy(sigma->0) = -416.89250613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11004
total energy-change (2. order) : 0.1143832E-02 (-0.3136187E-04)
number of electron 674.0000010 magnetization -0.0442862
augmentation part 200.2133482 magnetization -0.0305624
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.425306 electrons x Angstroem
Tr[quadrupol] -14412.617889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005292 eV
added-field ion interaction -32.761847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20821E-01 rms(broyden)= 0.20820E-01
rms(prec ) = 0.22216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9631
8.7338 3.5310 3.5310 2.8938 1.8091 1.8091 1.3769 1.3769 1.2565 1.1123
1.1123 0.9958 0.9958 0.8601 0.8601 0.8015 0.7427 0.6389 0.6389 0.6340
0.5251 0.4519 0.1104 0.3273 0.3273 0.3658 0.3658 0.1643 0.1660 0.1738
0.1738 0.1914 0.3364 0.3013 0.3013 0.2278 0.2278 0.3146 0.2983 0.2518
0.2587 0.2587 0.2729 0.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.88514309
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402759.68935716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74832685
PAW double counting = 61836.56759406 -60215.11785412
entropy T*S EENTRO = -0.00043643
eigenvalues EBANDS = -2420.33518616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89150510 eV
energy without entropy = -416.89106867 energy(sigma->0) = -416.89135962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11771
total energy-change (2. order) : 0.9935563E-03 (-0.4868689E-04)
number of electron 674.0000010 magnetization -0.0256648
augmentation part 200.2098927 magnetization -0.0149754
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.447000 electrons x Angstroem
Tr[quadrupol] -14412.823168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005845 eV
added-field ion interaction -34.432923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15759E-01 rms(broyden)= 0.15758E-01
rms(prec ) = 0.16987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9283
7.7145 3.2538 3.2538 2.5133 1.8976 1.5496 1.4850 1.1060 0.9842 0.9842
0.9930 0.9930 0.9455 0.7907 0.7907 0.6783 0.5853 0.0877 0.5024 0.4384
0.4384 0.3648 0.3648 0.3924 0.3264 0.3264 0.1659 0.1692 0.1767 0.1883
0.1953 0.3190 0.3190 0.2895 0.2395 0.2760 0.2633 0.2633 0.2574 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.21351345
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402765.77141379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74341419
PAW double counting = 61835.19408892 -60213.74349255
entropy T*S EENTRO = -0.00044559
eigenvalues EBANDS = -2412.57644093
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89051154 eV
energy without entropy = -416.89006595 energy(sigma->0) = -416.89036301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9853
total energy-change (2. order) :-0.2978784E-03 (-0.1536486E-04)
number of electron 674.0000010 magnetization -0.0068252
augmentation part 200.2087610 magnetization -0.0027484
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.455943 electrons x Angstroem
Tr[quadrupol] -14412.830295
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006082 eV
added-field ion interaction -36.482182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12126E-01 rms(broyden)= 0.12126E-01
rms(prec ) = 0.13212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9409
7.7585 3.4766 3.4766 2.5140 1.9418 1.5404 1.4806 1.0249 1.0249 1.1069
1.0712 1.0712 0.9450 0.8476 0.7901 0.7043 0.7043 0.0900 0.5169 0.4730
0.4358 0.4358 0.3934 0.3934 0.3349 0.3349 0.1658 0.1693 0.1751 0.1883
0.1950 0.3272 0.3272 0.3168 0.2873 0.2752 0.2399 0.2626 0.2529 0.2529
0.2562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.16401820
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402768.01234934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73987674
PAW double counting = 61833.40712807 -60211.95831052
entropy T*S EENTRO = -0.00045687
eigenvalues EBANDS = -2408.28098044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89080942 eV
energy without entropy = -416.89035255 energy(sigma->0) = -416.89065713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8176
total energy-change (2. order) :-0.8270331E-03 (-0.5159994E-05)
number of electron 674.0000010 magnetization -0.0011637
augmentation part 200.2077652 magnetization -0.0011307
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.462206 electrons x Angstroem
Tr[quadrupol] -14412.814116
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006250 eV
added-field ion interaction -38.362376 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10179E-01 rms(broyden)= 0.10178E-01
rms(prec ) = 0.10867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9903
8.0054 5.2224 3.6607 2.5326 1.9227 1.5902 1.4611 1.2332 1.2332 1.0090
1.0090 1.0930 0.9243 0.9243 0.7815 0.7815 0.6727 0.6070 0.5000 0.4444
0.4444 0.0906 0.3851 0.3851 0.3364 0.3364 0.3441 0.3441 0.1647 0.1675
0.1748 0.1811 0.1950 0.3179 0.3068 0.2923 0.2341 0.2403 0.2713 0.2651
0.2575 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.28365584
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402769.61946084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73770002
PAW double counting = 61832.62391467 -60211.17449516
entropy T*S EENTRO = -0.00047877
eigenvalues EBANDS = -2404.79273696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89163646 eV
energy without entropy = -416.89115769 energy(sigma->0) = -416.89147687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10883
total energy-change (2. order) :-0.3093225E-03 (-0.3159895E-04)
number of electron 674.0000010 magnetization -0.0048788
augmentation part 200.2044458 magnetization -0.0062565
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.479919 electrons x Angstroem
Tr[quadrupol] -14412.906844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006738 eV
added-field ion interaction -41.264425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55198E-02 rms(broyden)= 0.55180E-02
rms(prec ) = 0.58197E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0144
8.3129 6.1063 3.6793 2.5209 1.9002 1.7960 1.4627 1.2924 1.2924 1.0809
0.9815 0.9815 0.9461 0.9461 0.7933 0.7933 0.6879 0.6879 0.5132 0.0920
0.4461 0.4461 0.4012 0.4012 0.4062 0.3337 0.3337 0.1654 0.1677 0.1751
0.1798 0.1938 0.3405 0.3219 0.3219 0.3079 0.2904 0.2348 0.2401 0.2710
0.2651 0.2571 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.38111814
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402774.65299943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73406212
PAW double counting = 61831.76487566 -60210.31305902
entropy T*S EENTRO = -0.00049417
eigenvalues EBANDS = -2396.85571383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89194578 eV
energy without entropy = -416.89145161 energy(sigma->0) = -416.89178105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8276
total energy-change (2. order) :-0.4784094E-04 (-0.7142156E-05)
number of electron 674.0000010 magnetization -0.0086822
augmentation part 200.2031096 magnetization -0.0096831
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.487575 electrons x Angstroem
Tr[quadrupol] -14412.898761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006955 eV
added-field ion interaction -43.377430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31319E-02 rms(broyden)= 0.31305E-02
rms(prec ) = 0.32667E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0276
8.4678 6.4728 3.7245 2.5972 2.0112 2.0112 1.4497 1.3447 1.3447 1.0854
0.9653 0.9653 0.9550 0.9550 0.8010 0.8010 0.7535 0.6958 0.5867 0.5004
0.0927 0.4295 0.4295 0.4103 0.4103 0.3354 0.3354 0.1648 0.1671 0.1751
0.1791 0.1937 0.3320 0.3320 0.3238 0.3238 0.2267 0.2915 0.2915 0.2382
0.2708 0.2663 0.2572 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.26789713
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402776.69971131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73185775
PAW double counting = 61831.29023414 -60209.83821917
entropy T*S EENTRO = -0.00050513
eigenvalues EBANDS = -2392.69381178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89199362 eV
energy without entropy = -416.89148849 energy(sigma->0) = -416.89182524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6958
total energy-change (2. order) :-0.2341812E-03 (-0.2074842E-05)
number of electron 674.0000010 magnetization -0.0053038
augmentation part 200.2027079 magnetization -0.0054903
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.486353 electrons x Angstroem
Tr[quadrupol] -14413.956427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006920 eV
added-field ion interaction -22.953470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34866E-02 rms(broyden)= 0.34861E-02
rms(prec ) = 0.49814E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9569
7.9278 3.3763 3.3763 2.2103 2.2103 1.8819 1.4675 1.4675 1.1600 1.0884
1.0092 0.8389 0.8389 0.8353 0.7525 0.6990 0.5823 0.0471 0.4686 0.4686
0.4379 0.4135 0.3623 0.3623 0.1654 0.1674 0.1755 0.1908 0.1953 0.3327
0.3327 0.2309 0.3007 0.3007 0.2411 0.2989 0.2505 0.2654 0.2654 0.2786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.69189156
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402777.37834534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73002731
PAW double counting = 61831.06294110 -60209.61115740
entropy T*S EENTRO = -0.00049933
eigenvalues EBANDS = -2412.43735045
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89222780 eV
energy without entropy = -416.89172847 energy(sigma->0) = -416.89206136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6170
total energy-change (2. order) : 0.1271237E-04 (-0.7039210E-06)
number of electron 674.0000010 magnetization -0.0022959
augmentation part 200.2024874 magnetization -0.0035729
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.487520 electrons x Angstroem
Tr[quadrupol] -14414.407324
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006953 eV
added-field ion interaction -14.281116 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21005E-02 rms(broyden)= 0.21001E-02
rms(prec ) = 0.29627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9656
8.2944 3.3565 3.3565 2.3306 2.3306 1.9329 1.4841 1.4841 1.2381 1.0596
1.0351 1.0351 0.8488 0.7924 0.7901 0.6993 0.5821 0.0348 0.4696 0.4696
0.4806 0.4139 0.3997 0.3471 0.3471 0.1644 0.1674 0.1752 0.1910 0.1936
0.3309 0.3309 0.2954 0.2954 0.2329 0.2411 0.2970 0.2505 0.2666 0.2666
0.2779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.36421254
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402777.56692707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72952146
PAW double counting = 61830.86834223 -60209.41649318
entropy T*S EENTRO = -0.00050458
eigenvalues EBANDS = -2420.92063124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89221509 eV
energy without entropy = -416.89171050 energy(sigma->0) = -416.89204689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 107) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6664
total energy-change (2. order) :-0.2930433E-03 (-0.9062739E-06)
number of electron 674.0000010 magnetization 0.0001876
augmentation part 200.2023940 magnetization -0.0014640
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.489745 electrons x Angstroem
Tr[quadrupol] -14414.633273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007017 eV
added-field ion interaction -9.962667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16938E-02 rms(broyden)= 0.16932E-02
rms(prec ) = 0.21888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9764
8.6011 3.3841 3.3841 2.3280 2.3280 1.8587 1.6812 1.4528 1.4528 1.2102
1.0829 1.0398 0.8418 0.8418 0.8216 0.6976 0.0103 0.5963 0.5827 0.4966
0.4966 0.4095 0.4040 0.1645 0.1663 0.1749 0.3570 0.3570 0.1879 0.1937
0.3380 0.3380 0.3221 0.2865 0.2865 0.2355 0.2416 0.2499 0.2730 0.2730
0.2695 0.2903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.68259721
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402777.57576572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72859184
PAW double counting = 61830.80007463 -60209.34843202
entropy T*S EENTRO = -0.00051290
eigenvalues EBANDS = -2425.22932592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89250813 eV
energy without entropy = -416.89199523 energy(sigma->0) = -416.89233716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 108) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6325
total energy-change (2. order) :-0.3329618E-03 (-0.8457909E-06)
number of electron 674.0000010 magnetization -0.0023934
augmentation part 200.2021769 magnetization -0.0040556
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.491508 electrons x Angstroem
Tr[quadrupol] -14414.640924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007067 eV
added-field ion interaction -9.998534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24760E-02 rms(broyden)= 0.24757E-02
rms(prec ) = 0.35621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9793
8.6395 3.3928 3.3928 2.6048 2.0749 2.0749 1.7681 1.5122 1.5122 1.2361
1.0633 1.0334 0.8839 0.8586 0.8371 0.7014 0.0107 0.5364 0.5364 0.5904
0.5844 0.4811 0.4260 0.3955 0.3686 0.3354 0.3354 0.1643 0.1663 0.1742
0.1910 0.1910 0.3257 0.3157 0.2816 0.2816 0.2355 0.2410 0.2496 0.2906
0.2719 0.2719 0.2695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.64668049
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402777.70213720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72774418
PAW double counting = 61830.85134752 -60209.39960311
entropy T*S EENTRO = -0.00052232
eigenvalues EBANDS = -2425.06661540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89284109 eV
energy without entropy = -416.89231877 energy(sigma->0) = -416.89266698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 109) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6030
total energy-change (2. order) :-0.8479825E-04 (-0.7972083E-06)
number of electron 674.0000010 magnetization -0.0041439
augmentation part 200.2017506 magnetization -0.0052140
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.494159 electrons x Angstroem
Tr[quadrupol] -14414.589479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007144 eV
added-field ion interaction -11.526821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24210E-02 rms(broyden)= 0.24207E-02
rms(prec ) = 0.35878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9883
8.6475 3.2862 3.2862 3.2596 2.1772 2.1772 1.6501 1.5838 1.5838 1.2418
1.0594 1.0222 1.0222 0.8492 0.8223 0.7313 0.6870 0.6870 0.0109 0.5814
0.5099 0.5099 0.4217 0.3965 0.1635 0.1654 0.1739 0.3681 0.3310 0.3310
0.1914 0.1914 0.3449 0.3248 0.2740 0.2740 0.2334 0.2408 0.2489 0.3004
0.3004 0.2769 0.2769 0.2691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.11831657
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402778.18292796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72670581
PAW double counting = 61830.76602828 -60209.31413387
entropy T*S EENTRO = -0.00052597
eigenvalues EBANDS = -2423.05665350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89292589 eV
energy without entropy = -416.89239993 energy(sigma->0) = -416.89275057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 110) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4857
total energy-change (2. order) :-0.1129119E-03 (-0.2670191E-06)
number of electron 674.0000010 magnetization -0.0028055
augmentation part 200.2016471 magnetization -0.0033688
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.494734 electrons x Angstroem
Tr[quadrupol] -14414.522096
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007160 eV
added-field ion interaction -13.016331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14904E-02 rms(broyden)= 0.14900E-02
rms(prec ) = 0.21639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9694
7.8300 3.4288 3.4288 2.2659 1.9637 1.9637 1.5039 1.5039 1.1839 1.0933
0.9895 0.8754 0.8754 0.7936 0.7563 0.0013 0.6593 0.6593 0.6092 0.4737
0.4737 0.4528 0.4099 0.1668 0.1736 0.1813 0.3895 0.2027 0.3323 0.3323
0.3299 0.3071 0.3071 0.2425 0.2957 0.2481 0.2799 0.2581 0.2674 0.2674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.62878963
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402778.30051135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72604605
PAW double counting = 61830.73112299 -60209.27905686
entropy T*S EENTRO = -0.00052219
eigenvalues EBANDS = -2421.44917182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89303880 eV
energy without entropy = -416.89251662 energy(sigma->0) = -416.89286474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 111) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5732
total energy-change (2. order) :-0.1779610E-03 (-0.3787055E-06)
number of electron 674.0000010 magnetization -0.0017038
augmentation part 200.2019134 magnetization -0.0022636
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.492802 electrons x Angstroem
Tr[quadrupol] -14414.505930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007105 eV
added-field ion interaction -12.965509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33871E-03 rms(broyden)= 0.33661E-03
rms(prec ) = 0.36521E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9708
7.8099 4.0675 3.2830 2.1639 2.0056 2.0056 1.5003 1.5003 1.1947 1.1947
0.9873 0.8713 0.8713 0.8122 0.7405 0.7405 0.0057 0.6456 0.5534 0.5534
0.4770 0.4770 0.4083 0.4083 0.1664 0.1717 0.1825 0.2028 0.3554 0.3291
0.3291 0.3219 0.3073 0.3073 0.2419 0.2481 0.2896 0.2578 0.2804 0.2677
0.2677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.67966792
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402777.88240172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72604384
PAW double counting = 61830.82782955 -60209.37559304
entropy T*S EENTRO = -0.00051461
eigenvalues EBANDS = -2421.91851344
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89321676 eV
energy without entropy = -416.89270215 energy(sigma->0) = -416.89304523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 112) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) :-0.1030876E-03 (-0.1924903E-06)
number of electron 674.0000010 magnetization -0.0019853
augmentation part 200.2019959 magnetization -0.0026068
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.492255 electrons x Angstroem
Tr[quadrupol] -14414.424586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007089 eV
added-field ion interaction -14.419810 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54213E-03 rms(broyden)= 0.54104E-03
rms(prec ) = 0.75436E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9765
7.8473 4.2376 3.2235 2.2322 2.0970 2.0970 1.6009 1.5009 1.2907 1.0935
0.9834 0.9322 0.9322 0.8074 0.7612 0.7612 0.0065 0.6497 0.6497 0.6368
0.4616 0.4616 0.4510 0.4183 0.1655 0.1726 0.1784 0.3820 0.2021 0.3525
0.3228 0.3228 0.3145 0.3058 0.3058 0.2420 0.2480 0.2934 0.2582 0.2785
0.2675 0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.22538248
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402777.70364721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72599487
PAW double counting = 61830.86730946 -60209.41502843
entropy T*S EENTRO = -0.00051444
eigenvalues EBANDS = -2420.64308132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89331985 eV
energy without entropy = -416.89280541 energy(sigma->0) = -416.89314837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 113) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3634
total energy-change (2. order) :-0.8249782E-04 (-0.8502457E-07)
number of electron 674.0000010 magnetization -0.0023017
augmentation part 200.2019674 magnetization -0.0027251
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.492578 electrons x Angstroem
Tr[quadrupol] -14414.351149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007098 eV
added-field ion interaction -15.898925 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54480E-03 rms(broyden)= 0.54379E-03
rms(prec ) = 0.76116E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9805
7.8588 4.5201 3.2281 2.2238 2.1074 2.1074 1.6775 1.4984 1.3824 1.1289
1.1289 1.0209 0.9042 0.0067 0.7744 0.7744 0.8017 0.6944 0.6944 0.6322
0.4925 0.4475 0.4475 0.4107 0.4107 0.1650 0.1726 0.1782 0.1969 0.3620
0.2279 0.3331 0.3331 0.3135 0.3068 0.3068 0.2450 0.2530 0.2995 0.2590
0.2708 0.2818 0.2818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.74625792
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402777.71150444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72581654
PAW double counting = 61830.88372659 -60209.43134159
entropy T*S EENTRO = -0.00051225
eigenvalues EBANDS = -2419.15610987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89340235 eV
energy without entropy = -416.89289009 energy(sigma->0) = -416.89323160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 114) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4063
total energy-change (2. order) :-0.9815594E-04 (-0.1239466E-06)
number of electron 674.0000010 magnetization -0.0026315
augmentation part 200.2019028 magnetization -0.0027844
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.493240 electrons x Angstroem
Tr[quadrupol] -14414.279985
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007117 eV
added-field ion interaction -17.391924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36632E-03 rms(broyden)= 0.36480E-03
rms(prec ) = 0.50800E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9995
7.8689 4.9746 3.5446 2.2815 2.1573 2.1573 1.8131 1.5487 1.4201 1.1761
1.1761 1.0232 0.9079 0.8078 0.8078 0.8020 0.7652 0.0065 0.6845 0.6283
0.5488 0.4738 0.4738 0.4264 0.4264 0.1650 0.1725 0.1765 0.1822 0.2034
0.3694 0.3645 0.3238 0.3238 0.3145 0.3060 0.3060 0.2448 0.2517 0.2574
0.2709 0.2709 0.2925 0.2818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.25324061
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402777.76611162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72546455
PAW double counting = 61830.89155291 -60209.43906074
entropy T*S EENTRO = -0.00051514
eigenvalues EBANDS = -2417.60833581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89350051 eV
energy without entropy = -416.89298536 energy(sigma->0) = -416.89332879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 115) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4182
total energy-change (2. order) :-0.9552910E-04 (-0.1541591E-06)
number of electron 674.0000010 magnetization -0.0011060
augmentation part 200.2018020 magnetization -0.0010240
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.494118 electrons x Angstroem
Tr[quadrupol] -14414.135097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007143 eV
added-field ion interaction -20.371430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22796E-03 rms(broyden)= 0.22544E-03
rms(prec ) = 0.23872E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0084
7.7883 5.1680 2.6709 2.2448 2.0882 1.6571 1.6571 1.3196 1.3196 1.1927
0.9857 0.9857 0.8710 0.8710 0.8444 0.7332 0.7332 0.0049 0.6406 0.6031
0.4562 0.4562 0.4275 0.1664 0.1743 0.1817 0.2011 0.3771 0.3536 0.3301
0.3301 0.2470 0.2557 0.2557 0.2693 0.3084 0.3059 0.2870 0.2870 0.2860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.27370845
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402777.85793783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72497832
PAW double counting = 61830.88641636 -60209.43388707
entropy T*S EENTRO = -0.00051701
eigenvalues EBANDS = -2414.53662200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89359603 eV
energy without entropy = -416.89307902 energy(sigma->0) = -416.89342370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 116) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3326
total energy-change (2. order) :-0.6953877E-04 (-0.7230155E-07)
number of electron 674.0000010 magnetization -0.0007012
augmentation part 200.2018885 magnetization -0.0008531
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.493504 electrons x Angstroem
Tr[quadrupol] -14414.052910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007125 eV
added-field ion interaction -21.818539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13853E-03 rms(broyden)= 0.13449E-03
rms(prec ) = 0.16093E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0438
8.0181 6.0779 2.8378 2.5178 1.8931 1.8931 1.8496 1.4399 1.3031 1.1783
0.9921 0.9921 0.9341 0.8105 0.8105 0.7783 0.7783 0.0048 0.6684 0.6341
0.4953 0.4567 0.4388 0.4007 0.1659 0.1743 0.1807 0.3720 0.2007 0.3479
0.3321 0.3272 0.2462 0.2562 0.2562 0.3063 0.3032 0.2693 0.2867 0.2867
0.2807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.82661799
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402777.67254764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72502112
PAW double counting = 61830.92362944 -60209.47109656
entropy T*S EENTRO = -0.00051598
eigenvalues EBANDS = -2413.27503869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89366557 eV
energy without entropy = -416.89314960 energy(sigma->0) = -416.89349358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 117) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3806
total energy-change (2. order) :-0.9591712E-04 (-0.9021590E-07)
number of electron 674.0000010 magnetization -0.0005245
augmentation part 200.2018763 magnetization -0.0006133
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.494103 electrons x Angstroem
Tr[quadrupol] -14414.799586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007142 eV
added-field ion interaction -7.102884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38659E-03 rms(broyden)= 0.38515E-03
rms(prec ) = 0.56049E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0666
8.0799 6.8647 3.0112 2.5517 1.9604 1.9604 1.9427 1.4426 1.3234 1.1434
1.1434 0.9913 0.9913 0.8364 0.8364 0.7563 0.7563 0.7135 0.0057 0.6306
0.5662 0.4715 0.4565 0.4080 0.1659 0.1744 0.1807 0.3779 0.3779 0.2001
0.3443 0.3356 0.2458 0.2561 0.2561 0.2677 0.2799 0.2886 0.2886 0.2993
0.3105 0.3053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.54225549
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402777.64049021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72482690
PAW double counting = 61830.92498804 -60209.47235479
entropy T*S EENTRO = -0.00051770
eigenvalues EBANDS = -2428.02273397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89376149 eV
energy without entropy = -416.89324379 energy(sigma->0) = -416.89358892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 118) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3295
total energy-change (2. order) :-0.4726913E-04 (-0.4502624E-07)
number of electron 674.0000010 magnetization -0.0005186
augmentation part 200.2018696 magnetization -0.0005688
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.494176 electrons x Angstroem
Tr[quadrupol] -14415.023851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007144 eV
added-field ion interaction -2.680653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25958E-03 rms(broyden)= 0.25746E-03
rms(prec ) = 0.37215E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0916
8.5222 7.6876 3.1434 2.5677 2.0074 2.0074 1.9263 1.4378 1.4184 1.1665
1.1665 0.9972 0.9972 0.8223 0.8223 0.8152 0.7603 0.7603 0.0033 0.6183
0.6183 0.4928 0.4558 0.4449 0.4176 0.1658 0.1746 0.1797 0.3746 0.2005
0.3470 0.3421 0.3367 0.2402 0.2418 0.2548 0.3052 0.3029 0.2627 0.2956
0.2714 0.2860 0.2813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.96448449
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402777.63199746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72473208
PAW double counting = 61830.92010478 -60209.46748339
entropy T*S EENTRO = -0.00051744
eigenvalues EBANDS = -2432.45339656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89380876 eV
energy without entropy = -416.89329132 energy(sigma->0) = -416.89363628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 119) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3152
total energy-change (2. order) :-0.3171829E-04 (-0.3758819E-07)
number of electron 674.0000010 magnetization -0.0004743
augmentation part 200.2018913 magnetization -0.0004489
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.493998 electrons x Angstroem
Tr[quadrupol] -14415.097493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007139 eV
added-field ion interaction -1.205788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83767E-04 rms(broyden)= 0.76917E-04
rms(prec ) = 0.89099E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0978
8.7910 7.8620 3.4314 2.5787 2.0066 2.0066 1.9387 1.4581 1.4581 1.2232
1.2232 0.9922 0.9922 0.8440 0.8440 0.8288 0.7271 0.7271 0.0012 0.6491
0.6491 0.5785 0.4638 0.4521 0.4094 0.1660 0.1793 0.1741 0.1927 0.1991
0.3879 0.3482 0.3389 0.3389 0.3413 0.2449 0.2551 0.3027 0.3027 0.2972
0.2622 0.2715 0.2825 0.2803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.43935393
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402777.60308413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72469384
PAW double counting = 61830.91978505 -60209.46718816
entropy T*S EENTRO = -0.00051610
eigenvalues EBANDS = -2433.95714966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89384048 eV
energy without entropy = -416.89332438 energy(sigma->0) = -416.89366845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 120) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2665
total energy-change (2. order) :-0.1304731E-04 (-0.1304808E-07)
number of electron 674.0000010 magnetization -0.0003593
augmentation part 200.2019027 magnetization -0.0003191
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.493898 electrons x Angstroem
Tr[quadrupol] -14415.096812
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007136 eV
added-field ion interaction -1.205544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81881E-04 rms(broyden)= 0.74903E-04
rms(prec ) = 0.10489E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0949
9.1162 6.5423 3.2674 2.4206 1.9462 1.9462 1.8054 1.4772 1.2004 1.2004
0.9934 0.9934 0.0049 0.8425 0.8188 0.7628 0.6930 0.6930 0.5789 0.5789
0.5114 0.4713 0.1664 0.1746 0.1760 0.1806 0.1998 0.3799 0.2449 0.3644
0.2588 0.3435 0.3365 0.3365 0.2702 0.2783 0.2836 0.3212 0.3074 0.3074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.43960148
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402777.59008599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72469861
PAW double counting = 61830.92198757 -60209.46941893
entropy T*S EENTRO = -0.00051590
eigenvalues EBANDS = -2433.97038512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89385352 eV
energy without entropy = -416.89333762 energy(sigma->0) = -416.89368156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 121) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2614
total energy-change (2. order) :-0.9554155E-05 (-0.1364676E-07)
number of electron 674.0000010 magnetization -0.0003593
augmentation part 200.2019027 magnetization -0.0003191
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.493815 electrons x Angstroem
Tr[quadrupol] -14415.096682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007134 eV
added-field ion interaction -1.205341 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.43980709
Ewald energy TEWEN = 352764.09963143
-Hartree energ DENC = -402777.58945117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72471074
PAW double counting = 61830.92161269 -60209.46906171
entropy T*S EENTRO = -0.00051554
eigenvalues EBANDS = -2433.97122991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89386308 eV
energy without entropy = -416.89334754 energy(sigma->0) = -416.89369123
--------------------------------------------------------------------------------------------------------
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 -73.6830 2 -73.6734 3 -73.6768 4 -73.6776 5 -73.6867
6 -73.6830 7 -73.6828 8 -73.6872 9 -73.6844 10 -73.6726
11 -73.6810 12 -73.6679 13 -73.6809 14 -73.6689 15 -73.6899
16 -73.6810 17 -74.1934 18 -74.2080 19 -74.1977 20 -74.1951
21 -74.1877 22 -74.2044 23 -74.1983 24 -74.2163 25 -74.2018
26 -74.1925 27 -74.1946 28 -74.1918 29 -74.1999 30 -74.1973
31 -74.1955 32 -74.2111 33 -74.2423 34 -74.1929 35 -74.2223
36 -74.2031 37 -74.1838 38 -74.1868 39 -74.1924 40 -74.1897
41 -74.2063 42 -74.1951 43 -74.1983 44 -74.1995 45 -74.1875
46 -74.1984 47 -74.2112 48 -74.1845 49 -73.7978 50 -73.6426
51 -73.7023 52 -73.6670 53 -73.7134 54 -73.6692 55 -73.6975
56 -73.6855 57 -73.6714 58 -73.6871 59 -73.6782 60 -73.6921
61 -73.7035 62 -73.7065 63 -73.6816 64 -73.6877 65 -40.1552
66 -40.4945 67 -39.6155 68 -39.8860 69 -76.6970 70 -76.0460
71 -77.4203 72 -77.2997 73 -95.3953
E-fermi : -0.0304 XC(G=0): -5.1418 alpha+bet : -5.3856
Fermi energy: -0.0303595411
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.0950 1.00000
2 -21.8281 1.00000
3 -21.3512 1.00000
4 -20.6255 1.00000
5 -11.1319 1.00000
6 -9.6351 1.00000
7 -9.4123 1.00000
8 -8.5159 1.00000
9 -8.2684 1.00000
10 -7.7972 1.00000
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35 -6.2555 1.00000
36 -6.0171 1.00000
37 -5.9650 1.00000
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60 -5.7422 1.00000
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286 -1.2125 1.00000
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290 -1.0905 1.00000
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293 -1.0772 1.00000
294 -1.0659 1.00000
295 -0.9759 1.00000
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298 -0.7971 1.00000
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300 -0.7504 1.00000
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305 -0.5598 1.00000
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310 -0.3807 1.00000
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314 -0.3311 1.00000
315 -0.3171 1.00000
316 -0.2503 1.00000
317 -0.2295 1.00000
318 -0.2120 1.00000
319 -0.1626 1.00059
320 -0.1612 1.00067
321 -0.1599 1.00076
322 -0.0524 0.83612
323 -0.0490 0.79202
324 -0.0015 0.09019
325 -0.0005 0.08159
326 0.0028 0.05355
327 0.0064 0.02837
328 0.0081 0.01852
329 0.0116 0.00059
330 0.0154 -0.01408
331 0.0164 -0.01699
332 0.0190 -0.02385
333 0.0255 -0.03343
334 0.0282 -0.03496
335 0.0369 -0.03357
336 0.0703 -0.00766
337 0.0713 -0.00719
338 0.0720 -0.00686
339 0.2107 -0.00000
340 0.2208 -0.00000
341 0.2308 -0.00000
342 0.2347 -0.00000
343 0.2462 -0.00000
344 0.2499 -0.00000
345 0.2519 -0.00000
346 0.2649 -0.00000
347 0.2680 -0.00000
348 0.2697 -0.00000
349 0.2747 -0.00000
350 0.2767 -0.00000
351 0.2780 -0.00000
352 0.2880 -0.00000
353 0.3154 -0.00000
354 0.3724 -0.00000
355 0.5531 -0.00000
356 0.5542 -0.00000
357 0.5567 -0.00000
358 0.5825 -0.00000
359 0.5832 -0.00000
360 0.5838 -0.00000
361 0.6601 -0.00000
362 0.9140 -0.00000
363 0.9233 -0.00000
364 0.9508 -0.00000
365 2.0354 0.00000
366 2.0372 0.00000
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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) -37.70027
E6 (eV) : -19.9331
E8 (eV) : -17.7671
% 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 388394.67988387633.12979************ -487.10409 -169.01838 31.22314
Hartree398708.47381398100.05010************ -301.80317 -115.75308 74.89677
E(xc) -2990.86115 -2991.37415 -3010.37720 -0.72884 -0.21883 -0.19663
Local ************************805094.84948 767.89067 287.30514 -107.10610
n-local 305.95479 305.99079 243.02268 -0.97151 -0.35547 -0.61930
augment 3335.96533 3335.79367 3452.18913 0.87299 -0.33286 -0.30686
Kinetic 9848.00166 9849.48652 10192.55594 22.35907 -4.43337 0.82588
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67176 -39.61690 -26.66713 0.02511 0.01982 -0.01896
-------------------------------------------------------------------------------------
Total -65.62536 -65.26945 4.28559 0.54022 -2.78703 -1.30206
in kB -33.99768 -33.81329 2.22018 0.27987 -1.44384 -0.67454
external pressure = -21.86 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
-----------------------------------------------------------------------------------------------
-.899E+00 0.224E+00 0.287E+04 0.885E+00 -.189E+00 -.287E+04 0.163E-01 -.371E-01 -.999E+00 -.201E-03 -.540E-03 0.339E-02
-.774E-01 -.187E+01 0.287E+04 0.840E-01 0.186E+01 -.287E+04 -.778E-02 0.664E-02 -.102E+01 -.142E-03 -.625E-03 0.295E-02
-.390E+00 -.652E+00 0.287E+04 0.391E+00 0.666E+00 -.287E+04 -.255E-02 -.145E-01 -.105E+01 0.207E-03 -.367E-03 0.331E-02
0.263E+00 -.263E+01 0.287E+04 -.268E+00 0.262E+01 -.287E+04 0.457E-02 0.112E-01 -.104E+01 0.999E-04 -.310E-03 0.299E-02
0.106E+00 0.190E+01 0.287E+04 -.115E+00 -.189E+01 -.287E+04 0.139E-01 -.168E-01 -.104E+01 -.419E-03 0.289E-03 0.312E-02
-.363E+00 0.183E+00 0.286E+04 0.358E+00 -.205E+00 -.286E+04 0.643E-02 0.180E-01 -.108E+01 0.459E-04 0.541E-03 0.307E-02
-.122E+01 0.238E+01 0.287E+04 0.120E+01 -.236E+01 -.287E+04 0.149E-01 -.259E-01 -.107E+01 0.189E-03 0.451E-03 0.338E-02
0.563E+00 -.655E-01 0.287E+04 -.566E+00 0.496E-01 -.287E+04 0.410E-02 0.152E-01 -.106E+01 -.381E-03 0.218E-03 0.267E-02
0.131E+00 -.210E+01 0.287E+04 -.145E+00 0.209E+01 -.287E+04 0.161E-01 0.373E-02 -.104E+01 0.134E-03 -.199E-03 0.299E-02
0.283E+00 -.134E+00 0.287E+04 -.300E+00 0.172E+00 -.287E+04 0.189E-01 -.401E-01 -.101E+01 -.258E-03 -.345E-03 0.305E-02
-.619E+00 -.145E+01 0.287E+04 0.607E+00 0.144E+01 -.287E+04 0.148E-01 0.783E-02 -.997E+00 -.913E-04 -.521E-03 0.296E-02
0.790E+00 -.587E+00 0.288E+04 -.798E+00 0.625E+00 -.288E+04 0.831E-02 -.405E-01 -.105E+01 0.249E-03 -.208E-03 0.305E-02
-.586E+00 0.829E+00 0.287E+04 0.594E+00 -.860E+00 -.287E+04 -.656E-02 0.289E-01 -.106E+01 0.314E-03 0.488E-03 0.296E-02
-.181E-01 0.211E+01 0.287E+04 0.228E-01 -.210E+01 -.287E+04 -.778E-02 -.136E-01 -.102E+01 0.390E-03 0.546E-03 0.303E-02
0.230E+00 0.894E+00 0.286E+04 -.222E+00 -.909E+00 -.286E+04 -.834E-02 0.124E-01 -.991E+00 0.190E-04 0.172E-03 0.264E-02
0.117E+01 0.165E+01 0.287E+04 -.117E+01 -.163E+01 -.287E+04 0.299E-02 -.101E-01 -.101E+01 -.161E-03 0.408E-03 0.272E-02
0.199E+00 -.222E+01 0.106E+04 -.205E+00 0.223E+01 -.106E+04 0.100E-01 -.970E-02 -.379E+00 -.404E-03 -.687E-03 0.106E-01
-.256E+01 0.374E+00 0.107E+04 0.257E+01 -.341E+00 -.107E+04 -.103E-01 -.319E-01 -.420E+00 -.384E-03 0.199E-03 0.105E-01
-.285E+01 -.340E+01 0.107E+04 0.286E+01 0.341E+01 -.107E+04 -.184E-01 -.126E-01 -.396E+00 0.728E-04 -.946E-03 0.105E-01
0.364E+01 0.111E+01 0.107E+04 -.363E+01 -.108E+01 -.107E+04 -.714E-02 -.285E-01 -.346E+00 -.644E-03 0.486E-03 0.104E-01
0.214E-01 0.894E+00 0.105E+04 -.123E-01 -.898E+00 -.105E+04 -.669E-02 0.948E-02 -.394E+00 0.747E-04 -.837E-03 0.104E-01
0.370E+01 0.458E+01 0.105E+04 -.358E+01 -.454E+01 -.105E+04 -.114E+00 -.365E-01 -.510E+00 -.190E-03 0.366E-03 0.102E-01
-.144E+00 -.260E+01 0.106E+04 0.172E+00 0.263E+01 -.106E+04 -.290E-01 -.201E-01 -.362E+00 -.292E-03 -.619E-03 0.103E-01
-.852E-01 0.236E+01 0.106E+04 0.160E+00 -.234E+01 -.106E+04 -.671E-01 -.185E-01 -.475E+00 -.790E-03 0.567E-03 0.104E-01
-.359E+01 0.192E+00 0.108E+04 0.357E+01 -.166E+00 -.108E+04 0.105E-01 -.245E-01 -.365E+00 0.591E-03 0.354E-03 0.104E-01
-.427E+00 -.573E+01 0.108E+04 0.417E+00 0.570E+01 -.108E+04 0.150E-01 0.297E-01 -.361E+00 0.294E-03 -.494E-03 0.104E-01
0.256E+01 0.965E+00 0.108E+04 -.257E+01 -.972E+00 -.108E+04 0.218E-01 0.113E-01 -.307E+00 0.435E-03 0.612E-03 0.103E-01
0.286E+01 -.452E+01 0.107E+04 -.288E+01 0.449E+01 -.107E+04 0.239E-01 0.246E-01 -.357E+00 0.362E-04 -.254E-03 0.106E-01
-.317E+01 0.394E+01 0.106E+04 0.313E+01 -.395E+01 -.106E+04 0.388E-01 0.117E-01 -.411E+00 0.302E-03 0.792E-03 0.106E-01
0.225E+00 0.679E+00 0.105E+04 -.258E+00 -.697E+00 -.105E+04 0.360E-01 0.188E-01 -.422E+00 0.243E-03 -.163E-03 0.107E-01
0.177E+00 0.620E+01 0.106E+04 -.217E+00 -.622E+01 -.106E+04 0.435E-01 0.237E-01 -.392E+00 0.681E-03 0.609E-03 0.104E-01
-.181E+00 -.293E+01 0.105E+04 0.171E+00 0.287E+01 -.105E+04 0.122E-01 0.664E-01 -.478E+00 -.271E-04 0.203E-04 0.106E-01
0.115E+02 0.180E+02 -.758E+03 -.114E+02 -.180E+02 0.758E+03 -.121E+00 -.446E-01 0.123E+00 0.386E-03 0.647E-03 0.108E-01
0.151E+02 -.557E+01 -.738E+03 -.151E+02 0.555E+01 0.738E+03 0.253E-01 0.201E-01 0.367E+00 -.101E-03 0.342E-03 0.107E-01
0.950E+01 0.914E+01 -.779E+03 -.947E+01 -.914E+01 0.779E+03 -.144E-01 0.315E-02 0.324E+00 -.610E-03 0.663E-03 0.107E-01
0.192E+01 -.448E+01 -.771E+03 -.194E+01 0.446E+01 0.770E+03 0.315E-01 0.249E-01 0.405E+00 -.526E-03 0.776E-04 0.104E-01
0.200E+01 0.143E+02 -.783E+03 -.199E+01 -.144E+02 0.783E+03 0.249E-02 0.298E-01 0.362E+00 0.471E-03 -.183E-03 0.108E-01
-.423E+01 -.515E+01 -.786E+03 0.423E+01 0.516E+01 0.785E+03 -.162E-02 0.633E-03 0.403E+00 0.792E-04 -.936E-03 0.105E-01
0.255E+01 0.606E+01 -.787E+03 -.256E+01 -.608E+01 0.787E+03 0.116E-01 0.348E-01 0.386E+00 -.681E-05 -.415E-03 0.108E-01
0.697E+01 -.593E+01 -.777E+03 -.695E+01 0.599E+01 0.777E+03 -.152E-01 -.584E-01 0.419E+00 -.430E-04 -.394E-03 0.107E-01
-.159E+02 -.883E+01 -.744E+03 0.159E+02 0.881E+01 0.743E+03 -.205E-02 0.277E-01 0.342E+00 0.312E-03 -.225E-03 0.101E-01
-.892E+01 0.150E+02 -.740E+03 0.896E+01 -.150E+02 0.740E+03 -.575E-01 0.308E-01 0.359E+00 0.621E-03 0.489E-03 0.104E-01
-.175E+01 -.981E+01 -.714E+03 0.178E+01 0.982E+01 0.714E+03 -.302E-01 -.484E-02 0.300E+00 0.315E-03 0.489E-04 0.103E-01
-.101E+02 0.583E+01 -.768E+03 0.101E+02 -.596E+01 0.768E+03 -.282E-01 0.133E+00 0.458E+00 -.393E-03 0.547E-03 0.103E-01
-.675E+01 -.150E+02 -.754E+03 0.672E+01 0.151E+02 0.753E+03 0.322E-01 -.138E+00 0.534E+00 0.634E-04 -.713E-03 0.103E-01
-.145E+01 -.140E+01 -.791E+03 0.145E+01 0.141E+01 0.790E+03 0.597E-02 0.181E-02 0.339E+00 -.609E-03 0.369E-04 0.105E-01
0.403E+01 -.180E+02 -.763E+03 -.404E+01 0.181E+02 0.763E+03 0.192E-01 -.132E-01 0.369E+00 -.103E-03 -.215E-03 0.105E-01
-.313E+01 0.662E+01 -.785E+03 0.313E+01 -.661E+01 0.785E+03 -.899E-02 0.929E-02 0.371E+00 0.142E-03 0.240E-03 0.106E-01
0.158E+02 0.591E+02 -.240E+04 -.164E+02 -.599E+02 0.240E+04 0.559E+00 0.795E+00 0.255E+01 0.112E-03 0.105E-03 0.329E-02
0.243E+02 0.610E+02 -.261E+04 -.243E+02 -.613E+02 0.261E+04 0.550E-01 0.291E+00 0.908E+00 0.232E-03 0.233E-04 0.360E-02
0.681E+02 0.530E+02 -.251E+04 -.687E+02 -.536E+02 0.251E+04 0.582E+00 0.678E+00 0.227E+01 -.211E-04 0.415E-03 0.343E-02
-.151E+02 0.669E+02 -.258E+04 0.152E+02 -.671E+02 0.258E+04 -.397E-01 0.155E+00 0.768E+00 0.195E-03 0.317E-04 0.328E-02
0.227E+02 -.806E+02 -.246E+04 -.225E+02 0.814E+02 0.246E+04 -.203E+00 -.736E+00 0.159E+01 -.186E-03 -.503E-04 0.334E-02
0.963E+01 -.232E+02 -.263E+04 -.970E+01 0.233E+02 0.263E+04 0.675E-01 -.278E-01 0.819E+00 -.936E-04 -.745E-04 0.321E-02
0.488E+02 -.309E+02 -.258E+04 -.492E+02 0.311E+02 0.257E+04 0.313E+00 -.221E+00 0.109E+01 -.165E-03 -.256E-04 0.323E-02
0.701E+01 0.809E+01 -.264E+04 -.702E+01 -.808E+01 0.264E+04 0.159E-01 0.648E-02 0.913E+00 0.799E-04 -.342E-03 0.336E-02
0.141E+02 0.204E+02 -.264E+04 -.141E+02 -.205E+02 0.264E+04 0.440E-01 0.124E+00 0.917E+00 -.140E-03 0.110E-03 0.352E-02
0.307E+01 0.116E+02 -.262E+04 -.311E+01 -.116E+02 0.262E+04 0.526E-01 0.247E-01 0.949E+00 -.247E-03 0.420E-03 0.308E-02
-.238E+02 0.197E+02 -.263E+04 0.238E+02 -.198E+02 0.263E+04 0.131E-01 0.810E-01 0.867E+00 -.287E-03 0.130E-03 0.311E-02
-.782E+02 0.216E+02 -.251E+04 0.787E+02 -.218E+02 0.251E+04 -.475E+00 0.167E+00 0.755E+00 0.160E-03 0.122E-03 0.300E-02
-.106E+02 -.178E+02 -.264E+04 0.107E+02 0.179E+02 0.264E+04 -.532E-01 -.707E-01 0.877E+00 0.239E-03 -.387E-03 0.345E-02
-.440E+02 -.844E+02 -.248E+04 0.444E+02 0.849E+02 0.247E+04 -.368E+00 -.416E+00 0.252E+00 0.213E-03 -.202E-03 0.326E-02
-.586E+01 -.468E+02 -.262E+04 0.588E+01 0.469E+02 0.262E+04 -.202E-01 -.907E-01 0.848E+00 -.226E-03 -.147E-03 0.333E-02
-.317E+02 -.289E+02 -.262E+04 0.318E+02 0.290E+02 0.262E+04 -.263E-01 -.363E-01 0.880E+00 0.151E-03 -.145E-03 0.297E-02
-.592E+02 0.693E+02 -.288E+03 0.639E+02 -.749E+02 0.289E+03 -.490E+01 0.609E+01 -.784E+00 -.106E-04 0.213E-04 -.276E-03
-.543E+02 -.752E+02 -.276E+03 0.597E+02 0.831E+02 0.272E+03 -.451E+01 -.659E+01 0.351E+01 -.319E-05 -.201E-04 -.217E-03
-.433E+02 0.243E+02 -.306E+03 0.515E+02 -.270E+02 0.307E+03 -.784E+01 0.271E+01 -.115E+01 -.309E-04 0.966E-05 -.281E-03
0.167E+02 -.956E+02 -.314E+03 -.167E+02 0.104E+03 0.315E+03 -.196E-01 -.828E+01 -.827E+00 -.148E-04 -.982E-05 -.273E-03
-.276E+01 -.308E+02 -.175E+04 -.368E+02 0.309E+02 0.177E+04 0.384E+02 -.200E+01 -.152E+02 0.494E-04 0.313E-05 -.169E-02
0.173E+03 0.878E+01 -.183E+04 -.210E+03 -.355E+02 0.182E+04 0.365E+02 0.265E+02 0.651E+01 -.850E-04 0.599E-04 -.172E-02
-.292E+03 0.108E+03 -.154E+04 0.335E+03 -.116E+03 0.152E+04 -.428E+02 0.871E+01 0.225E+02 0.718E-04 -.157E-05 -.165E-02
0.179E+03 -.182E+03 -.157E+04 -.213E+03 0.217E+03 0.157E+04 0.341E+02 -.351E+02 0.763E+01 0.544E-04 0.168E-04 -.169E-02
0.265E+02 0.165E+03 -.167E+04 -.290E+02 -.172E+03 0.168E+04 0.170E+01 0.567E+01 -.611E+01 0.570E-04 -.347E-04 -.168E-02
-----------------------------------------------------------------------------------------------
-.511E+02 0.165E+01 -.167E+02 -.227E-12 0.313E-12 0.614E-11 0.511E+02 -.165E+01 0.163E+02 0.967E-04 0.423E-04 0.427E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00387 6.36696 0.01798 0.002159 -0.002966 -0.006924
9.61992 8.76669 0.01336 -0.001313 -0.001531 -0.000188
8.23396 6.36717 0.01492 -0.001837 -0.001453 -0.019806
6.84574 8.76792 0.01986 -0.000132 -0.001301 -0.012344
12.38953 3.96470 0.01945 0.004797 -0.003318 -0.007802
11.00590 1.56273 0.02795 0.001648 -0.003828 -0.005506
9.61986 3.96441 0.01874 0.000519 -0.003947 -0.016239
2.69180 1.56666 0.02332 0.000463 -0.000611 0.001426
15.16086 8.76676 0.02406 0.002878 -0.002155 -0.008478
13.77291 6.36756 0.01432 0.001833 -0.002684 -0.002977
12.38898 8.76529 0.02002 0.003023 -0.003985 0.003364
5.45941 6.36703 0.01112 0.000593 -0.002435 -0.008032
8.23227 1.56154 0.02414 0.001218 -0.001967 -0.004640
6.84783 3.96327 0.01559 -0.002710 -0.000867 -0.013859
5.46115 1.56372 0.02778 0.000095 -0.002803 0.000568
4.07465 3.96362 0.01863 0.001037 0.001349 -0.005334
12.39023 7.16232 2.31731 0.003823 -0.000537 -0.008969
11.00816 4.75974 2.31268 0.002987 0.001522 -0.024924
9.62170 7.16582 2.31072 0.000931 0.000674 -0.022597
13.77744 4.76193 2.30988 0.006199 0.000454 -0.003060
11.00647 9.56197 2.32181 0.002490 0.004819 -0.008971
4.08468 2.36646 2.32923 0.003330 0.007271 -0.001061
8.23821 9.56971 2.31110 -0.001390 0.004424 -0.010692
12.39948 2.36202 2.32282 0.006646 0.007453 -0.006648
8.23559 4.76080 2.30415 -0.003100 0.002590 -0.022430
6.84644 7.16413 2.30355 0.005270 -0.001859 -0.019891
5.46239 4.76051 2.30498 0.007463 0.005532 -0.010578
15.16110 7.16127 2.31003 0.000941 0.000891 -0.013402
9.62147 2.35806 2.31676 -0.002606 0.007835 -0.012892
13.77509 9.56255 2.32346 0.002790 0.000357 -0.009625
6.84805 2.36187 2.32139 0.003325 0.008000 -0.012089
16.54977 9.56167 2.32607 0.002858 0.005725 -0.018326
5.46878 3.16149 4.58552 0.031341 0.020881 0.042735
4.07291 5.55784 4.55309 0.003446 0.005098 0.003861
2.69532 3.15860 4.58459 0.014546 0.009650 0.008631
12.38878 5.55439 4.56958 0.008156 0.004522 -0.013601
6.84689 0.75893 4.58628 0.005050 0.007372 -0.006379
11.00546 7.96159 4.57932 0.005092 0.010933 -0.016874
4.07771 0.76360 4.58412 0.004868 0.007463 -0.009530
13.77784 7.96585 4.57342 0.004333 0.003036 -0.007801
9.62853 5.55842 4.55624 -0.003994 0.011137 -0.022022
8.24243 3.15449 4.56182 -0.019648 0.008270 -0.010645
6.85396 5.56288 4.54262 0.008426 0.000162 -0.017225
11.01543 3.14705 4.56967 0.005237 0.008560 -0.028305
8.23346 7.98157 4.55169 0.002839 -0.009534 -0.013378
1.30734 0.76255 4.58485 0.002413 0.011065 -0.015749
5.46261 7.96582 4.56969 0.004687 0.011794 -0.034558
9.62238 0.75809 4.58527 -0.002063 0.013783 -0.015737
6.84837 3.95552 6.83615 -0.022479 0.010987 -0.014106
5.45747 1.54754 6.89012 0.007568 0.009730 -0.004669
4.05584 3.96323 6.86628 0.020131 0.024517 0.024693
8.23609 1.55234 6.87956 0.007892 0.007691 -0.006884
5.46502 6.37516 6.81574 0.001131 0.038216 -0.039695
15.15985 8.76116 6.88671 0.006442 0.009970 -0.013701
13.76260 6.36846 6.84535 0.010091 0.008071 0.006981
12.38983 8.76042 6.88633 0.006097 0.014096 -0.010559
2.68607 1.55359 6.89010 0.012464 0.012945 -0.011906
12.38680 3.95672 6.87859 0.007984 0.011955 -0.017629
11.00546 1.55382 6.88995 0.006113 0.011767 -0.025338
9.64392 3.95510 6.83862 0.044951 0.001520 -0.063025
9.62228 8.76667 6.87961 0.000373 -0.002079 -0.018406
8.25793 6.39102 6.80798 0.039156 0.106864 -0.148613
6.85150 8.76607 6.87873 0.004671 0.001842 -0.020368
11.00912 6.36219 6.87697 -0.004343 0.003953 -0.025821
8.22861 3.88821 9.28242 -0.199769 0.553212 -0.189592
8.10035 5.35257 8.80279 0.906486 1.325038 -0.677024
5.56447 4.82726 9.48926 0.357847 0.018680 0.021630
4.67539 6.08645 9.45065 -0.061672 0.186935 0.011388
7.59413 4.64554 9.19606 -1.194265 -1.829502 -0.046168
4.64501 5.11906 9.35323 -0.347638 -0.252444 0.100792
8.74345 3.70055 11.11221 0.582678 -0.005788 0.214162
6.55644 4.95560 11.57102 0.492443 -0.009504 0.148252
7.51826 3.90407 11.84832 -0.815312 -0.403510 1.275109
-----------------------------------------------------------------------------------
total drift: -0.000361 0.000094 0.006334
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.5941347130 eV
energy without entropy= -454.5936191713 energy(sigma->0) = -454.59396287
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.375 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 7.202 7.791
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.202 7.791
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 7.202 7.791
14 0.375 0.213 7.203 7.791
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 7.835
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 7.197 7.836
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 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.274 7.197 7.836
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.837
32 0.366 0.273 7.196 7.834
33 0.366 0.276 7.189 7.832
34 0.366 0.274 7.200 7.839
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 7.835
38 0.365 0.271 7.198 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.198 7.836
41 0.367 0.274 7.198 7.839
42 0.366 0.274 7.198 7.839
43 0.367 0.275 7.199 7.841
44 0.366 0.274 7.199 7.839
45 0.366 0.273 7.202 7.841
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.196 7.836
48 0.365 0.273 7.199 7.837
49 0.361 0.221 7.206 7.789
50 0.374 0.212 7.208 7.794
51 0.363 0.212 7.207 7.782
52 0.375 0.214 7.206 7.796
53 0.372 0.217 7.216 7.805
54 0.375 0.214 7.204 7.793
55 0.377 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 7.792
60 0.378 0.218 7.215 7.811
61 0.377 0.217 7.200 7.794
62 0.383 0.224 7.222 7.830
63 0.375 0.215 7.203 7.793
64 0.376 0.216 7.203 7.794
65 1.151 0.638 0.353 2.142
66 1.210 0.725 0.384 2.319
67 1.174 0.659 0.357 2.190
68 1.183 0.637 0.355 2.175
69 0.148 0.643 0.000 0.791
70 0.147 0.639 0.000 0.787
71 0.155 0.625 0.000 0.780
72 0.156 0.621 0.000 0.777
73 0.522 0.696 0.114 1.332
--------------------------------------------------
tot 29.54 21.51 462.43 513.48
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): 10268.576
User time (sec): 9362.374
System time (sec): 906.202
Elapsed time (sec): 10273.132
Maximum memory used (kb): 216120.
Average memory used (kb): N/A
Minor page faults: 530193
Major page faults: 8
Voluntary context switches: 5595