iterations/neb1_max2_image05_iter24_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 06:06:25
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- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.81
2 0.411 0.913 0.001- 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 2.80
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 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79
29 2.81
8 0.161 0.163 0.001- 16 2.77 6 2.77 4 2.77 2 2.77 15 2.77 5 2.77 22 2.80 23 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80
28 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 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.80
17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78
44 2.78 7 2.79 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 38 2.77 41 2.77 23 2.77 26 2.77 25 2.77
18 2.78 3 2.80 1 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 27 2.77 17 2.77 24 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 19 2.77 23 2.77 38 2.77 30 2.77 17 2.77 37 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.76 35 2.77 23 2.77 27 2.77 31 2.77 24 2.77 21 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.80
23 0.245 0.996 0.080- 45 2.76 24 2.76 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.245 0.080- 35 2.75 23 2.76 44 2.77 22 2.77 29 2.77 20 2.77 18 2.77 46 2.78
32 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 42 2.77 31 2.77 19 2.77
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.80 3 2.80 12 2.80
27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 24 2.77 32 2.77 31 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 30 2.77 47 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 34 2.77 27 2.78 51 2.78
35 2.78 42 2.78 49 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 33 2.77 43 2.78
40 2.78 51 2.80 55 2.80 53 2.81
35 0.078 0.328 0.157- 24 2.75 51 2.76 22 2.77 44 2.77 39 2.77 46 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 55 2.77
38 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 19 2.77 17 2.77 45 2.77 40 2.77 41 2.77 37 2.77 39 2.77
36 2.77 61 2.80 64 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77
22 2.77 50 2.80 57 2.80 61 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 56 2.81 54 2.81
41 0.578 0.578 0.157- 18 2.76 25 2.76 36 2.76 42 2.77 19 2.77 38 2.77 44 2.78 43 2.78
62 2.78 45 2.79 64 2.81 60 2.82
42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.81 52 2.82
43 0.328 0.578 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 34 2.78 41 2.78 42 2.78
45 2.78 62 2.80 49 2.80 53 2.80
44 0.829 0.328 0.158- 42 2.76 29 2.76 46 2.76 35 2.77 48 2.77 24 2.77 36 2.77 41 2.78
18 2.78 58 2.79 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 19 2.76 39 2.76 38 2.77 47 2.77 43 2.78
41 2.79 62 2.79 61 2.81 63 2.81
46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.78 47 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.079 0.827 0.158- 43 2.76 34 2.77 45 2.77 40 2.77 32 2.77 48 2.78 46 2.78 53 2.78
28 2.78 26 2.78 63 2.80 54 2.80
48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 46 2.77 42 2.77 30 2.77 37 2.77 47 2.78
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.236- 52 2.76 66 2.77 60 2.77 50 2.77 42 2.78 33 2.78 53 2.78 62 2.79
51 2.80 43 2.80
50 0.412 0.161 0.237- 56 2.76 61 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.409 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 34 2.80
49 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80
42 2.82
53 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 51 2.79 55 2.79 63 2.79 62 2.79 43 2.80
34 2.81
54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 48 2.80 47 2.80
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80
40 2.81
57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 58 2.78 50 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 52 2.77 57 2.77 60 2.77 58 2.77 54 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.237- 58 2.76 49 2.77 59 2.77 64 2.77 52 2.77 62 2.78 66 2.78 44 2.80
42 2.81 41 2.82
61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 63 2.77 56 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.662 0.236- 66 2.28 64 2.76 61 2.76 63 2.77 60 2.78 41 2.78 53 2.79 45 2.79
49 2.79 43 2.80
63 0.162 0.912 0.237- 57 2.76 61 2.77 59 2.77 62 2.77 54 2.78 53 2.79 47 2.80 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 41 2.81
36 2.81
65 0.578 0.361 0.331- 71 0.99 66 1.99 73 2.03
66 0.463 0.551 0.305- 69 1.01 65 1.99 62 2.28 49 2.77 60 2.78
67 0.244 0.509 0.331- 70 0.98 68 1.54
68 0.103 0.646 0.330- 70 0.97 67 1.54
69 0.414 0.564 0.335- 66 1.01
70 0.152 0.554 0.316- 68 0.97 67 0.98
71 0.604 0.340 0.364- 65 0.99
72 0.339 0.464 0.393-
73 0.461 0.480 0.385- 65 2.03
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 : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660760730 0.663006900 0.000702720
0.410994000 0.913059340 0.000580680
0.410933080 0.663101460 0.000729960
0.160758650 0.913080400 0.000979090
0.910720960 0.412899860 0.000728780
0.911075430 0.162715090 0.001074640
0.660991240 0.412908950 0.000818160
0.160919990 0.162993910 0.000672780
0.910827900 0.913025160 0.001149280
0.910538100 0.663187650 0.000602920
0.660715010 0.913000160 0.000822520
0.160801910 0.663069620 0.000615760
0.660967310 0.162752720 0.000939680
0.411097590 0.412830840 0.000746800
0.411021030 0.162800910 0.000865640
0.160907670 0.412857970 0.000544280
0.744349570 0.745785210 0.079777330
0.744635730 0.495436240 0.079805100
0.494360600 0.746132430 0.079693630
0.994389130 0.495726240 0.079406590
0.494517090 0.995707860 0.079988900
0.244635560 0.245782330 0.079725640
0.244549520 0.996182300 0.079686980
0.994961380 0.245364380 0.079906930
0.494518030 0.495765110 0.079662690
0.244275070 0.745786150 0.079749350
0.244465250 0.495603000 0.079445660
0.994603250 0.745533260 0.079829230
0.744957190 0.245218210 0.079940970
0.744402300 0.995659790 0.080109680
0.494568090 0.245597950 0.079913290
0.994956120 0.994927470 0.080448600
0.328389580 0.328128990 0.157323020
0.077858130 0.578145500 0.156779400
0.077723560 0.328129630 0.157295130
0.827863540 0.577972210 0.157230500
0.578127050 0.078648960 0.157858560
0.577962290 0.828544010 0.157669830
0.327803380 0.078828180 0.157671700
0.827703930 0.829057990 0.157571530
0.578479270 0.578235990 0.157260580
0.579152310 0.328078970 0.157384110
0.328036360 0.578446560 0.157017150
0.828506720 0.327621610 0.157694870
0.327425640 0.829720160 0.157188060
0.077915960 0.078328260 0.157869360
0.078558040 0.827492410 0.158261200
0.828409210 0.078131420 0.158043570
0.413006650 0.409713900 0.235710310
0.411703670 0.160626090 0.236924370
0.160584030 0.409403900 0.235234200
0.661767170 0.160974510 0.237156280
0.161615360 0.660196880 0.236290760
0.910890860 0.911485010 0.237272970
0.909334550 0.661940850 0.235471140
0.661045930 0.911624740 0.237016130
0.161210600 0.160599270 0.236923410
0.910705300 0.411077820 0.236688730
0.911293690 0.161095670 0.237249320
0.661929490 0.411072690 0.236969230
0.411322680 0.911626750 0.236798560
0.412197790 0.662128260 0.235623650
0.161645910 0.911651200 0.237020770
0.661318430 0.661555670 0.236727030
0.578167630 0.361075310 0.331229470
0.462786430 0.550828270 0.304877410
0.243650200 0.508507910 0.331008300
0.103268880 0.645873550 0.330325520
0.414309130 0.563665330 0.335266080
0.151589690 0.554026500 0.316275970
0.603709540 0.340147590 0.364023800
0.339201300 0.464045180 0.393185930
0.460819780 0.480366870 0.384729200
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)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 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 0.970587
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
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 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)
0.66076073 0.66300690 0.00070272
0.41099400 0.91305934 0.00058068
0.41093308 0.66310146 0.00072996
0.16075865 0.91308040 0.00097909
0.91072096 0.41289986 0.00072878
0.91107543 0.16271509 0.00107464
0.66099124 0.41290895 0.00081816
0.16091999 0.16299391 0.00067278
0.91082790 0.91302516 0.00114928
0.91053810 0.66318765 0.00060292
0.66071501 0.91300016 0.00082252
0.16080191 0.66306962 0.00061576
0.66096731 0.16275272 0.00093968
0.41109759 0.41283084 0.00074680
0.41102103 0.16280091 0.00086564
0.16090767 0.41285797 0.00054428
0.74434957 0.74578521 0.07977733
0.74463573 0.49543624 0.07980510
0.49436060 0.74613243 0.07969363
0.99438913 0.49572624 0.07940659
0.49451709 0.99570786 0.07998890
0.24463556 0.24578233 0.07972564
0.24454952 0.99618230 0.07968698
0.99496138 0.24536438 0.07990693
0.49451803 0.49576511 0.07966269
0.24427507 0.74578615 0.07974935
0.24446525 0.49560300 0.07944566
0.99460325 0.74553326 0.07982923
0.74495719 0.24521821 0.07994097
0.74440230 0.99565979 0.08010968
0.49456809 0.24559795 0.07991329
0.99495612 0.99492747 0.08044860
0.32838958 0.32812899 0.15732302
0.07785813 0.57814550 0.15677940
0.07772356 0.32812963 0.15729513
0.82786354 0.57797221 0.15723050
0.57812705 0.07864896 0.15785856
0.57796229 0.82854401 0.15766983
0.32780338 0.07882818 0.15767170
0.82770393 0.82905799 0.15757153
0.57847927 0.57823599 0.15726058
0.57915231 0.32807897 0.15738411
0.32803636 0.57844656 0.15701715
0.82850672 0.32762161 0.15769487
0.32742564 0.82972016 0.15718806
0.07791596 0.07832826 0.15786936
0.07855804 0.82749241 0.15826120
0.82840921 0.07813142 0.15804357
0.41300665 0.40971390 0.23571031
0.41170367 0.16062609 0.23692437
0.16058403 0.40940390 0.23523420
0.66176717 0.16097451 0.23715628
0.16161536 0.66019688 0.23629076
0.91089086 0.91148501 0.23727297
0.90933455 0.66194085 0.23547114
0.66104593 0.91162474 0.23701613
0.16121060 0.16059927 0.23692341
0.91070530 0.41107782 0.23668873
0.91129369 0.16109567 0.23724932
0.66192949 0.41107269 0.23696923
0.41132268 0.91162675 0.23679856
0.41219779 0.66212826 0.23562365
0.16164591 0.91165120 0.23702077
0.66131843 0.66155567 0.23672703
0.57816763 0.36107531 0.33122947
0.46278643 0.55082827 0.30487741
0.24365020 0.50850791 0.33100830
0.10326888 0.64587355 0.33032552
0.41430913 0.56366533 0.33526608
0.15158969 0.55402650 0.31627597
0.60370954 0.34014759 0.36402380
0.33920130 0.46404518 0.39318593
0.46081978 0.48036687 0.38472920
position of ions in cartesian coordinates (Angst):
11.00113230 6.36588478 0.02041571
9.61814679 8.76677235 0.01687015
8.23184261 6.36679271 0.02120710
6.84392953 8.76697456 0.02844493
12.38596046 3.96447297 0.02117282
11.00300391 1.56231484 0.03122088
9.61728271 3.96456025 0.02376952
2.68765208 1.56499194 0.01954588
15.15956519 8.76644417 0.03338936
13.77139071 6.36762026 0.01751628
12.38645030 8.76620413 0.02389619
5.45848713 6.36648699 0.01788931
8.23028909 1.56267614 0.02729997
6.84630410 3.96381028 0.02169634
5.45942712 1.56313884 0.02514893
4.07262416 3.96407077 0.01581265
12.38675065 7.16068373 2.31772389
11.00212653 4.75694902 2.31853067
9.61707303 7.16401757 2.31529220
13.77272481 4.75973346 2.30695300
11.00231669 9.56032511 2.32387051
4.07473152 2.35988795 2.31622217
8.23358157 9.56488047 2.31509900
12.39120108 2.35587499 2.32148908
8.23091997 4.76010668 2.31439332
6.84248048 7.16069275 2.31691100
5.45771145 4.75855017 2.30808807
15.15989121 7.15826462 2.31923171
9.61861963 2.35447153 2.32247802
13.77250226 9.55986357 2.32737946
6.84468609 2.35811762 2.32167385
16.54630753 9.55283217 2.33722590
5.45978837 3.15054239 4.57061325
4.06812531 5.55108498 4.55481978
2.68068312 3.15054854 4.56980298
12.38239878 5.54942113 4.56792532
6.84562261 0.75515084 4.58617198
11.00080090 7.95529535 4.58068892
4.07130290 0.75687163 4.58074325
13.77251042 7.96023034 4.57783307
9.61896286 5.55195382 4.56879922
8.23969210 3.15006212 4.57238806
6.84349494 5.55397561 4.56172699
11.00172387 3.14567076 4.58141639
8.22964634 7.96658819 4.56669234
1.29805508 0.75207163 4.58648575
5.45812702 7.94519837 4.59786964
9.61760664 0.75018166 4.59154697
6.85019105 3.93388286 6.84795312
5.45493947 1.54225723 6.88322450
4.04988854 3.93090639 6.83412098
8.22929964 1.54560259 6.88996204
5.45158088 6.33890428 6.86481660
15.15172548 8.75165636 6.89335217
13.75113550 6.35564907 6.84100466
12.38249460 8.75299799 6.88589034
2.67759948 1.54199971 6.88319661
12.37568645 3.94697859 6.87637858
10.99644657 1.54676592 6.89266508
9.61750578 3.94692933 6.88452779
9.61384934 8.75301729 6.87956941
8.24046944 6.35744849 6.84543544
6.84584379 8.75325204 6.88602515
10.99927065 6.35195075 6.87749129
8.41168858 3.46687768 9.62301515
8.18435475 5.28879760 8.85742423
5.52021279 4.88245713 9.61658963
4.72529872 6.20137830 9.59675322
7.71805342 5.41205310 9.74028841
4.75187721 5.31950552 9.18857990
8.57885741 3.26593942 10.57576955
6.33310129 4.45554662 11.42299977
7.77195153 4.61225992 11.17731137
--------------------------------------------------------------------------------------------------------
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 4616 (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 : 9000
total energy-change (2. order) : 0.4225827E+04 (-0.2538964E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14340.209330
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007293 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65961973
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -404382.98612255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90415180
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00045918
eigenvalues EBANDS = 2472.44594550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.82668669 eV
energy without entropy = 4225.82714587 energy(sigma->0) = 4225.82683975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4330399E+04 (-0.3930089E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14340.209330
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007293 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65961973
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -404382.98612255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90415180
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00139608
eigenvalues EBANDS = -1857.95194101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.57213673 eV
energy without entropy = -104.57074064 energy(sigma->0) = -104.57167136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3217326E+03 (-0.3014191E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14340.209330
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007293 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65961973
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -404382.98612255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90415180
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00596735
eigenvalues EBANDS = -2179.69186648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.30469876 eV
energy without entropy = -426.31066611 energy(sigma->0) = -426.30668788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10960
total energy-change (2. order) :-0.8491019E+01 (-0.8382127E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14340.209330
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007293 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65961973
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -404382.98612255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90415180
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00940569
eigenvalues EBANDS = -2188.18632405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.79571799 eV
energy without entropy = -434.80512369 energy(sigma->0) = -434.79885322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.2913908E+00 (-0.2905865E+00)
number of electron 674.0000010 magnetization 69.7806545
augmentation part 188.7022096 magnetization 54.6770047
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14340.209330
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99070E+01 rms(broyden)= 0.99066E+01
rms(prec ) = 0.99753E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65961973
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -404382.98612255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90415180
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00946290
eigenvalues EBANDS = -2188.47777201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08710875 eV
energy without entropy = -435.09657165 energy(sigma->0) = -435.09026305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9696
total energy-change (2. order) : 0.5735736E+02 (-0.1152058E+02)
number of electron 674.0000010 magnetization 66.5614970
augmentation part 198.5495057 magnetization 47.9733938
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.173748 electrons x Angstroem
Tr[quadrupol] -14330.732300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000883 eV
added-field ion interaction 0.963998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67965E+01 rms(broyden)= 0.67963E+01
rms(prec ) = 0.70178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0502
1.0502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.61544168
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403647.36229693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.48663251
PAW double counting = 52032.73573926 -50323.87747210
entropy T*S EENTRO = 0.00161665
eigenvalues EBANDS = -2786.28103944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.72975068 eV
energy without entropy = -377.73136733 energy(sigma->0) = -377.73028956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10114
total energy-change (2. order) :-0.1533685E+03 (-0.1881873E+02)
number of electron 674.0000010 magnetization 63.8166438
augmentation part 193.2744408 magnetization 51.6975265
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.459840 electrons x Angstroem
Tr[quadrupol] -14351.052136
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.177020 eV
added-field ion interaction -43.004855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96072E+01 rms(broyden)= 0.96070E+01
rms(prec ) = 0.11247E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8502
1.3748 0.3256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.47045247
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -404418.14548019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.56819331
PAW double counting = 56994.53384574 -55330.40032222
entropy T*S EENTRO = -0.01824610
eigenvalues EBANDS = -2066.05829999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -531.09822930 eV
energy without entropy = -531.07998320 energy(sigma->0) = -531.09214726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10166
total energy-change (2. order) : 0.6840649E+02 (-0.8694138E+01)
number of electron 674.0000010 magnetization 62.3735260
augmentation part 199.0684517 magnetization 49.0712729
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.509364 electrons x Angstroem
Tr[quadrupol] -14345.776154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.184220 eV
added-field ion interaction 73.818795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71407E+01 rms(broyden)= 0.71402E+01
rms(prec ) = 0.90065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7804
1.6354 0.4746 0.2311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.28690232
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403925.64179679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.43262200
PAW double counting = 59957.18089423 -58326.35586827
entropy T*S EENTRO = -0.00918388
eigenvalues EBANDS = -2577.53693675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.69173946 eV
energy without entropy = -462.68255559 energy(sigma->0) = -462.68867817
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10186
total energy-change (2. order) : 0.2560363E+02 (-0.4331263E+01)
number of electron 674.0000010 magnetization 60.2328225
augmentation part 200.7192668 magnetization 49.7780145
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.879783 electrons x Angstroem
Tr[quadrupol] -14333.545774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.103377 eV
added-field ion interaction -49.689621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63181E+01 rms(broyden)= 0.63177E+01
rms(prec ) = 0.87987E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7906
2.0066 0.7224 0.3033 0.1300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.85932931
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403701.73840058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.64202644
PAW double counting = 60915.28745239 -59294.78625983
entropy T*S EENTRO = 0.00532208
eigenvalues EBANDS = -2643.30920352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -437.08810602 eV
energy without entropy = -437.09342810 energy(sigma->0) = -437.08988005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10434
total energy-change (2. order) : 0.3714497E+02 (-0.4508698E+01)
number of electron 674.0000011 magnetization 58.0128707
augmentation part 201.1214914 magnetization 40.3664546
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 1.252589 electrons x Angstroem
Tr[quadrupol] -14346.591010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.045901 eV
added-field ion interaction 40.585083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45961E+01 rms(broyden)= 0.45957E+01
rms(prec ) = 0.55505E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7517
2.2426 0.7959 0.3468 0.2642 0.1087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.19150885
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403933.23381565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.76560944
PAW double counting = 61769.12939899 -60155.41231891
entropy T*S EENTRO = 0.00344636
eigenvalues EBANDS = -2458.33859392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.94313716 eV
energy without entropy = -399.94658351 energy(sigma->0) = -399.94428594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9618
total energy-change (2. order) : 0.2182644E+02 (-0.8018049E+00)
number of electron 674.0000010 magnetization 57.0120893
augmentation part 200.9334349 magnetization 41.7871844
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.280635 electrons x Angstroem
Tr[quadrupol] -14346.130832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002304 eV
added-field ion interaction 7.418213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28657E+01 rms(broyden)= 0.28656E+01
rms(prec ) = 0.32599E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7094
1.9486 0.8152 0.8152 0.2826 0.2826 0.1122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.06823632
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403998.54486674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.70036255
PAW double counting = 62374.97133793 -60764.75534660
entropy T*S EENTRO = 0.01264963
eigenvalues EBANDS = -2335.52069569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.11669494 eV
energy without entropy = -378.12934456 energy(sigma->0) = -378.12091148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10154
total energy-change (2. order) : 0.3022619E+01 (-0.5521829E+00)
number of electron 674.0000010 magnetization 55.9778969
augmentation part 201.0615326 magnetization 40.4695669
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.229491 electrons x Angstroem
Tr[quadrupol] -14343.715627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001541 eV
added-field ion interaction 4.012148 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21972E+01 rms(broyden)= 0.21971E+01
rms(prec ) = 0.26173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6715
1.8827 0.8826 0.8826 0.4077 0.2667 0.2667 0.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.66293480
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403951.45120229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.01993413
PAW double counting = 61738.89970261 -60119.61132571
entropy T*S EENTRO = -0.00662154
eigenvalues EBANDS = -2386.55912531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.09407563 eV
energy without entropy = -375.08745409 energy(sigma->0) = -375.09186845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10184
total energy-change (2. order) : 0.5668551E-02 (-0.2512733E+00)
number of electron 674.0000010 magnetization 54.6206310
augmentation part 200.8671573 magnetization 38.6107715
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.059327 electrons x Angstroem
Tr[quadrupol] -14342.839742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000103 eV
added-field ion interaction 0.860185 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14164E+01 rms(broyden)= 0.14163E+01
rms(prec ) = 0.15117E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6628
1.9772 0.9104 0.9104 0.6416 0.2755 0.2755 0.1116 0.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.51240875
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403943.33701954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.77420430
PAW double counting = 61697.47381705 -60076.64087704
entropy T*S EENTRO = -0.00027605
eigenvalues EBANDS = -2390.82229223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.08840708 eV
energy without entropy = -375.08813103 energy(sigma->0) = -375.08831506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.2476406E+01 (-0.1160820E+00)
number of electron 674.0000010 magnetization 53.0660983
augmentation part 200.8647373 magnetization 36.8264153
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.172825 electrons x Angstroem
Tr[quadrupol] -14342.693428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000874 eV
added-field ion interaction -2.505820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12049E+01 rms(broyden)= 0.12049E+01
rms(prec ) = 0.13425E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6378
2.0148 0.9527 0.9527 0.6219 0.1116 0.3010 0.3010 0.2421 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.14563308
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403950.37179342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.38356179
PAW double counting = 61874.26728039 -60254.76684027
entropy T*S EENTRO = -0.01390335
eigenvalues EBANDS = -2379.16037899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.56481309 eV
energy without entropy = -377.55090974 energy(sigma->0) = -377.56017864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10523
total energy-change (2. order) :-0.4940723E+01 (-0.1180150E+00)
number of electron 674.0000010 magnetization 50.6451454
augmentation part 200.7829336 magnetization 34.2862926
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.199047 electrons x Angstroem
Tr[quadrupol] -14342.977519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001159 eV
added-field ion interaction -2.886008 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11678E+01 rms(broyden)= 0.11677E+01
rms(prec ) = 0.13591E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6787
2.0407 1.0952 1.0952 0.5771 0.5771 0.5376 0.2745 0.2745 0.1116 0.2029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.76516039
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403966.41460696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.38202031
PAW double counting = 61926.83820968 -60307.25092562
entropy T*S EENTRO = 0.00121791
eigenvalues EBANDS = -2364.77823913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.50553574 eV
energy without entropy = -382.50675365 energy(sigma->0) = -382.50594171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11537
total energy-change (2. order) :-0.5691476E+01 (-0.2575871E+00)
number of electron 674.0000010 magnetization 47.5950832
augmentation part 200.4692303 magnetization 32.1692522
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.031856 electrons x Angstroem
Tr[quadrupol] -14343.744300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -0.461891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10244E+01 rms(broyden)= 0.10244E+01
rms(prec ) = 0.10817E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7381
2.1226 1.3905 1.3905 0.9839 0.5648 0.5648 0.2775 0.2775 0.1116 0.2335
0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.19040608
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403997.43501936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.02684823
PAW double counting = 61886.80619947 -60265.85955504
entropy T*S EENTRO = 0.00351474
eigenvalues EBANDS = -2339.88103401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.19701221 eV
energy without entropy = -388.20052695 energy(sigma->0) = -388.19818379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11172
total energy-change (2. order) :-0.5311763E+01 (-0.1576866E+00)
number of electron 674.0000010 magnetization 46.1141754
augmentation part 200.2532715 magnetization 31.3448992
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.105575 electrons x Angstroem
Tr[quadrupol] -14344.385509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000326 eV
added-field ion interaction 2.160735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86476E+00 rms(broyden)= 0.86474E+00
rms(prec ) = 0.91891E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7226
2.1574 1.4267 1.4267 1.0229 0.5167 0.5167 0.5050 0.1116 0.2754 0.2754
0.2011 0.2353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.81273581
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -404022.84208930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.65231614
PAW double counting = 61840.38986591 -60218.24030421
entropy T*S EENTRO = -0.00278911
eigenvalues EBANDS = -2320.23013823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.50877532 eV
energy without entropy = -393.50598621 energy(sigma->0) = -393.50784562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10178
total energy-change (2. order) :-0.1189723E+01 (-0.3437531E-01)
number of electron 674.0000010 magnetization 43.4228603
augmentation part 200.2081248 magnetization 28.9350030
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.079307 electrons x Angstroem
Tr[quadrupol] -14344.330883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000184 eV
added-field ion interaction 1.859743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75376E+00 rms(broyden)= 0.75376E+00
rms(prec ) = 0.78509E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7287
2.0200 1.8620 1.0950 1.0950 0.7123 0.7123 0.5938 0.1116 0.2757 0.2757
0.2939 0.2265 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.51188621
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -404024.06068756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.07126084
PAW double counting = 61803.03500850 -60180.33780911
entropy T*S EENTRO = -0.00200561
eigenvalues EBANDS = -2319.86777923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.69849828 eV
energy without entropy = -394.69649267 energy(sigma->0) = -394.69782974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11317
total energy-change (2. order) :-0.2927218E+01 (-0.7354897E-01)
number of electron 674.0000010 magnetization 41.4091117
augmentation part 200.1922013 magnetization 27.7300235
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.033053 electrons x Angstroem
Tr[quadrupol] -14344.126164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction 0.577860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66855E+00 rms(broyden)= 0.66854E+00
rms(prec ) = 0.71142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7328
2.1817 2.1817 0.9604 0.9604 0.8388 0.8388 0.5425 0.4112 0.1116 0.2774
0.2774 0.2537 0.2015 0.2223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.23015494
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -404020.74177042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.30227877
PAW double counting = 61703.90810137 -60079.93566240
entropy T*S EENTRO = -0.00418885
eigenvalues EBANDS = -2324.33625719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.62571611 eV
energy without entropy = -397.62152726 energy(sigma->0) = -397.62431983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11130
total energy-change (2. order) :-0.2113413E+01 (-0.4294183E-01)
number of electron 674.0000010 magnetization 40.8527870
augmentation part 200.1787831 magnetization 27.9413101
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.013514 electrons x Angstroem
Tr[quadrupol] -14344.154578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.558826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60972E+00 rms(broyden)= 0.60971E+00
rms(prec ) = 0.64631E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6994
2.1859 2.1859 0.9668 0.9668 0.8623 0.8623 0.4749 0.4502 0.2792 0.2792
0.1116 0.2534 0.2300 0.2061 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.21114745
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -404019.76020841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.83050118
PAW double counting = 61643.75836914 -60019.01357427
entropy T*S EENTRO = -0.01487152
eigenvalues EBANDS = -2326.70211994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.73912869 eV
energy without entropy = -399.72425717 energy(sigma->0) = -399.73417152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10384
total energy-change (2. order) :-0.4707859E+00 (-0.5695180E-02)
number of electron 674.0000010 magnetization 38.6028709
augmentation part 200.1730016 magnetization 25.9516010
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.011901 electrons x Angstroem
Tr[quadrupol] -14344.198421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.598668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59035E+00 rms(broyden)= 0.59035E+00
rms(prec ) = 0.61928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7509
2.2549 2.2549 1.1057 1.1057 0.9874 0.9874 0.5469 0.5469 0.5775 0.1116
0.2763 0.2763 0.3224 0.2441 0.2009 0.2157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.25099061
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -404019.98527909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.44931198
PAW double counting = 61640.21469272 -60015.43566063
entropy T*S EENTRO = -0.01843346
eigenvalues EBANDS = -2326.63716441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.20991461 eV
energy without entropy = -400.19148115 energy(sigma->0) = -400.20377013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12010
total energy-change (2. order) :-0.1721476E+01 (-0.3632904E-01)
number of electron 674.0000010 magnetization 33.7981408
augmentation part 200.1545268 magnetization 22.1513809
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.020874 electrons x Angstroem
Tr[quadrupol] -14344.543531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 1.174594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55969E+00 rms(broyden)= 0.55968E+00
rms(prec ) = 0.57777E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8164
3.2374 2.0530 1.4317 1.4317 0.9517 0.9517 0.6687 0.5978 0.5978 0.1116
0.3714 0.2767 0.2767 0.2693 0.2382 0.2003 0.2129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.82690870
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -404023.18434271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.07476956
PAW double counting = 61646.99704454 -60022.41925848
entropy T*S EENTRO = -0.02265395
eigenvalues EBANDS = -2324.15548556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.93139020 eV
energy without entropy = -401.90873625 energy(sigma->0) = -401.92383889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13972
total energy-change (2. order) :-0.3330994E+01 (-0.1295993E+00)
number of electron 674.0000010 magnetization 28.1097692
augmentation part 200.1078634 magnetization 18.2561194
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.028921 electrons x Angstroem
Tr[quadrupol] -14344.887311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 1.454812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50177E+00 rms(broyden)= 0.50175E+00
rms(prec ) = 0.52389E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8988
4.7792 2.0987 1.5165 1.5165 0.9106 0.9106 0.7500 0.6465 0.6465 0.5007
0.1116 0.2764 0.2764 0.3298 0.2620 0.2352 0.2009 0.2102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.10711450
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -404023.66900020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.42096824
PAW double counting = 61624.06622707 -59999.65986152
entropy T*S EENTRO = -0.01222991
eigenvalues EBANDS = -2324.46722990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.26238404 eV
energy without entropy = -405.25015413 energy(sigma->0) = -405.25830740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14458
total energy-change (2. order) :-0.3869246E+01 (-0.1540818E+00)
number of electron 674.0000010 magnetization 23.6624353
augmentation part 200.0234022 magnetization 15.9856906
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.011828 electrons x Angstroem
Tr[quadrupol] -14344.933555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.489093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60105E+00 rms(broyden)= 0.60103E+00
rms(prec ) = 0.65274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9740
6.5768 2.0955 1.5899 1.5899 0.9415 0.9415 0.7074 0.6617 0.6617 0.4759
0.4323 0.1116 0.2767 0.2767 0.2976 0.2463 0.2191 0.2005 0.2040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.14141589
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -404011.65838309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.28690393
PAW double counting = 61545.36705937 -59920.83236832
entropy T*S EENTRO = -0.02354099
eigenvalues EBANDS = -2336.36434412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.13162965 eV
energy without entropy = -409.10808866 energy(sigma->0) = -409.12378265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13553
total energy-change (2. order) :-0.1946018E+01 (-0.7343764E-01)
number of electron 674.0000010 magnetization 21.4247767
augmentation part 200.0101523 magnetization 15.6884018
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.006519 electrons x Angstroem
Tr[quadrupol] -14344.883929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.250136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58214E+00 rms(broyden)= 0.58213E+00
rms(prec ) = 0.62736E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9708
7.2051 2.0824 1.6205 1.6205 0.9772 0.9772 0.6815 0.6815 0.6435 0.4531
0.4531 0.1116 0.2771 0.2771 0.3139 0.2526 0.2253 0.2004 0.2061 0.1555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.40219033
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403996.99315660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.51356934
PAW double counting = 61493.87589862 -59869.52829943
entropy T*S EENTRO = -0.02954091
eigenvalues EBANDS = -2350.26993619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07764716 eV
energy without entropy = -411.04810625 energy(sigma->0) = -411.06780019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11421
total energy-change (2. order) :-0.9132523E+00 (-0.1480387E-01)
number of electron 674.0000010 magnetization 22.1324936
augmentation part 200.0071008 magnetization 17.5593209
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.012968 electrons x Angstroem
Tr[quadrupol] -14344.850721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.458877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57691E+00 rms(broyden)= 0.57690E+00
rms(prec ) = 0.61333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9403
7.0829 2.0984 1.5779 1.5779 0.9401 0.9401 0.4090 0.6479 0.6479 0.6803
0.5415 0.5415 0.1116 0.2767 0.2767 0.3180 0.2569 0.2333 0.2007 0.2097
0.1772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.19344539
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403988.17024976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.56553400
PAW double counting = 61479.54112341 -59855.47976946
entropy T*S EENTRO = -0.02536218
eigenvalues EBANDS = -2358.56724858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.99089949 eV
energy without entropy = -411.96553731 energy(sigma->0) = -411.98244543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10194
total energy-change (2. order) :-0.1305514E+00 (-0.1686630E-02)
number of electron 674.0000010 magnetization 24.6913015
augmentation part 200.0125052 magnetization 19.6707838
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.009274 electrons x Angstroem
Tr[quadrupol] -14344.879685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.328156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55569E+00 rms(broyden)= 0.55569E+00
rms(prec ) = 0.58953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9611
6.9487 2.0975 1.5417 1.5309 1.5309 0.9246 0.9246 0.7177 0.6122 0.6122
0.6404 0.6404 0.1116 0.3639 0.2765 0.2765 0.3123 0.2552 0.2363 0.2008
0.2103 0.1791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.32416813
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403991.47623017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.45230523
PAW double counting = 61482.01682001 -59857.83278965
entropy T*S EENTRO = -0.02876510
eigenvalues EBANDS = -2355.52858698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.12145085 eV
energy without entropy = -412.09268575 energy(sigma->0) = -412.11186248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11474
total energy-change (2. order) : 0.3515252E+00 (-0.7649637E-02)
number of electron 674.0000010 magnetization 27.2667502
augmentation part 200.0131720 magnetization 20.6823029
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.002690 electrons x Angstroem
Tr[quadrupol] -14345.030576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.087153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49849E+00 rms(broyden)= 0.49849E+00
rms(prec ) = 0.52277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0045
6.7735 3.1044 2.0741 1.5063 1.5063 0.9656 0.9656 0.6704 0.6704 0.6807
0.6807 0.6593 0.4634 0.1116 0.2765 0.2765 0.3401 0.2970 0.2555 0.2351
0.2008 0.2101 0.1786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.73948012
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -404001.03740649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.91344548
PAW double counting = 61501.79276520 -59877.53867072
entropy T*S EENTRO = -0.02694549
eigenvalues EBANDS = -2346.56422142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.76992564 eV
energy without entropy = -411.74298015 energy(sigma->0) = -411.76094381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11237
total energy-change (2. order) : 0.9613191E-02 (-0.5488789E-02)
number of electron 674.0000010 magnetization 32.2379923
augmentation part 200.0197894 magnetization 24.3075638
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.004158 electrons x Angstroem
Tr[quadrupol] -14345.115948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.134728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49305E+00 rms(broyden)= 0.49304E+00
rms(prec ) = 0.51675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0657
6.5725 5.2724 2.0349 1.4910 1.4910 1.0622 1.0622 0.7514 0.7514 0.6635
0.6635 0.5853 0.5595 0.1116 0.3615 0.2766 0.2766 0.3078 0.2558 0.2356
0.2104 0.2010 0.2010 0.1787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78705447
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -404005.57072208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.08123784
PAW double counting = 61530.41723108 -59906.47030424
entropy T*S EENTRO = -0.01635412
eigenvalues EBANDS = -2341.94008308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.76031245 eV
energy without entropy = -411.74395832 energy(sigma->0) = -411.75486107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12888
total energy-change (2. order) : 0.2941850E+00 (-0.1370509E-01)
number of electron 674.0000010 magnetization 31.5234251
augmentation part 200.0253620 magnetization 21.8948479
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.003017 electrons x Angstroem
Tr[quadrupol] -14345.236620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.088745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59529E+00 rms(broyden)= 0.59529E+00
rms(prec ) = 0.61077E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0075
6.7212 4.5442 2.0389 1.4844 1.4844 1.0584 1.0584 0.7559 0.7559 0.6687
0.6687 0.5939 0.5656 0.1764 0.1116 0.3594 0.2765 0.2765 0.3071 0.2556
0.2357 0.2103 0.1787 0.2006 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.74107202
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -404010.05756727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.73496781
PAW double counting = 61588.81536624 -59965.66682113
entropy T*S EENTRO = -0.00913871
eigenvalues EBANDS = -2336.97563410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.46612746 eV
energy without entropy = -411.45698875 energy(sigma->0) = -411.46308122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10077
total energy-change (2. order) :-0.1483742E+00 (-0.5651663E-03)
number of electron 674.0000010 magnetization 20.5998460
augmentation part 200.0240241 magnetization 11.1566758
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.004996 electrons x Angstroem
Tr[quadrupol] -14345.208950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.146979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57508E+00 rms(broyden)= 0.57508E+00
rms(prec ) = 0.59099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0259
8.2575 2.0347 2.0347 2.0333 1.5199 1.5199 1.1181 1.1181 0.8138 0.8138
0.6599 0.6599 0.5845 0.5845 0.1116 0.3766 0.2765 0.2765 0.3208 0.2906
0.2543 0.2357 0.2102 0.2008 0.1787 0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.79930567
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -404008.63740248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.54414277
PAW double counting = 61580.85575041 -59957.62490121
entropy T*S EENTRO = -0.00884371
eigenvalues EBANDS = -2338.49418078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.61450165 eV
energy without entropy = -411.60565794 energy(sigma->0) = -411.61155375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16236
total energy-change (2. order) :-0.1168172E+01 (-0.6365419E-01)
number of electron 674.0000010 magnetization 10.2016785
augmentation part 200.0406268 magnetization 5.1841364
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.033847 electrons x Angstroem
Tr[quadrupol] -14344.457724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction 1.096692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53157E+00 rms(broyden)= 0.53153E+00
rms(prec ) = 0.53786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2384
13.5691 2.3349 2.3349 2.1041 1.5414 1.5414 1.2400 1.2400 0.7828 0.7828
0.6691 0.6691 0.6184 0.6184 0.5231 0.1116 0.3560 0.2765 0.2765 0.3110
0.2650 0.2573 0.2352 0.2101 0.2008 0.1786 0.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.74898530
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403965.95310336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.87498522
PAW double counting = 61473.64827134 -59850.38159351
entropy T*S EENTRO = -0.03101937
eigenvalues EBANDS = -2381.64082741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.78267411 eV
energy without entropy = -412.75165475 energy(sigma->0) = -412.77233433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16287
total energy-change (2. order) :-0.1114799E+00 (-0.4116578E-01)
number of electron 674.0000010 magnetization 4.9260758
augmentation part 200.0855031 magnetization 3.4955792
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.077737 electrons x Angstroem
Tr[quadrupol] -14343.448876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000177 eV
added-field ion interaction 1.591006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44700E+00 rms(broyden)= 0.44697E+00
rms(prec ) = 0.45536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
16.0528 2.2956 2.2956 2.1361 1.5851 1.5851 1.2162 1.2162 0.7474 0.7474
0.6448 0.6448 0.6561 0.6561 0.5333 0.1116 0.3534 0.2765 0.2765 0.3137
0.2707 0.2707 0.2343 0.2343 0.2008 0.2104 0.1788 0.1865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.24315628
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403920.09777813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.45911071
PAW double counting = 61385.03851274 -59762.04116289
entropy T*S EENTRO = 0.01537481
eigenvalues EBANDS = -2427.46299518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.89415398 eV
energy without entropy = -412.90952879 energy(sigma->0) = -412.89927892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14384
total energy-change (2. order) :-0.1061339E+01 (-0.1058900E-01)
number of electron 674.0000010 magnetization 5.0514537
augmentation part 200.1177340 magnetization 4.2715691
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.091841 electrons x Angstroem
Tr[quadrupol] -14343.014332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000247 eV
added-field ion interaction 1.331619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29975E+00 rms(broyden)= 0.29975E+00
rms(prec ) = 0.30754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2450
15.9213 2.2968 2.2968 2.1285 1.5904 1.5904 1.2120 1.2120 0.7395 0.7395
0.6341 0.6341 0.6564 0.6564 0.5313 0.1116 0.3502 0.2765 0.2765 0.3117
0.2617 0.2617 0.2341 0.2099 0.2008 0.1785 0.1897 0.2018 0.2018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.98369969
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403898.82622856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29395460
PAW double counting = 61348.61621098 -59725.62647601
entropy T*S EENTRO = 0.00655161
eigenvalues EBANDS = -2448.35483275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.95549275 eV
energy without entropy = -413.96204436 energy(sigma->0) = -413.95767662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10405
total energy-change (2. order) :-0.1093732E+00 (-0.3675206E-03)
number of electron 674.0000010 magnetization 6.0651832
augmentation part 200.1176906 magnetization 5.2880706
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.090725 electrons x Angstroem
Tr[quadrupol] -14342.977588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000241 eV
added-field ion interaction 1.044745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27519E+00 rms(broyden)= 0.27519E+00
rms(prec ) = 0.28119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2337
15.7678 2.3546 2.3546 2.0704 1.5998 1.5998 1.2297 1.2297 0.7089 0.7089
0.5998 0.5998 0.6371 0.6371 0.6592 0.6592 0.5250 0.1116 0.3558 0.2765
0.2765 0.3094 0.2667 0.2574 0.2351 0.2099 0.2008 0.2036 0.1787 0.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.69683154
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403897.54514569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.17608697
PAW double counting = 61357.36376406 -59734.42105521
entropy T*S EENTRO = 0.00631830
eigenvalues EBANDS = -2449.29329356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06486592 eV
energy without entropy = -414.07118422 energy(sigma->0) = -414.06697202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11069
total energy-change (2. order) :-0.2220442E+00 (-0.9654546E-03)
number of electron 674.0000010 magnetization 4.3236261
augmentation part 200.1220820 magnetization 3.4339565
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.090193 electrons x Angstroem
Tr[quadrupol] -14342.880448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000238 eV
added-field ion interaction 0.769519 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26488E+00 rms(broyden)= 0.26488E+00
rms(prec ) = 0.27307E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3392
18.9410 2.3300 2.3300 1.8736 1.8736 1.7508 1.3124 1.3124 0.9567 0.9567
0.6837 0.6837 0.6610 0.6610 0.6471 0.6471 0.5400 0.1116 0.3654 0.2765
0.2765 0.3260 0.3045 0.2593 0.2508 0.2356 0.2102 0.2008 0.1875 0.1787
0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.42160799
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403894.93321040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.91480225
PAW double counting = 61390.78227734 -59768.12777396
entropy T*S EENTRO = 0.00943683
eigenvalues EBANDS = -2451.30567781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.28691007 eV
energy without entropy = -414.29634690 energy(sigma->0) = -414.29005568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14243
total energy-change (2. order) :-0.6461946E+00 (-0.4863849E-02)
number of electron 674.0000010 magnetization 1.9152040
augmentation part 200.1862532 magnetization 1.3770510
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.122032 electrons x Angstroem
Tr[quadrupol] -14342.350140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000436 eV
added-field ion interaction 5.774433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15459E+00 rms(broyden)= 0.15459E+00
rms(prec ) = 0.16127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3959
21.2569 2.1042 2.1042 2.1497 2.1497 1.6100 1.4125 1.4125 1.0057 1.0057
0.7361 0.7361 0.6524 0.6524 0.6341 0.6341 0.6248 0.4769 0.1116 0.3595
0.2765 0.2765 0.3110 0.2873 0.2527 0.2527 0.2354 0.2102 0.2008 0.1877
0.1787 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.42632466
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403864.83054253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.96474872
PAW double counting = 61452.17593137 -59830.59216546
entropy T*S EENTRO = 0.00326563
eigenvalues EBANDS = -2485.03229468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.93310462 eV
energy without entropy = -414.93637025 energy(sigma->0) = -414.93419316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13431
total energy-change (2. order) :-0.5245739E+00 (-0.3052274E-02)
number of electron 674.0000010 magnetization 1.1555814
augmentation part 200.2173484 magnetization 1.0823601
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.132851 electrons x Angstroem
Tr[quadrupol] -14341.598294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000516 eV
added-field ion interaction 3.115353 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10732E+00 rms(broyden)= 0.10731E+00
rms(prec ) = 0.11316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3929
21.7543 2.2489 2.2489 2.0638 2.0638 1.6256 1.4547 1.4547 1.0564 1.0564
0.7924 0.7924 0.6563 0.6563 0.6938 0.6198 0.6198 0.4627 0.1116 0.2765
0.2765 0.3474 0.3474 0.3148 0.2819 0.2574 0.2485 0.2357 0.2102 0.2008
0.1876 0.1787 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.76716425
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403843.34407610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.30187464
PAW double counting = 61453.77747620 -59832.45475501
entropy T*S EENTRO = -0.00134443
eigenvalues EBANDS = -2503.45564575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.45767853 eV
energy without entropy = -415.45633410 energy(sigma->0) = -415.45723039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12174
total energy-change (2. order) :-0.5020333E+00 (-0.1823713E-02)
number of electron 674.0000010 magnetization 1.2327383
augmentation part 200.2201801 magnetization 1.2996006
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.166174 electrons x Angstroem
Tr[quadrupol] -14341.380608
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000808 eV
added-field ion interaction 8.358991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82336E-01 rms(broyden)= 0.82334E-01
rms(prec ) = 0.90298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3860
21.8189 2.3700 2.3700 2.0327 2.0327 1.5192 1.5192 1.5441 1.1261 1.1261
0.8438 0.8438 0.6608 0.6608 0.7179 0.6131 0.6131 0.5431 0.5431 0.1116
0.3672 0.2765 0.2765 0.3354 0.3052 0.2715 0.2538 0.2355 0.2476 0.2102
0.2008 0.1787 0.1877 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.01051015
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403828.06628479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75758423
PAW double counting = 61457.28592099 -59835.96337757
entropy T*S EENTRO = -0.00113064
eigenvalues EBANDS = -2523.93456190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.95971184 eV
energy without entropy = -415.95858120 energy(sigma->0) = -415.95933496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11874
total energy-change (2. order) :-0.2881592E+00 (-0.1552961E-02)
number of electron 674.0000010 magnetization 1.3137728
augmentation part 200.2170282 magnetization 1.3478006
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.182485 electrons x Angstroem
Tr[quadrupol] -14341.109963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000974 eV
added-field ion interaction 11.357378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90596E-01 rms(broyden)= 0.90595E-01
rms(prec ) = 0.10266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3745
22.0486 2.5679 2.5679 2.0200 2.0200 1.4221 1.4221 1.3590 1.3590 1.0904
0.8966 0.8966 0.6945 0.6945 0.7508 0.6539 0.6539 0.5585 0.5585 0.1116
0.3573 0.3573 0.2765 0.2765 0.3091 0.2793 0.2538 0.2485 0.2354 0.2008
0.2102 0.2215 0.1876 0.1787 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.00873071
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403816.78821386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46412988
PAW double counting = 61465.14161580 -59843.77902057
entropy T*S EENTRO = -0.00142296
eigenvalues EBANDS = -2538.24531772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24787103 eV
energy without entropy = -416.24644807 energy(sigma->0) = -416.24739671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12052
total energy-change (2. order) : 0.9167744E-02 (-0.1643518E-02)
number of electron 674.0000010 magnetization 1.1500908
augmentation part 200.2173160 magnetization 1.1501668
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.187371 electrons x Angstroem
Tr[quadrupol] -14340.642919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001027 eV
added-field ion interaction 12.220536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82515E-01 rms(broyden)= 0.82514E-01
rms(prec ) = 0.88458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3690
22.3944 2.5804 2.5804 2.0205 2.0205 1.6845 1.6845 1.3482 1.3482 0.9405
0.9405 0.8983 0.7348 0.7348 0.6499 0.6499 0.6973 0.5540 0.5540 0.4693
0.1116 0.3743 0.2765 0.2765 0.3260 0.3047 0.2735 0.2550 0.2476 0.2355
0.2102 0.2008 0.1877 0.1787 0.1681 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.87183600
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403802.32731104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44682448
PAW double counting = 61476.27846031 -59854.91352810
entropy T*S EENTRO = -0.00150338
eigenvalues EBANDS = -2553.54510924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23870329 eV
energy without entropy = -416.23719991 energy(sigma->0) = -416.23820216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11338
total energy-change (2. order) : 0.1886220E-01 (-0.8258071E-03)
number of electron 674.0000010 magnetization 0.8874615
augmentation part 200.2188894 magnetization 0.8948047
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.186245 electrons x Angstroem
Tr[quadrupol] -14340.242930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001015 eV
added-field ion interaction 11.591397 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67306E-01 rms(broyden)= 0.67305E-01
rms(prec ) = 0.69380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3705
22.7171 2.5142 2.4457 2.4457 2.0285 2.0285 1.5015 1.3535 1.3535 0.9880
0.9880 0.9567 0.7885 0.7885 0.6524 0.6524 0.6574 0.6050 0.6050 0.5072
0.1116 0.3834 0.3532 0.2765 0.2765 0.3136 0.2967 0.2696 0.2542 0.2355
0.2468 0.2102 0.2008 0.1877 0.1787 0.1682 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.24270932
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403791.46582497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44943179
PAW double counting = 61474.73833705 -59853.29980776
entropy T*S EENTRO = -0.00145918
eigenvalues EBANDS = -2563.83485500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21984108 eV
energy without entropy = -416.21838191 energy(sigma->0) = -416.21935469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11340
total energy-change (2. order) :-0.1170661E+00 (-0.6748888E-03)
number of electron 674.0000010 magnetization 0.7284936
augmentation part 200.2190380 magnetization 0.7490165
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.183826 electrons x Angstroem
Tr[quadrupol] -14339.905208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000989 eV
added-field ion interaction 10.892342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56587E-01 rms(broyden)= 0.56587E-01
rms(prec ) = 0.60033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3780
22.8840 2.9892 2.5606 2.5606 2.0439 2.0439 1.4173 1.4173 1.4443 1.0594
1.0594 0.8338 0.8338 0.8428 0.6658 0.6658 0.6406 0.6406 0.5960 0.5960
0.4894 0.1116 0.3687 0.2765 0.2765 0.3417 0.3096 0.2857 0.2625 0.2536
0.2355 0.2466 0.2102 0.2008 0.1877 0.1787 0.1682 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.54368044
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403782.10473425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33323392
PAW double counting = 61461.56637016 -59839.94521673
entropy T*S EENTRO = -0.00098016
eigenvalues EBANDS = -2572.68088824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33690718 eV
energy without entropy = -416.33592702 energy(sigma->0) = -416.33658046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12067
total energy-change (2. order) :-0.1176473E+00 (-0.1064901E-02)
number of electron 674.0000010 magnetization 0.6048717
augmentation part 200.2170923 magnetization 0.6114208
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.177497 electrons x Angstroem
Tr[quadrupol] -14339.497044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000922 eV
added-field ion interaction 10.517343 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52968E-01 rms(broyden)= 0.52967E-01
rms(prec ) = 0.57594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3942
22.9553 4.3902 2.0463 2.0463 2.2677 2.2677 1.6961 1.4582 1.4582 1.1884
1.1884 0.8628 0.8628 0.7136 0.7136 0.6918 0.6918 0.6886 0.6333 0.6333
0.4992 0.1116 0.3921 0.3607 0.2765 0.2765 0.3223 0.3041 0.2762 0.2355
0.2534 0.2534 0.2466 0.2102 0.2008 0.1877 0.1787 0.1682 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.16874794
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403770.35073944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21411576
PAW double counting = 61453.84264317 -59832.05160850
entropy T*S EENTRO = -0.00028294
eigenvalues EBANDS = -2584.22905819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45455452 eV
energy without entropy = -416.45427158 energy(sigma->0) = -416.45446021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12300
total energy-change (2. order) :-0.1025164E+00 (-0.1139253E-02)
number of electron 674.0000010 magnetization 0.4981931
augmentation part 200.2153542 magnetization 0.4818520
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.161844 electrons x Angstroem
Tr[quadrupol] -14338.927691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000766 eV
added-field ion interaction 8.624098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41005E-01 rms(broyden)= 0.41004E-01
rms(prec ) = 0.46550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4209
23.0616 5.6992 2.3382 2.3382 2.0334 2.0334 2.0099 1.3695 1.3695 1.2116
1.2116 0.9367 0.9367 0.7973 0.7973 0.7266 0.6663 0.6663 0.6234 0.6234
0.5057 0.5057 0.1116 0.3679 0.3568 0.2765 0.2765 0.3109 0.3012 0.2758
0.2008 0.2102 0.2355 0.2551 0.2474 0.2474 0.1877 0.1787 0.1682 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.27565838
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403755.64794780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08530060
PAW double counting = 61457.43616678 -59835.57811746
entropy T*S EENTRO = -0.00048117
eigenvalues EBANDS = -2597.07927798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55707096 eV
energy without entropy = -416.55658980 energy(sigma->0) = -416.55691058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11415
total energy-change (2. order) :-0.1146258E+00 (-0.4214066E-03)
number of electron 674.0000010 magnetization 0.3465639
augmentation part 200.2141560 magnetization 0.3136790
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.151572 electrons x Angstroem
Tr[quadrupol] -14338.693214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000672 eV
added-field ion interaction 7.624506 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31825E-01 rms(broyden)= 0.31824E-01
rms(prec ) = 0.36998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4328
23.2048 6.5965 2.4984 2.4984 2.0308 2.0308 2.0690 1.3743 1.3743 1.1867
1.1867 0.9715 0.9715 0.8098 0.8098 0.7435 0.6666 0.6666 0.6223 0.6223
0.5150 0.5150 0.1116 0.3961 0.3854 0.3504 0.2765 0.2765 0.3119 0.3008
0.2740 0.2543 0.2355 0.2488 0.2452 0.2102 0.2008 0.1877 0.1787 0.1682
0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.27616088
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403749.21068807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94771497
PAW double counting = 61458.63661802 -59836.77669242
entropy T*S EENTRO = -0.00055875
eigenvalues EBANDS = -2602.49587904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67169673 eV
energy without entropy = -416.67113797 energy(sigma->0) = -416.67151048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10892
total energy-change (2. order) :-0.7533080E-01 (-0.1743189E-03)
number of electron 674.0000010 magnetization 0.1437530
augmentation part 200.2149380 magnetization 0.1168470
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.142532 electrons x Angstroem
Tr[quadrupol] -14338.589203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000594 eV
added-field ion interaction 6.744502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23298E-01 rms(broyden)= 0.23297E-01
rms(prec ) = 0.27134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4740
23.2683 8.1351 2.6195 2.6195 2.0317 2.0317 2.0465 1.3939 1.3939 1.4013
1.4013 0.9954 0.9954 0.8208 0.8208 0.6723 0.6723 0.7185 0.7185 0.6620
0.6453 0.6453 0.4861 0.1116 0.3925 0.3612 0.2765 0.2765 0.3269 0.3060
0.2947 0.2717 0.2008 0.2102 0.2355 0.2549 0.2474 0.2457 0.1877 0.1787
0.1682 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.39623478
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403746.67641645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85623448
PAW double counting = 61459.81799391 -59837.98805197
entropy T*S EENTRO = -0.00080295
eigenvalues EBANDS = -2604.10384702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74702753 eV
energy without entropy = -416.74622458 energy(sigma->0) = -416.74675988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11191
total energy-change (2. order) :-0.1008419E+00 (-0.1669625E-03)
number of electron 674.0000010 magnetization 0.0022849
augmentation part 200.2153396 magnetization -0.0067950
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.128215 electrons x Angstroem
Tr[quadrupol] -14338.523738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000481 eV
added-field ion interaction 5.684464 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16211E-01 rms(broyden)= 0.16210E-01
rms(prec ) = 0.19448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5051
23.3558 9.8097 2.6604 2.6604 2.0315 2.0315 1.9291 1.9291 1.3964 1.3964
1.3553 1.0076 1.0076 0.8275 0.8275 0.7869 0.7869 0.6690 0.6690 0.6352
0.6352 0.6241 0.4945 0.4945 0.1116 0.3792 0.3623 0.2765 0.2765 0.3235
0.3048 0.2947 0.2715 0.2008 0.2102 0.2355 0.2546 0.2480 0.2452 0.1877
0.1787 0.1682 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.33631032
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403745.99960314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75390694
PAW double counting = 61463.14820608 -59841.36459772
entropy T*S EENTRO = -0.00098230
eigenvalues EBANDS = -2603.67273725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84786939 eV
energy without entropy = -416.84688709 energy(sigma->0) = -416.84754195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10870
total energy-change (2. order) :-0.6800945E-01 (-0.8143343E-04)
number of electron 674.0000010 magnetization -0.0513580
augmentation part 200.2171300 magnetization -0.0424151
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.118810 electrons x Angstroem
Tr[quadrupol] -14338.480636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000413 eV
added-field ion interaction 4.912996 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96636E-02 rms(broyden)= 0.96631E-02
rms(prec ) = 0.10890E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5112
23.3897 10.7500 2.6399 2.6399 2.0320 2.0320 2.0720 2.0720 1.3977 1.3977
1.2451 1.0090 1.0090 0.8751 0.8751 0.8191 0.8191 0.6689 0.6689 0.6402
0.6402 0.6290 0.6290 0.5003 0.1116 0.3917 0.3632 0.2765 0.2765 0.3389
0.3201 0.3052 0.2917 0.2709 0.2548 0.2355 0.2479 0.2451 0.2102 0.2008
0.1877 0.1787 0.1682 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.56491015
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403745.57329179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68900175
PAW double counting = 61463.80521851 -59842.03573431
entropy T*S EENTRO = -0.00098425
eigenvalues EBANDS = -2603.31662658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91587884 eV
energy without entropy = -416.91489459 energy(sigma->0) = -416.91555075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10401
total energy-change (2. order) :-0.1475514E-01 (-0.2615690E-04)
number of electron 674.0000010 magnetization -0.0484776
augmentation part 200.2186429 magnetization -0.0304565
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.113223 electrons x Angstroem
Tr[quadrupol] -14338.471450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000375 eV
added-field ion interaction 4.344160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85224E-02 rms(broyden)= 0.85222E-02
rms(prec ) = 0.89583E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5289
23.5393 10.9078 2.6500 1.7943 1.7943 1.9405 1.6543 1.6543 1.2836 1.2836
1.0172 1.0172 0.7890 0.7890 0.8778 0.6252 0.6252 0.5246 0.5246 0.5694
0.4457 0.3927 0.3616 0.1662 0.1680 0.1784 0.1870 0.1984 0.1984 0.3309
0.3084 0.3084 0.2096 0.2969 0.2865 0.2704 0.2394 0.2474 0.2474 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.99611206
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403745.83926317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67749403
PAW double counting = 61463.04730019 -59841.28261844
entropy T*S EENTRO = -0.00086082
eigenvalues EBANDS = -2602.48042552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93063397 eV
energy without entropy = -416.92977316 energy(sigma->0) = -416.93034704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9592
total energy-change (2. order) :-0.1035686E-02 (-0.9867002E-05)
number of electron 674.0000010 magnetization -0.0127821
augmentation part 200.2194895 magnetization 0.0066729
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.109510 electrons x Angstroem
Tr[quadrupol] -14338.494408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000351 eV
added-field ion interaction 4.201708 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65415E-02 rms(broyden)= 0.65412E-02
rms(prec ) = 0.70004E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5254
23.3625 11.2959 2.5924 2.3823 1.7865 1.7865 1.7210 1.7210 1.3149 1.3149
1.2855 0.9060 0.9060 0.7889 0.7889 0.6273 0.5893 0.5893 0.5224 0.5224
0.4823 0.4257 0.3848 0.3616 0.1664 0.1680 0.1785 0.1871 0.2015 0.2015
0.3086 0.3086 0.3193 0.2092 0.3008 0.2671 0.2763 0.2400 0.2517 0.2483
0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.85368397
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403746.66734287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67854568
PAW double counting = 61463.48421719 -59841.74105838
entropy T*S EENTRO = -0.00088343
eigenvalues EBANDS = -2601.49045949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93166966 eV
energy without entropy = -416.93078623 energy(sigma->0) = -416.93137518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9206
total energy-change (2. order) :-0.3195393E-02 (-0.8810029E-05)
number of electron 674.0000010 magnetization 0.0163325
augmentation part 200.2186983 magnetization 0.0266954
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.103961 electrons x Angstroem
Tr[quadrupol] -14338.507257
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000316 eV
added-field ion interaction 3.678601 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45995E-02 rms(broyden)= 0.45992E-02
rms(prec ) = 0.56453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5193
23.2296 11.6633 2.7279 1.7949 1.7949 2.2692 1.7910 1.7910 1.4356 1.4356
0.9857 0.9857 1.0414 0.8275 0.8275 0.7004 0.6180 0.6180 0.5232 0.5232
0.5813 0.4857 0.3951 0.3606 0.3456 0.1663 0.1680 0.1786 0.1871 0.2008
0.2008 0.2092 0.3211 0.3063 0.3063 0.2978 0.2710 0.2409 0.2570 0.2470
0.2470 0.2527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.33061227
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403747.84437914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68134072
PAW double counting = 61463.44281759 -59841.70934096
entropy T*S EENTRO = -0.00093941
eigenvalues EBANDS = -2599.78660381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93486505 eV
energy without entropy = -416.93392564 energy(sigma->0) = -416.93455192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8503
total energy-change (2. order) :-0.2296050E-02 (-0.5366590E-05)
number of electron 674.0000010 magnetization 0.0170234
augmentation part 200.2174989 magnetization 0.0180035
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.100317 electrons x Angstroem
Tr[quadrupol] -14338.530961
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000294 eV
added-field ion interaction 3.549665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31500E-02 rms(broyden)= 0.31498E-02
rms(prec ) = 0.39774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5098
23.2229 11.8729 2.8027 1.7931 1.7931 2.1745 1.7654 1.7654 1.6570 1.2471
1.2471 1.0807 1.0807 0.8183 0.8183 0.8359 0.6261 0.6138 0.6138 0.5296
0.5296 0.5083 0.4185 0.3927 0.3613 0.1662 0.1680 0.1785 0.1866 0.1963
0.1963 0.2096 0.3284 0.3106 0.3038 0.3038 0.2976 0.2703 0.2405 0.2534
0.2473 0.2473 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.20169775
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403748.90801087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68574436
PAW double counting = 61462.49053220 -59840.75494946
entropy T*S EENTRO = -0.00095657
eigenvalues EBANDS = -2598.60284619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93716110 eV
energy without entropy = -416.93620453 energy(sigma->0) = -416.93684225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7925
total energy-change (2. order) :-0.1960526E-02 (-0.3576083E-05)
number of electron 674.0000010 magnetization 0.0074652
augmentation part 200.2169161 magnetization 0.0060267
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.096504 electrons x Angstroem
Tr[quadrupol] -14338.538123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000272 eV
added-field ion interaction 3.126812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24064E-02 rms(broyden)= 0.24061E-02
rms(prec ) = 0.29447E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5151
23.2603 11.9585 2.9554 2.7352 1.7987 1.7987 1.9214 1.7852 1.7852 1.3487
1.3487 1.0040 1.0040 0.8275 0.8275 0.7637 0.7637 0.5218 0.5218 0.6000
0.6000 0.5958 0.4805 0.3918 0.3700 0.3624 0.1662 0.1680 0.1785 0.1869
0.1980 0.1980 0.2094 0.3205 0.3073 0.3073 0.2994 0.2905 0.2705 0.2409
0.2457 0.2478 0.2481 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.77886639
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403749.82445330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68872674
PAW double counting = 61461.37668718 -59839.64018331
entropy T*S EENTRO = -0.00096080
eigenvalues EBANDS = -2597.26943221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93912163 eV
energy without entropy = -416.93816083 energy(sigma->0) = -416.93880136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7111
total energy-change (2. order) :-0.1225952E-02 (-0.1757252E-05)
number of electron 674.0000010 magnetization 0.0042717
augmentation part 200.2168618 magnetization 0.0046573
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.093583 electrons x Angstroem
Tr[quadrupol] -14338.539541
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000256 eV
added-field ion interaction 2.752961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20638E-02 rms(broyden)= 0.20635E-02
rms(prec ) = 0.25379E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3651
15.6661 11.9863 2.5180 2.5180 1.5979 1.5979 1.8947 1.6755 1.6755 0.9326
0.9326 1.0774 0.7626 0.7626 0.8153 0.7208 0.5582 0.5582 0.4803 0.4803
0.4562 0.3952 0.3952 0.1553 0.1673 0.1686 0.1787 0.1881 0.3506 0.3281
0.2119 0.3078 0.2342 0.2934 0.2824 0.2749 0.2635 0.2471 0.2471 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.40503236
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403750.48851369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68986048
PAW double counting = 61460.75543686 -59839.02107535
entropy T*S EENTRO = -0.00096642
eigenvalues EBANDS = -2596.23174950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94034758 eV
energy without entropy = -416.93938117 energy(sigma->0) = -416.94002544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6717
total energy-change (2. order) :-0.7087104E-03 (-0.1155649E-05)
number of electron 674.0000010 magnetization -0.0031997
augmentation part 200.2164640 magnetization -0.0018275
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.091408 electrons x Angstroem
Tr[quadrupol] -14338.539703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000244 eV
added-field ion interaction 2.416255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12158E-02 rms(broyden)= 0.12153E-02
rms(prec ) = 0.14264E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3677
15.8625 12.0249 2.9383 2.6270 1.6132 1.6132 1.9309 1.7019 1.7019 0.9426
0.9426 1.0873 0.7612 0.7612 0.7724 0.7724 0.6443 0.5558 0.5558 0.4852
0.4852 0.4007 0.4007 0.3821 0.1555 0.1673 0.1686 0.1788 0.1882 0.3324
0.2119 0.3218 0.3073 0.2327 0.2914 0.2767 0.2747 0.2635 0.2468 0.2468
0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.06833731
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403751.14936692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69244209
PAW double counting = 61460.45843915 -59838.72215963
entropy T*S EENTRO = -0.00095644
eigenvalues EBANDS = -2595.23941954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94105629 eV
energy without entropy = -416.94009985 energy(sigma->0) = -416.94073748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6502
total energy-change (2. order) :-0.7077898E-03 (-0.6161217E-06)
number of electron 674.0000010 magnetization -0.0195467
augmentation part 200.2163431 magnetization -0.0172113
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.089972 electrons x Angstroem
Tr[quadrupol] -14338.505385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000237 eV
added-field ion interaction 1.572959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99032E-03 rms(broyden)= 0.98977E-03
rms(prec ) = 0.11249E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3576
15.6541 12.0470 3.0397 2.6301 2.1414 1.6521 1.6521 1.5561 1.5561 1.4125
0.9394 0.9394 0.9082 0.9082 0.7659 0.7659 0.6976 0.5486 0.5486 0.4895
0.4895 0.4290 0.4290 0.3817 0.1580 0.1669 0.1701 0.1780 0.1884 0.3542
0.3340 0.2121 0.3091 0.3049 0.2286 0.2847 0.2762 0.2623 0.2717 0.2469
0.2469 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.22504919
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403751.50607464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69321627
PAW double counting = 61460.10074749 -59838.36411241
entropy T*S EENTRO = -0.00096140
eigenvalues EBANDS = -2594.04125625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94176408 eV
energy without entropy = -416.94080268 energy(sigma->0) = -416.94144361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6432
total energy-change (2. order) :-0.5630313E-03 (-0.3650895E-06)
number of electron 674.0000010 magnetization -0.0186574
augmentation part 200.2163991 magnetization -0.0131072
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.089397 electrons x Angstroem
Tr[quadrupol] -14338.478164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000234 eV
added-field ion interaction 1.029449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12762E-02 rms(broyden)= 0.12758E-02
rms(prec ) = 0.13321E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3589
15.7960 12.1029 3.2326 2.6366 2.2222 1.6235 1.6235 1.7115 1.7115 1.4276
0.9699 0.9699 1.0219 0.8713 0.7600 0.7600 0.7158 0.5775 0.5775 0.5575
0.4839 0.4839 0.4109 0.4109 0.3816 0.1580 0.1669 0.1700 0.1781 0.1884
0.3386 0.3282 0.2107 0.3070 0.3018 0.2251 0.2790 0.2756 0.2670 0.2583
0.2469 0.2469 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.68154242
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403751.62311513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69302207
PAW double counting = 61460.03699180 -59838.30044778
entropy T*S EENTRO = -0.00095353
eigenvalues EBANDS = -2593.38099465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94232711 eV
energy without entropy = -416.94137358 energy(sigma->0) = -416.94200927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4979
total energy-change (2. order) :-0.2712714E-03 (-0.2400786E-06)
number of electron 674.0000010 magnetization -0.0154998
augmentation part 200.2164042 magnetization -0.0102108
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.087299 electrons x Angstroem
Tr[quadrupol] -14338.649891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000223 eV
added-field ion interaction 4.391390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18248E-02 rms(broyden)= 0.18245E-02
rms(prec ) = 0.24497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3510
15.8079 12.1108 3.5962 2.6171 2.1943 1.6051 1.6051 1.8685 1.8685 1.2690
0.9553 0.9553 1.0860 0.8860 0.7776 0.7776 0.7720 0.6494 0.5642 0.5642
0.4812 0.4812 0.0561 0.5100 0.4201 0.3724 0.3698 0.1666 0.1683 0.1782
0.1879 0.3383 0.3245 0.2101 0.2246 0.3073 0.2972 0.2796 0.2753 0.2669
0.2575 0.2484 0.2451 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.04349396
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403751.74669947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69322703
PAW double counting = 61460.09864817 -59838.36271426
entropy T*S EENTRO = -0.00095566
eigenvalues EBANDS = -2596.61922583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94259838 eV
energy without entropy = -416.94164272 energy(sigma->0) = -416.94227983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4321
total energy-change (2. order) :-0.1223407E-03 (-0.1439738E-06)
number of electron 674.0000010 magnetization -0.0206441
augmentation part 200.2163869 magnetization -0.0163239
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.085978 electrons x Angstroem
Tr[quadrupol] -14338.728524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000216 eV
added-field ion interaction 5.864075 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17555E-02 rms(broyden)= 0.17552E-02
rms(prec ) = 0.24963E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2698
11.2837 11.2837 3.5853 2.6296 1.6931 1.6931 1.9694 1.8653 1.4882 0.8188
0.8188 0.9025 0.9025 0.7552 0.7552 0.6236 0.6236 0.5740 0.5740 0.6035
0.0330 0.4913 0.4040 0.3804 0.1778 0.1682 0.1665 0.1879 0.3478 0.3312
0.2244 0.3111 0.3016 0.2887 0.2703 0.2738 0.2538 0.2449 0.2466 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.51618579
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403751.83230627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69348233
PAW double counting = 61460.09838192 -59838.36274888
entropy T*S EENTRO = -0.00095641
eigenvalues EBANDS = -2598.00638689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94272073 eV
energy without entropy = -416.94176432 energy(sigma->0) = -416.94240192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4987
total energy-change (2. order) : 0.1258520E-03 (-0.1135696E-06)
number of electron 674.0000010 magnetization -0.0113422
augmentation part 200.2163817 magnetization -0.0054430
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.085044 electrons x Angstroem
Tr[quadrupol] -14338.769703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000212 eV
added-field ion interaction 6.561648 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31107E-02 rms(broyden)= 0.31105E-02
rms(prec ) = 0.44503E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2546
11.2508 11.2508 3.6089 2.6219 1.7232 1.7232 1.9374 1.9374 1.4951 0.8374
0.8374 0.9291 0.9291 0.7723 0.7468 0.7468 0.6011 0.6011 0.0050 0.5802
0.5802 0.4785 0.4785 0.3841 0.3822 0.1681 0.1665 0.1778 0.1879 0.3402
0.3313 0.3107 0.3015 0.2220 0.2787 0.2711 0.2554 0.2453 0.2463 0.2463
0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.21376310
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403751.89192040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69369001
PAW double counting = 61460.02455327 -59838.28952978
entropy T*S EENTRO = -0.00096155
eigenvalues EBANDS = -2598.64381720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94259487 eV
energy without entropy = -416.94163332 energy(sigma->0) = -416.94227436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3578
total energy-change (2. order) :-0.7471714E-04 (-0.5478923E-07)
number of electron 674.0000010 magnetization -0.0050574
augmentation part 200.2163310 magnetization -0.0013153
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.084835 electrons x Angstroem
Tr[quadrupol] -14338.783121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000211 eV
added-field ion interaction 6.798586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27089E-02 rms(broyden)= 0.27087E-02
rms(prec ) = 0.39140E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2431
11.2596 11.2596 3.6822 2.6143 1.7422 1.7422 1.9472 1.9472 1.4973 0.8357
0.8357 0.9542 0.9542 0.8605 0.7397 0.7397 0.6089 0.6089 0.0097 0.6072
0.6072 0.4911 0.4431 0.4431 0.3890 0.3890 0.1681 0.1665 0.1778 0.1879
0.3411 0.3317 0.2209 0.3108 0.3026 0.2793 0.2691 0.2579 0.2520 0.2470
0.2437 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.45070225
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403751.97927342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69408817
PAW double counting = 61460.12127767 -59838.38653295
entropy T*S EENTRO = -0.00096267
eigenvalues EBANDS = -2598.79359634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94266959 eV
energy without entropy = -416.94170692 energy(sigma->0) = -416.94234870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4816
total energy-change (2. order) :-0.1460154E-03 (-0.1570496E-06)
number of electron 674.0000010 magnetization -0.0068571
augmentation part 200.2162678 magnetization -0.0047244
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.085091 electrons x Angstroem
Tr[quadrupol] -14338.770823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000212 eV
added-field ion interaction 6.565213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15121E-02 rms(broyden)= 0.15117E-02
rms(prec ) = 0.22142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2410
11.4375 11.0047 3.7507 2.6339 1.7731 1.7731 2.2424 1.8649 1.4840 0.8443
0.8443 0.9969 0.9969 0.9506 0.9506 0.6046 0.6046 0.7193 0.7193 0.0093
0.5715 0.5715 0.4976 0.4976 0.3954 0.3701 0.3475 0.1681 0.1665 0.1771
0.1878 0.3352 0.3108 0.3024 0.2220 0.2805 0.2705 0.2589 0.2425 0.2425
0.2451 0.2476 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.21732833
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403752.09643872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69450355
PAW double counting = 61460.16517511 -59838.43050561
entropy T*S EENTRO = -0.00095857
eigenvalues EBANDS = -2598.44354739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94281561 eV
energy without entropy = -416.94185703 energy(sigma->0) = -416.94249608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4129
total energy-change (2. order) :-0.1360118E-03 (-0.9871970E-07)
number of electron 674.0000010 magnetization -0.0061123
augmentation part 200.2163113 magnetization -0.0037902
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.085761 electrons x Angstroem
Tr[quadrupol] -14338.742826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000215 eV
added-field ion interaction 6.105141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62655E-03 rms(broyden)= 0.62564E-03
rms(prec ) = 0.84141E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2341
11.6849 10.7337 3.9933 2.6353 2.3781 1.6789 1.6789 1.8725 1.4827 0.8706
0.8706 1.0185 1.0185 1.0152 1.0152 0.0139 0.7173 0.7173 0.5850 0.5850
0.5991 0.5991 0.5099 0.5099 0.4973 0.3932 0.3932 0.1681 0.1666 0.1768
0.3433 0.3348 0.1876 0.3110 0.3025 0.2155 0.2216 0.2792 0.2721 0.2593
0.2535 0.2482 0.2461 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.75725341
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403752.10933489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69434077
PAW double counting = 61460.16004239 -59838.42513463
entropy T*S EENTRO = -0.00095660
eigenvalues EBANDS = -2597.97078974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94295162 eV
energy without entropy = -416.94199501 energy(sigma->0) = -416.94263275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4485
total energy-change (2. order) :-0.6749450E-04 (-0.1162619E-06)
number of electron 674.0000010 magnetization -0.0023964
augmentation part 200.2163257 magnetization -0.0003466
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.086204 electrons x Angstroem
Tr[quadrupol] -14338.715542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000217 eV
added-field ion interaction 5.622304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39845E-03 rms(broyden)= 0.39708E-03
rms(prec ) = 0.44654E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0997
12.0880 4.0952 4.0952 2.3534 1.7357 1.7357 1.1018 1.1018 1.4090 1.2618
1.2618 1.0180 0.6849 0.6849 0.0221 0.8139 0.6799 0.6519 0.6519 0.5435
0.5435 0.4550 0.4251 0.4251 0.3986 0.1665 0.1682 0.3388 0.1875 0.2081
0.3103 0.3052 0.2900 0.2775 0.2340 0.2638 0.2531 0.2489 0.2489 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.27441355
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403752.13562567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69434207
PAW double counting = 61460.14112911 -59838.40604881
entropy T*S EENTRO = -0.00095307
eigenvalues EBANDS = -2597.46190398
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94301911 eV
energy without entropy = -416.94206604 energy(sigma->0) = -416.94270142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3121
total energy-change (2. order) : 0.4486210E-06 (-0.3531590E-07)
number of electron 674.0000010 magnetization -0.0023964
augmentation part 200.2163257 magnetization -0.0003466
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.086480 electrons x Angstroem
Tr[quadrupol] -14338.701628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000219 eV
added-field ion interaction 5.382272 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.03438046
Ewald energy TEWEN = 353895.00099437
-Hartree energ DENC = -403752.14456939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69437781
PAW double counting = 61460.12275961 -59838.38752364
entropy T*S EENTRO = -0.00095306
eigenvalues EBANDS = -2597.21311815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94301866 eV
energy without entropy = -416.94206560 energy(sigma->0) = -416.94270098
--------------------------------------------------------------------------------------------------------
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 -73.9618 2 -73.9524 3 -73.9558 4 -73.9661 5 -73.9602
6 -73.9642 7 -73.9595 8 -73.9617 9 -73.9718 10 -73.9517
11 -73.9624 12 -73.9498 13 -73.9677 14 -73.9629 15 -73.9669
16 -73.9555 17 -74.4758 18 -74.4878 19 -74.4697 20 -74.4751
21 -74.4744 22 -74.4827 23 -74.4678 24 -74.4881 25 -74.4761
26 -74.4738 27 -74.4800 28 -74.4750 29 -74.4871 30 -74.4835
31 -74.4834 32 -74.4830 33 -74.4897 34 -74.4731 35 -74.5012
36 -74.4794 37 -74.4746 38 -74.4673 39 -74.4774 40 -74.4793
41 -74.4719 42 -74.4712 43 -74.4760 44 -74.4684 45 -74.4607
46 -74.4760 47 -74.5053 48 -74.4678 49 -73.9613 50 -73.9513
51 -73.9957 52 -73.9669 53 -74.0392 54 -73.9286 55 -73.9723
56 -73.9636 57 -73.9628 58 -73.9580 59 -73.9588 60 -73.9673
61 -73.9673 62 -73.9901 63 -73.9405 64 -73.9678 65 -40.4463
66 -40.0924 67 -39.6539 68 -40.1924 69 -76.7106 70 -76.4303
71 -76.6865 72 -75.8619 73 -94.9154
E-fermi : -0.3109 XC(G=0): -5.1221 alpha+bet : -5.3758
Fermi energy: -0.3109002691
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2553 1.00000
2 -20.9803 1.00000
3 -20.7952 1.00000
4 -20.4408 1.00000
5 -12.4626 1.00000
6 -9.9075 1.00000
7 -9.6310 1.00000
8 -8.6825 1.00000
9 -8.5452 1.00000
10 -8.0713 1.00000
11 -8.0668 1.00000
12 -8.0660 1.00000
13 -8.0648 1.00000
14 -8.0626 1.00000
15 -8.0589 1.00000
16 -7.4493 1.00000
17 -7.3869 1.00000
18 -7.1433 1.00000
19 -7.1368 1.00000
20 -7.1333 1.00000
21 -7.0943 1.00000
22 -7.0007 1.00000
23 -6.9940 1.00000
24 -6.9931 1.00000
25 -6.9885 1.00000
26 -6.9761 1.00000
27 -6.9742 1.00000
28 -6.9731 1.00000
29 -6.9706 1.00000
30 -6.9366 1.00000
31 -6.8481 1.00000
32 -6.5337 1.00000
33 -6.5313 1.00000
34 -6.5305 1.00000
35 -6.2743 1.00000
36 -6.2584 1.00000
37 -6.2323 1.00000
38 -6.2305 1.00000
39 -6.2267 1.00000
40 -6.2260 1.00000
41 -6.2233 1.00000
42 -6.2229 1.00000
43 -6.2193 1.00000
44 -6.2189 1.00000
45 -6.2182 1.00000
46 -6.2153 1.00000
47 -6.2141 1.00000
48 -6.2099 1.00000
49 -6.2096 1.00000
50 -6.2000 1.00000
51 -6.1326 1.00000
52 -6.1245 1.00000
53 -6.1208 1.00000
54 -6.0657 1.00000
55 -6.0647 1.00000
56 -6.0608 1.00000
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Fermi energy: -0.3109002691
spin component 2
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-6.727 0.000 0.000 -0.012 -0.000 -6.823 0.000 0.000
0.000 -6.608 -0.001 -0.000 -0.011 0.000 -6.708 -0.001
0.000 -0.001 -6.602 0.000 0.000 0.000 -0.001 -6.701
-0.012 -0.000 0.000 -6.611 0.000 -0.012 -0.000 0.000
-0.000 -0.011 0.000 0.000 -6.727 -0.000 -0.010 0.000
-6.823 0.000 0.000 -0.012 -0.000 -6.903 0.000 0.000
0.000 -6.708 -0.001 -0.000 -0.010 0.000 -6.791 -0.001
0.000 -0.001 -6.701 0.000 0.000 0.000 -0.001 -6.784
-0.012 -0.000 0.000 -6.710 0.000 -0.012 -0.000 0.000
-0.000 -0.010 0.000 0.000 -6.823 -0.000 -0.010 0.000
0.000 0.001 -0.036 -0.000 0.000 0.000 0.001 -0.036
0.000 0.001 -0.054 -0.000 0.000 0.000 0.001 -0.053
0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.005
0.001 -0.000 -0.000 -0.000 0.000 0.001 -0.000 -0.000
pseudopotential strength for first ion, spin component: 2
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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) -37.72002
E6 (eV) : -19.9453
E8 (eV) : -17.7747
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65233 1353.65233 1353.65233
Ewald 389362.53689388837.15525************ -348.07585 -219.54623 -38.26078
Hartree399595.71741399191.28592************ -239.80713 -174.48007 12.18768
E(xc) -2991.02812 -2991.34096 -3009.28423 -0.43553 -0.20545 -0.25572
Local ************************807191.09931 565.67135 391.52695 17.48809
n-local 307.35853 300.65501 239.04752 1.05391 2.04656 0.95798
augment 3336.29450 3338.61990 3449.79790 0.86348 -1.13208 -0.40609
Kinetic 9868.59454 9875.10887 10139.79062 20.79184 2.79611 8.65275
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69470 -39.62383 -26.78387 0.02505 0.01677 -0.01741
-------------------------------------------------------------------------------------
Total -68.17806 -66.73577 -2.78302 0.08712 1.02255 0.34651
in kB -35.32013 -34.57293 -1.44176 0.04513 0.52974 0.17951
external pressure = -23.78 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
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.630E+01 -.551E+02 -.261E+04 0.639E+01 0.552E+02 0.261E+04 -.884E-01 -.160E+00 0.101E+01 0.175E-02 0.205E-02 0.111E-01
-.380E+02 -.282E+02 -.261E+04 0.380E+02 0.283E+02 0.260E+04 -.351E-01 -.455E-01 0.976E+00 -.263E-03 -.146E-02 0.103E-01
-.976E+01 0.205E+02 -.212E+03 0.890E+01 -.201E+02 0.204E+03 0.121E+01 -.146E+01 0.762E+01 0.318E-04 0.301E-06 -.110E-02
-.477E+02 -.603E+01 -.237E+03 0.512E+02 0.512E+01 0.231E+03 -.299E+01 0.592E+00 0.610E+01 0.103E-03 -.688E-04 -.935E-03
-.269E+02 0.368E+02 -.318E+03 0.332E+02 -.406E+02 0.322E+03 -.629E+01 0.379E+01 -.349E+01 -.115E-03 -.288E-04 -.997E-03
0.240E+02 -.899E+02 -.337E+03 -.245E+02 0.977E+02 0.340E+03 0.389E+00 -.763E+01 -.343E+01 -.304E-04 -.169E-03 -.940E-03
-.612E+02 -.203E+03 -.166E+04 0.403E+02 0.228E+03 0.167E+04 0.203E+02 -.241E+02 -.712E+00 0.185E-03 -.418E-03 -.603E-02
0.168E+03 -.399E+01 -.181E+04 -.197E+03 -.156E+02 0.178E+04 0.286E+02 0.197E+02 0.268E+02 -.198E-03 -.607E-03 -.537E-02
-.183E+03 0.249E+03 -.169E+04 0.205E+03 -.279E+03 0.171E+04 -.221E+02 0.312E+02 -.241E+02 -.317E-04 0.162E-03 -.636E-02
0.259E+03 0.507E+02 -.169E+04 -.305E+03 -.555E+02 0.170E+04 0.473E+02 0.420E+01 -.116E+02 -.129E-04 -.359E-04 -.626E-02
-.177E+03 -.690E+02 -.177E+04 0.181E+03 0.772E+02 0.179E+04 -.374E+01 -.783E+01 -.179E+02 -.103E-03 -.832E-04 -.617E-02
-----------------------------------------------------------------------------------------------
-.625E+02 -.186E+02 0.186E+02 -.739E-12 0.171E-12 -.216E-10 0.625E+02 0.186E+02 -.200E+02 -.184E-03 -.104E-02 0.136E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00113 6.36588 0.02042 0.000833 -0.002515 -0.003744
9.61815 8.76677 0.01687 0.000396 -0.000590 0.003837
8.23184 6.36679 0.02121 0.000191 -0.001616 -0.010329
6.84393 8.76697 0.02844 0.002147 -0.001231 -0.003902
12.38596 3.96447 0.02117 0.003193 -0.000577 -0.001311
11.00300 1.56231 0.03122 0.001228 0.000087 -0.001121
9.61728 3.96456 0.02377 -0.000010 -0.001174 -0.008865
2.68765 1.56499 0.01955 0.000579 -0.000482 -0.008359
15.15957 8.76644 0.03339 0.003754 -0.000989 0.002319
13.77139 6.36762 0.01752 0.003876 -0.002048 -0.000855
12.38645 8.76620 0.02390 0.002708 0.000372 0.004961
5.45849 6.36649 0.01789 0.003608 -0.002121 -0.004490
8.23029 1.56268 0.02730 0.001559 0.002169 -0.002712
6.84630 3.96381 0.02170 0.000812 0.001311 -0.002759
5.45943 1.56314 0.02515 0.000844 -0.001595 -0.007488
4.07262 3.96407 0.01581 0.001743 0.001436 -0.007864
12.38675 7.16068 2.31772 0.001875 -0.002429 -0.006908
11.00213 4.75695 2.31853 -0.000826 -0.002587 -0.007492
9.61707 7.16402 2.31529 -0.003644 -0.001862 -0.006931
13.77272 4.75973 2.30695 0.002894 -0.002945 -0.003385
11.00232 9.56033 2.32387 0.000366 0.001561 -0.004353
4.07473 2.35989 2.31622 -0.008113 -0.000943 -0.019520
8.23358 9.56488 2.31510 -0.004954 -0.005523 -0.001760
12.39120 2.35587 2.32149 0.000182 0.002693 -0.002520
8.23092 4.76011 2.31439 -0.005554 0.002813 0.000983
6.84248 7.16069 2.31691 0.003052 -0.002394 0.003424
5.45771 4.75855 2.30809 0.001573 0.002445 -0.006716
15.15989 7.15826 2.31923 0.003803 0.000508 -0.001488
9.61862 2.35447 2.32248 0.001305 0.003652 -0.001116
13.77250 9.55986 2.32738 0.003735 -0.001839 -0.001928
6.84469 2.35812 2.32167 -0.001571 0.000552 -0.010972
16.54631 9.55283 2.33723 0.002019 -0.002360 -0.002596
5.45979 3.15054 4.57061 0.000894 -0.002369 -0.019873
4.06813 5.55108 4.55482 0.003686 0.003218 0.010312
2.68068 3.15055 4.56980 -0.009174 -0.000455 -0.007253
12.38240 5.54942 4.56793 -0.001594 -0.000825 -0.009483
6.84562 0.75515 4.58617 0.002191 0.002920 -0.006913
11.00080 7.95530 4.58069 0.001598 -0.001732 -0.008834
4.07130 0.75687 4.58074 -0.002408 -0.006847 -0.006267
13.77251 7.96023 4.57783 -0.000704 -0.001622 -0.000698
9.61896 5.55195 4.56880 -0.020336 0.003663 0.021770
8.23969 3.15006 4.57239 -0.007668 0.004672 0.003297
6.84349 5.55398 4.56173 0.000231 -0.000563 0.028867
11.00172 3.14567 4.58142 -0.012483 0.012870 0.006191
8.22965 7.96659 4.56669 0.001946 -0.038567 0.032242
1.29806 0.75207 4.58649 -0.004155 -0.003039 -0.010403
5.45813 7.94520 4.59787 -0.000680 -0.013789 0.015555
9.61761 0.75018 4.59155 -0.001648 0.000716 -0.005355
6.85019 3.93388 6.84795 -0.001228 -0.017851 -0.005233
5.45494 1.54226 6.88322 0.010110 0.007065 -0.021782
4.04989 3.93091 6.83412 0.015242 -0.021217 -0.028174
8.22930 1.54560 6.88996 -0.002522 0.004296 -0.010577
5.45158 6.33890 6.86482 0.000664 -0.019060 0.020001
15.15173 8.75166 6.89335 -0.000741 -0.000907 -0.014712
13.75114 6.35565 6.84100 -0.006881 -0.005400 -0.010816
12.38249 8.75300 6.88589 -0.005464 0.006687 -0.017823
2.67760 1.54200 6.88320 0.000297 -0.005951 -0.021779
12.37569 3.94698 6.87638 -0.011366 -0.002388 -0.019450
10.99645 1.54677 6.89267 -0.007501 0.008064 -0.026817
9.61751 3.94693 6.88453 -0.027184 0.009010 0.052761
9.61385 8.75302 6.87957 -0.010814 -0.023583 -0.019978
8.24047 6.35745 6.84544 -0.001483 -0.002683 -0.023154
6.84584 8.75325 6.88603 0.001827 -0.027023 -0.018610
10.99927 6.35195 6.87749 -0.021579 -0.011523 -0.015576
8.41169 3.46688 9.62302 0.347441 -1.050493 -0.344865
8.18435 5.28880 8.85742 0.507537 -0.320230 0.170891
5.52021 4.88246 9.61659 0.065496 -0.025793 0.221346
4.72530 6.20138 9.59675 -0.129260 0.169154 0.176917
7.71805 5.41205 9.74029 -0.636775 0.856182 0.323209
4.75188 5.31951 9.18858 -0.031207 0.129653 -0.138193
8.57886 3.26594 10.57577 -0.863274 0.624548 -0.064016
6.33310 4.45555 11.42300 0.597549 -0.596304 -0.149849
7.77195 4.61226 11.17731 0.237814 0.375716 0.069087
-----------------------------------------------------------------------------------
total drift: -0.000420 -0.000174 0.012241
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.6630374693 eV
energy without entropy= -454.6620844104 energy(sigma->0) = -454.66271978
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.214 7.203 7.791
3 0.375 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.792
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.215 7.202 7.791
16 0.375 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.273 7.198 7.835
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.835
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.199 7.837
24 0.366 0.273 7.196 7.835
25 0.365 0.273 7.198 7.836
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.834
30 0.366 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.197 7.835
33 0.366 0.274 7.197 7.837
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.195 7.836
36 0.366 0.273 7.198 7.837
37 0.365 0.272 7.197 7.835
38 0.365 0.272 7.198 7.834
39 0.365 0.272 7.197 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.272 7.198 7.836
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.198 7.837
44 0.365 0.273 7.199 7.837
45 0.365 0.272 7.201 7.838
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.191 7.830
48 0.365 0.273 7.198 7.836
49 0.375 0.216 7.216 7.807
50 0.375 0.214 7.204 7.792
51 0.368 0.213 7.211 7.791
52 0.375 0.215 7.202 7.792
53 0.360 0.216 7.202 7.779
54 0.374 0.212 7.207 7.793
55 0.376 0.214 7.209 7.799
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.202 7.792
58 0.375 0.214 7.203 7.792
59 0.375 0.214 7.202 7.791
60 0.377 0.218 7.205 7.801
61 0.376 0.215 7.202 7.792
62 0.380 0.222 7.212 7.815
63 0.374 0.212 7.205 7.791
64 0.375 0.215 7.202 7.792
65 1.162 0.653 0.362 2.177
66 1.114 0.662 0.327 2.103
67 1.155 0.651 0.351 2.157
68 1.180 0.632 0.355 2.167
69 0.149 0.639 0.000 0.788
70 0.147 0.640 0.000 0.787
71 0.152 0.627 0.000 0.780
72 0.154 0.625 0.000 0.779
73 0.525 0.664 0.096 1.285
--------------------------------------------------
tot 29.42 21.40 462.33 513.14
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): 5784.758
User time (sec): 4595.113
System time (sec): 1189.645
Elapsed time (sec): 5789.160
Maximum memory used (kb): 213768.
Average memory used (kb): N/A
Minor page faults: 390012
Major page faults: 8
Voluntary context switches: 3102