iterations/neb0_image03_iter59_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 2024.09.23 06:25:30
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- 2 2.77 3 2.77 10 2.77 11 2.77 5 2.77 7 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 1 2.77 15 2.77 3 2.77 8 2.77 4 2.78 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 4 2.77 12 2.77 14 2.77 26 2.79 25 2.80
19 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 3 2.77 8 2.77 2 2.78 26 2.79 23 2.79
32 2.81
5 0.911 0.413 0.001- 7 2.77 1 2.77 10 2.77 6 2.77 16 2.77 8 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 13 2.77 5 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 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 5 2.77 4 2.77 2 2.77 23 2.79 22 2.79
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 10 2.77 12 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.910 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 28 2.80
17 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- 4 2.77 9 2.77 3 2.77 16 2.77 10 2.77 14 2.78 27 2.79 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 2.79 29 2.80
30 2.80
14 0.411 0.413 0.001- 13 2.77 7 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.78 25 2.79
31 2.80
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 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.80
22 2.81
17 0.744 0.746 0.080- 19 2.77 21 2.77 40 2.77 30 2.77 36 2.77 28 2.77 20 2.77 38 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 24 2.77 25 2.77 17 2.77 29 2.77 19 2.78
44 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 41 2.76 45 2.76 21 2.77 17 2.77 38 2.77 23 2.77 18 2.78 25 2.78
26 2.78 1 2.79 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 18 2.77 27 2.77 24 2.77 17 2.77 28 2.77 36 2.77 22 2.77
35 2.78 5 2.79 16 2.80 10 2.80
21 0.495 0.996 0.080- 19 2.77 37 2.77 30 2.77 17 2.77 31 2.77 23 2.77 39 2.77 38 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.75 23 2.77 35 2.77 27 2.77 31 2.77 24 2.77 21 2.77 20 2.77
39 2.78 15 2.79 8 2.79 16 2.81
23 0.244 0.996 0.080- 45 2.74 24 2.77 22 2.77 21 2.77 19 2.77 39 2.78 32 2.78 26 2.78
46 2.78 8 2.79 4 2.79 2 2.80
24 0.995 0.245 0.080- 35 2.75 44 2.75 23 2.77 20 2.77 22 2.77 18 2.77 29 2.77 32 2.77
46 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.74 41 2.76 42 2.77 18 2.77 31 2.77 29 2.78 26 2.78 27 2.78
19 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.74 45 2.76 32 2.77 28 2.77 27 2.78 25 2.78 19 2.78 23 2.78
47 2.78 4 2.79 3 2.79 12 2.80
27 0.244 0.496 0.079- 43 2.75 34 2.76 22 2.77 20 2.77 28 2.77 31 2.78 26 2.78 33 2.78
25 2.78 14 2.78 16 2.79 12 2.79
28 0.994 0.746 0.080- 34 2.75 32 2.77 30 2.77 17 2.77 26 2.77 20 2.77 40 2.77 27 2.77
47 2.78 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.74 44 2.76 32 2.77 30 2.77 24 2.77 31 2.77 18 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 21 2.77 31 2.77 17 2.77 28 2.77 29 2.77 32 2.77
48 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.245 0.080- 42 2.75 33 2.75 30 2.77 21 2.77 22 2.77 29 2.77 25 2.77 27 2.78
37 2.78 13 2.79 15 2.80 14 2.80
32 0.995 0.995 0.080- 47 2.76 48 2.76 46 2.76 26 2.77 28 2.77 29 2.77 30 2.77 24 2.77
23 2.78 9 2.80 4 2.81 6 2.81
33 0.328 0.328 0.157- 22 2.75 31 2.75 49 2.75 39 2.76 37 2.77 35 2.78 27 2.78 34 2.78
51 2.78 43 2.79 42 2.79 50 2.83
34 0.077 0.578 0.156- 20 2.75 28 2.75 27 2.76 36 2.77 35 2.77 40 2.78 33 2.78 47 2.78
43 2.78 53 2.78 51 2.79 55 2.81
35 0.077 0.328 0.157- 24 2.75 44 2.75 51 2.75 46 2.76 22 2.77 39 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 41 2.76 18 2.76 34 2.77 17 2.77 35 2.77 55 2.77 20 2.77 44 2.77
38 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.078 0.158- 40 2.76 38 2.77 21 2.77 30 2.77 33 2.77 39 2.77 42 2.77 31 2.78
48 2.78 52 2.79 50 2.80 56 2.80
38 0.578 0.829 0.158- 41 2.77 37 2.77 40 2.77 21 2.77 45 2.77 17 2.77 36 2.77 19 2.77
39 2.77 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.75 33 2.76 35 2.77 37 2.77 46 2.77 21 2.77 38 2.77 23 2.78
22 2.78 50 2.80 61 2.80 57 2.81
40 0.827 0.829 0.158- 30 2.76 48 2.76 37 2.76 17 2.77 38 2.77 28 2.77 55 2.77 47 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 62 2.74 18 2.75 19 2.76 36 2.76 25 2.76 38 2.77 43 2.78 42 2.78
60 2.79 44 2.79 45 2.80 64 2.82
42 0.579 0.328 0.157- 29 2.74 31 2.75 49 2.76 48 2.76 25 2.77 44 2.77 37 2.77 41 2.78
60 2.79 33 2.79 43 2.79 52 2.82
43 0.328 0.579 0.156- 25 2.74 26 2.74 27 2.75 47 2.77 62 2.78 41 2.78 34 2.78 49 2.78
33 2.79 42 2.79 53 2.79 45 2.79
44 0.830 0.327 0.157- 35 2.75 24 2.75 46 2.75 29 2.76 60 2.76 48 2.77 42 2.77 36 2.77
18 2.78 41 2.79 58 2.80 59 2.82
45 0.327 0.831 0.157- 62 2.73 23 2.74 46 2.75 39 2.75 19 2.76 26 2.76 38 2.77 47 2.77
43 2.79 41 2.80 61 2.82 63 2.82
46 0.078 0.079 0.158- 45 2.75 44 2.75 35 2.76 32 2.76 48 2.77 47 2.77 39 2.77 24 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.078 0.829 0.158- 53 2.75 32 2.76 48 2.76 46 2.77 43 2.77 45 2.77 40 2.77 28 2.78
26 2.78 34 2.78 63 2.81 54 2.81
48 0.829 0.078 0.158- 32 2.76 40 2.76 47 2.76 42 2.76 44 2.77 46 2.77 30 2.77 37 2.78
29 2.78 52 2.79 59 2.80 54 2.80
49 0.412 0.410 0.234- 33 2.75 42 2.76 50 2.77 52 2.77 43 2.78 53 2.78 51 2.79 60 2.79
62 2.83
50 0.412 0.161 0.237- 61 2.75 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80
33 2.83
51 0.160 0.410 0.235- 58 2.75 35 2.75 57 2.76 50 2.78 33 2.78 55 2.79 49 2.79 34 2.79
53 2.80
52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.78 48 2.79 37 2.79
42 2.82
53 0.161 0.662 0.235- 47 2.75 54 2.77 63 2.78 34 2.78 49 2.78 55 2.79 43 2.79 51 2.80
62 2.80
54 0.911 0.911 0.237- 52 2.76 53 2.77 56 2.77 59 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 54 2.77 40 2.77 51 2.79 53 2.79
34 2.81
56 0.661 0.912 0.237- 55 2.76 50 2.76 64 2.76 61 2.77 52 2.77 54 2.77 38 2.80 37 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.75 51 2.76 61 2.76 59 2.77 58 2.77 50 2.78 46 2.79 39 2.81
35 2.82
58 0.911 0.411 0.237- 60 2.75 51 2.75 55 2.77 59 2.77 57 2.77 64 2.77 44 2.80 35 2.81
36 2.81
59 0.912 0.161 0.237- 63 2.76 60 2.76 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81
44 2.82
60 0.663 0.411 0.235- 66 2.72 58 2.75 59 2.76 44 2.76 64 2.77 52 2.78 42 2.79 41 2.79
49 2.79 62 2.81
61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80
45 2.82
62 0.411 0.666 0.233- 66 2.12 45 2.73 61 2.74 41 2.74 63 2.75 64 2.75 43 2.78 53 2.80
60 2.81 49 2.83
63 0.161 0.912 0.237- 57 2.75 62 2.75 59 2.76 61 2.77 53 2.78 54 2.78 46 2.80 47 2.81
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.75 56 2.76 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81
41 2.82
65 0.535 0.427 0.326- 69 0.99 66 1.58
66 0.468 0.569 0.299- 69 1.02 65 1.58 62 2.12 60 2.72
67 0.248 0.505 0.330- 70 0.99 68 1.56
68 0.106 0.644 0.329- 70 0.97 67 1.56
69 0.444 0.512 0.321- 65 0.99 66 1.02
70 0.151 0.548 0.318- 68 0.97 67 0.99
71 0.595 0.335 0.378-
72 0.346 0.455 0.403-
73 0.474 0.460 0.397-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660622150 0.662966590 0.000732610
0.411059260 0.912809690 0.000647610
0.410895790 0.663007570 0.000767510
0.160606990 0.912906360 0.000979490
0.910544020 0.412956410 0.000810680
0.910961150 0.162629110 0.001223170
0.660878780 0.412842110 0.000896560
0.160842290 0.162979700 0.000877670
0.910656630 0.912930510 0.001107070
0.910393550 0.663120930 0.000590470
0.660643300 0.912891460 0.000792530
0.160707990 0.662984240 0.000554540
0.660836520 0.162641030 0.001017830
0.411088270 0.412635440 0.000749650
0.410971670 0.162671090 0.000892460
0.160791910 0.412719160 0.000537330
0.744245980 0.745861530 0.079855050
0.744734990 0.495502720 0.079815030
0.494545260 0.746045080 0.079704300
0.994115400 0.495754410 0.079417160
0.494602610 0.995595480 0.080041800
0.244603530 0.245676620 0.079787130
0.244382000 0.996291050 0.079631500
0.994724620 0.245482160 0.080017900
0.494632360 0.495536980 0.079481970
0.244104820 0.745907580 0.079533440
0.244197210 0.495501090 0.079131270
0.994175630 0.745746850 0.079694410
0.744857420 0.245167560 0.079978960
0.744296580 0.995574230 0.080159660
0.494629560 0.245338470 0.079868270
0.994589160 0.995282490 0.080444860
0.327954730 0.327719450 0.156963520
0.077308200 0.578334400 0.156424850
0.077438440 0.328063780 0.157355250
0.827664790 0.578162880 0.157402130
0.577851920 0.078279940 0.157943100
0.577917270 0.828670910 0.157844410
0.327663430 0.078979650 0.157833200
0.827468720 0.829346460 0.157612940
0.578626240 0.578862480 0.156846260
0.579366410 0.327631260 0.156829310
0.327895620 0.578939120 0.156169700
0.829709060 0.327048820 0.157497940
0.326599790 0.831426560 0.156795390
0.077928310 0.078639070 0.158032010
0.077860120 0.828828830 0.157779520
0.828538460 0.078078430 0.158134530
0.411687700 0.410428660 0.234139220
0.411506160 0.160774720 0.237125670
0.159954000 0.410315790 0.234941610
0.661862370 0.160849520 0.236662130
0.160903900 0.662003690 0.234696070
0.910986800 0.911450630 0.237383330
0.909327730 0.662293130 0.235473620
0.661030770 0.911695280 0.237244950
0.161031180 0.160988500 0.237136920
0.911163420 0.411397000 0.236943530
0.911504450 0.161091660 0.237459060
0.663287920 0.411181290 0.235121970
0.411073800 0.912810740 0.237013400
0.411192350 0.665988050 0.233418750
0.161187320 0.912468830 0.237133550
0.661383630 0.662174870 0.237052180
0.534651740 0.426794030 0.326187870
0.467825990 0.569330090 0.299061660
0.247666560 0.504590890 0.329643940
0.106330340 0.644000530 0.328590600
0.443932250 0.512307690 0.320762130
0.151118540 0.547758590 0.318321330
0.594502110 0.335490580 0.377620750
0.345531380 0.454943470 0.402911870
0.473792890 0.460223490 0.396531260
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 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)
0.66062215 0.66296659 0.00073261
0.41105926 0.91280969 0.00064761
0.41089579 0.66300757 0.00076751
0.16060699 0.91290636 0.00097949
0.91054402 0.41295641 0.00081068
0.91096115 0.16262911 0.00122317
0.66087878 0.41284211 0.00089656
0.16084229 0.16297970 0.00087767
0.91065663 0.91293051 0.00110707
0.91039355 0.66312093 0.00059047
0.66064330 0.91289146 0.00079253
0.16070799 0.66298424 0.00055454
0.66083652 0.16264103 0.00101783
0.41108827 0.41263544 0.00074965
0.41097167 0.16267109 0.00089246
0.16079191 0.41271916 0.00053733
0.74424598 0.74586153 0.07985505
0.74473499 0.49550272 0.07981503
0.49454526 0.74604508 0.07970430
0.99411540 0.49575441 0.07941716
0.49460261 0.99559548 0.08004180
0.24460353 0.24567662 0.07978713
0.24438200 0.99629105 0.07963150
0.99472462 0.24548216 0.08001790
0.49463236 0.49553698 0.07948197
0.24410482 0.74590758 0.07953344
0.24419721 0.49550109 0.07913127
0.99417563 0.74574685 0.07969441
0.74485742 0.24516756 0.07997896
0.74429658 0.99557423 0.08015966
0.49462956 0.24533847 0.07986827
0.99458916 0.99528249 0.08044486
0.32795473 0.32771945 0.15696352
0.07730820 0.57833440 0.15642485
0.07743844 0.32806378 0.15735525
0.82766479 0.57816288 0.15740213
0.57785192 0.07827994 0.15794310
0.57791727 0.82867091 0.15784441
0.32766343 0.07897965 0.15783320
0.82746872 0.82934646 0.15761294
0.57862624 0.57886248 0.15684626
0.57936641 0.32763126 0.15682931
0.32789562 0.57893912 0.15616970
0.82970906 0.32704882 0.15749794
0.32659979 0.83142656 0.15679539
0.07792831 0.07863907 0.15803201
0.07786012 0.82882883 0.15777952
0.82853846 0.07807843 0.15813453
0.41168770 0.41042866 0.23413922
0.41150616 0.16077472 0.23712567
0.15995400 0.41031579 0.23494161
0.66186237 0.16084952 0.23666213
0.16090390 0.66200369 0.23469607
0.91098680 0.91145063 0.23738333
0.90932773 0.66229313 0.23547362
0.66103077 0.91169528 0.23724495
0.16103118 0.16098850 0.23713692
0.91116342 0.41139700 0.23694353
0.91150445 0.16109166 0.23745906
0.66328792 0.41118129 0.23512197
0.41107380 0.91281074 0.23701340
0.41119235 0.66598805 0.23341875
0.16118732 0.91246883 0.23713355
0.66138363 0.66217487 0.23705218
0.53465174 0.42679403 0.32618787
0.46782599 0.56933009 0.29906166
0.24766656 0.50459089 0.32964394
0.10633034 0.64400053 0.32859060
0.44393225 0.51230769 0.32076213
0.15111854 0.54775859 0.31832133
0.59450211 0.33549058 0.37762075
0.34553138 0.45494347 0.40291187
0.47379289 0.46022349 0.39653126
position of ions in cartesian coordinates (Angst):
10.99937275 6.36549787 0.02128409
9.61748672 8.76437550 0.01881463
8.23090897 6.36589134 0.02229802
6.84128356 8.76530368 0.02845655
12.38431256 3.96501602 0.02355221
11.00126056 1.56148933 0.03553604
9.61566563 3.96391856 0.02604723
2.68671193 1.56485553 0.02549843
15.15714210 8.76553556 0.03216305
13.76941864 6.36697977 0.01715458
12.38505307 8.76516062 0.02302491
5.45697275 6.36566734 0.01611072
8.22822011 1.56160378 0.02957042
6.84511778 3.96193421 0.02177914
5.45816036 1.56189240 0.02592812
4.07057139 3.96273805 0.01561073
12.38602561 7.16141666 2.31998180
11.00359586 4.75758742 2.31881912
9.61863642 7.16317902 2.31560215
13.76984653 4.76000403 2.30726004
11.00264223 9.55924628 2.32540734
4.07379053 2.35887302 2.31800856
8.23232744 9.56592482 2.31348713
12.38922938 2.35700590 2.32471298
8.23092316 4.75791637 2.30914292
6.84126631 7.16185881 2.31063825
5.45417497 4.75757177 2.29895424
15.15633470 7.16031556 2.31531482
9.61723298 2.35398526 2.32358168
13.77085628 9.55904225 2.32883145
6.84392937 2.35562626 2.32036587
16.54420762 9.55624110 2.33711720
5.45269713 3.14661024 4.56016882
4.06307560 5.55289882 4.54451916
2.67715708 3.14991634 4.57154953
12.38125258 5.55125196 4.57291150
6.84052680 0.75160770 4.58862799
11.00100558 7.95651394 4.58576080
4.07059106 0.75832599 4.58543513
13.77150220 7.96300026 4.57903604
9.62406551 5.55796920 4.55676214
8.23958418 3.14576348 4.55626970
6.84466528 5.55870506 4.53710644
11.01187915 3.14017116 4.57569501
8.22994985 7.98297241 4.55528424
1.29991500 0.75505590 4.59121104
5.45779784 7.95803021 4.58387559
9.61874611 0.74967289 4.59418949
6.83953043 3.94074574 6.80230904
5.45357377 1.54368433 6.88907262
4.04795861 3.93966201 6.82562041
8.22966246 1.54440253 6.87560566
5.45370915 6.35625255 6.81848688
15.15259903 8.75132644 6.89655826
13.75301313 6.35903162 6.84107658
12.38271795 8.75367545 6.89253799
2.67776802 1.54573695 6.88939946
12.38253528 3.95004329 6.88378101
10.99876130 1.54672744 6.89875840
9.63316885 3.94797214 6.83086030
9.61765374 8.76438558 6.88581090
8.25071904 6.39450853 6.78137765
6.84529219 8.76110272 6.88930155
11.00342635 6.35789614 6.88693756
8.29354093 4.09787843 9.47654433
8.34279200 5.46644361 8.68846251
5.54302814 4.84484782 9.57695150
4.74885800 6.18339456 9.54634943
7.76178373 4.91894095 9.31891350
4.71190794 5.25932406 9.24800237
8.45095990 3.22122503 10.97079354
6.35282758 4.36815631 11.70556157
7.80411952 4.41885261 11.52018947
--------------------------------------------------------------------------------------------------------
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 4612 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4226358E+04 (-0.2538751E+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 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14388.741978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006180 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847231
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -404022.81216957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.96643106
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00412101
eigenvalues EBANDS = 2468.82327920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.35810235 eV
energy without entropy = 4226.35398134 energy(sigma->0) = 4226.35672868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4330924E+04 (-0.3930282E+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 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14388.741978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006180 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847231
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -404022.81216957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.96643106
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00273012
eigenvalues EBANDS = -1862.09923252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.56580026 eV
energy without entropy = -104.56853038 energy(sigma->0) = -104.56671030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3222751E+03 (-0.3014060E+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 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14388.741978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006180 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847231
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -404022.81216957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.96643106
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01067360
eigenvalues EBANDS = -2184.38223286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.84085713 eV
energy without entropy = -426.85153072 energy(sigma->0) = -426.84441499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10816
total energy-change (2. order) :-0.8466023E+01 (-0.8363874E+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 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14388.741978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006180 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847231
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -404022.81216957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.96643106
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01123980
eigenvalues EBANDS = -2192.84882179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.30687985 eV
energy without entropy = -435.31811965 energy(sigma->0) = -435.31062645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11080
total energy-change (2. order) :-0.2923784E+00 (-0.2916215E+00)
number of electron 674.0000010 magnetization 69.8694279
augmentation part 188.2939366 magnetization 53.6497114
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14388.741978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99533E+01 rms(broyden)= 0.99529E+01
rms(prec ) = 0.10030E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847231
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -404022.81216957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.96643106
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01124328
eigenvalues EBANDS = -2193.14120368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.59925826 eV
energy without entropy = -435.61050154 energy(sigma->0) = -435.60300602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9701
total energy-change (2. order) : 0.4638560E+02 (-0.1113404E+02)
number of electron 674.0000011 magnetization 67.2541588
augmentation part 199.4512504 magnetization 50.6558898
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.902275 electrons x Angstroem
Tr[quadrupol] -14375.131745
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023817 eV
added-field ion interaction 7.644501 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73743E+01 rms(broyden)= 0.73738E+01
rms(prec ) = 0.79572E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8847
0.8847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.27297622
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403174.18403724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.63452220
PAW double counting = 52068.70954265 -50360.81770474
entropy T*S EENTRO = 0.00445163
eigenvalues EBANDS = -2917.69945330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.21365795 eV
energy without entropy = -389.21810958 energy(sigma->0) = -389.21514182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11409
total energy-change (2. order) :-0.4350213E+03 (-0.4713596E+02)
number of electron 674.0000009 magnetization 65.7841899
augmentation part 181.3222070 magnetization 45.6013099
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -6.637715 electrons x Angstroem
Tr[quadrupol] -14392.588986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.288979 eV
added-field ion interaction -115.651480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15561E+02 rms(broyden)= 0.15561E+02
rms(prec ) = 0.20860E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5828
1.0343 0.1313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1236.71183402
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403960.93036102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.63059361
PAW double counting = 55796.59289920 -54120.09870499
entropy T*S EENTRO = 0.00020209
eigenvalues EBANDS = -2403.00741799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -824.23491045 eV
energy without entropy = -824.23511254 energy(sigma->0) = -824.23497781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9943
total energy-change (2. order) : 0.3286596E+03 (-0.1060832E+02)
number of electron 674.0000010 magnetization 62.8649769
augmentation part 195.3500029 magnetization 51.1577887
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.444403 electrons x Angstroem
Tr[quadrupol] -14391.737991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.061036 eV
added-field ion interaction 38.095117 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91437E+01 rms(broyden)= 0.91434E+01
rms(prec ) = 0.10209E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6129
1.3624 0.3146 0.1617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.68637347
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403786.88417560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.27993585
PAW double counting = 57755.69381652 -56103.38313796
entropy T*S EENTRO = -0.00779810
eigenvalues EBANDS = -2378.82632960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.57527079 eV
energy without entropy = -495.56747269 energy(sigma->0) = -495.57267143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10183
total energy-change (2. order) : 0.5612051E+02 (-0.6639990E+01)
number of electron 674.0000010 magnetization 60.1915090
augmentation part 198.8305330 magnetization 48.9759252
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.214394 electrons x Angstroem
Tr[quadrupol] -14371.920323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.043145 eV
added-field ion interaction -39.275401 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66792E+01 rms(broyden)= 0.66789E+01
rms(prec ) = 0.92795E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7094
1.6900 0.6699 0.3595 0.1183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.33374665
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403176.69129987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.07160136
PAW double counting = 60571.65712372 -58949.87202308
entropy T*S EENTRO = -0.01414408
eigenvalues EBANDS = -2829.80580525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -439.45475593 eV
energy without entropy = -439.44061185 energy(sigma->0) = -439.45004123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10337
total energy-change (2. order) : 0.6779065E+02 (-0.3853372E+01)
number of electron 674.0000011 magnetization 57.9307245
augmentation part 199.7484195 magnetization 42.3762356
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.903725 electrons x Angstroem
Tr[quadrupol] -14401.801486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.106027 eV
added-field ion interaction -61.569462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24173E+01 rms(broyden)= 0.24172E+01
rms(prec ) = 0.31120E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7172
1.7863 0.6727 0.6727 0.3346 0.1199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.97680361
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403868.41257187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.39195764
PAW double counting = 60967.20527869 -59339.55132856
entropy T*S EENTRO = -0.02402648
eigenvalues EBANDS = -2057.11626077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.66410312 eV
energy without entropy = -371.64007664 energy(sigma->0) = -371.65609429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10360
total energy-change (2. order) :-0.3772248E+01 (-0.1448945E+01)
number of electron 674.0000011 magnetization 56.3579801
augmentation part 201.2169365 magnetization 39.2071786
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.354606 electrons x Angstroem
Tr[quadrupol] -14399.680523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003679 eV
added-field ion interaction -14.642560 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33730E+01 rms(broyden)= 0.33724E+01
rms(prec ) = 0.41938E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7137
2.1252 0.7145 0.5105 0.5105 0.3014 0.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.00605390
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403757.17576609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76257531
PAW double counting = 61608.02839190 -59985.57047628
entropy T*S EENTRO = 0.00469142
eigenvalues EBANDS = -2212.35786639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.43635159 eV
energy without entropy = -375.44104301 energy(sigma->0) = -375.43791540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10012
total energy-change (2. order) : 0.3129955E+01 (-0.3937189E+00)
number of electron 674.0000011 magnetization 55.1694207
augmentation part 200.9939387 magnetization 38.3312578
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.034210 electrons x Angstroem
Tr[quadrupol] -14397.212289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction 1.514699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18864E+01 rms(broyden)= 0.18864E+01
rms(prec ) = 0.23061E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6760
2.1270 0.5600 0.5600 0.1201 0.6068 0.3023 0.4557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.16695719
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403709.37375046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.37090550
PAW double counting = 62261.98050093 -60645.89263819
entropy T*S EENTRO = 0.00539411
eigenvalues EBANDS = -2265.42981043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.30639672 eV
energy without entropy = -372.31179083 energy(sigma->0) = -372.30819475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10112
total energy-change (2. order) :-0.2255654E+01 (-0.2150093E+00)
number of electron 674.0000011 magnetization 53.8769334
augmentation part 200.9379743 magnetization 38.5259247
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.089954 electrons x Angstroem
Tr[quadrupol] -14392.750949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000237 eV
added-field ion interaction 3.446042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14939E+01 rms(broyden)= 0.14938E+01
rms(prec ) = 0.15896E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6683
2.0621 0.6690 0.6690 0.6230 0.6230 0.1201 0.2900 0.2900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.09809793
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403625.37367257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.87016561
PAW double counting = 62321.65232392 -60706.01155042
entropy T*S EENTRO = -0.00806616
eigenvalues EBANDS = -2350.65539373
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.56205079 eV
energy without entropy = -374.55398463 energy(sigma->0) = -374.55936207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10180
total energy-change (2. order) :-0.3436579E+01 (-0.1077938E+00)
number of electron 674.0000011 magnetization 52.7727251
augmentation part 200.8897428 magnetization 36.4938020
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.167553 electrons x Angstroem
Tr[quadrupol] -14389.661318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000821 eV
added-field ion interaction 5.418929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11732E+01 rms(broyden)= 0.11732E+01
rms(prec ) = 0.12915E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6578
2.0265 0.8797 0.8797 0.5168 0.5168 0.4582 0.1201 0.3145 0.2081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.07040044
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403568.58904429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.01164711
PAW double counting = 62184.30193831 -60566.40277539
entropy T*S EENTRO = -0.00213268
eigenvalues EBANDS = -2412.25470814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.99863003 eV
energy without entropy = -377.99649735 energy(sigma->0) = -377.99791914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10255
total energy-change (2. order) :-0.2780737E+01 (-0.7584869E-01)
number of electron 674.0000011 magnetization 49.0742029
augmentation part 200.7510395 magnetization 33.3121018
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.253940 electrons x Angstroem
Tr[quadrupol] -14389.416930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001887 eV
added-field ion interaction 5.939815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97383E+00 rms(broyden)= 0.97382E+00
rms(prec ) = 0.10382E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7393
2.1043 1.2924 1.2924 0.5398 0.5398 0.6564 0.1201 0.3460 0.3016 0.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.59022058
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403568.59150052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.99771244
PAW double counting = 62120.44734957 -60500.78748936
entropy T*S EENTRO = -0.00339234
eigenvalues EBANDS = -2415.29831229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.77936730 eV
energy without entropy = -380.77597496 energy(sigma->0) = -380.77823652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11836
total energy-change (2. order) :-0.8607327E+01 (-0.2403188E+00)
number of electron 674.0000011 magnetization 46.7070713
augmentation part 200.5156631 magnetization 32.0196928
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.435376 electrons x Angstroem
Tr[quadrupol] -14387.302238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005545 eV
added-field ion interaction 21.874752 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11418E+01 rms(broyden)= 0.11417E+01
rms(prec ) = 0.12814E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7338
2.2271 1.3175 1.3175 0.7638 0.5637 0.5637 0.4228 0.1201 0.2928 0.2814
0.2012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.52149935
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403530.84062498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.24706885
PAW double counting = 62243.27981180 -60623.06215261
entropy T*S EENTRO = -0.00590242
eigenvalues EBANDS = -2472.39243855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.38669393 eV
energy without entropy = -389.38079151 energy(sigma->0) = -389.38472645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10996
total energy-change (2. order) :-0.1934972E+01 (-0.1034877E+00)
number of electron 674.0000011 magnetization 45.2370587
augmentation part 200.4429559 magnetization 30.8217385
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.521873 electrons x Angstroem
Tr[quadrupol] -14386.339321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007968 eV
added-field ion interaction 30.891922 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93450E+00 rms(broyden)= 0.93448E+00
rms(prec ) = 0.10877E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7245
2.1180 1.4169 1.1043 1.1043 0.5808 0.5808 0.5913 0.1201 0.3162 0.3162
0.2504 0.1945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.53624629
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403512.54771779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.25549155
PAW double counting = 62289.18465099 -60668.88030915
entropy T*S EENTRO = -0.01176254
eigenvalues EBANDS = -2500.72430953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.32166556 eV
energy without entropy = -391.30990302 energy(sigma->0) = -391.31774471
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10380
total energy-change (2. order) :-0.2157752E+01 (-0.4103597E-01)
number of electron 674.0000011 magnetization 43.6724220
augmentation part 200.3544000 magnetization 29.8660244
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.543336 electrons x Angstroem
Tr[quadrupol] -14386.551777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008637 eV
added-field ion interaction 33.783495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76946E+00 rms(broyden)= 0.76945E+00
rms(prec ) = 0.86296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7276
1.9988 1.9988 1.0039 1.0039 0.5789 0.5789 0.6373 0.4731 0.1201 0.3385
0.3061 0.2219 0.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.42715116
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403519.25491190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.64763373
PAW double counting = 62195.80281214 -60574.57919365
entropy T*S EENTRO = -0.01045170
eigenvalues EBANDS = -2498.37850146
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.47941706 eV
energy without entropy = -393.46896536 energy(sigma->0) = -393.47593316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10863
total energy-change (2. order) :-0.2310395E+01 (-0.3657967E-01)
number of electron 674.0000011 magnetization 40.0342153
augmentation part 200.3392837 magnetization 26.8654708
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.547850 electrons x Angstroem
Tr[quadrupol] -14386.486843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008781 eV
added-field ion interaction 35.698772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72998E+00 rms(broyden)= 0.72997E+00
rms(prec ) = 0.81184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7712
2.2738 2.2738 1.1122 1.1122 0.5602 0.5602 0.7573 0.7084 0.1201 0.3345
0.3031 0.2586 0.2267 0.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.34228415
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403517.24598549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.98111594
PAW double counting = 62104.11192932 -60482.19384895
entropy T*S EENTRO = -0.01337377
eigenvalues EBANDS = -2503.63797806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.78981224 eV
energy without entropy = -395.77643848 energy(sigma->0) = -395.78535432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12107
total energy-change (2. order) :-0.3510630E+01 (-0.1030428E+00)
number of electron 674.0000011 magnetization 35.5611539
augmentation part 200.3533796 magnetization 23.6437167
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.564299 electrons x Angstroem
Tr[quadrupol] -14386.235939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009316 eV
added-field ion interaction 35.086927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67617E+00 rms(broyden)= 0.67616E+00
rms(prec ) = 0.74888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8200
2.5953 2.5953 1.2956 1.2956 0.7488 0.7488 0.5629 0.5629 0.4795 0.1201
0.3144 0.3144 0.2602 0.1967 0.2088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.72990397
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403514.22516306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.58105040
PAW double counting = 61998.61027869 -60376.07847773
entropy T*S EENTRO = -0.01303770
eigenvalues EBANDS = -2507.77104139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.30044220 eV
energy without entropy = -399.28740449 energy(sigma->0) = -399.29609630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12558
total energy-change (2. order) :-0.3893618E+01 (-0.1231646E+00)
number of electron 674.0000011 magnetization 28.0893975
augmentation part 200.2815122 magnetization 17.5730742
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.534320 electrons x Angstroem
Tr[quadrupol] -14386.380108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008352 eV
added-field ion interaction 28.440281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56213E+00 rms(broyden)= 0.56212E+00
rms(prec ) = 0.61116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9362
4.7166 2.2046 1.4783 1.4783 0.8202 0.8202 0.5672 0.5672 0.6026 0.1201
0.3248 0.3248 0.3099 0.2423 0.1959 0.2060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.08422127
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403523.21147426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.76368459
PAW double counting = 61904.72506917 -60281.48982224
entropy T*S EENTRO = -0.01319906
eigenvalues EBANDS = -2493.91858479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.19406069 eV
energy without entropy = -403.18086163 energy(sigma->0) = -403.18966100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13536
total energy-change (2. order) :-0.5721016E+01 (-0.2588616E+00)
number of electron 674.0000011 magnetization 24.8020484
augmentation part 200.0283310 magnetization 17.0931260
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.399944 electrons x Angstroem
Tr[quadrupol] -14387.964462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004680 eV
added-field ion interaction 16.514681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49582E+00 rms(broyden)= 0.49579E+00
rms(prec ) = 0.50903E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9451
5.4084 2.2051 1.5313 1.5313 0.8232 0.8232 0.5672 0.5672 0.5574 0.1201
0.3931 0.3361 0.3061 0.2476 0.2476 0.1972 0.2048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.16229392
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403564.09076183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.41676106
PAW double counting = 61769.96009218 -60145.67239727
entropy T*S EENTRO = -0.02166805
eigenvalues EBANDS = -2443.53544147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.91507684 eV
energy without entropy = -408.89340878 energy(sigma->0) = -408.90785415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11705
total energy-change (2. order) :-0.2290036E+01 (-0.4959595E-01)
number of electron 674.0000011 magnetization 23.2921002
augmentation part 199.9538092 magnetization 17.0679234
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.296457 electrons x Angstroem
Tr[quadrupol] -14389.082290
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002571 eV
added-field ion interaction 11.356923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49381E+00 rms(broyden)= 0.49380E+00
rms(prec ) = 0.50189E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9082
5.5485 2.2201 1.5469 1.5469 0.8165 0.8165 0.5672 0.5672 0.5283 0.4168
0.3379 0.3053 0.1201 0.2433 0.2433 0.1998 0.2019 0.1204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.00664414
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403582.75014591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.48555421
PAW double counting = 61718.28065622 -60093.87989356
entropy T*S EENTRO = -0.02796731
eigenvalues EBANDS = -2420.18600480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.20511239 eV
energy without entropy = -411.17714508 energy(sigma->0) = -411.19578995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10705
total energy-change (2. order) :-0.8101359E+00 (-0.1138467E-01)
number of electron 674.0000011 magnetization 23.7238386
augmentation part 199.9407705 magnetization 18.2585179
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.228687 electrons x Angstroem
Tr[quadrupol] -14389.613096
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001530 eV
added-field ion interaction 8.078400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49186E+00 rms(broyden)= 0.49186E+00
rms(prec ) = 0.49627E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8798
5.4375 2.2002 1.5319 1.5319 0.8281 0.8281 0.5668 0.5668 0.3367 0.5101
0.5101 0.1201 0.3312 0.3025 0.2809 0.2517 0.2052 0.1979 0.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.72916235
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403590.43318797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.77498719
PAW double counting = 61692.79858770 -60068.41020492
entropy T*S EENTRO = -0.02900328
eigenvalues EBANDS = -2409.31163397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.01524828 eV
energy without entropy = -411.98624500 energy(sigma->0) = -412.00558052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10408
total energy-change (2. order) : 0.1286574E+00 (-0.1303082E-02)
number of electron 674.0000011 magnetization 25.7118631
augmentation part 199.9473074 magnetization 20.0074567
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.247511 electrons x Angstroem
Tr[quadrupol] -14389.437458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001792 eV
added-field ion interaction 8.743374 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48689E+00 rms(broyden)= 0.48689E+00
rms(prec ) = 0.49161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8981
5.2866 2.1944 1.2474 1.5183 1.5183 0.8392 0.8392 0.5661 0.5661 0.5949
0.5949 0.1201 0.3179 0.3179 0.3083 0.3083 0.2429 0.2068 0.1961 0.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.39387460
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403588.01250798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.88011735
PAW double counting = 61700.95942204 -60076.59153982
entropy T*S EENTRO = -0.02924822
eigenvalues EBANDS = -2412.35275342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.88659084 eV
energy without entropy = -411.85734262 energy(sigma->0) = -411.87684143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11289
total energy-change (2. order) : 0.5455647E+00 (-0.7549896E-02)
number of electron 674.0000011 magnetization 28.7269818
augmentation part 199.9931006 magnetization 21.8556242
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.304068 electrons x Angstroem
Tr[quadrupol] -14388.664416
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002705 eV
added-field ion interaction 10.741281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46492E+00 rms(broyden)= 0.46491E+00
rms(prec ) = 0.47056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9834
5.5267 2.8487 2.2167 1.5423 1.5423 0.9075 0.9075 0.5656 0.5656 0.6674
0.6674 0.5180 0.1201 0.3290 0.3290 0.3117 0.2670 0.2432 0.2059 0.1963
0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.39086869
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403574.77422160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.36646612
PAW double counting = 61732.24980794 -60108.02827344
entropy T*S EENTRO = -0.02612071
eigenvalues EBANDS = -2427.38559772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.34102610 eV
energy without entropy = -411.31490539 energy(sigma->0) = -411.33231920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12188
total energy-change (2. order) : 0.1737874E+00 (-0.1048276E-01)
number of electron 674.0000011 magnetization 32.9896285
augmentation part 200.0279177 magnetization 24.5106684
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.344415 electrons x Angstroem
Tr[quadrupol] -14387.828509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003470 eV
added-field ion interaction 10.111321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47478E+00 rms(broyden)= 0.47477E+00
rms(prec ) = 0.48235E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0548
5.7032 4.5904 2.2331 1.5722 1.5722 0.9781 0.9781 0.5659 0.5659 0.6971
0.6971 0.5663 0.1201 0.3530 0.3530 0.3061 0.2874 0.2524 0.2380 0.2057
0.1962 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.76014290
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403561.93225798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.73494339
PAW double counting = 61755.71902954 -60131.57812607
entropy T*S EENTRO = -0.01115293
eigenvalues EBANDS = -2439.72586221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.16723873 eV
energy without entropy = -411.15608580 energy(sigma->0) = -411.16352109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13380
total energy-change (2. order) : 0.1692588E+00 (-0.1698367E-01)
number of electron 674.0000011 magnetization 33.0569086
augmentation part 200.0245090 magnetization 23.1934343
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.392364 electrons x Angstroem
Tr[quadrupol] -14386.969444
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004504 eV
added-field ion interaction 10.348330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62941E+00 rms(broyden)= 0.62940E+00
rms(prec ) = 0.64112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0004
5.7855 4.2357 2.2275 1.5735 1.5735 0.9792 0.9792 0.5659 0.5659 0.6959
0.6959 0.5705 0.1201 0.3509 0.3509 0.3059 0.2887 0.2518 0.2381 0.2057
0.1963 0.1741 0.0792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.99611865
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403550.64928082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.40178663
PAW double counting = 61779.94355251 -60155.78607557
entropy T*S EENTRO = -0.00814560
eigenvalues EBANDS = -2451.76198034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.99797990 eV
energy without entropy = -410.98983430 energy(sigma->0) = -410.99526470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10273
total energy-change (2. order) :-0.1035726E+00 (-0.4455703E-03)
number of electron 674.0000011 magnetization 26.2968235
augmentation part 200.0250039 magnetization 16.4234975
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.393957 electrons x Angstroem
Tr[quadrupol] -14386.943549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004541 eV
added-field ion interaction 10.390348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63172E+00 rms(broyden)= 0.63172E+00
rms(prec ) = 0.64327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9639
6.6577 2.2552 2.1751 1.6124 1.6124 0.9601 1.0066 1.0066 0.5659 0.5659
0.7032 0.7032 0.6173 0.1201 0.3871 0.3482 0.3029 0.3029 0.2589 0.2413
0.2058 0.1963 0.1739 0.1534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.03809983
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403550.36250877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.30393812
PAW double counting = 61780.39427425 -60156.22732598
entropy T*S EENTRO = -0.00823042
eigenvalues EBANDS = -2452.10584416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.10155252 eV
energy without entropy = -411.09332210 energy(sigma->0) = -411.09880905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15871
total energy-change (2. order) :-0.1314279E+01 (-0.4158568E-01)
number of electron 674.0000011 magnetization 19.1808178
augmentation part 200.0076460 magnetization 11.3997802
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.184271 electrons x Angstroem
Tr[quadrupol] -14389.625922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000993 eV
added-field ion interaction 4.860010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54406E+00 rms(broyden)= 0.54405E+00
rms(prec ) = 0.55786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1377
10.4642 2.2158 1.8944 1.8944 1.7358 1.7358 1.0697 1.0697 0.7302 0.7302
0.5661 0.5661 0.5552 0.5552 0.1201 0.3458 0.3458 0.3050 0.3050 0.2559
0.2415 0.2057 0.1963 0.1736 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.51130879
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403587.82539937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.74317197
PAW double counting = 61715.42283780 -60091.46594828
entropy T*S EENTRO = -0.01615407
eigenvalues EBANDS = -2408.65169303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.41583156 eV
energy without entropy = -412.39967749 energy(sigma->0) = -412.41044687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16557
total energy-change (2. order) :-0.8723398E+00 (-0.6022440E-01)
number of electron 674.0000011 magnetization 11.3172515
augmentation part 199.9647651 magnetization 6.6658864
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.069787 electrons x Angstroem
Tr[quadrupol] -14392.769112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000142 eV
added-field ion interaction -1.007708 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66235E+00 rms(broyden)= 0.66234E+00
rms(prec ) = 0.68424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2477
13.8213 1.9104 1.9104 2.2262 1.8379 1.8379 1.0647 1.0647 0.7303 0.7303
0.5659 0.5659 0.5498 0.5498 0.4213 0.1201 0.3682 0.3185 0.3133 0.2966
0.2578 0.2412 0.2057 0.1963 0.1738 0.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.64444218
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403626.91872330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.82746795
PAW double counting = 61617.34695833 -59993.61794813
entropy T*S EENTRO = -0.02692350
eigenvalues EBANDS = -2363.40948951
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.28817136 eV
energy without entropy = -413.26124785 energy(sigma->0) = -413.27919686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16153
total energy-change (2. order) :-0.9506509E+00 (-0.3929079E-01)
number of electron 674.0000011 magnetization 7.2613190
augmentation part 199.9325271 magnetization 5.5603315
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.288469 electrons x Angstroem
Tr[quadrupol] -14395.639896
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002434 eV
added-field ion interaction -2.444044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60853E+00 rms(broyden)= 0.60852E+00
rms(prec ) = 0.61866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2731
15.5209 2.2080 1.8566 1.8566 1.8877 1.8877 1.0500 1.0500 0.7313 0.7313
0.5658 0.5658 0.5694 0.5694 0.4129 0.4129 0.1201 0.3319 0.3062 0.2968
0.2624 0.2419 0.1964 0.2063 0.2017 0.1736 0.1594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.20581382
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403657.94707984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71033308
PAW double counting = 61539.43263992 -59916.07420985
entropy T*S EENTRO = 0.00465639
eigenvalues EBANDS = -2330.43702035
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.23882221 eV
energy without entropy = -414.24347860 energy(sigma->0) = -414.24037434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14050
total energy-change (2. order) : 0.3095298E+00 (-0.6950753E-02)
number of electron 674.0000011 magnetization 6.5585468
augmentation part 199.9469611 magnetization 5.4479275
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.377140 electrons x Angstroem
Tr[quadrupol] -14396.858143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004161 eV
added-field ion interaction -3.195313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44628E+00 rms(broyden)= 0.44627E+00
rms(prec ) = 0.45286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2345
15.6111 2.2019 1.8591 1.8591 1.8870 1.8870 1.0488 1.0488 0.7260 0.7260
0.5658 0.5658 0.5743 0.5743 0.3867 0.3867 0.3309 0.1201 0.3083 0.2914
0.2635 0.2416 0.2058 0.1963 0.1825 0.1825 0.1739 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.45281861
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403669.24898528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93305018
PAW double counting = 61513.80278366 -59890.70462315
entropy T*S EENTRO = 0.01633606
eigenvalues EBANDS = -2318.04671710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.92929240 eV
energy without entropy = -413.94562846 energy(sigma->0) = -413.93473776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10518
total energy-change (2. order) : 0.2309401E+00 (-0.5190605E-03)
number of electron 674.0000011 magnetization 7.1388885
augmentation part 199.9505757 magnetization 6.1041053
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.390029 electrons x Angstroem
Tr[quadrupol] -14397.021562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004450 eV
added-field ion interaction -3.304508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40552E+00 rms(broyden)= 0.40552E+00
rms(prec ) = 0.41210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2257
15.4188 1.9717 1.9717 2.1593 1.8805 1.8805 1.0566 1.0566 0.5987 0.5987
0.5661 0.5661 0.6992 0.6992 0.6072 0.6072 0.1201 0.3827 0.3633 0.3148
0.3148 0.2966 0.2571 0.2412 0.2057 0.1963 0.1738 0.1809 0.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.34333362
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403669.68918337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.15392253
PAW double counting = 61515.19847306 -59892.17303553
entropy T*S EENTRO = 0.01494326
eigenvalues EBANDS = -2317.41285047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.69835227 eV
energy without entropy = -413.71329553 energy(sigma->0) = -413.70333335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11041
total energy-change (2. order) :-0.2653526E+00 (-0.9318167E-03)
number of electron 674.0000011 magnetization 6.8809979
augmentation part 199.9605548 magnetization 5.8431057
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.377946 electrons x Angstroem
Tr[quadrupol] -14396.792102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004179 eV
added-field ion interaction -3.202139 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40372E+00 rms(broyden)= 0.40372E+00
rms(prec ) = 0.41217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3037
17.3586 2.1477 2.1477 2.0753 2.0753 1.7735 1.0863 1.0863 0.9618 0.9618
0.7375 0.7375 0.5659 0.5659 0.6126 0.6126 0.4933 0.1201 0.3663 0.3258
0.3067 0.3067 0.2829 0.2540 0.2407 0.2057 0.1963 0.1601 0.1737 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.44597503
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403663.48126538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.89639711
PAW double counting = 61539.12311544 -59916.24018038
entropy T*S EENTRO = 0.01588696
eigenvalues EBANDS = -2323.58967828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.96370488 eV
energy without entropy = -413.97959184 energy(sigma->0) = -413.96900053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13234
total energy-change (2. order) :-0.6673971E+00 (-0.3220477E-02)
number of electron 674.0000011 magnetization 5.1432815
augmentation part 200.0167067 magnetization 4.1912325
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.381403 electrons x Angstroem
Tr[quadrupol] -14396.699301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004256 eV
added-field ion interaction -3.231430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34441E+00 rms(broyden)= 0.34441E+00
rms(prec ) = 0.35180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3514
19.6066 2.2405 2.2405 1.9372 1.9372 1.5932 1.1179 1.1179 1.1234 1.1234
0.5658 0.5658 0.7090 0.7090 0.6347 0.6347 0.5097 0.4090 0.1201 0.3492
0.3492 0.3090 0.3090 0.2803 0.2544 0.2408 0.2057 0.1963 0.1738 0.1600
0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.41660712
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403646.61351779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.04459996
PAW double counting = 61604.91722005 -59982.87087228
entropy T*S EENTRO = 0.01611862
eigenvalues EBANDS = -2339.40730227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.63110197 eV
energy without entropy = -414.64722059 energy(sigma->0) = -414.63647485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12581
total energy-change (2. order) :-0.4009905E+00 (-0.2211510E-02)
number of electron 674.0000011 magnetization 3.7950594
augmentation part 200.0594401 magnetization 3.0083102
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.372130 electrons x Angstroem
Tr[quadrupol] -14396.320117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004051 eV
added-field ion interaction -17.586759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25188E+00 rms(broyden)= 0.25187E+00
rms(prec ) = 0.26245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3901
21.4621 2.3921 2.3921 1.6836 1.6836 1.5730 1.2863 1.2863 1.1645 1.1645
0.7363 0.7363 0.5658 0.5658 0.6488 0.6488 0.5503 0.5503 0.1201 0.3707
0.3374 0.3098 0.3098 0.2850 0.2595 0.2522 0.2407 0.2057 0.1963 0.1738
0.1601 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.06148252
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403637.71818267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.46685798
PAW double counting = 61619.81067011 -59998.21862600
entropy T*S EENTRO = 0.00958925
eigenvalues EBANDS = -2333.30992826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.03209245 eV
energy without entropy = -415.04168170 energy(sigma->0) = -415.03528887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11598
total energy-change (2. order) :-0.3363291E+00 (-0.1240268E-02)
number of electron 674.0000011 magnetization 3.4055814
augmentation part 200.0897814 magnetization 2.8401027
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.363887 electrons x Angstroem
Tr[quadrupol] -14395.896633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003874 eV
added-field ion interaction -22.625712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18935E+00 rms(broyden)= 0.18935E+00
rms(prec ) = 0.19839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3802
21.8409 2.4714 2.4714 1.6431 1.6431 1.6268 1.3951 1.3951 1.1371 1.1371
0.7219 0.7219 0.5658 0.5658 0.6484 0.6484 0.5797 0.5797 0.1201 0.3794
0.3794 0.3201 0.3201 0.3004 0.3004 0.2544 0.2412 0.1963 0.2057 0.2318
0.1738 0.1600 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.02270631
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403624.26508100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.99298137
PAW double counting = 61624.33450087 -60002.95656604
entropy T*S EENTRO = 0.00426526
eigenvalues EBANDS = -2341.36727291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.36842152 eV
energy without entropy = -415.37268678 energy(sigma->0) = -415.36984328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10688
total energy-change (2. order) :-0.1922003E+00 (-0.5223306E-03)
number of electron 674.0000011 magnetization 2.9474841
augmentation part 200.1013110 magnetization 2.4493741
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.345384 electrons x Angstroem
Tr[quadrupol] -14395.480223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003490 eV
added-field ion interaction -23.536281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16258E+00 rms(broyden)= 0.16258E+00
rms(prec ) = 0.17060E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3800
22.1447 2.5849 2.5849 1.6237 1.6237 1.6990 1.5471 1.5471 1.0955 1.0955
0.7518 0.7518 0.5659 0.5659 0.6757 0.6757 0.6528 0.6528 0.4925 0.1201
0.3781 0.3222 0.3222 0.3102 0.2972 0.2571 0.2507 0.2405 0.2057 0.1963
0.1601 0.1738 0.1704 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.11252157
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403612.27643493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.73737441
PAW double counting = 61632.43365836 -60011.11997270
entropy T*S EENTRO = 0.00238234
eigenvalues EBANDS = -2352.31619550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56062184 eV
energy without entropy = -415.56300417 energy(sigma->0) = -415.56141595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11198
total energy-change (2. order) :-0.3527637E+00 (-0.7546292E-03)
number of electron 674.0000011 magnetization 2.1804523
augmentation part 200.1164146 magnetization 1.7712179
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.316175 electrons x Angstroem
Tr[quadrupol] -14394.939467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002925 eV
added-field ion interaction -21.545784 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12605E+00 rms(broyden)= 0.12605E+00
rms(prec ) = 0.13221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3844
22.4893 2.7492 2.7492 1.6256 1.6256 1.7798 1.6255 1.6255 1.0666 1.0666
0.8116 0.8116 0.5659 0.5659 0.7507 0.7507 0.6563 0.6563 0.5332 0.1201
0.3961 0.3715 0.3335 0.3088 0.3088 0.2856 0.2564 0.2409 0.2486 0.2057
0.1963 0.1600 0.1738 0.1707 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.10358401
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403592.98441344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.29850103
PAW double counting = 61646.25239421 -60024.99678787
entropy T*S EENTRO = 0.00140655
eigenvalues EBANDS = -2373.45411467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.91338555 eV
energy without entropy = -415.91479210 energy(sigma->0) = -415.91385440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11664
total energy-change (2. order) :-0.3265804E+00 (-0.9692432E-03)
number of electron 674.0000011 magnetization 1.5461185
augmentation part 200.1371961 magnetization 1.2839650
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.267663 electrons x Angstroem
Tr[quadrupol] -14394.262773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002096 eV
added-field ion interaction -17.441318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94279E-01 rms(broyden)= 0.94278E-01
rms(prec ) = 0.10641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3887
22.7517 3.0670 3.0670 1.6478 1.6478 1.6074 1.6074 1.3956 1.3956 1.0019
0.8797 0.8797 0.8133 0.8133 0.5658 0.5658 0.6514 0.6514 0.5796 0.4909
0.1201 0.3865 0.3473 0.3238 0.3122 0.3122 0.2920 0.2549 0.2405 0.2456
0.2057 0.1963 0.1601 0.1738 0.1710 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.20887823
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403567.06552207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.86326367
PAW double counting = 61656.28393765 -60035.04199272
entropy T*S EENTRO = -0.00029468
eigenvalues EBANDS = -2403.35428068
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23996598 eV
energy without entropy = -416.23967130 energy(sigma->0) = -416.23986775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11904
total energy-change (2. order) :-0.1508101E+00 (-0.1002120E-02)
number of electron 674.0000011 magnetization 1.1490453
augmentation part 200.1619022 magnetization 1.0102047
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.214868 electrons x Angstroem
Tr[quadrupol] -14393.394021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001351 eV
added-field ion interaction -13.360051 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59564E-01 rms(broyden)= 0.59562E-01
rms(prec ) = 0.65918E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4007
23.0098 3.3522 3.3522 1.6642 1.6642 1.8081 1.8081 1.3613 1.3613 0.9359
0.9359 0.9685 0.8198 0.8198 0.5658 0.5658 0.6866 0.6866 0.6104 0.5609
0.1201 0.3991 0.3991 0.3282 0.3282 0.3042 0.3042 0.2864 0.2552 0.2406
0.2467 0.2057 0.1963 0.1601 0.1738 0.1707 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.29089054
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403538.91820166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60087899
PAW double counting = 61672.34645204 -60051.18823809
entropy T*S EENTRO = -0.00134687
eigenvalues EBANDS = -2435.38725560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39077605 eV
energy without entropy = -416.38942917 energy(sigma->0) = -416.39032709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12632
total energy-change (2. order) :-0.6651060E-01 (-0.1623095E-02)
number of electron 674.0000011 magnetization 0.9295243
augmentation part 200.1877962 magnetization 0.8582430
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.133824 electrons x Angstroem
Tr[quadrupol] -14391.941396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000524 eV
added-field ion interaction -7.522358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48423E-01 rms(broyden)= 0.48418E-01
rms(prec ) = 0.49840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4122
23.4298 3.5124 2.9203 2.9203 1.6701 1.6701 1.4862 1.4862 1.3000 1.3000
0.8903 0.8903 0.8165 0.8165 0.5658 0.5658 0.7216 0.7002 0.7002 0.6123
0.4717 0.1201 0.3993 0.3517 0.3350 0.3084 0.3084 0.2882 0.2882 0.2548
0.2406 0.2450 0.2057 0.1963 0.1601 0.1738 0.1708 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.12941059
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403497.44450032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41981039
PAW double counting = 61694.86432497 -60073.74033166
entropy T*S EENTRO = -0.00162928
eigenvalues EBANDS = -2482.55041597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45728664 eV
energy without entropy = -416.45565736 energy(sigma->0) = -416.45674355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12013
total energy-change (2. order) :-0.4491063E-01 (-0.1103708E-02)
number of electron 674.0000011 magnetization 0.6626526
augmentation part 200.2000663 magnetization 0.6006102
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.063007 electrons x Angstroem
Tr[quadrupol] -14390.640069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000116 eV
added-field ion interaction -2.977717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52064E-01 rms(broyden)= 0.52060E-01
rms(prec ) = 0.56189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4282
23.6768 4.6121 2.8300 2.8300 1.6716 1.6716 1.5299 1.5299 1.3823 1.3823
0.9129 0.9129 0.9049 0.8145 0.8145 0.5658 0.5658 0.6585 0.6585 0.6151
0.5510 0.4054 0.4054 0.1201 0.3421 0.3364 0.3095 0.3095 0.2921 0.2704
0.2548 0.2406 0.2459 0.2057 0.1963 0.1601 0.1738 0.1708 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.67445904
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403463.75556300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31637954
PAW double counting = 61700.32795905 -60079.10136943
entropy T*S EENTRO = -0.00128474
eigenvalues EBANDS = -2520.82882236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50219727 eV
energy without entropy = -416.50091253 energy(sigma->0) = -416.50176902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10995
total energy-change (2. order) :-0.8419084E-01 (-0.3611545E-03)
number of electron 674.0000011 magnetization 0.2936513
augmentation part 200.2031065 magnetization 0.2489902
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.033905 electrons x Angstroem
Tr[quadrupol] -14390.036008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction -1.501166 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44257E-01 rms(broyden)= 0.44256E-01
rms(prec ) = 0.49708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4544
23.7632 6.1788 2.7416 2.7416 1.6715 1.6715 1.7952 1.3958 1.3958 1.2836
1.2836 0.9105 0.9105 0.8636 0.8636 0.5658 0.5658 0.6657 0.6657 0.6450
0.5852 0.4599 0.1201 0.4098 0.3784 0.3304 0.3304 0.3073 0.3073 0.2917
0.1963 0.2057 0.2604 0.2552 0.2406 0.2453 0.1601 0.1738 0.1707 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.15109340
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403450.25047974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20920705
PAW double counting = 61697.85105356 -60076.60633868
entropy T*S EENTRO = -0.00133518
eigenvalues EBANDS = -2535.80563316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58638811 eV
energy without entropy = -416.58505293 energy(sigma->0) = -416.58594305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11819
total energy-change (2. order) :-0.1192233E+00 (-0.7234303E-03)
number of electron 674.0000011 magnetization 0.1592488
augmentation part 200.2075307 magnetization 0.1467064
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.002884 electrons x Angstroem
Tr[quadrupol] -14389.223915
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.119072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38702E-01 rms(broyden)= 0.38700E-01
rms(prec ) = 0.41495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4711
23.8164 7.4185 2.8489 2.8489 1.6719 1.6719 1.9850 1.4532 1.4532 1.1871
1.1871 0.8891 0.8891 0.8788 0.8788 0.5658 0.5658 0.6795 0.6795 0.6953
0.5780 0.5780 0.4066 0.4066 0.1201 0.3429 0.3429 0.3084 0.3084 0.3017
0.2875 0.1963 0.2057 0.2559 0.2406 0.2510 0.2457 0.1601 0.1738 0.1707
0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.53322021
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403433.19959328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05487331
PAW double counting = 61702.88295650 -60081.71391658
entropy T*S EENTRO = -0.00170104
eigenvalues EBANDS = -2554.12749513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70561139 eV
energy without entropy = -416.70391035 energy(sigma->0) = -416.70504438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11178
total energy-change (2. order) :-0.5917637E-01 (-0.3177217E-03)
number of electron 674.0000011 magnetization 0.0326476
augmentation part 200.2069096 magnetization 0.0367404
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.008727 electrons x Angstroem
Tr[quadrupol] -14388.782946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.334336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30472E-01 rms(broyden)= 0.30472E-01
rms(prec ) = 0.32680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4763
23.9826 7.9601 2.9073 2.9073 1.6718 1.6718 1.9744 1.5369 1.5369 1.1782
1.1782 0.9194 0.9194 0.8440 0.8440 0.8963 0.5658 0.5658 0.7064 0.6510
0.6510 0.5719 0.4500 0.4500 0.1201 0.3945 0.3488 0.3369 0.3092 0.3092
0.2894 0.2894 0.1963 0.2057 0.2551 0.2406 0.2455 0.2487 0.1601 0.1738
0.1707 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.98662674
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403424.44717853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98714026
PAW double counting = 61706.17539275 -60085.01488446
entropy T*S EENTRO = -0.00163776
eigenvalues EBANDS = -2563.31629139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76478776 eV
energy without entropy = -416.76314999 energy(sigma->0) = -416.76424184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10930
total energy-change (2. order) :-0.4169645E-01 (-0.1675262E-03)
number of electron 674.0000011 magnetization -0.1349599
augmentation part 200.2038392 magnetization -0.1059329
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.005413 electrons x Angstroem
Tr[quadrupol] -14388.649643
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.191220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25243E-01 rms(broyden)= 0.25243E-01
rms(prec ) = 0.27013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4865
24.1872 8.5602 2.8591 2.8591 2.1598 1.6713 1.6713 1.6438 1.6438 1.3037
1.3037 0.9577 0.9577 0.8446 0.8446 0.8220 0.8220 0.5658 0.5658 0.6521
0.6521 0.5475 0.5475 0.4364 0.4364 0.1201 0.3674 0.3330 0.3330 0.3083
0.3083 0.2937 0.2772 0.1963 0.2057 0.2553 0.2406 0.2484 0.2446 0.1601
0.1738 0.1707 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.84351192
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403422.68009781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95082339
PAW double counting = 61703.82664718 -60082.64416193
entropy T*S EENTRO = -0.00147287
eigenvalues EBANDS = -2564.96777871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80648420 eV
energy without entropy = -416.80501134 energy(sigma->0) = -416.80599325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11256
total energy-change (2. order) :-0.4541869E-01 (-0.1463261E-03)
number of electron 674.0000011 magnetization -0.1588966
augmentation part 200.1997358 magnetization -0.0997432
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.001930 electrons x Angstroem
Tr[quadrupol] -14388.532545
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.068190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23391E-01 rms(broyden)= 0.23391E-01
rms(prec ) = 0.24858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5016
24.2727 9.3002 2.9090 2.9090 2.3288 1.6717 1.6717 1.7619 1.7619 1.3595
1.3595 0.9532 0.9532 0.8602 0.8602 0.8979 0.8979 0.5658 0.5658 0.6495
0.6495 0.6020 0.6020 0.4845 0.4245 0.4245 0.1201 0.3439 0.3439 0.3164
0.3089 0.3089 0.2894 0.2764 0.1963 0.2057 0.2551 0.2406 0.2450 0.2470
0.1601 0.1738 0.1707 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58410227
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403421.89941493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91040568
PAW double counting = 61701.69166772 -60080.50345195
entropy T*S EENTRO = -0.00141303
eigenvalues EBANDS = -2565.49984329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85190290 eV
energy without entropy = -416.85048987 energy(sigma->0) = -416.85143189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11414
total energy-change (2. order) :-0.4780418E-01 (-0.1129228E-03)
number of electron 674.0000011 magnetization -0.1689451
augmentation part 200.1935228 magnetization -0.1098104
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.013325 electrons x Angstroem
Tr[quadrupol] -14388.469838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.470703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21034E-01 rms(broyden)= 0.21034E-01
rms(prec ) = 0.23291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5221
24.4533 8.9014 2.7867 2.1571 2.1571 1.6174 1.6174 2.0142 1.1751 1.1751
0.8686 0.8686 0.9526 0.9526 0.8188 0.6645 0.6645 0.5901 0.5901 0.5308
0.4346 0.4346 0.3665 0.3665 0.3262 0.1602 0.1602 0.1739 0.1704 0.1704
0.1970 0.2056 0.3101 0.3019 0.2916 0.2730 0.2402 0.2526 0.2471 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.18158448
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403422.59484431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87355371
PAW double counting = 61700.97883260 -60079.78121486
entropy T*S EENTRO = -0.00146941
eigenvalues EBANDS = -2564.42219391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89970708 eV
energy without entropy = -416.89823767 energy(sigma->0) = -416.89921727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11693
total energy-change (2. order) :-0.1841417E-01 (-0.1033794E-03)
number of electron 674.0000011 magnetization -0.0736257
augmentation part 200.1851704 magnetization -0.0181411
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.040444 electrons x Angstroem
Tr[quadrupol] -14388.685249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000048 eV
added-field ion interaction -1.428699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12602E-01 rms(broyden)= 0.12601E-01
rms(prec ) = 0.13937E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5378
24.1258 10.2085 2.8256 2.3698 2.3698 1.5961 1.5961 1.9615 1.3238 1.3238
0.9889 0.9889 0.8684 0.8684 0.7078 0.7078 0.6633 0.6633 0.5966 0.5966
0.4600 0.4600 0.3793 0.3783 0.3293 0.3293 0.1541 0.1578 0.1739 0.1704
0.1704 0.1968 0.2056 0.3064 0.2951 0.2829 0.2667 0.2402 0.2527 0.2470
0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.22354541
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403430.01477116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88378638
PAW double counting = 61692.44057046 -60071.19771428
entropy T*S EENTRO = -0.00143003
eigenvalues EBANDS = -2556.11815266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91812125 eV
energy without entropy = -416.91669122 energy(sigma->0) = -416.91764457
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10934
total energy-change (2. order) :-0.3159426E-01 (-0.4093253E-04)
number of electron 674.0000011 magnetization -0.0248221
augmentation part 200.1809539 magnetization 0.0058745
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.048435 electrons x Angstroem
Tr[quadrupol] -14388.706726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000069 eV
added-field ion interaction -1.710986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76012E-02 rms(broyden)= 0.76004E-02
rms(prec ) = 0.82994E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5285
24.0226 10.6410 2.8670 2.4792 2.4792 1.6005 1.6005 1.8901 1.3684 1.3684
1.0219 1.0219 0.8627 0.8627 0.7589 0.7589 0.6707 0.6707 0.5817 0.5817
0.4540 0.4540 0.4526 0.1363 0.3814 0.3667 0.1615 0.1739 0.1706 0.1700
0.1966 0.2057 0.3229 0.3229 0.3078 0.2909 0.2796 0.2402 0.2562 0.2525
0.2473 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.94123786
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403431.86675539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86201191
PAW double counting = 61691.76525016 -60070.51784286
entropy T*S EENTRO = -0.00155559
eigenvalues EBANDS = -2553.99810622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94971551 eV
energy without entropy = -416.94815992 energy(sigma->0) = -416.94919698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10338
total energy-change (2. order) :-0.1152463E-01 (-0.1633459E-04)
number of electron 674.0000011 magnetization -0.0490608
augmentation part 200.1793030 magnetization -0.0318967
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.056568 electrons x Angstroem
Tr[quadrupol] -14388.763977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000094 eV
added-field ion interaction -1.998288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52711E-02 rms(broyden)= 0.52705E-02
rms(prec ) = 0.61746E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5234
24.1132 10.8653 2.9303 2.5499 2.5499 1.5921 1.5921 1.8953 1.4092 1.4092
1.0617 1.0617 0.8606 0.8606 0.7884 0.7884 0.6804 0.6804 0.6155 0.5886
0.5886 0.4703 0.4703 0.1465 0.3823 0.3769 0.1592 0.1739 0.1704 0.1703
0.1967 0.2057 0.3374 0.3374 0.3091 0.3091 0.2913 0.2778 0.2402 0.2556
0.2519 0.2461 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.65391091
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403433.86101658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85663934
PAW double counting = 61690.53149134 -60069.28588836
entropy T*S EENTRO = -0.00158223
eigenvalues EBANDS = -2551.72083917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96124014 eV
energy without entropy = -416.95965791 energy(sigma->0) = -416.96071273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9443
total energy-change (2. order) :-0.7736935E-02 (-0.9526134E-05)
number of electron 674.0000011 magnetization -0.0595254
augmentation part 200.1806059 magnetization -0.0411019
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.064759 electrons x Angstroem
Tr[quadrupol] -14388.820924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000123 eV
added-field ion interaction -2.287616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57129E-02 rms(broyden)= 0.57125E-02
rms(prec ) = 0.71746E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5432
24.2213 11.4025 3.2878 2.7867 2.2675 2.2675 1.5845 1.5845 1.5039 1.5039
1.0842 1.0842 0.8584 0.8584 0.9635 0.7991 0.7991 0.6731 0.6731 0.5846
0.5846 0.5382 0.4636 0.4636 0.3811 0.3811 0.1557 0.1557 0.1739 0.1704
0.1704 0.1968 0.2057 0.3320 0.3320 0.3094 0.2912 0.2999 0.2748 0.2401
0.2523 0.2487 0.2435 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.36455424
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403435.20428999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84947037
PAW double counting = 61688.74879706 -60067.50801435
entropy T*S EENTRO = -0.00156989
eigenvalues EBANDS = -2550.08396913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96897707 eV
energy without entropy = -416.96740719 energy(sigma->0) = -416.96845378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9332
total energy-change (2. order) :-0.4266136E-02 (-0.9071921E-05)
number of electron 674.0000011 magnetization -0.0215404
augmentation part 200.1817167 magnetization -0.0040594
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.071451 electrons x Angstroem
Tr[quadrupol] -14388.867641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000149 eV
added-field ion interaction -2.524022 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51285E-02 rms(broyden)= 0.51283E-02
rms(prec ) = 0.62848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2921
15.5014 8.4997 3.2500 2.2054 1.5395 1.5395 1.8607 1.8607 1.4770 1.4770
1.0001 1.0001 0.9935 0.6735 0.6735 0.6600 0.6553 0.5314 0.5139 0.5139
0.4023 0.3819 0.3641 0.1594 0.1696 0.1708 0.1735 0.1977 0.2100 0.3299
0.3049 0.3049 0.2937 0.2902 0.2735 0.2350 0.2569 0.2495 0.2440 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.12812152
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403436.30445465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84550602
PAW double counting = 61687.67724964 -60066.43820835
entropy T*S EENTRO = -0.00156628
eigenvalues EBANDS = -2548.74593573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97324321 eV
energy without entropy = -416.97167693 energy(sigma->0) = -416.97272112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7671
total energy-change (2. order) :-0.2176505E-03 (-0.3206631E-05)
number of electron 674.0000011 magnetization 0.0007532
augmentation part 200.1823534 magnetization 0.0084882
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.071788 electrons x Angstroem
Tr[quadrupol] -14388.896414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000151 eV
added-field ion interaction -2.321722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21507E-02 rms(broyden)= 0.21503E-02
rms(prec ) = 0.24085E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3243
15.9083 9.3472 3.6177 2.2546 1.5653 1.5653 1.8889 1.5622 1.5622 1.4249
1.4249 1.0833 1.0833 0.6953 0.6953 0.6743 0.6743 0.5782 0.5083 0.4924
0.4924 0.4124 0.3665 0.3665 0.1564 0.1796 0.1735 0.1699 0.1699 0.2028
0.3138 0.3138 0.2938 0.2853 0.2853 0.2723 0.2585 0.2414 0.2460 0.2460
0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.33041975
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403436.67673928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84689726
PAW double counting = 61687.52692245 -60066.28246820
entropy T*S EENTRO = -0.00157823
eigenvalues EBANDS = -2548.58295923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97346086 eV
energy without entropy = -416.97188263 energy(sigma->0) = -416.97293478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7368
total energy-change (2. order) :-0.8874333E-03 (-0.2411022E-05)
number of electron 674.0000011 magnetization -0.0000214
augmentation part 200.1815244 magnetization 0.0019923
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.077055 electrons x Angstroem
Tr[quadrupol] -14388.826646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000174 eV
added-field ion interaction -4.791131 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23380E-02 rms(broyden)= 0.23377E-02
rms(prec ) = 0.32797E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3345
15.8961 9.8145 3.9793 2.3685 1.5745 1.5745 1.8959 1.7464 1.7464 1.3475
1.3475 1.1021 1.1021 0.7024 0.7024 0.6819 0.6819 0.5993 0.5189 0.5189
0.4832 0.4832 0.3945 0.3537 0.3537 0.1558 0.1669 0.1704 0.1739 0.1731
0.2036 0.3206 0.3206 0.3132 0.2921 0.2876 0.2731 0.2372 0.2442 0.2458
0.2480 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.86098810
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403437.93569910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84993515
PAW double counting = 61688.03125326 -60066.79246751
entropy T*S EENTRO = -0.00158801
eigenvalues EBANDS = -2544.85281481
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97434829 eV
energy without entropy = -416.97276029 energy(sigma->0) = -416.97381896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7083
total energy-change (2. order) :-0.7044783E-03 (-0.1748932E-05)
number of electron 674.0000011 magnetization -0.0124606
augmentation part 200.1813662 magnetization -0.0111166
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.080460 electrons x Angstroem
Tr[quadrupol] -14388.852870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000189 eV
added-field ion interaction -5.242901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11687E-02 rms(broyden)= 0.11682E-02
rms(prec ) = 0.15199E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3344
16.0178 10.1080 4.1149 2.3859 1.5736 1.5736 1.8871 1.7871 1.7871 1.4183
1.4183 1.0773 1.0773 0.6932 0.6932 0.7429 0.6798 0.6277 0.5900 0.5404
0.5141 0.5141 0.4250 0.1516 0.3786 0.1630 0.1701 0.1717 0.1736 0.3606
0.2036 0.3242 0.3242 0.3211 0.3107 0.2925 0.2871 0.2731 0.2384 0.2521
0.2476 0.2459 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.40920227
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403438.93969811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85171280
PAW double counting = 61688.05493151 -60066.81831722
entropy T*S EENTRO = -0.00158355
eigenvalues EBANDS = -2543.39734511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97505277 eV
energy without entropy = -416.97346922 energy(sigma->0) = -416.97452492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6728
total energy-change (2. order) :-0.4997705E-03 (-0.9919554E-06)
number of electron 674.0000011 magnetization -0.0138197
augmentation part 200.1815670 magnetization -0.0101831
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.081949 electrons x Angstroem
Tr[quadrupol] -14388.871527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000196 eV
added-field ion interaction -5.339942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11652E-02 rms(broyden)= 0.11648E-02
rms(prec ) = 0.12667E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3273
16.0215 10.3710 4.1474 2.2534 1.5741 1.5741 1.9433 1.8814 1.8814 1.4401
1.4401 1.0862 1.0862 0.6946 0.6946 0.8292 0.6780 0.6364 0.6364 0.5930
0.5122 0.4903 0.4903 0.1298 0.4013 0.1604 0.1700 0.1712 0.1736 0.3627
0.3627 0.2035 0.3168 0.3168 0.3200 0.2957 0.2889 0.2386 0.2519 0.2443
0.2457 0.2475 0.2759 0.2710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.31215381
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403439.37472484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85186237
PAW double counting = 61687.96863029 -60066.73157779
entropy T*S EENTRO = -0.00158062
eigenvalues EBANDS = -2542.86636040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97555254 eV
energy without entropy = -416.97397193 energy(sigma->0) = -416.97502567
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5281
total energy-change (2. order) :-0.2138495E-03 (-0.4128290E-06)
number of electron 674.0000011 magnetization -0.0053122
augmentation part 200.1815768 magnetization -0.0012371
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.082910 electrons x Angstroem
Tr[quadrupol] -14388.867006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000201 eV
added-field ion interaction -5.649943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96054E-03 rms(broyden)= 0.96011E-03
rms(prec ) = 0.10224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2108
11.7380 8.0189 4.0513 1.5707 1.5707 2.0005 2.0005 1.7572 1.7572 1.3020
0.9151 0.9151 0.8438 0.8380 0.8380 0.6425 0.6425 0.5326 0.5326 0.5472
0.4439 0.1353 0.3891 0.3594 0.3594 0.1595 0.1732 0.1698 0.1709 0.3350
0.3247 0.3038 0.2926 0.2869 0.2732 0.2575 0.2506 0.2422 0.2451 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.00214799
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403439.61079409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85216527
PAW double counting = 61688.07105550 -60066.83402678
entropy T*S EENTRO = -0.00157793
eigenvalues EBANDS = -2542.32078098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97576639 eV
energy without entropy = -416.97418847 energy(sigma->0) = -416.97524042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5674
total energy-change (2. order) :-0.1889486E-03 (-0.3034638E-06)
number of electron 674.0000011 magnetization -0.0007314
augmentation part 200.1814381 magnetization 0.0014728
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.083744 electrons x Angstroem
Tr[quadrupol] -14388.875176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000205 eV
added-field ion interaction -5.706783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71078E-03 rms(broyden)= 0.71020E-03
rms(prec ) = 0.88093E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2211
11.7859 7.9868 4.4511 2.2784 2.2784 1.6066 1.6066 1.7972 1.7972 1.3048
0.9103 0.9103 0.9044 0.9044 0.7830 0.7085 0.5952 0.5952 0.5662 0.4779
0.4512 0.4512 0.1329 0.3793 0.3793 0.1593 0.1731 0.1698 0.1708 0.3374
0.3224 0.3167 0.2924 0.2856 0.2856 0.2727 0.2508 0.2508 0.2441 0.2451
0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.94530387
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403439.88872275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85270808
PAW double counting = 61688.18505173 -60066.94759192
entropy T*S EENTRO = -0.00158084
eigenvalues EBANDS = -2541.98716813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97595534 eV
energy without entropy = -416.97437450 energy(sigma->0) = -416.97542839
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4852
total energy-change (2. order) :-0.1429231E-03 (-0.2428639E-06)
number of electron 674.0000011 magnetization -0.0039511
augmentation part 200.1814478 magnetization -0.0030326
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.084761 electrons x Angstroem
Tr[quadrupol] -14388.889744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000210 eV
added-field ion interaction -5.776056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47831E-03 rms(broyden)= 0.47746E-03
rms(prec ) = 0.58447E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2206
11.8455 7.8917 4.6645 2.3982 2.3982 1.6005 1.6005 1.8508 1.8508 1.2389
1.2389 0.9030 0.9030 0.8721 0.8075 0.6647 0.6065 0.6065 0.5709 0.5222
0.5222 0.1317 0.4354 0.4119 0.1602 0.1732 0.1698 0.1708 0.3677 0.3597
0.3180 0.3180 0.3200 0.2951 0.2925 0.2829 0.2729 0.2384 0.2546 0.2457
0.2457 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.87602683
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403440.27783206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85328431
PAW double counting = 61688.19463988 -60066.95699435
entropy T*S EENTRO = -0.00158589
eigenvalues EBANDS = -2541.52968161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97609826 eV
energy without entropy = -416.97451237 energy(sigma->0) = -416.97556963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.9825227E-04 (-0.1196005E-06)
number of electron 674.0000011 magnetization 0.0003722
augmentation part 200.1815220 magnetization 0.0017829
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.085254 electrons x Angstroem
Tr[quadrupol] -14388.897311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000213 eV
added-field ion interaction -5.809619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34900E-03 rms(broyden)= 0.34783E-03
rms(prec ) = 0.42481E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2316
11.9070 8.0024 4.8170 2.5911 2.5911 1.6000 1.6000 1.8686 1.8686 1.3720
1.3720 0.9085 0.9085 0.8757 0.7862 0.7862 0.6230 0.6230 0.5977 0.5977
0.5315 0.4948 0.4252 0.1283 0.3850 0.3733 0.1603 0.1731 0.1698 0.1708
0.3509 0.3280 0.3158 0.2935 0.2935 0.2939 0.2785 0.2729 0.2354 0.2531
0.2454 0.2454 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.84246083
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403440.46468385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85337918
PAW double counting = 61688.08055906 -60066.84255251
entropy T*S EENTRO = -0.00158236
eigenvalues EBANDS = -2541.30982150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97619652 eV
energy without entropy = -416.97461416 energy(sigma->0) = -416.97566906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3697
total energy-change (2. order) :-0.6013991E-04 (-0.9315334E-07)
number of electron 674.0000011 magnetization -0.0008318
augmentation part 200.1814466 magnetization -0.0005275
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.085682 electrons x Angstroem
Tr[quadrupol] -14388.904973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000215 eV
added-field ion interaction -5.838843 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19213E-03 rms(broyden)= 0.19001E-03
rms(prec ) = 0.22128E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2360
12.1029 8.0272 4.9246 2.6674 2.6674 1.5823 1.5823 1.8921 1.8921 1.6675
1.3922 0.9122 0.9122 0.9206 0.8209 0.7666 0.6315 0.6315 0.6579 0.6579
0.5759 0.1246 0.4725 0.4221 0.4221 0.1604 0.1731 0.1706 0.1698 0.3819
0.3730 0.3486 0.3304 0.3154 0.2307 0.2904 0.2904 0.2933 0.2731 0.2660
0.2528 0.2452 0.2452 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.81323503
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403440.68519297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85386161
PAW double counting = 61688.01969638 -60066.78124248
entropy T*S EENTRO = -0.00158462
eigenvalues EBANDS = -2541.06107422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97625666 eV
energy without entropy = -416.97467203 energy(sigma->0) = -416.97572845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4492
total energy-change (2. order) :-0.8203911E-04 (-0.1222156E-06)
number of electron 674.0000011 magnetization -0.0005100
augmentation part 200.1814633 magnetization -0.0001108
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.084284 electrons x Angstroem
Tr[quadrupol] -14389.088472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000208 eV
added-field ion interaction -2.222941 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13148E-02 rms(broyden)= 0.13145E-02
rms(prec ) = 0.19367E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1672
10.9991 5.3893 4.2427 2.8041 2.8041 1.2858 1.2858 1.6516 1.4724 1.4343
1.4343 0.7872 0.7872 0.8281 0.8281 0.0231 0.6640 0.6640 0.6887 0.6247
0.4758 0.4758 0.1589 0.4209 0.3797 0.3797 0.3697 0.1705 0.1697 0.3308
0.3222 0.2224 0.2983 0.2924 0.2736 0.2548 0.2548 0.2451 0.2466 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.42914379
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403440.79014460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85388201
PAW double counting = 61687.90807389 -60066.66935388
entropy T*S EENTRO = -0.00158007
eigenvalues EBANDS = -2544.57240445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97633869 eV
energy without entropy = -416.97475862 energy(sigma->0) = -416.97581200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2796
total energy-change (2. order) :-0.7198898E-05 (-0.2300223E-07)
number of electron 674.0000011 magnetization -0.0005100
augmentation part 200.1814633 magnetization -0.0001108
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.083665 electrons x Angstroem
Tr[quadrupol] -14389.177405
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000205 eV
added-field ion interaction -0.459226 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.19286170
Ewald energy TEWEN = 353538.91541131
-Hartree energ DENC = -403440.78424288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85385446
PAW double counting = 61687.90921689 -60066.67053002
entropy T*S EENTRO = -0.00158002
eigenvalues EBANDS = -2546.34197065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97634589 eV
energy without entropy = -416.97476588 energy(sigma->0) = -416.97581922
--------------------------------------------------------------------------------------------------------
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 -73.8730 2 -73.8662 3 -73.8689 4 -73.8771 5 -73.8784
6 -73.8826 7 -73.8748 8 -73.8877 9 -73.8824 10 -73.8619
11 -73.8708 12 -73.8610 13 -73.8804 14 -73.8705 15 -73.8768
16 -73.8661 17 -74.3799 18 -74.4019 19 -74.3863 20 -74.3882
21 -74.3804 22 -74.4044 23 -74.3893 24 -74.4155 25 -74.3948
26 -74.3896 27 -74.3908 28 -74.3846 29 -74.4014 30 -74.3899
31 -74.3983 32 -74.4068 33 -74.4256 34 -74.3900 35 -74.4199
36 -74.3878 37 -74.3832 38 -74.3707 39 -74.3875 40 -74.3826
41 -74.4024 42 -74.3977 43 -74.3997 44 -74.3959 45 -74.3844
46 -74.3946 47 -74.4153 48 -74.3814 49 -73.9023 50 -73.8443
51 -73.9144 52 -73.8727 53 -73.9370 54 -73.8415 55 -73.8885
56 -73.8710 57 -73.8725 58 -73.8642 59 -73.8619 60 -73.8908
61 -73.8835 62 -73.9420 63 -73.8573 64 -73.8630 65 -40.3691
66 -39.8812 67 -39.7239 68 -40.1502 69 -77.0060 70 -76.3356
71 -76.3173 72 -76.3626 73 -94.7697
E-fermi : -0.2201 XC(G=0): -5.1457 alpha+bet : -5.3845
Fermi energy: -0.2200922022
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2562 1.00000
2 -21.3977 1.00000
3 -20.8557 1.00000
4 -20.6172 1.00000
5 -10.6338 1.00000
6 -9.8434 1.00000
7 -9.6647 1.00000
8 -8.6812 1.00000
9 -8.4623 1.00000
10 -8.0005 1.00000
11 -7.9987 1.00000
12 -7.9958 1.00000
13 -7.9896 1.00000
14 -7.9873 1.00000
15 -7.9835 1.00000
16 -7.3538 1.00000
17 -7.3047 1.00000
18 -7.0669 1.00000
19 -7.0650 1.00000
20 -7.0608 1.00000
21 -6.9237 1.00000
22 -6.9221 1.00000
23 -6.9192 1.00000
24 -6.9172 1.00000
25 -6.9096 1.00000
26 -6.9072 1.00000
27 -6.8958 1.00000
28 -6.8939 1.00000
29 -6.8911 1.00000
30 -6.7080 1.00000
31 -6.5280 1.00000
32 -6.5198 1.00000
33 -6.4617 1.00000
34 -6.4588 1.00000
35 -6.4584 1.00000
36 -6.1797 1.00000
37 -6.1743 1.00000
38 -6.1687 1.00000
39 -6.1628 1.00000
40 -6.1498 1.00000
41 -6.1473 1.00000
42 -6.1466 1.00000
43 -6.1460 1.00000
44 -6.1445 1.00000
45 -6.1415 1.00000
46 -6.1389 1.00000
47 -6.1378 1.00000
48 -6.1358 1.00000
49 -6.1313 1.00000
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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
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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) -37.74073
E6 (eV) : -19.9540
E8 (eV) : -17.7867
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 389108.20802388555.29721************ -382.47904 -174.06994 -37.17059
Hartree399334.86851398885.54477************ -250.32492 -168.07170 13.82195
E(xc) -2991.16408 -2991.44020 -3010.34129 -0.49573 -0.10390 -0.22438
Local ************************806725.38444 608.23401 336.55652 16.86866
n-local 308.25025 307.45235 245.28072 0.21771 1.61682 -0.35794
augment 3336.19455 3336.45560 3450.44998 0.93051 -0.20821 -0.11581
Kinetic 9859.11600 9856.65559 10172.35613 23.57093 3.18760 7.13308
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.71951 -39.65977 -26.71857 0.02223 0.02336 -0.01756
-------------------------------------------------------------------------------------
Total -66.75779 -64.81837 5.19794 -0.32430 -1.06945 -0.06260
in kB -34.58434 -33.57961 2.69283 -0.16800 -0.55403 -0.03243
external pressure = -21.82 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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.364E+02 -.759E+02 -.245E+04 0.369E+02 0.763E+02 0.245E+04 -.523E+00 -.490E+00 0.262E+00 -.640E-03 0.588E-03 0.386E-01
-.440E+01 -.471E+02 -.263E+04 0.445E+01 0.473E+02 0.263E+04 -.506E-01 -.153E+00 0.866E+00 -.133E-02 0.151E-02 0.333E-01
-.345E+02 -.259E+02 -.262E+04 0.346E+02 0.260E+02 0.262E+04 -.928E-01 -.838E-01 0.880E+00 0.980E-03 -.132E-03 0.345E-01
-.560E+02 0.618E+02 -.281E+03 0.601E+02 -.685E+02 0.281E+03 -.410E+01 0.657E+01 -.129E+01 -.661E-04 0.698E-04 -.298E-02
-.540E+02 -.526E+02 -.269E+03 0.575E+02 0.563E+02 0.265E+03 -.380E+01 -.361E+01 0.401E+01 -.776E-04 0.217E-04 -.241E-02
-.365E+02 0.324E+02 -.317E+03 0.430E+02 -.359E+02 0.320E+03 -.671E+01 0.360E+01 -.262E+01 -.325E-03 0.179E-03 -.310E-02
0.148E+02 -.926E+02 -.329E+03 -.148E+02 0.101E+03 0.332E+03 -.980E-01 -.799E+01 -.249E+01 -.297E-04 -.262E-03 -.309E-02
-.153E+02 -.999E+02 -.173E+04 -.201E+02 0.111E+03 0.174E+04 0.357E+02 -.105E+02 -.106E+02 -.372E-03 -.155E-03 -.178E-01
0.156E+03 -.450E+01 -.182E+04 -.190E+03 -.173E+02 0.180E+04 0.338E+02 0.216E+02 0.209E+02 0.598E-04 0.401E-03 -.181E-01
-.190E+03 0.272E+03 -.158E+04 0.212E+03 -.312E+03 0.156E+04 -.221E+02 0.395E+02 0.154E+02 -.361E-04 0.193E-03 -.182E-01
0.257E+03 0.468E+01 -.160E+04 -.305E+03 -.538E+01 0.161E+04 0.482E+02 0.648E+00 -.767E+01 -.578E-04 0.188E-03 -.185E-01
-.153E+03 -.166E+03 -.167E+04 0.157E+03 0.173E+03 0.167E+04 -.493E+01 -.669E+01 -.479E+01 -.164E-03 0.681E-04 -.182E-01
-----------------------------------------------------------------------------------------------
-.759E+02 -.436E+02 -.159E+02 0.313E-12 0.000E+00 0.387E-11 0.759E+02 0.436E+02 0.114E+02 -.102E-02 0.808E-03 0.449E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99937 6.36550 0.02128 0.011874 -0.001874 -0.014108
9.61749 8.76438 0.01881 0.000721 0.003086 -0.008738
8.23091 6.36589 0.02230 -0.002413 -0.001655 -0.037293
6.84128 8.76530 0.02846 0.000115 0.003988 -0.021369
12.38431 3.96502 0.02355 0.005830 -0.002752 -0.021769
11.00126 1.56149 0.03554 -0.001714 -0.005164 -0.016143
9.61567 3.96392 0.02605 0.007204 -0.004543 -0.030131
2.68671 1.56486 0.02550 -0.001795 -0.002744 -0.019054
15.15714 8.76554 0.03216 0.002679 -0.001806 -0.011467
13.76942 6.36698 0.01715 0.001179 -0.000384 -0.013131
12.38505 8.76516 0.02302 0.004912 -0.006212 -0.000399
5.45697 6.36567 0.01611 -0.006281 0.000752 -0.029918
8.22822 1.56160 0.02957 0.005047 -0.008681 -0.019274
6.84512 3.96193 0.02178 -0.005671 0.000755 -0.045323
5.45816 1.56189 0.02593 -0.000909 -0.004457 -0.013224
4.07057 3.96274 0.01561 -0.002323 0.001476 -0.031575
12.38603 7.16142 2.31998 -0.000069 -0.006275 -0.006575
11.00360 4.75759 2.31882 -0.000073 -0.001378 -0.025397
9.61864 7.16318 2.31560 -0.001453 0.014899 -0.029016
13.76985 4.76000 2.30726 0.009140 -0.000785 -0.013342
11.00264 9.55925 2.32541 -0.008673 -0.000904 -0.006245
4.07379 2.35887 2.31801 0.004302 0.012871 -0.008698
8.23233 9.56592 2.31349 -0.000440 0.000720 0.003459
12.38923 2.35701 2.32471 0.012738 0.002937 -0.021654
8.23092 4.75792 2.30914 -0.007512 0.008268 -0.046135
6.84127 7.16186 2.31064 -0.000982 0.000900 -0.021341
5.45417 4.75757 2.29895 0.001588 0.003879 -0.002464
15.15633 7.16032 2.31531 0.006481 -0.004948 -0.014284
9.61723 2.35399 2.32358 0.003050 -0.002935 -0.032511
13.77086 9.55904 2.32883 0.004343 0.002407 -0.011556
6.84393 2.35563 2.32037 -0.013083 0.001003 -0.029012
16.54421 9.55624 2.33712 0.001573 -0.003226 -0.018044
5.45270 3.14661 4.56017 0.030731 0.027617 0.002913
4.06308 5.55290 4.54452 0.016480 0.005509 -0.002713
2.67716 3.14992 4.57155 0.031927 0.012152 0.000964
12.38125 5.55125 4.57291 0.002371 -0.005876 -0.018850
6.84053 0.75161 4.58863 0.015289 0.014549 -0.020362
11.00101 7.95651 4.58576 0.000627 0.011764 -0.019974
4.07059 0.75833 4.58544 -0.000305 0.004779 -0.024490
13.77150 7.96300 4.57904 0.006611 -0.011052 -0.003738
9.62407 5.55797 4.55676 0.011512 -0.032412 -0.051098
8.23958 3.14576 4.55627 -0.016280 0.024200 -0.007759
6.84467 5.55871 4.53711 -0.021378 -0.027204 -0.025286
11.01188 3.14017 4.57570 -0.033489 0.024587 -0.021017
8.22995 7.98297 4.55528 -0.002320 0.012241 -0.062317
1.29992 0.75506 4.59121 -0.001633 0.004420 -0.020489
5.45780 7.95803 4.58388 -0.002415 -0.019577 -0.018603
9.61875 0.74967 4.59419 -0.013184 0.019786 -0.024976
6.83953 3.94075 6.80231 0.007315 -0.001604 0.005873
5.45357 1.54368 6.88907 0.009754 0.012966 -0.035630
4.04796 3.93966 6.82562 0.038383 0.015860 0.049795
8.22966 1.54440 6.87561 0.003008 0.037119 0.016425
5.45371 6.35625 6.81849 -0.002701 -0.009995 0.051735
15.15260 8.75133 6.89656 0.002264 0.017522 -0.022475
13.75301 6.35903 6.84108 0.006164 -0.000274 0.019169
12.38272 8.75368 6.89254 0.007021 0.017592 -0.009222
2.67777 1.54574 6.88940 0.009803 0.011763 -0.011114
12.38254 3.95004 6.88378 -0.021602 0.003093 -0.041207
10.99876 1.54673 6.89876 -0.004024 0.018298 -0.038165
9.63317 3.94797 6.83086 -0.021382 -0.000396 0.020571
9.61765 8.76439 6.88581 0.004775 0.001437 -0.017818
8.25072 6.39451 6.78138 -0.018271 -0.068045 0.022480
6.84529 8.76110 6.88930 -0.011079 -0.001612 -0.030187
11.00343 6.35790 6.88694 -0.001488 -0.013864 -0.047770
8.29354 4.09788 9.47654 -0.031544 -0.086971 -0.652192
8.34279 5.46644 8.68846 -0.326535 0.061779 0.280863
5.54303 4.84485 9.57695 -0.197179 0.169231 -0.031618
4.74886 6.18339 9.54635 -0.058745 0.186377 0.159927
7.76178 4.91894 9.31891 0.253538 0.219605 -0.278289
4.71191 5.25932 9.24800 0.242131 -0.232911 0.118468
8.45096 3.22123 10.97079 -0.037829 -0.252041 0.607973
6.35283 4.36816 11.70556 0.600282 -0.041681 -0.057617
7.80412 4.41885 11.52019 -0.505990 -0.125951 0.853551
-----------------------------------------------------------------------------------
total drift: -0.000385 -0.000023 0.012266
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.7170802283 eV
energy without entropy= -454.7155002132 energy(sigma->0) = -454.71655356
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.792
2 0.375 0.214 7.203 7.791
3 0.375 0.214 7.203 7.792
4 0.375 0.214 7.203 7.792
5 0.376 0.214 7.202 7.792
6 0.377 0.214 7.203 7.793
7 0.376 0.214 7.203 7.793
8 0.376 0.214 7.202 7.792
9 0.376 0.215 7.202 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 7.204 7.792
13 0.376 0.214 7.202 7.792
14 0.375 0.214 7.203 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.792
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.837
19 0.366 0.273 7.198 7.837
20 0.366 0.274 7.199 7.838
21 0.365 0.273 7.199 7.836
22 0.366 0.274 7.197 7.838
23 0.366 0.274 7.198 7.838
24 0.367 0.275 7.196 7.837
25 0.366 0.275 7.198 7.839
26 0.366 0.274 7.198 7.838
27 0.366 0.275 7.199 7.839
28 0.365 0.274 7.199 7.838
29 0.366 0.274 7.197 7.837
30 0.365 0.273 7.198 7.836
31 0.366 0.274 7.198 7.838
32 0.366 0.274 7.196 7.836
33 0.367 0.277 7.194 7.837
34 0.366 0.275 7.200 7.841
35 0.367 0.276 7.194 7.838
36 0.365 0.273 7.198 7.837
37 0.365 0.273 7.198 7.836
38 0.364 0.272 7.199 7.835
39 0.365 0.273 7.198 7.837
40 0.365 0.273 7.198 7.836
41 0.367 0.275 7.198 7.841
42 0.367 0.275 7.198 7.840
43 0.368 0.276 7.199 7.842
44 0.367 0.275 7.199 7.840
45 0.367 0.275 7.202 7.844
46 0.366 0.275 7.198 7.838
47 0.366 0.275 7.193 7.834
48 0.365 0.273 7.198 7.837
49 0.369 0.214 7.218 7.801
50 0.374 0.213 7.206 7.793
51 0.368 0.214 7.209 7.791
52 0.375 0.214 7.203 7.792
53 0.367 0.217 7.209 7.792
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.208 7.800
56 0.375 0.215 7.202 7.792
57 0.375 0.215 7.202 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.378 0.218 7.212 7.809
61 0.376 0.217 7.201 7.794
62 0.386 0.230 7.222 7.838
63 0.375 0.214 7.205 7.793
64 0.375 0.215 7.204 7.794
65 1.156 0.702 0.376 2.235
66 1.134 0.655 0.327 2.116
67 1.155 0.624 0.344 2.124
68 1.182 0.635 0.355 2.172
69 0.150 0.637 0.000 0.787
70 0.148 0.638 0.000 0.786
71 0.154 0.626 0.000 0.780
72 0.155 0.622 0.000 0.777
73 0.525 0.688 0.106 1.319
--------------------------------------------------
tot 29.47 21.48 462.39 513.34
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): 5752.387
User time (sec): 4622.822
System time (sec): 1129.565
Elapsed time (sec): 5758.630
Maximum memory used (kb): 217288.
Average memory used (kb): N/A
Minor page faults: 131922
Major page faults: 0
Voluntary context switches: 3431