iterations/neb0_image01_iter1_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 2024.09.16 09:00:34
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 0.665 0.665 0.001- 17 2.77 18 2.77 19 2.77 11 2.77 7 2.77 3 2.77 10 2.77 2 2.77
5 2.77
2 0.415 0.915 0.001- 21 2.77 19 2.77 23 2.77 15 2.77 3 2.77 4 2.77 11 2.77 8 2.77
1 2.77
3 0.415 0.665 0.001- 19 2.77 25 2.77 26 2.77 14 2.77 2 2.77 1 2.77 12 2.77 7 2.77
4 2.77
4 0.165 0.915 0.001- 23 2.77 26 2.77 32 2.77 12 2.77 8 2.77 2 2.77 9 2.77 3 2.77
6 2.77
5 0.915 0.415 0.001- 20 2.77 24 2.77 18 2.77 10 2.77 6 2.77 16 2.77 7 2.77 8 2.77
1 2.77
6 0.915 0.165 0.001- 24 2.77 32 2.77 29 2.77 9 2.77 5 2.77 13 2.77 8 2.77 4 2.77
7 2.77
7 0.665 0.415 0.001- 18 2.77 29 2.77 25 2.77 13 2.77 1 2.77 14 2.77 5 2.77 6 2.77
3 2.77
8 0.165 0.165 0.001- 22 2.77 23 2.77 24 2.77 16 2.77 4 2.77 6 2.77 15 2.77 2 2.77
5 2.77
9 0.915 0.915 0.001- 32 2.77 28 2.77 30 2.77 10 2.77 6 2.77 11 2.77 4 2.77 13 2.77
12 2.77
10 0.915 0.665 0.001- 28 2.77 20 2.77 17 2.77 9 2.77 5 2.77 12 2.77 1 2.77 16 2.77
11 2.77
11 0.665 0.915 0.001- 30 2.77 17 2.77 21 2.77 13 2.77 1 2.77 2 2.77 9 2.77 15 2.77
10 2.77
12 0.165 0.665 0.001- 26 2.77 27 2.77 28 2.77 16 2.77 4 2.77 3 2.77 10 2.77 9 2.77
14 2.77
13 0.665 0.165 0.001- 29 2.77 30 2.77 31 2.77 11 2.77 7 2.77 15 2.77 6 2.77 9 2.77
14 2.77
14 0.415 0.415 0.001- 25 2.77 31 2.77 27 2.77 15 2.77 3 2.77 16 2.77 7 2.77 13 2.77
12 2.77
15 0.415 0.165 0.001- 31 2.77 21 2.77 22 2.77 14 2.77 2 2.77 8 2.77 13 2.77 16 2.77
11 2.77
16 0.165 0.415 0.001- 27 2.77 22 2.77 20 2.77 12 2.77 8 2.77 14 2.77 5 2.77 15 2.77
10 2.77
17 0.748 0.749 0.079- 40 2.76 38 2.76 36 2.77 1 2.77 11 2.77 10 2.77 30 2.77 18 2.77
19 2.77 28 2.77 21 2.77 20 2.77
18 0.748 0.499 0.079- 36 2.77 41 2.77 44 2.77 7 2.77 1 2.77 5 2.77 29 2.77 17 2.77
20 2.77 25 2.77 24 2.77 19 2.77
19 0.498 0.749 0.079- 45 2.77 38 2.77 3 2.77 2 2.77 1 2.77 21 2.77 25 2.77 17 2.77
26 2.77 18 2.77 23 2.77 41 2.77
20 0.998 0.499 0.079- 36 2.77 5 2.77 10 2.77 16 2.77 28 2.77 24 2.77 18 2.77 27 2.77
17 2.77 22 2.77 34 2.78 35 2.79
21 0.498 0.999 0.079- 39 2.76 37 2.77 38 2.77 2 2.77 15 2.77 11 2.77 31 2.77 19 2.77
23 2.77 30 2.77 17 2.77 22 2.77
22 0.248 0.249 0.079- 8 2.77 16 2.77 15 2.77 23 2.77 27 2.77 24 2.77 31 2.77 20 2.77
21 2.77 39 2.77 33 2.78 35 2.78
23 0.248 0.999 0.079- 46 2.76 39 2.76 45 2.77 4 2.77 8 2.77 2 2.77 26 2.77 22 2.77
32 2.77 21 2.77 24 2.77 19 2.77
24 0.998 0.249 0.079- 44 2.76 46 2.77 6 2.77 5 2.77 8 2.77 20 2.77 32 2.77 29 2.77
22 2.77 18 2.77 23 2.77 35 2.79
25 0.498 0.499 0.079- 42 2.77 41 2.77 43 2.77 14 2.77 3 2.77 7 2.77 31 2.77 19 2.77
18 2.77 27 2.77 26 2.77 29 2.77
26 0.248 0.749 0.079- 47 2.76 45 2.77 43 2.77 12 2.77 4 2.77 3 2.77 27 2.77 23 2.77
28 2.77 19 2.77 32 2.77 25 2.77
27 0.248 0.499 0.079- 43 2.77 16 2.77 12 2.77 14 2.77 26 2.77 22 2.77 20 2.77 25 2.77
31 2.77 28 2.77 34 2.78 33 2.78
28 0.998 0.749 0.079- 40 2.76 47 2.76 10 2.77 9 2.77 12 2.77 20 2.77 32 2.77 26 2.77
17 2.77 30 2.77 27 2.77 34 2.79
29 0.748 0.249 0.079- 42 2.76 44 2.76 13 2.77 7 2.77 6 2.77 18 2.77 30 2.77 24 2.77
31 2.77 25 2.77 32 2.77 48 2.77
30 0.748 0.999 0.079- 37 2.76 40 2.77 48 2.77 11 2.77 13 2.77 9 2.77 29 2.77 17 2.77
32 2.77 21 2.77 28 2.77 31 2.77
31 0.498 0.249 0.079- 42 2.76 37 2.77 15 2.77 14 2.77 13 2.77 21 2.77 25 2.77 22 2.77
29 2.77 27 2.77 30 2.77 33 2.78
32 0.998 0.999 0.079- 46 2.76 47 2.77 48 2.77 9 2.77 6 2.77 4 2.77 28 2.77 24 2.77
30 2.77 23 2.77 26 2.77 29 2.77
33 0.331 0.332 0.157- 35 2.76 34 2.76 39 2.77 22 2.78 43 2.78 37 2.78 49 2.78 27 2.78
31 2.78 42 2.78 50 2.80 51 2.82
34 0.082 0.581 0.157- 35 2.76 33 2.76 43 2.77 36 2.78 47 2.78 40 2.78 27 2.78 20 2.78
28 2.79 53 2.79 55 2.79 51 2.83
35 0.082 0.332 0.157- 33 2.76 34 2.76 36 2.77 39 2.77 44 2.78 22 2.78 46 2.78 20 2.79
24 2.79 58 2.79 57 2.80 51 2.81
36 0.832 0.581 0.156- 18 2.77 20 2.77 38 2.77 41 2.77 17 2.77 44 2.77 35 2.77 40 2.77
34 2.78 55 2.80 58 2.81 64 2.81
37 0.582 0.082 0.156- 30 2.76 21 2.77 31 2.77 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.582 0.831 0.156- 17 2.76 19 2.77 36 2.77 39 2.77 21 2.77 40 2.77 45 2.77 41 2.77
37 2.77 61 2.80 56 2.80 64 2.81
39 0.332 0.081 0.156- 21 2.76 23 2.76 45 2.77 38 2.77 22 2.77 46 2.77 33 2.77 35 2.77
37 2.78 50 2.80 57 2.80 61 2.81
40 0.832 0.831 0.156- 28 2.76 17 2.76 30 2.77 47 2.77 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 54 2.81 56 2.81
41 0.582 0.581 0.156- 18 2.77 25 2.77 43 2.77 42 2.77 36 2.77 44 2.77 45 2.77 19 2.77
38 2.77 64 2.80 62 2.81 60 2.81
42 0.582 0.331 0.156- 29 2.76 31 2.76 25 2.77 48 2.77 37 2.77 44 2.77 41 2.77 49 2.77
43 2.78 33 2.78 60 2.82 52 2.82
43 0.332 0.582 0.156- 45 2.77 25 2.77 27 2.77 41 2.77 26 2.77 34 2.77 47 2.77 33 2.78
42 2.78 49 2.79 53 2.80 62 2.81
44 0.832 0.331 0.156- 24 2.76 29 2.76 46 2.77 18 2.77 48 2.77 42 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.332 0.831 0.156- 26 2.77 19 2.77 43 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 2.77
38 2.77 63 2.80 61 2.80 62 2.82
46 0.081 0.082 0.156- 32 2.76 23 2.76 24 2.77 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.081 0.832 0.156- 28 2.76 26 2.76 40 2.77 32 2.77 48 2.77 43 2.77 46 2.77 45 2.77
34 2.78 53 2.80 54 2.81 63 2.81
48 0.832 0.081 0.156- 42 2.77 32 2.77 46 2.77 37 2.77 47 2.77 44 2.77 30 2.77 40 2.77
29 2.77 59 2.80 52 2.80 54 2.80
49 0.418 0.413 0.235- 66 2.70 60 2.76 52 2.76 62 2.77 42 2.77 33 2.78 43 2.79 50 2.79
51 2.80 53 2.80
50 0.417 0.162 0.235- 56 2.75 61 2.76 52 2.77 57 2.79 51 2.79 37 2.79 49 2.79 39 2.80
33 2.80
51 0.166 0.413 0.237- 57 2.78 58 2.79 50 2.79 55 2.80 49 2.80 53 2.80 35 2.81 33 2.82
34 2.83
52 0.666 0.163 0.236- 54 2.76 49 2.76 59 2.77 50 2.77 56 2.77 60 2.78 48 2.80 37 2.81
42 2.82
53 0.165 0.666 0.235- 63 2.75 54 2.77 62 2.77 55 2.79 34 2.79 43 2.80 47 2.80 49 2.80
51 2.80
54 0.915 0.915 0.236- 52 2.76 53 2.77 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.913 0.665 0.235- 56 2.75 64 2.76 54 2.77 58 2.78 53 2.79 34 2.79 36 2.80 51 2.80
40 2.80
56 0.666 0.914 0.236- 50 2.75 55 2.75 54 2.77 52 2.77 61 2.77 64 2.77 38 2.80 40 2.81
37 2.81
57 0.166 0.162 0.235- 63 2.75 59 2.76 61 2.76 51 2.78 50 2.79 46 2.79 58 2.79 39 2.80
35 2.80
58 0.914 0.414 0.235- 60 2.75 64 2.76 59 2.76 55 2.78 51 2.79 57 2.79 44 2.79 35 2.79
36 2.81
59 0.915 0.164 0.236- 58 2.76 57 2.76 54 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.666 0.414 0.236- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.78 44 2.81 41 2.81
42 2.82
61 0.416 0.913 0.236- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.416 0.664 0.236- 64 2.76 61 2.76 49 2.77 60 2.77 53 2.77 63 2.77 41 2.81 43 2.81
45 2.82
63 0.166 0.914 0.235- 57 2.75 53 2.75 61 2.77 59 2.77 62 2.77 54 2.78 45 2.80 47 2.81
46 2.81
64 0.665 0.664 0.236- 62 2.76 55 2.76 61 2.76 58 2.76 60 2.77 56 2.77 41 2.80 36 2.81
38 2.81
65 0.509 0.349 0.327- 69 1.30 66 1.73
66 0.411 0.527 0.317- 69 0.95 65 1.73 67 2.28 49 2.70
67 0.250 0.457 0.324- 70 0.93 68 1.45 66 2.28
68 0.101 0.552 0.322- 70 0.89 67 1.45
69 0.407 0.468 0.341- 66 0.95 65 1.30
70 0.166 0.465 0.314- 68 0.89 67 0.93
71 0.552 0.440 0.393-
72 0.306 0.561 0.412- 73 1.16
73 0.415 0.472 0.400- 72 1.16
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 : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
position of ions in fractional coordinates (direct lattice)
0.664650410 0.665303750 0.000621070
0.414650410 0.915303750 0.000621070
0.414650410 0.665303750 0.000621070
0.164650410 0.915303750 0.000621070
0.914650410 0.415303750 0.000621070
0.914650410 0.165303750 0.000621070
0.664650410 0.415303750 0.000621070
0.164650410 0.165303750 0.000621070
0.914650410 0.915303750 0.000621070
0.914650410 0.665303750 0.000621070
0.664650410 0.915303750 0.000621070
0.164650410 0.665303750 0.000621070
0.664650410 0.165303750 0.000621070
0.414650410 0.415303750 0.000621070
0.414650410 0.165303750 0.000621070
0.164650410 0.415303750 0.000621070
0.747980950 0.748634290 0.078516970
0.747980950 0.498634290 0.078516970
0.497980950 0.748634290 0.078516970
0.997980950 0.498634290 0.078516970
0.497980950 0.998634290 0.078516970
0.247980950 0.248634290 0.078516970
0.247980950 0.998634290 0.078516970
0.997980950 0.248634290 0.078516970
0.497980950 0.498634290 0.078516970
0.247980950 0.748634290 0.078516970
0.247980950 0.498634290 0.078516970
0.997980950 0.748634290 0.078516970
0.747980950 0.248634290 0.078516970
0.747980950 0.998634290 0.078516970
0.497980950 0.248634290 0.078516970
0.997980950 0.998634290 0.078516970
0.330891500 0.331655020 0.156730980
0.082121320 0.580864470 0.156917950
0.082232590 0.331914110 0.156979410
0.831577680 0.581363200 0.156256480
0.581977680 0.081523020 0.156111780
0.581871500 0.831322290 0.156228630
0.331798950 0.081059020 0.156209010
0.831841320 0.831496470 0.156076860
0.581789860 0.581116470 0.156313750
0.582202040 0.331011750 0.155982370
0.331607860 0.581774660 0.156309280
0.832025860 0.331125930 0.156110190
0.331619860 0.831337380 0.156256480
0.081403680 0.081565380 0.156065470
0.081388950 0.831542840 0.156126490
0.831773860 0.081431020 0.156355010
0.417853320 0.413363930 0.234525160
0.417233500 0.161763570 0.235212310
0.165571500 0.413001020 0.237150130
0.666043860 0.163498110 0.235782900
0.165214590 0.665883750 0.235418620
0.914993320 0.914508660 0.235519460
0.913490410 0.665376660 0.235302770
0.665591130 0.913855570 0.235528980
0.165756410 0.162021750 0.235283580
0.913794040 0.414043930 0.235401590
0.915496950 0.163878110 0.235620590
0.666089500 0.413839020 0.235730090
0.415862040 0.913349570 0.235562740
0.416213320 0.664231570 0.235919950
0.165654040 0.914126110 0.235480360
0.665192040 0.664068470 0.235653920
0.508667860 0.349155570 0.326840410
0.411091130 0.526552660 0.317432950
0.249741500 0.456571570 0.323513860
0.100616040 0.551873380 0.321546620
0.407197860 0.468210290 0.340506530
0.165626220 0.465094660 0.314315020
0.552434280 0.440363410 0.393054350
0.305901180 0.560989950 0.411952510
0.414611910 0.471586500 0.400287110
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)
0.030065514 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716665 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716665 0.034716665 0.034420552
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
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66465041 0.66530375 0.00062107
0.41465041 0.91530375 0.00062107
0.41465041 0.66530375 0.00062107
0.16465041 0.91530375 0.00062107
0.91465041 0.41530375 0.00062107
0.91465041 0.16530375 0.00062107
0.66465041 0.41530375 0.00062107
0.16465041 0.16530375 0.00062107
0.91465041 0.91530375 0.00062107
0.91465041 0.66530375 0.00062107
0.66465041 0.91530375 0.00062107
0.16465041 0.66530375 0.00062107
0.66465041 0.16530375 0.00062107
0.41465041 0.41530375 0.00062107
0.41465041 0.16530375 0.00062107
0.16465041 0.41530375 0.00062107
0.74798095 0.74863429 0.07851697
0.74798095 0.49863429 0.07851697
0.49798095 0.74863429 0.07851697
0.99798095 0.49863429 0.07851697
0.49798095 0.99863429 0.07851697
0.24798095 0.24863429 0.07851697
0.24798095 0.99863429 0.07851697
0.99798095 0.24863429 0.07851697
0.49798095 0.49863429 0.07851697
0.24798095 0.74863429 0.07851697
0.24798095 0.49863429 0.07851697
0.99798095 0.74863429 0.07851697
0.74798095 0.24863429 0.07851697
0.74798095 0.99863429 0.07851697
0.49798095 0.24863429 0.07851697
0.99798095 0.99863429 0.07851697
0.33089150 0.33165502 0.15673098
0.08212132 0.58086447 0.15691795
0.08223259 0.33191411 0.15697941
0.83157768 0.58136320 0.15625648
0.58197768 0.08152302 0.15611178
0.58187150 0.83132229 0.15622863
0.33179895 0.08105902 0.15620901
0.83184132 0.83149647 0.15607686
0.58178986 0.58111647 0.15631375
0.58220204 0.33101175 0.15598237
0.33160786 0.58177466 0.15630928
0.83202586 0.33112593 0.15611019
0.33161986 0.83133738 0.15625648
0.08140368 0.08156538 0.15606547
0.08138895 0.83154284 0.15612649
0.83177386 0.08143102 0.15635501
0.41785332 0.41336393 0.23452516
0.41723350 0.16176357 0.23521231
0.16557150 0.41300102 0.23715013
0.66604386 0.16349811 0.23578290
0.16521459 0.66588375 0.23541862
0.91499332 0.91450866 0.23551946
0.91349041 0.66537666 0.23530277
0.66559113 0.91385557 0.23552898
0.16575641 0.16202175 0.23528358
0.91379404 0.41404393 0.23540159
0.91549695 0.16387811 0.23562059
0.66608950 0.41383902 0.23573009
0.41586204 0.91334957 0.23556274
0.41621332 0.66423157 0.23591995
0.16565404 0.91412611 0.23548036
0.66519204 0.66406847 0.23565392
0.50866786 0.34915557 0.32684041
0.41109113 0.52655266 0.31743295
0.24974150 0.45657157 0.32351386
0.10061604 0.55187338 0.32154662
0.40719786 0.46821029 0.34050653
0.16562622 0.46509466 0.31431502
0.55243428 0.44036341 0.39305435
0.30590118 0.56098995 0.41195251
0.41461191 0.47158650 0.40028711
position of ions in cartesian coordinates (Angst):
11.05699026 6.38793844 0.01804358
9.67112778 8.78832264 0.01804358
8.28526535 6.38793844 0.01804358
6.89940287 8.78832264 0.01804358
12.44285275 3.98755424 0.01804358
11.05699032 1.58717004 0.01804358
9.67112784 3.98755424 0.01804358
2.74181559 1.58717004 0.01804358
15.21457760 8.78832264 0.01804358
13.82871517 6.38793844 0.01804358
12.44285269 8.78832264 0.01804358
5.51354044 6.38793844 0.01804358
8.28526541 1.58717004 0.01804358
6.89940293 3.98755424 0.01804358
5.51354050 1.58717004 0.01804358
4.12767802 3.98755424 0.01804358
12.44280626 7.18803969 2.28110726
11.05694383 4.78765549 2.28110726
9.67108135 7.18803969 2.28110726
13.82866874 4.78765549 2.28110726
11.05694377 9.58842389 2.28110726
4.12763159 2.38727129 2.28110726
8.28521886 9.58842389 2.28110726
12.44280632 2.38727129 2.28110726
8.28521892 4.78765549 2.28110726
6.89935644 7.18803969 2.28110726
5.51349401 4.78765549 2.28110726
15.21453117 7.18803969 2.28110726
9.67108141 2.38727129 2.28110726
13.82866868 9.58842389 2.28110726
6.89935650 2.38727129 2.28110726
16.60039359 9.58842389 2.28110726
5.50707377 3.18439788 4.55341281
4.13046381 5.57719158 4.55884473
2.75165365 3.18688554 4.56063030
12.44237594 5.58198016 4.53962744
6.90424689 0.78274628 4.53542355
11.05954422 7.98197156 4.53881833
4.12796826 0.77829116 4.53824832
13.83190009 7.98364396 4.53440904
9.67163571 5.57961117 4.54129127
8.28976257 3.17822150 4.53166388
6.90154163 5.58593081 4.54116140
11.06016715 3.17931780 4.53537736
8.28511306 7.98211645 4.53962744
1.35466801 0.78315300 4.53407814
5.51196703 7.98408918 4.53585091
9.67320207 0.78186294 4.54248997
6.92415998 3.96892899 6.81352127
5.52255415 1.55317887 6.83348464
4.12512498 3.96544449 6.88978298
8.29070498 1.56983312 6.85006165
5.52301065 6.39350733 6.83947844
15.21397187 8.78068855 6.84240809
13.81625854 6.38863849 6.83611272
12.44525444 8.77441789 6.84268467
2.73588410 1.55565780 6.83555520
12.42637451 3.97545803 6.83898368
11.05847287 1.57348170 6.84534616
9.67896323 3.97349058 6.84852740
9.67372810 8.76955951 6.84366548
8.29664961 6.37764386 6.85404329
6.90400183 8.77701549 6.84127214
11.05614755 6.37607785 6.84631447
7.57507585 3.35243005 9.49550183
7.47664429 5.05571474 9.22219244
5.29984048 4.38378873 9.39885754
4.17480226 5.29883257 9.34170447
7.11006200 4.49553833 9.89253557
4.41451013 4.46562349 9.13160906
8.56591583 4.22816549 11.41917642
6.50131525 5.38636565 11.96821352
7.21097668 4.52795513 11.62930553
--------------------------------------------------------------------------------------------------------
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 4718 (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 : 9032
total energy-change (2. order) : 0.4256249E+04 (-0.2541495E+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 268,
dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem
Tr[quadrupol] -14447.337913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010588 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64163715
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -402363.11946048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.54543332
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00185479
eigenvalues EBANDS = 2443.41522329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4256.24887197 eV
energy without entropy = 4256.25072676 energy(sigma->0) = 4256.24949023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4351683E+04 (-0.3955665E+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 268,
dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem
Tr[quadrupol] -14447.337913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010588 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64163715
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -402363.11946048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.54543332
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00704426
eigenvalues EBANDS = -1908.26228174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.43382254 eV
energy without entropy = -95.42677828 energy(sigma->0) = -95.43147445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3249536E+03 (-0.3037722E+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 268,
dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem
Tr[quadrupol] -14447.337913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010588 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64163715
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -402363.11946048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.54543332
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01055706
eigenvalues EBANDS = -2233.23346672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.38740620 eV
energy without entropy = -420.39796326 energy(sigma->0) = -420.39092522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.8485203E+01 (-0.8385965E+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 268,
dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem
Tr[quadrupol] -14447.337913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010588 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64163715
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -402363.11946048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.54543332
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01463915
eigenvalues EBANDS = -2241.72275158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.87260898 eV
energy without entropy = -428.88724812 energy(sigma->0) = -428.87748869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11320
total energy-change (2. order) :-0.2950837E+00 (-0.2940068E+00)
number of electron 674.0000009 magnetization 69.8171038
augmentation part 188.7876458 magnetization 54.3765229
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem
Tr[quadrupol] -14447.337913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11163E+02 rms(broyden)= 0.11163E+02
rms(prec ) = 0.11226E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64163715
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -402363.11946048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.54543332
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01471639
eigenvalues EBANDS = -2242.01791257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.16769271 eV
energy without entropy = -429.18240911 energy(sigma->0) = -429.17259818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9699
total energy-change (2. order) : 0.5336101E+02 (-0.1073329E+02)
number of electron 674.0000010 magnetization 66.4717118
augmentation part 199.5300566 magnetization 50.1712444
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.497366 electrons x Angstroem
Tr[quadrupol] -14437.807879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007237 eV
added-field ion interaction 25.182468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74151E+01 rms(broyden)= 0.74148E+01
rms(prec ) = 0.78403E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0341
1.0341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.82745677
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401613.82862157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 381.75178043
PAW double counting = 53025.70442999 -51317.71313639
entropy T*S EENTRO = 0.01710646
eigenvalues EBANDS = -2881.48166587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.80668040 eV
energy without entropy = -375.82378687 energy(sigma->0) = -375.81238256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11785
total energy-change (2. order) :-0.5059915E+03 (-0.6098861E+02)
number of electron 674.0000008 magnetization 64.7756734
augmentation part 179.7186974 magnetization 46.3573886
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -7.278088 electrons x Angstroem
Tr[quadrupol] -14450.284365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.549665 eV
added-field ion interaction -281.641144 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15854E+02 rms(broyden)= 0.15854E+02
rms(prec ) = 0.21142E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7011
1.2346 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1070.46141635
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -402556.68492452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.36363630
PAW double counting = 58697.48357044 -57030.57360219
entropy T*S EENTRO = -0.01018491
eigenvalues EBANDS = -2084.75410964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -881.79822841 eV
energy without entropy = -881.78804350 energy(sigma->0) = -881.79483344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10061
total energy-change (2. order) : 0.3683591E+03 (-0.1392164E+02)
number of electron 674.0000010 magnetization 62.2851119
augmentation part 195.9234992 magnetization 49.7523477
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 2.845714 electrons x Angstroem
Tr[quadrupol] -14448.950174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.236911 eV
added-field ion interaction 93.139907 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97860E+01 rms(broyden)= 0.97856E+01
rms(prec ) = 0.11136E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6873
1.5562 0.3389 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1446.55522160
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -402122.99824124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.70432603
PAW double counting = 61351.99645488 -59712.32727412
entropy T*S EENTRO = 0.01065811
eigenvalues EBANDS = -2499.29622820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -513.43911319 eV
energy without entropy = -513.44977130 energy(sigma->0) = -513.44266589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10179
total energy-change (2. order) : 0.1097917E+03 (-0.7680088E+01)
number of electron 674.0000010 magnetization 60.2817566
augmentation part 201.1642292 magnetization 48.0786339
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.310364 electrons x Angstroem
Tr[quadrupol] -14424.468952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002818 eV
added-field ion interaction 12.936210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55485E+01 rms(broyden)= 0.55484E+01
rms(prec ) = 0.70608E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7145
1.7119 0.5733 0.4456 0.1272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.58561764
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401440.84119710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.87541701
PAW double counting = 64294.22485438 -62680.59888428
entropy T*S EENTRO = 0.00554492
eigenvalues EBANDS = -2969.81469281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.64737047 eV
energy without entropy = -403.65291540 energy(sigma->0) = -403.64921878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10279
total energy-change (2. order) : 0.6462753E+01 (-0.4959299E+01)
number of electron 674.0000009 magnetization 58.8269789
augmentation part 200.1880502 magnetization 45.2946907
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -2.312804 electrons x Angstroem
Tr[quadrupol] -14448.534074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.156488 eV
added-field ion interaction -68.797282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51083E+01 rms(broyden)= 0.51082E+01
rms(prec ) = 0.73042E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6764
1.8153 0.7210 0.1330 0.3563 0.3563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1284.69845497
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -402011.49291898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.60804021
PAW double counting = 64378.71891897 -62754.19273966
entropy T*S EENTRO = 0.00087119
eigenvalues EBANDS = -2322.44121360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.18461714 eV
energy without entropy = -397.18548833 energy(sigma->0) = -397.18490754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10255
total energy-change (2. order) : 0.2876310E+02 (-0.2362002E+01)
number of electron 674.0000010 magnetization 56.7962228
augmentation part 200.0418340 magnetization 37.6895504
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -1.217181 electrons x Angstroem
Tr[quadrupol] -14465.167236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.043342 eV
added-field ion interaction -28.943357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35750E+01 rms(broyden)= 0.35747E+01
rms(prec ) = 0.42760E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6718
2.1401 0.7187 0.4228 0.4228 0.1370 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.66552558
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -402348.35291553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.33937502
PAW double counting = 64779.59650845 -63154.75004030
entropy T*S EENTRO = -0.00088027
eigenvalues EBANDS = -2000.83505673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.42151402 eV
energy without entropy = -368.42063374 energy(sigma->0) = -368.42122059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10072
total energy-change (2. order) : 0.8909575E+00 (-0.7531559E+00)
number of electron 674.0000010 magnetization 55.8254399
augmentation part 200.4793721 magnetization 39.7423823
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.262317 electrons x Angstroem
Tr[quadrupol] -14458.834991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002013 eV
added-field ion interaction -5.454987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27416E+01 rms(broyden)= 0.27415E+01
rms(prec ) = 0.34361E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6545
2.1570 0.5810 0.5810 0.4503 0.4503 0.1349 0.2269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.19522572
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -402193.23019057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.64768202
PAW double counting = 65961.70201918 -64346.79062133
entropy T*S EENTRO = 0.00219805
eigenvalues EBANDS = -2164.97283933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.53055650 eV
energy without entropy = -367.53275455 energy(sigma->0) = -367.53128918
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) : 0.2528820E+01 (-0.4696344E+00)
number of electron 674.0000010 magnetization 55.1763060
augmentation part 200.9468249 magnetization 39.2566701
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.158168 electrons x Angstroem
Tr[quadrupol] -14451.453165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000732 eV
added-field ion interaction 3.289164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20762E+01 rms(broyden)= 0.20762E+01
rms(prec ) = 0.25094E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6090
2.1494 0.5777 0.5777 0.4748 0.4748 0.1354 0.2796 0.2026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.94065729
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -402027.42076523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.67904656
PAW double counting = 65903.33741635 -64288.30021500
entropy T*S EENTRO = -0.00636894
eigenvalues EBANDS = -2337.14747767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.00173687 eV
energy without entropy = -364.99536793 energy(sigma->0) = -364.99961389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10209
total energy-change (2. order) : 0.6759239E-01 (-0.1262999E+00)
number of electron 674.0000010 magnetization 54.2721883
augmentation part 201.3561567 magnetization 37.9166361
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.297022 electrons x Angstroem
Tr[quadrupol] -14447.210040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002581 eV
added-field ion interaction 6.176692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13896E+01 rms(broyden)= 0.13892E+01
rms(prec ) = 0.15044E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5734
2.1257 0.6479 0.6479 0.4274 0.4274 0.3166 0.1351 0.2164 0.2164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.82633617
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401940.68598903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92765978
PAW double counting = 65882.69523075 -64267.26846237
entropy T*S EENTRO = -0.01593547
eigenvalues EBANDS = -2425.32895407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.93414448 eV
energy without entropy = -364.91820901 energy(sigma->0) = -364.92883266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10259
total energy-change (2. order) :-0.4535423E+01 (-0.8320081E-01)
number of electron 674.0000010 magnetization 52.1815356
augmentation part 200.9770082 magnetization 35.9506683
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.286867 electrons x Angstroem
Tr[quadrupol] -14445.650944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002407 eV
added-field ion interaction 5.965508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11050E+01 rms(broyden)= 0.11047E+01
rms(prec ) = 0.11318E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6178
2.1233 0.8368 0.8368 0.5318 0.5318 0.3805 0.3805 0.1352 0.2245 0.1968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.61532607
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401919.67906144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.88844898
PAW double counting = 65836.10016118 -64219.96084281
entropy T*S EENTRO = -0.00441410
eigenvalues EBANDS = -2447.34515538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.46956774 eV
energy without entropy = -369.46515364 energy(sigma->0) = -369.46809637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11028
total energy-change (2. order) :-0.5577164E+01 (-0.1448107E+00)
number of electron 674.0000010 magnetization 49.3993779
augmentation part 201.2084913 magnetization 33.0674516
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.489758 electrons x Angstroem
Tr[quadrupol] -14443.256203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007017 eV
added-field ion interaction 26.258522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10916E+01 rms(broyden)= 0.10913E+01
rms(prec ) = 0.11803E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6672
1.9684 1.1455 1.1455 0.6819 0.6819 0.4256 0.4256 0.3185 0.1352 0.2127
0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.90373034
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401876.80578763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.58266604
PAW double counting = 65885.15019792 -64268.05345978
entropy T*S EENTRO = -0.00291123
eigenvalues EBANDS = -2513.73713724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.04673183 eV
energy without entropy = -375.04382060 energy(sigma->0) = -375.04576142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11495
total energy-change (2. order) :-0.5939840E+01 (-0.1995117E+00)
number of electron 674.0000010 magnetization 47.8619692
augmentation part 200.8272298 magnetization 32.2981986
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.523916 electrons x Angstroem
Tr[quadrupol] -14443.959922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008030 eV
added-field ion interaction 34.342583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84060E+00 rms(broyden)= 0.84057E+00
rms(prec ) = 0.87653E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6536
1.7282 1.7282 0.6501 0.6501 0.8076 0.6941 0.3816 0.3816 0.1352 0.2704
0.2165 0.2001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.98677822
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401903.80219198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.68981333
PAW double counting = 65792.25645507 -64172.77114903
entropy T*S EENTRO = 0.00390754
eigenvalues EBANDS = -2499.26615455
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.98657163 eV
energy without entropy = -380.99047917 energy(sigma->0) = -380.98787414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10411
total energy-change (2. order) :-0.2177149E+01 (-0.5633052E-01)
number of electron 674.0000010 magnetization 45.9479170
augmentation part 200.5310569 magnetization 30.8784029
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.489034 electrons x Angstroem
Tr[quadrupol] -14444.241637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006997 eV
added-field ion interaction 32.056053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69120E+00 rms(broyden)= 0.69096E+00
rms(prec ) = 0.70413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6649
1.8297 1.8297 1.0522 0.6368 0.6368 0.7526 0.4209 0.4209 0.1352 0.2559
0.2559 0.2206 0.1965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.70128233
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401920.54112081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.11051380
PAW double counting = 65755.52794369 -64135.35206748
entropy T*S EENTRO = -0.00060126
eigenvalues EBANDS = -2481.52564108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16372106 eV
energy without entropy = -383.16311980 energy(sigma->0) = -383.16352064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10842
total energy-change (2. order) :-0.2725978E+01 (-0.5579522E-01)
number of electron 674.0000010 magnetization 43.0965729
augmentation part 200.6377384 magnetization 28.5057833
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.502165 electrons x Angstroem
Tr[quadrupol] -14442.678274
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007377 eV
added-field ion interaction 32.916823 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74854E+00 rms(broyden)= 0.74851E+00
rms(prec ) = 0.84158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6988
2.2278 1.8606 1.0792 0.7389 0.7389 0.6965 0.4799 0.4799 0.3440 0.3440
0.1352 0.2477 0.2140 0.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.56167078
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401894.54526892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.34629041
PAW double counting = 65816.82043632 -64196.84123579
entropy T*S EENTRO = -0.00531996
eigenvalues EBANDS = -2509.14224139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.88969878 eV
energy without entropy = -385.88437882 energy(sigma->0) = -385.88792546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11585
total energy-change (2. order) :-0.3573519E+01 (-0.9424321E-01)
number of electron 674.0000010 magnetization 40.6415541
augmentation part 200.4765781 magnetization 27.1163332
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.449489 electrons x Angstroem
Tr[quadrupol] -14442.246284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005911 eV
added-field ion interaction 26.781668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92603E+00 rms(broyden)= 0.92597E+00
rms(prec ) = 0.11488E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6885
2.1516 2.1516 0.9403 0.8181 0.8181 0.6000 0.6000 0.4720 0.3655 0.3655
0.1352 0.2795 0.1947 0.2180 0.2180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.42798220
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401900.37593257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.18233630
PAW double counting = 65833.42308045 -64213.36408682
entropy T*S EENTRO = -0.01319326
eigenvalues EBANDS = -2498.65937377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.46321771 eV
energy without entropy = -389.45002445 energy(sigma->0) = -389.45881996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11644
total energy-change (2. order) :-0.1659533E+01 (-0.6974834E-01)
number of electron 674.0000010 magnetization 36.4021310
augmentation part 200.3970318 magnetization 23.7499359
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.381295 electrons x Angstroem
Tr[quadrupol] -14443.191309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004253 eV
added-field ion interaction 21.580885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87704E+00 rms(broyden)= 0.87703E+00
rms(prec ) = 0.11080E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7514
2.4812 2.4812 1.1229 1.1229 0.8631 0.6088 0.6088 0.4972 0.4215 0.4215
0.1352 0.3031 0.3031 0.1958 0.2169 0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.22885697
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401925.54541136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.51533140
PAW double counting = 65804.27100983 -64183.62710669
entropy T*S EENTRO = -0.01252192
eigenvalues EBANDS = -2469.86887920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.12275121 eV
energy without entropy = -391.11022929 energy(sigma->0) = -391.11857723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12896
total energy-change (2. order) :-0.3929785E+01 (-0.1555901E+00)
number of electron 674.0000010 magnetization 29.5365433
augmentation part 200.2666016 magnetization 18.6653946
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.226833 electrons x Angstroem
Tr[quadrupol] -14445.382151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001505 eV
added-field ion interaction 9.454558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75814E+00 rms(broyden)= 0.75812E+00
rms(prec ) = 0.92409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8578
4.4872 2.3270 1.3126 1.3126 0.8152 0.6383 0.6383 0.5294 0.4347 0.4347
0.3514 0.1352 0.3120 0.2381 0.2152 0.1953 0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.10527862
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401975.77068709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.87268911
PAW double counting = 65730.70001259 -64109.00529081
entropy T*S EENTRO = -0.02019795
eigenvalues EBANDS = -2409.85031062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.05253639 eV
energy without entropy = -395.03233844 energy(sigma->0) = -395.04580374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13708
total energy-change (2. order) :-0.4000028E+01 (-0.2633466E+00)
number of electron 674.0000010 magnetization 26.8481640
augmentation part 200.0163941 magnetization 18.9577654
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.045945 electrons x Angstroem
Tr[quadrupol] -14449.447861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction -2.052114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55046E+00 rms(broyden)= 0.55036E+00
rms(prec ) = 0.60356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8699
5.2509 2.3075 1.3504 1.3504 0.7647 0.6389 0.6389 0.4586 0.4586 0.4175
0.4175 0.1352 0.3189 0.3075 0.2347 0.2208 0.1936 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.60005009
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -402050.20861569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.32124846
PAW double counting = 65632.40414997 -64009.44710220
entropy T*S EENTRO = -0.02199771
eigenvalues EBANDS = -2326.61626709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.05256443 eV
energy without entropy = -399.03056671 energy(sigma->0) = -399.04523186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11503
total energy-change (2. order) :-0.1765070E+01 (-0.3681500E-01)
number of electron 674.0000010 magnetization 26.5522872
augmentation part 199.9789234 magnetization 19.8696712
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.132724 electrons x Angstroem
Tr[quadrupol] -14450.705281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000515 eV
added-field ion interaction -5.928026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54106E+00 rms(broyden)= 0.54103E+00
rms(prec ) = 0.57164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8311
5.3162 2.3138 1.3580 1.3580 0.7502 0.6391 0.6391 0.4537 0.4537 0.3885
0.3885 0.3247 0.2871 0.1352 0.2303 0.2303 0.1931 0.1931 0.1377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.72368394
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -402066.66148649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.97082407
PAW double counting = 65617.53194934 -63994.43355488
entropy T*S EENTRO = -0.02295313
eigenvalues EBANDS = -2306.84206722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.81763461 eV
energy without entropy = -400.79468148 energy(sigma->0) = -400.80998357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10627
total energy-change (2. order) : 0.1838772E+00 (-0.2652951E-02)
number of electron 674.0000010 magnetization 27.2421389
augmentation part 199.9760337 magnetization 20.7210173
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.144879 electrons x Angstroem
Tr[quadrupol] -14450.887398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000614 eV
added-field ion interaction -6.470922 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53688E+00 rms(broyden)= 0.53688E+00
rms(prec ) = 0.56507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8029
5.2888 2.3093 1.3536 1.3536 0.7569 0.6385 0.6385 0.4636 0.4636 0.3865
0.3865 0.1352 0.3344 0.3059 0.2416 0.2416 0.2109 0.1971 0.1865 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.18068907
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -402068.76534362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.18363215
PAW double counting = 65613.75140419 -63990.65309795
entropy T*S EENTRO = -0.02338491
eigenvalues EBANDS = -2304.22362613
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.63375745 eV
energy without entropy = -400.61037254 energy(sigma->0) = -400.62596248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10231
total energy-change (2. order) : 0.4134275E+00 (-0.1605302E-02)
number of electron 674.0000010 magnetization 28.4237676
augmentation part 200.0062058 magnetization 21.4602290
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.115130 electrons x Angstroem
Tr[quadrupol] -14450.433883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000388 eV
added-field ion interaction -5.142212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54039E+00 rms(broyden)= 0.54038E+00
rms(prec ) = 0.57533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8247
5.0483 2.2751 1.1081 1.3325 1.3325 0.7745 0.6394 0.6394 0.5646 0.5646
0.4172 0.4172 0.3979 0.1352 0.3092 0.3092 0.2362 0.2179 0.2179 0.1951
0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.50962539
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -402062.64888027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.55591213
PAW double counting = 65625.32926582 -64002.25577512
entropy T*S EENTRO = -0.02233877
eigenvalues EBANDS = -2311.60410893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.22033000 eV
energy without entropy = -400.19799123 energy(sigma->0) = -400.21288374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11221
total energy-change (2. order) : 0.5069612E+00 (-0.4123821E-02)
number of electron 674.0000010 magnetization 29.0363741
augmentation part 200.0627162 magnetization 21.3470464
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.068486 electrons x Angstroem
Tr[quadrupol] -14449.896122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000137 eV
added-field ion interaction -3.058868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54278E+00 rms(broyden)= 0.54276E+00
rms(prec ) = 0.57220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8315
4.7877 1.9589 2.2459 1.3230 1.3230 0.7545 0.6445 0.6445 0.6461 0.6461
0.4237 0.4237 0.4092 0.1352 0.3240 0.3095 0.2709 0.2400 0.2188 0.1939
0.1939 0.1763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.59322068
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -402056.11005578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.97115489
PAW double counting = 65642.87062976 -64019.86158201
entropy T*S EENTRO = -0.02073663
eigenvalues EBANDS = -2320.07196950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.71336882 eV
energy without entropy = -399.69263219 energy(sigma->0) = -399.70645661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10628
total energy-change (2. order) : 0.1962900E+00 (-0.1160607E-02)
number of electron 674.0000010 magnetization 31.1711642
augmentation part 200.0508081 magnetization 23.1975456
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.052937 electrons x Angstroem
Tr[quadrupol] -14449.748986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000082 eV
added-field ion interaction -2.364416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52552E+00 rms(broyden)= 0.52551E+00
rms(prec ) = 0.55075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8110
4.7562 2.2222 2.2403 1.3213 1.3213 0.7489 0.6455 0.6455 0.6581 0.6581
0.4241 0.4241 0.4096 0.3181 0.3181 0.2447 0.2447 0.2197 0.1352 0.1945
0.1945 0.1722 0.1355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.28772735
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -402055.35010786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.11345030
PAW double counting = 65649.34668856 -64026.37145638
entropy T*S EENTRO = -0.02002333
eigenvalues EBANDS = -2321.43932724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.51707884 eV
energy without entropy = -399.49705550 energy(sigma->0) = -399.51040439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13298
total energy-change (2. order) : 0.4497046E+00 (-0.7427966E-02)
number of electron 674.0000010 magnetization 33.3075216
augmentation part 200.1582465 magnetization 24.1038618
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.014491 electrons x Angstroem
Tr[quadrupol] -14449.143815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.647253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59164E+00 rms(broyden)= 0.59153E+00
rms(prec ) = 0.61159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8526
4.7228 3.2516 2.2390 1.3254 1.3254 0.7410 0.6252 0.6252 0.5918 0.5918
0.5689 0.5689 0.4221 0.4221 0.3892 0.3470 0.1352 0.2742 0.2742 0.2407
0.2182 0.1950 0.1921 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.00496644
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -402050.84309574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.56578924
PAW double counting = 65671.10564451 -64048.18570662
entropy T*S EENTRO = -0.01176793
eigenvalues EBANDS = -2327.61917393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.06737428 eV
energy without entropy = -399.05560635 energy(sigma->0) = -399.06345164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13192
total energy-change (2. order) : 0.2825090E+00 (-0.6263484E-02)
number of electron 674.0000010 magnetization 29.7129648
augmentation part 200.1815122 magnetization 19.6728141
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.011949 electrons x Angstroem
Tr[quadrupol] -14448.727031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.533711 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64920E+00 rms(broyden)= 0.64913E+00
rms(prec ) = 0.67378E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8064
4.8483 2.2182 1.4055 1.4055 1.3192 1.3192 0.7104 0.7104 0.6540 0.6540
0.7260 0.4637 0.4637 0.4197 0.4197 0.3924 0.3350 0.1352 0.2680 0.2680
0.2419 0.2180 0.1951 0.1919 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.11851001
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -402052.78320187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.97613450
PAW double counting = 65684.56131354 -64061.63845550
entropy T*S EENTRO = -0.01158759
eigenvalues EBANDS = -2325.92354818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.78486533 eV
energy without entropy = -398.77327774 energy(sigma->0) = -398.78100280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13675
total energy-change (2. order) :-0.7759447E+00 (-0.1338194E-01)
number of electron 674.0000010 magnetization 20.6842724
augmentation part 200.2403420 magnetization 11.8814675
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.019168 electrons x Angstroem
Tr[quadrupol] -14449.361201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.856132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67941E+00 rms(broyden)= 0.67939E+00
rms(prec ) = 0.70235E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9240
6.0038 2.3310 2.3310 2.1506 1.3418 1.3418 0.9500 0.9500 0.6478 0.6478
0.6458 0.5636 0.5636 0.4263 0.4263 0.3684 0.3684 0.1352 0.2833 0.2833
0.2411 0.2411 0.2180 0.1952 0.1916 0.1769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.79608295
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -402046.15786442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.14399760
PAW double counting = 65677.65235750 -64054.82444181
entropy T*S EENTRO = -0.01287086
eigenvalues EBANDS = -2332.07404071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.56080999 eV
energy without entropy = -399.54793913 energy(sigma->0) = -399.55651970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16854
total energy-change (2. order) :-0.2826969E+01 (-0.1093979E+00)
number of electron 674.0000010 magnetization 15.5561472
augmentation part 200.3697184 magnetization 12.1404655
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.158555 electrons x Angstroem
Tr[quadrupol] -14451.659653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000735 eV
added-field ion interaction -3.770282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82341E+00 rms(broyden)= 0.82267E+00
rms(prec ) = 0.86008E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9169
6.1311 2.5150 2.5150 2.1319 1.3569 1.3569 1.0219 1.0219 0.6477 0.6477
0.6039 0.5777 0.5777 0.4266 0.4266 0.3657 0.3657 0.1352 0.2852 0.2852
0.2427 0.2427 0.2180 0.1952 0.1916 0.1770 0.0930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.88120792
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -402042.87462302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.83848137
PAW double counting = 65656.35091714 -64033.87474810
entropy T*S EENTRO = -0.01108876
eigenvalues EBANDS = -2332.61389502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.38777872 eV
energy without entropy = -402.37668996 energy(sigma->0) = -402.38408246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15272
total energy-change (2. order) :-0.9676742E+00 (-0.2610923E-01)
number of electron 674.0000010 magnetization 10.0514048
augmentation part 200.3486355 magnetization 8.2998317
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.163192 electrons x Angstroem
Tr[quadrupol] -14453.116610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000779 eV
added-field ion interaction -10.697212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73574E+00 rms(broyden)= 0.73565E+00
rms(prec ) = 0.78672E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9650
7.2087 2.7792 2.7792 2.1184 1.3857 1.3857 0.9795 0.9795 0.6518 0.6518
0.6695 0.6695 0.6032 0.4308 0.4308 0.3429 0.3429 0.3558 0.3558 0.1352
0.2674 0.2674 0.2413 0.2180 0.2077 0.1953 0.1913 0.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.95423414
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -402051.63344043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.07914094
PAW double counting = 65644.70172729 -64022.48155379
entropy T*S EENTRO = 0.00961244
eigenvalues EBANDS = -2316.90114331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.35545296 eV
energy without entropy = -403.36506541 energy(sigma->0) = -403.35865711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15138
total energy-change (2. order) :-0.1231451E+01 (-0.2289381E-01)
number of electron 674.0000010 magnetization 7.2385735
augmentation part 200.3985725 magnetization 6.3153308
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.218065 electrons x Angstroem
Tr[quadrupol] -14453.799910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001391 eV
added-field ion interaction -18.197877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73704E+00 rms(broyden)= 0.73703E+00
rms(prec ) = 0.78604E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0640
10.3921 2.5924 2.5924 2.1165 1.4852 1.4852 1.0133 1.0133 0.7735 0.7735
0.6472 0.6472 0.6843 0.4608 0.4608 0.4237 0.4237 0.3567 0.3567 0.1352
0.2829 0.2829 0.2569 0.2407 0.2180 0.1952 0.1917 0.1780 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.45295704
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -402045.76621012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.13183376
PAW double counting = 65601.91272874 -63979.86030573
entropy T*S EENTRO = 0.00972423
eigenvalues EBANDS = -2315.38360179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.58690411 eV
energy without entropy = -404.59662835 energy(sigma->0) = -404.59014552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15438
total energy-change (2. order) :-0.1001132E+01 (-0.2445213E-01)
number of electron 674.0000010 magnetization 8.4887408
augmentation part 200.4271186 magnetization 8.1197633
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.324238 electrons x Angstroem
Tr[quadrupol] -14454.450244
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003076 eV
added-field ion interaction -28.992963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69023E+00 rms(broyden)= 0.69022E+00
rms(prec ) = 0.73188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1172
11.9653 2.7021 2.7021 2.1108 1.5917 1.5917 1.1310 1.1310 0.7740 0.7740
0.6467 0.6467 0.6423 0.5464 0.5464 0.4254 0.4254 0.1352 0.3472 0.3183
0.3183 0.3137 0.2846 0.2436 0.2436 0.2179 0.1952 0.1918 0.1776 0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.65618645
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -402049.73179871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.19615973
PAW double counting = 65551.15740188 -63929.39980320
entropy T*S EENTRO = 0.00241991
eigenvalues EBANDS = -2300.38457202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.58803619 eV
energy without entropy = -405.59045610 energy(sigma->0) = -405.58884282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15446
total energy-change (2. order) :-0.3923216E+00 (-0.2342069E-01)
number of electron 674.0000010 magnetization 6.8968664
augmentation part 200.3801587 magnetization 6.2823558
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.405010 electrons x Angstroem
Tr[quadrupol] -14454.709700
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004799 eV
added-field ion interaction -37.423874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58195E+00 rms(broyden)= 0.58194E+00
rms(prec ) = 0.62508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1745
14.0158 2.7787 2.7787 2.0883 1.6883 1.6883 1.1850 1.1850 0.7757 0.7757
0.6471 0.6471 0.6527 0.6527 0.4294 0.4294 0.4387 0.3806 0.3806 0.3821
0.1352 0.3090 0.2596 0.2573 0.2573 0.2354 0.2180 0.1952 0.1917 0.1774
0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.22355295
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -402061.61127207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.38731292
PAW double counting = 65531.75214882 -63910.52035205
entropy T*S EENTRO = 0.00283732
eigenvalues EBANDS = -2279.13055542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.98035777 eV
energy without entropy = -405.98319510 energy(sigma->0) = -405.98130355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14899
total energy-change (2. order) :-0.2644849E+00 (-0.1331909E-01)
number of electron 674.0000010 magnetization 3.8209357
augmentation part 200.3208544 magnetization 3.3739027
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.503764 electrons x Angstroem
Tr[quadrupol] -14455.213496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007424 eV
added-field ion interaction -46.548960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49113E+00 rms(broyden)= 0.49110E+00
rms(prec ) = 0.52072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2370
16.7051 2.6764 2.6764 2.1154 1.7581 1.7581 1.2199 1.2199 0.7927 0.7927
0.6484 0.6484 0.6852 0.6852 0.4635 0.4635 0.4199 0.4199 0.4081 0.3446
0.3446 0.1352 0.2818 0.2818 0.2499 0.2420 0.2180 0.1952 0.1921 0.1882
0.1773 0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.09584107
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -402062.80523064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.68398798
PAW double counting = 65492.20411881 -63871.59054820
entropy T*S EENTRO = 0.00250327
eigenvalues EBANDS = -2267.75148477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.24484272 eV
energy without entropy = -406.24734599 energy(sigma->0) = -406.24567714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14030
total energy-change (2. order) :-0.1904822E+00 (-0.1018018E-01)
number of electron 674.0000010 magnetization 2.1144876
augmentation part 200.3512029 magnetization 2.2189655
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.580794 electrons x Angstroem
Tr[quadrupol] -14455.722961
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009868 eV
added-field ion interaction -51.933862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43693E+00 rms(broyden)= 0.43692E+00
rms(prec ) = 0.45613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3058
19.4885 2.4963 2.4963 2.3169 1.7718 1.7718 1.2990 1.2990 0.9262 0.9262
0.6481 0.6481 0.6503 0.6503 0.6129 0.4690 0.4690 0.4187 0.4187 0.3571
0.3571 0.1352 0.2936 0.2936 0.2648 0.2428 0.2428 0.2179 0.1952 0.1918
0.1776 0.1750 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.70849548
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -402054.92567579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.14016479
PAW double counting = 65443.31605212 -63823.12398501
entropy T*S EENTRO = -0.00054390
eigenvalues EBANDS = -2269.46580240
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.43532494 eV
energy without entropy = -406.43478104 energy(sigma->0) = -406.43514364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12344
total energy-change (2. order) :-0.2925543E+00 (-0.3844952E-02)
number of electron 674.0000010 magnetization 1.9845079
augmentation part 200.3829038 magnetization 2.4667244
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.582666 electrons x Angstroem
Tr[quadrupol] -14455.747822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009932 eV
added-field ion interaction -50.362798 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41095E+00 rms(broyden)= 0.41095E+00
rms(prec ) = 0.42673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3091
20.2413 2.4062 2.4062 2.4622 1.7880 1.7880 1.3766 1.3766 0.9603 0.9603
0.6479 0.6479 0.6566 0.6566 0.6765 0.4758 0.4758 0.4207 0.4207 0.3648
0.3648 0.1352 0.3374 0.3174 0.2623 0.2623 0.2569 0.2403 0.2180 0.1952
0.1917 0.1777 0.1750 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.27949560
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -402041.71692870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.61026919
PAW double counting = 65411.57712250 -63791.49508323
entropy T*S EENTRO = 0.00063895
eigenvalues EBANDS = -2283.89936332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.72787925 eV
energy without entropy = -406.72851821 energy(sigma->0) = -406.72809224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11138
total energy-change (2. order) :-0.4151454E+00 (-0.1585775E-02)
number of electron 674.0000010 magnetization 1.4053209
augmentation part 200.1720923 magnetization 1.3956862
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.570440 electrons x Angstroem
Tr[quadrupol] -14455.579063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009520 eV
added-field ion interaction -47.604049 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50012E+00 rms(broyden)= 0.49989E+00
rms(prec ) = 0.50195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3038
21.1956 2.3332 2.3332 2.3009 1.9146 1.9146 1.3135 1.3135 0.9603 0.9603
0.6476 0.6476 0.6949 0.6949 0.6236 0.4988 0.4489 0.4489 0.4293 0.4293
0.3959 0.3324 0.1352 0.2978 0.2803 0.2803 0.2428 0.2428 0.2180 0.1952
0.1918 0.1993 0.1770 0.1731 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.03865680
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -402032.65361754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.04950801
PAW double counting = 65394.42250678 -63774.41792598
entropy T*S EENTRO = 0.00208845
eigenvalues EBANDS = -2295.50021090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.14302462 eV
energy without entropy = -407.14511307 energy(sigma->0) = -407.14372077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10724
total energy-change (2. order) :-0.2932001E+00 (-0.8055614E-03)
number of electron 674.0000010 magnetization 1.1023454
augmentation part 200.3656686 magnetization 1.6099666
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.538230 electrons x Angstroem
Tr[quadrupol] -14455.478888
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008475 eV
added-field ion interaction -43.310193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36717E+00 rms(broyden)= 0.36703E+00
rms(prec ) = 0.38050E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3060
21.5813 2.2806 2.2806 2.2251 2.1744 2.1744 1.2561 1.2561 0.9617 0.9617
0.8543 0.8543 0.6475 0.6475 0.5696 0.5696 0.5127 0.5127 0.4232 0.4232
0.4047 0.3438 0.3438 0.1352 0.2861 0.2861 0.2579 0.2385 0.2385 0.2178
0.1916 0.1952 0.1956 0.1776 0.1744 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.33355700
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -402023.10698401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.78822587
PAW double counting = 65400.70950880 -63780.65180418
entropy T*S EENTRO = -0.00021550
eigenvalues EBANDS = -2309.42448245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.43622471 eV
energy without entropy = -407.43600922 energy(sigma->0) = -407.43615288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12494
total energy-change (2. order) :-0.4643138E+00 (-0.4233571E-02)
number of electron 674.0000010 magnetization 1.3375489
augmentation part 200.1358320 magnetization 1.2987770
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.502507 electrons x Angstroem
Tr[quadrupol] -14454.966589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007387 eV
added-field ion interaction -38.936381 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50329E+00 rms(broyden)= 0.50293E+00
rms(prec ) = 0.50845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3064
21.8954 2.2903 2.2903 2.3395 2.3395 2.1002 1.2865 1.2865 1.0133 1.0133
0.8913 0.8913 0.6480 0.6480 0.6490 0.6490 0.5895 0.4636 0.4636 0.4209
0.4209 0.3603 0.3603 0.1352 0.3000 0.3000 0.2806 0.2476 0.2476 0.2404
0.2180 0.1952 0.1917 0.1776 0.1752 0.1653 0.1532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.70845715
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -402003.19168380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.18900407
PAW double counting = 65382.68971706 -63762.84064600
entropy T*S EENTRO = 0.00171700
eigenvalues EBANDS = -2333.37307372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.90053848 eV
energy without entropy = -407.90225548 energy(sigma->0) = -407.90111081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12315
total energy-change (2. order) :-0.4112734E+00 (-0.4930325E-02)
number of electron 674.0000010 magnetization 1.6645276
augmentation part 200.1218028 magnetization 1.5385768
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.473113 electrons x Angstroem
Tr[quadrupol] -14454.424852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006548 eV
added-field ion interaction -35.247224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43049E+00 rms(broyden)= 0.43042E+00
rms(prec ) = 0.43958E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2969
22.0398 2.2842 2.2842 2.3966 2.3966 2.2013 1.3369 1.3369 1.0737 1.0737
0.8674 0.8674 0.6481 0.6481 0.6768 0.6768 0.6417 0.4430 0.4430 0.4165
0.4165 0.3808 0.3808 0.3249 0.3249 0.1352 0.2703 0.2703 0.2591 0.2360
0.2360 0.2179 0.1952 0.1917 0.1773 0.1773 0.1717 0.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.39845331
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401988.78132363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.78699379
PAW double counting = 65385.65483722 -63765.90545293
entropy T*S EENTRO = 0.00250857
eigenvalues EBANDS = -2351.38379794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.31181185 eV
energy without entropy = -408.31432042 energy(sigma->0) = -408.31264804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11988
total energy-change (2. order) :-0.1492236E+00 (-0.3291802E-02)
number of electron 674.0000010 magnetization 1.6119107
augmentation part 200.1129679 magnetization 1.4114014
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.446983 electrons x Angstroem
Tr[quadrupol] -14453.871986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005845 eV
added-field ion interaction -33.300503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35753E+00 rms(broyden)= 0.35751E+00
rms(prec ) = 0.37099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
22.2231 2.4680 2.4680 2.4008 2.2678 2.2678 1.3422 1.3422 1.1408 1.1408
0.8822 0.8822 0.6479 0.6479 0.6841 0.6841 0.6538 0.5276 0.4522 0.4522
0.4195 0.4195 0.3759 0.3759 0.1352 0.3159 0.2829 0.2829 0.2569 0.2388
0.2388 0.2176 0.2140 0.1952 0.1917 0.1776 0.1751 0.1655 0.1579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.34587745
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401977.21659461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.64646838
PAW double counting = 65386.45182059 -63766.73053367
entropy T*S EENTRO = 0.00173462
eigenvalues EBANDS = -2364.87577792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.46103540 eV
energy without entropy = -408.46277002 energy(sigma->0) = -408.46161361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11377
total energy-change (2. order) :-0.4426543E-01 (-0.1256841E-02)
number of electron 674.0000010 magnetization 0.9502429
augmentation part 200.1118201 magnetization 0.7453689
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.423080 electrons x Angstroem
Tr[quadrupol] -14453.479151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005237 eV
added-field ion interaction -30.257391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31167E+00 rms(broyden)= 0.31166E+00
rms(prec ) = 0.32701E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3156
22.8124 2.6861 2.6861 2.6064 2.2961 2.2961 1.2805 1.2805 1.2809 1.2809
0.9549 0.9549 0.6478 0.6478 0.7248 0.7248 0.6758 0.6758 0.4793 0.4793
0.4206 0.4206 0.3885 0.3660 0.3660 0.1352 0.2895 0.2895 0.2864 0.2530
0.2407 0.2407 0.2179 0.1952 0.1917 0.1776 0.1754 0.1666 0.1666 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.38959802
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401965.81958571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57743684
PAW double counting = 65383.96198174 -63764.23396060
entropy T*S EENTRO = 0.00213510
eigenvalues EBANDS = -2379.29887599
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.50530083 eV
energy without entropy = -408.50743594 energy(sigma->0) = -408.50601253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11718
total energy-change (2. order) :-0.4068267E-01 (-0.1125932E-02)
number of electron 674.0000010 magnetization 0.8242009
augmentation part 200.1303317 magnetization 0.7199606
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.378781 electrons x Angstroem
Tr[quadrupol] -14452.864168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004197 eV
added-field ion interaction -25.959107 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26857E+00 rms(broyden)= 0.26857E+00
rms(prec ) = 0.28390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3221
22.9929 3.1405 3.1405 2.3248 2.3248 2.3221 1.3730 1.3730 1.1963 1.1963
0.9922 0.9922 0.8457 0.8457 0.6479 0.6479 0.6428 0.6428 0.5489 0.4639
0.4639 0.4186 0.4186 0.3710 0.3710 0.3326 0.1352 0.2858 0.2858 0.2850
0.2523 0.2399 0.2399 0.2179 0.1952 0.1917 0.1776 0.1763 0.1720 0.1649
0.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.68892109
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401946.06920372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.47864824
PAW double counting = 65384.38555513 -63764.61087631
entropy T*S EENTRO = 0.00189619
eigenvalues EBANDS = -2403.33689388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.54598351 eV
energy without entropy = -408.54787969 energy(sigma->0) = -408.54661557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12204
total energy-change (2. order) :-0.3872423E-01 (-0.2021883E-02)
number of electron 674.0000010 magnetization 1.3344797
augmentation part 200.1526072 magnetization 1.2465606
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.316871 electrons x Angstroem
Tr[quadrupol] -14452.079259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002937 eV
added-field ion interaction -18.879991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20335E+00 rms(broyden)= 0.20335E+00
rms(prec ) = 0.21968E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3067
22.6207 3.4409 3.4409 2.3120 2.3120 2.1304 1.4688 1.4688 1.1646 1.1646
0.9962 0.9962 0.8303 0.8303 0.6479 0.6479 0.6827 0.6470 0.6470 0.4555
0.4555 0.4596 0.4182 0.4182 0.3703 0.3703 0.1352 0.3076 0.2884 0.2884
0.2811 0.2514 0.2404 0.2404 0.2179 0.1952 0.1917 0.1776 0.1758 0.1700
0.1649 0.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.76929707
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401923.49662054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.39838029
PAW double counting = 65403.63435681 -63783.83916768
entropy T*S EENTRO = 0.00214843
eigenvalues EBANDS = -2432.96907188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.58470774 eV
energy without entropy = -408.58685617 energy(sigma->0) = -408.58542388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11635
total energy-change (2. order) :-0.3941263E-01 (-0.1177922E-02)
number of electron 674.0000010 magnetization 1.3934435
augmentation part 200.1573349 magnetization 1.2123242
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.270955 electrons x Angstroem
Tr[quadrupol] -14451.390520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002148 eV
added-field ion interaction -15.335746 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16626E+00 rms(broyden)= 0.16626E+00
rms(prec ) = 0.18348E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3064
22.4641 3.7261 3.7261 2.3150 2.3150 2.0722 1.5069 1.5069 1.2487 1.2487
1.0196 1.0196 0.8565 0.8565 0.6479 0.6479 0.7151 0.7151 0.6232 0.6232
0.4633 0.4633 0.4189 0.4189 0.3719 0.3719 0.3430 0.1352 0.3014 0.2886
0.2886 0.2700 0.2519 0.2399 0.2399 0.2179 0.1952 0.1917 0.1776 0.1759
0.1707 0.1649 0.1591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.31433165
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401909.57814999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.34640432
PAW double counting = 65424.60456780 -63804.80479695
entropy T*S EENTRO = 0.00221536
eigenvalues EBANDS = -2450.42466232
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.62412037 eV
energy without entropy = -408.62633573 energy(sigma->0) = -408.62485883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11878
total energy-change (2. order) :-0.7264916E-01 (-0.8671500E-03)
number of electron 674.0000010 magnetization 0.9710038
augmentation part 200.1758430 magnetization 0.7760215
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.219958 electrons x Angstroem
Tr[quadrupol] -14450.678688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001415 eV
added-field ion interaction -11.136808 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13474E+00 rms(broyden)= 0.13474E+00
rms(prec ) = 0.14975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3055
22.5773 3.8600 3.8600 2.3284 2.3284 2.0285 1.5602 1.5602 1.3597 1.3597
1.0498 1.0498 0.8787 0.8787 0.6480 0.6480 0.7269 0.7269 0.6375 0.6375
0.4629 0.4629 0.4670 0.4186 0.4186 0.3664 0.3664 0.3306 0.1352 0.2957
0.2846 0.2846 0.2572 0.2512 0.2404 0.2404 0.2179 0.1952 0.1917 0.1776
0.1759 0.1705 0.1649 0.1592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.51400250
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401892.09596250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.25382551
PAW double counting = 65443.13899516 -63823.30230692
entropy T*S EENTRO = 0.00217297
eigenvalues EBANDS = -2472.12346601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.69676953 eV
energy without entropy = -408.69894250 energy(sigma->0) = -408.69749385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12216
total energy-change (2. order) :-0.6422157E-01 (-0.9011222E-03)
number of electron 674.0000010 magnetization 0.5297900
augmentation part 200.2090177 magnetization 0.4094354
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.167154 electrons x Angstroem
Tr[quadrupol] -14450.022643
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000817 eV
added-field ion interaction -6.967104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93878E-01 rms(broyden)= 0.93862E-01
rms(prec ) = 0.10472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3245
22.4911 3.8740 2.3532 2.3532 2.7169 1.8362 1.8362 1.6651 1.0126 1.0126
0.9767 0.9767 0.7994 0.7994 0.6303 0.5638 0.5638 0.4863 0.4863 0.4963
0.1116 0.4275 0.3526 0.3526 0.3697 0.3060 0.3060 0.3100 0.1633 0.1650
0.1722 0.1761 0.1824 0.1903 0.1967 0.2797 0.2493 0.2493 0.2436 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.68430357
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401872.50510922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.15468997
PAW double counting = 65456.56648251 -63836.70683257
entropy T*S EENTRO = 0.00184565
eigenvalues EBANDS = -2495.87234077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.76099110 eV
energy without entropy = -408.76283675 energy(sigma->0) = -408.76160632
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14569
total energy-change (2. order) :-0.1328294E+00 (-0.3094098E-02)
number of electron 674.0000010 magnetization 0.6401928
augmentation part 200.5379861 magnetization 0.7650295
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.006123 electrons x Angstroem
Tr[quadrupol] -14447.828639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.218688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33135E+00 rms(broyden)= 0.33075E+00
rms(prec ) = 0.36647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3157
22.4034 4.6939 2.3579 2.3579 2.5711 1.9775 1.9775 1.4045 1.0183 1.0183
0.9669 0.9669 0.7609 0.7609 0.7777 0.5008 0.5008 0.5594 0.5594 0.4919
0.4439 0.1075 0.3574 0.3574 0.3745 0.2806 0.2806 0.3079 0.1648 0.1648
0.1744 0.1763 0.1903 0.1988 0.2157 0.2157 0.2841 0.2751 0.2550 0.2479
0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.43353677
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401817.60949703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.94295585
PAW double counting = 65490.16071643 -63870.42004211
entropy T*S EENTRO = -0.00111464
eigenvalues EBANDS = -2557.31634549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.89382046 eV
energy without entropy = -408.89270582 energy(sigma->0) = -408.89344891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11912
total energy-change (2. order) : 0.4586984E-01 (-0.6167943E-03)
number of electron 674.0000010 magnetization 0.5655932
augmentation part 200.4416942 magnetization 0.3485759
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.001993 electrons x Angstroem
Tr[quadrupol] -14447.268603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.154411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20321E+00 rms(broyden)= 0.20307E+00
rms(prec ) = 0.22166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3210
22.5228 5.7179 2.6583 2.3452 2.3452 1.8790 1.8790 1.1516 1.1516 1.0271
1.0271 0.9663 0.9663 0.7073 0.7073 0.4309 0.4309 0.5853 0.5853 0.4323
0.4323 0.4941 0.4384 0.1068 0.3593 0.3593 0.3524 0.3111 0.2909 0.2909
0.1646 0.1649 0.1745 0.1763 0.1962 0.1962 0.1903 0.2777 0.2440 0.2440
0.2526 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.80663585
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401807.54202604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.92611455
PAW double counting = 65487.41551735 -63867.65890586
entropy T*S EENTRO = 0.00110941
eigenvalues EBANDS = -2567.71236564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.84795062 eV
energy without entropy = -408.84906002 energy(sigma->0) = -408.84832042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11752
total energy-change (2. order) :-0.2459735E-01 (-0.5703111E-03)
number of electron 674.0000010 magnetization 0.5603444
augmentation part 200.5815340 magnetization -0.1151141
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.012418 electrons x Angstroem
Tr[quadrupol] -14446.796508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 1.184500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41276E+00 rms(broyden)= 0.41248E+00
rms(prec ) = 0.44280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2930
22.4341 5.5912 2.3678 2.3678 2.6251 1.9353 1.9353 1.1864 1.1864 1.0265
1.0265 0.9609 0.9609 0.7298 0.7298 0.0982 0.5765 0.5765 0.5153 0.5153
0.4948 0.3391 0.3391 0.4020 0.3839 0.3839 0.1135 0.3215 0.3215 0.3094
0.3094 0.1647 0.1647 0.1747 0.1763 0.1903 0.1973 0.2006 0.2779 0.2539
0.2428 0.2428 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.83672050
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401796.46747172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.90836720
PAW double counting = 65488.99000063 -63869.21581001
entropy T*S EENTRO = 0.00040529
eigenvalues EBANDS = -2579.84072961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.87254797 eV
energy without entropy = -408.87295325 energy(sigma->0) = -408.87268306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10543
total energy-change (2. order) : 0.3720384E-01 (-0.8573003E-04)
number of electron 674.0000010 magnetization 0.4959669
augmentation part 200.5706389 magnetization -0.1329640
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.008780 electrons x Angstroem
Tr[quadrupol] -14446.787103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.916111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39464E+00 rms(broyden)= 0.39464E+00
rms(prec ) = 0.42388E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2803
22.3309 5.7754 2.3799 2.3799 2.6263 1.9481 1.9481 1.3669 1.0238 1.0238
1.0827 0.9531 0.9531 0.2835 0.7484 0.7484 0.5604 0.5604 0.5772 0.5772
0.4976 0.3708 0.3708 0.4197 0.3735 0.3735 0.1145 0.2989 0.2989 0.3223
0.3113 0.1589 0.1649 0.1711 0.1711 0.1774 0.1905 0.1987 0.2287 0.2778
0.2448 0.2448 0.2548 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.56833464
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401796.36126126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93641151
PAW double counting = 65488.33704452 -63868.56616960
entropy T*S EENTRO = 0.00001264
eigenvalues EBANDS = -2579.66568634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.83534413 eV
energy without entropy = -408.83535676 energy(sigma->0) = -408.83534834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10920
total energy-change (2. order) :-0.1620817E-01 (-0.7626145E-04)
number of electron 674.0000010 magnetization -0.1875845
augmentation part 200.5971569 magnetization -0.7557792
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.017689 electrons x Angstroem
Tr[quadrupol] -14446.693427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 1.951122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40790E+00 rms(broyden)= 0.40789E+00
rms(prec ) = 0.44183E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1405
17.8188 3.8154 2.3192 1.9498 1.9498 1.5244 1.5244 1.1755 1.1755 0.4660
0.7979 0.7979 0.8651 0.8651 0.6883 0.6883 0.5935 0.5935 0.5001 0.5001
0.4145 0.4145 0.1097 0.3784 0.2779 0.2779 0.1510 0.1647 0.1647 0.1913
0.1766 0.1808 0.3088 0.2772 0.2772 0.2785 0.2280 0.2528 0.2408 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.60333837
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401792.18101184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.90620131
PAW double counting = 65485.39631673 -63865.63320498
entropy T*S EENTRO = 0.00053726
eigenvalues EBANDS = -2584.85969892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.85155230 eV
energy without entropy = -408.85208956 energy(sigma->0) = -408.85173138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13835
total energy-change (2. order) :-0.2806218E-01 (-0.8233667E-03)
number of electron 674.0000010 magnetization -0.0318771
augmentation part 200.7325991 magnetization 0.3670196
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.045994 electrons x Angstroem
Tr[quadrupol] -14446.814145
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction 3.152129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51736E+00 rms(broyden)= 0.51690E+00
rms(prec ) = 0.57855E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1254
17.9662 3.3811 1.9973 1.8075 1.8075 1.7479 1.7479 1.2101 1.2101 0.4802
1.1458 0.9596 0.9596 0.7383 0.7383 0.7341 0.5855 0.5855 0.5136 0.5136
0.3417 0.3417 0.4048 0.4048 0.3674 0.1308 0.1308 0.3093 0.2839 0.2839
0.1988 0.1895 0.1647 0.1651 0.1715 0.1781 0.2784 0.2290 0.2525 0.2400
0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.80429299
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401789.58961876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87213018
PAW double counting = 65477.73191824 -63857.99973822
entropy T*S EENTRO = -0.00099851
eigenvalues EBANDS = -2588.61357016
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.87961447 eV
energy without entropy = -408.87861596 energy(sigma->0) = -408.87928164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12394
total energy-change (2. order) : 0.3554343E-01 (-0.3643154E-03)
number of electron 674.0000010 magnetization 0.3212055
augmentation part 200.4539347 magnetization 0.6438877
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.013185 electrons x Angstroem
Tr[quadrupol] -14446.962046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 1.257634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20589E+00 rms(broyden)= 0.20533E+00
rms(prec ) = 0.22403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1445
17.6075 5.2474 2.0974 2.0974 1.8033 1.8033 1.5476 1.5476 0.4713 1.0480
1.0480 0.8271 0.8271 0.7512 0.7512 0.6966 0.5912 0.5912 0.5042 0.5042
0.3783 0.3783 0.4114 0.3808 0.3808 0.1315 0.1315 0.3021 0.3021 0.2980
0.2980 0.1650 0.1650 0.1735 0.1783 0.1899 0.2073 0.2257 0.2732 0.2523
0.2399 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.90985472
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401795.97555674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.85450643
PAW double counting = 65473.64273982 -63853.90758736
entropy T*S EENTRO = 0.00005516
eigenvalues EBANDS = -2580.28405284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.84407105 eV
energy without entropy = -408.84412620 energy(sigma->0) = -408.84408943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13527
total energy-change (2. order) :-0.1457057E+00 (-0.4345081E-03)
number of electron 674.0000010 magnetization 0.1686904
augmentation part 200.5012158 magnetization 0.3318972
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.035568 electrons x Angstroem
Tr[quadrupol] -14446.398438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction 3.711077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25476E+00 rms(broyden)= 0.25475E+00
rms(prec ) = 0.28024E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1478
17.7652 5.3595 2.4490 1.8975 1.8975 1.8004 1.8004 1.1421 1.1421 1.1283
1.1283 0.4745 0.6538 0.6538 0.7291 0.7291 0.6077 0.6077 0.5863 0.5863
0.4490 0.4490 0.4226 0.4226 0.1310 0.1310 0.3803 0.3252 0.3252 0.1716
0.1646 0.1651 0.1779 0.1892 0.2031 0.3069 0.2774 0.2774 0.2806 0.2279
0.2542 0.2400 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.36326548
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401785.50396232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72078531
PAW double counting = 65481.72742577 -63861.97792273
entropy T*S EENTRO = 0.00019631
eigenvalues EBANDS = -2593.23553432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.98977674 eV
energy without entropy = -408.98997305 energy(sigma->0) = -408.98984218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11843
total energy-change (2. order) :-0.2183413E-01 (-0.1794704E-03)
number of electron 674.0000010 magnetization 0.0811721
augmentation part 200.4114250 magnetization 0.2723200
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.022951 electrons x Angstroem
Tr[quadrupol] -14446.419140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 2.531623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14523E+00 rms(broyden)= 0.14512E+00
rms(prec ) = 0.15787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1608
17.7141 6.0095 2.5794 1.8933 1.8933 1.7879 1.7879 1.2714 1.2714 1.1475
0.4562 0.8898 0.8898 0.8448 0.8448 0.7269 0.7269 0.6029 0.6029 0.5695
0.3902 0.3902 0.4516 0.4384 0.1325 0.1325 0.3905 0.3905 0.3725 0.1716
0.1646 0.1651 0.1783 0.1887 0.2042 0.3090 0.2824 0.2824 0.2870 0.2275
0.2746 0.2536 0.2447 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.18383258
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401786.75554230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67589911
PAW double counting = 65473.52767688 -63853.77673707
entropy T*S EENTRO = 0.00107921
eigenvalues EBANDS = -2590.78378905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.01161087 eV
energy without entropy = -409.01269008 energy(sigma->0) = -409.01197061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12191
total energy-change (2. order) :-0.6124103E-01 (-0.1550430E-03)
number of electron 674.0000010 magnetization 0.3375999
augmentation part 200.3674115 magnetization 0.4941575
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.012106 electrons x Angstroem
Tr[quadrupol] -14446.390999
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 1.371438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85743E-01 rms(broyden)= 0.85661E-01
rms(prec ) = 0.92698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0008
7.9427 7.9427 1.8370 1.8370 2.0007 2.0007 1.4249 1.3024 1.3024 1.0993
1.0993 0.2183 0.6860 0.6860 0.6847 0.5899 0.5899 0.5470 0.5470 0.5602
0.4519 0.4519 0.0871 0.0871 0.3671 0.3671 0.3328 0.1649 0.1653 0.1760
0.1793 0.1909 0.2983 0.2983 0.2790 0.2510 0.2510 0.2542 0.2367 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.02365939
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401787.86767844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.61404088
PAW double counting = 65468.01887119 -63848.26178944
entropy T*S EENTRO = 0.00164793
eigenvalues EBANDS = -2588.51757317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.07285190 eV
energy without entropy = -409.07449983 energy(sigma->0) = -409.07340121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12721
total energy-change (2. order) :-0.4670790E-01 (-0.2901100E-03)
number of electron 674.0000010 magnetization 0.2746656
augmentation part 200.3054579 magnetization 0.2435599
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 -0.001545 electrons x Angstroem
Tr[quadrupol] -14446.298850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.174996 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22427E-01 rms(broyden)= 0.21671E-01
rms(prec ) = 0.24770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0222
8.5504 8.5504 1.8650 1.8650 1.9881 1.9881 1.4205 1.2931 1.2931 0.9923
0.9923 0.9000 0.2171 0.7174 0.7174 0.6194 0.6194 0.6457 0.6457 0.5650
0.4541 0.4541 0.0871 0.0871 0.4118 0.3838 0.1647 0.1653 0.1757 0.1793
0.1909 0.3227 0.2962 0.2962 0.2550 0.2550 0.2837 0.2368 0.2542 0.2430
0.2698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.47722914
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401790.03072198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58286638
PAW double counting = 65467.66553970 -63847.90002130
entropy T*S EENTRO = 0.00174508
eigenvalues EBANDS = -2584.83216659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.11955980 eV
energy without entropy = -409.12130488 energy(sigma->0) = -409.12014150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11755
total energy-change (2. order) :-0.5488481E-01 (-0.9841632E-04)
number of electron 674.0000010 magnetization 0.0554918
augmentation part 200.3182237 magnetization 0.0386671
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.009287 electrons x Angstroem
Tr[quadrupol] -14446.160699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.691904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26486E-01 rms(broyden)= 0.26477E-01
rms(prec ) = 0.28593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0502
9.0236 9.0236 2.1800 2.1800 1.8208 1.8208 1.3439 1.3439 1.3676 1.1549
1.1549 1.1008 0.2171 0.7730 0.6368 0.6368 0.6457 0.6457 0.5814 0.5814
0.5653 0.0874 0.0874 0.4109 0.3847 0.3847 0.3524 0.3524 0.1649 0.1655
0.1758 0.1794 0.1913 0.3084 0.2232 0.2963 0.2782 0.2782 0.2377 0.2531
0.2531 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.34412664
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401786.63339029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.52901098
PAW double counting = 65466.31152651 -63846.54501452
entropy T*S EENTRO = 0.00235739
eigenvalues EBANDS = -2589.09903109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.17444461 eV
energy without entropy = -409.17680200 energy(sigma->0) = -409.17523041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11791
total energy-change (2. order) :-0.4491225E-01 (-0.8539031E-04)
number of electron 674.0000010 magnetization -0.0577054
augmentation part 200.3294800 magnetization -0.0048791
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.001765 electrons x Angstroem
Tr[quadrupol] -14446.115545
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.099920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37313E-01 rms(broyden)= 0.37297E-01
rms(prec ) = 0.40689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0878
9.9272 9.9272 2.1790 2.1790 1.8295 1.8295 1.7907 1.3829 1.2474 1.2474
0.9647 0.9647 0.2189 0.9077 0.6033 0.6033 0.6946 0.6946 0.6974 0.5908
0.5908 0.0849 0.0849 0.4452 0.4452 0.4001 0.4001 0.3416 0.1648 0.1655
0.1756 0.1793 0.1914 0.2016 0.3038 0.3038 0.2885 0.2765 0.2600 0.2600
0.2356 0.2444 0.2539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.75214538
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401785.05664573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.48366259
PAW double counting = 65462.40989422 -63842.64513870
entropy T*S EENTRO = 0.00250310
eigenvalues EBANDS = -2590.08174750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.21935687 eV
energy without entropy = -409.22185997 energy(sigma->0) = -409.22019123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11327
total energy-change (2. order) :-0.1745444E-01 (-0.4671697E-04)
number of electron 674.0000010 magnetization -0.0478777
augmentation part 200.3374902 magnetization 0.0519103
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.002209 electrons x Angstroem
Tr[quadrupol] -14446.056773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.105236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47101E-01 rms(broyden)= 0.47088E-01
rms(prec ) = 0.51281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0965
10.2529 10.2529 2.1948 2.1948 1.8219 1.8219 1.9739 1.2764 1.2764 1.3808
1.0713 0.9537 0.9537 0.2190 0.8164 0.6169 0.6169 0.6539 0.6539 0.6128
0.5056 0.5056 0.0850 0.0850 0.4101 0.4101 0.4318 0.3818 0.3394 0.1649
0.1655 0.1760 0.1792 0.1919 0.1919 0.3077 0.2987 0.2859 0.2776 0.2344
0.2511 0.2511 0.2543 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.54698947
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401783.23767716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.46038621
PAW double counting = 65461.79393933 -63842.03653233
entropy T*S EENTRO = 0.00245497
eigenvalues EBANDS = -2591.68234155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.23681131 eV
energy without entropy = -409.23926628 energy(sigma->0) = -409.23762963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8964
total energy-change (2. order) :-0.1922328E-02 (-0.8512970E-05)
number of electron 674.0000010 magnetization -0.0454017
augmentation part 200.3313340 magnetization 0.0444787
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.001260 electrons x Angstroem
Tr[quadrupol] -14446.040011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.101362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38790E-01 rms(broyden)= 0.38789E-01
rms(prec ) = 0.42226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9688
9.1836 5.6806 2.2191 1.4518 1.4518 1.6034 1.5509 1.5509 1.1162 1.1162
1.0207 1.0207 0.2209 0.6067 0.6067 0.7136 0.7136 0.6898 0.0488 0.5220
0.5220 0.4438 0.4438 0.4647 0.1083 0.3788 0.1645 0.1657 0.1771 0.1817
0.1899 0.3139 0.3062 0.2496 0.2496 0.2876 0.2734 0.2618 0.2377 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.55086336
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401783.70018061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.45920241
PAW double counting = 65462.41898120 -63842.66338453
entropy T*S EENTRO = 0.00247501
eigenvalues EBANDS = -2591.22266025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.23873364 eV
energy without entropy = -409.24120865 energy(sigma->0) = -409.23955864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9867
total energy-change (2. order) :-0.1861230E-02 (-0.1270688E-04)
number of electron 674.0000010 magnetization -0.0999704
augmentation part 200.3194918 magnetization -0.0190553
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.010783 electrons x Angstroem
Tr[quadrupol] -14446.080346
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.674637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26614E-01 rms(broyden)= 0.26605E-01
rms(prec ) = 0.29469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9665
9.6258 5.4378 2.2306 1.9593 1.4679 1.4679 1.4176 1.4176 1.1320 1.1320
1.0132 1.0132 0.2213 0.8209 0.6107 0.6107 0.6849 0.6849 0.0392 0.5073
0.5073 0.5123 0.5123 0.4766 0.1029 0.3659 0.3659 0.1646 0.1657 0.1909
0.1817 0.1781 0.3147 0.3062 0.2876 0.2738 0.2623 0.2368 0.2368 0.2380
0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.97758546
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401784.93557855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.46148584
PAW double counting = 65463.50662298 -63843.75109560
entropy T*S EENTRO = 0.00233003
eigenvalues EBANDS = -2589.41791478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24059487 eV
energy without entropy = -409.24292490 energy(sigma->0) = -409.24137154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8246
total energy-change (2. order) :-0.1246989E-02 (-0.4870465E-05)
number of electron 674.0000010 magnetization -0.1013280
augmentation part 200.3197218 magnetization -0.0057902
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.015097 electrons x Angstroem
Tr[quadrupol] -14446.110991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.854482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26571E-01 rms(broyden)= 0.26570E-01
rms(prec ) = 0.29290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9696
9.7453 5.4322 2.3676 1.8225 1.8225 1.5185 1.5185 1.1628 1.1628 1.0327
1.0327 1.1055 1.0417 0.2150 0.6034 0.6034 0.7412 0.7412 0.5988 0.0365
0.5275 0.5275 0.4839 0.4839 0.0899 0.3874 0.3874 0.3208 0.1644 0.1656
0.1776 0.1825 0.1903 0.3049 0.2253 0.2253 0.2865 0.2713 0.2713 0.2409
0.2454 0.2569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.79773637
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401785.35917108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.46176143
PAW double counting = 65463.37424312 -63843.61945169
entropy T*S EENTRO = 0.00233984
eigenvalues EBANDS = -2588.81526961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24184185 eV
energy without entropy = -409.24418170 energy(sigma->0) = -409.24262180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6903
total energy-change (2. order) : 0.4438660E-03 (-0.1564087E-05)
number of electron 674.0000010 magnetization -0.0885423
augmentation part 200.3156923 magnetization -0.0000222
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.018122 electrons x Angstroem
Tr[quadrupol] -14446.139325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -0.971605 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21389E-01 rms(broyden)= 0.21386E-01
rms(prec ) = 0.23737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9800
9.8833 5.5848 2.2387 2.0772 2.0772 1.4875 1.4875 1.2706 1.2340 1.1144
1.1144 1.0245 1.0245 0.2148 0.7871 0.7871 0.6155 0.6155 0.6615 0.5141
0.5141 0.4956 0.4956 0.0374 0.4166 0.4166 0.0939 0.3750 0.3219 0.3053
0.1656 0.1648 0.1795 0.1795 0.1894 0.1894 0.2177 0.2889 0.2733 0.2435
0.2435 0.2613 0.2566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.68061064
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401785.94929839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.46376559
PAW double counting = 65463.79903716 -63844.04482879
entropy T*S EENTRO = 0.00228342
eigenvalues EBANDS = -2588.10893737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24139799 eV
energy without entropy = -409.24368141 energy(sigma->0) = -409.24215913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6995
total energy-change (2. order) : 0.1433856E-03 (-0.2289020E-05)
number of electron 674.0000010 magnetization -0.0915707
augmentation part 200.3093837 magnetization -0.0147324
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.022645 electrons x Angstroem
Tr[quadrupol] -14446.192485
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -1.146553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12558E-01 rms(broyden)= 0.12545E-01
rms(prec ) = 0.14111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9898
10.1313 5.6301 2.3680 1.9757 1.9757 2.0298 1.5334 1.5334 1.0853 1.0853
1.0005 1.0005 0.9138 0.9138 0.2130 0.8754 0.6700 0.6700 0.6622 0.0293
0.5569 0.5569 0.5003 0.5003 0.4338 0.4338 0.1009 0.3757 0.3510 0.1781
0.1781 0.1650 0.1650 0.1793 0.1897 0.3133 0.3023 0.2831 0.2736 0.2608
0.2415 0.2415 0.2517 0.2232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.50565749
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401787.08559562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.46587700
PAW double counting = 65463.82563133 -63844.07322843
entropy T*S EENTRO = 0.00213116
eigenvalues EBANDS = -2586.79769729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24125460 eV
energy without entropy = -409.24338576 energy(sigma->0) = -409.24196499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7615
total energy-change (2. order) :-0.3830701E-03 (-0.3453401E-05)
number of electron 674.0000010 magnetization -0.0995346
augmentation part 200.3059588 magnetization -0.0281788
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.026993 electrons x Angstroem
Tr[quadrupol] -14446.245145
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction -1.366690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68241E-02 rms(broyden)= 0.68100E-02
rms(prec ) = 0.72835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9593
8.7866 5.5039 1.5140 1.5140 1.9213 1.9213 1.7173 1.7173 1.0920 1.0920
0.9099 0.9099 0.1999 0.7141 0.6895 0.6895 0.5472 0.5472 0.6236 0.0302
0.4921 0.4921 0.4505 0.4505 0.1105 0.3759 0.1794 0.1794 0.1652 0.1652
0.1800 0.3407 0.3000 0.3085 0.2822 0.2742 0.2534 0.2534 0.2371 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.28551373
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401788.17200557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.46778202
PAW double counting = 65463.37240265 -63843.62098304
entropy T*S EENTRO = 0.00201268
eigenvalues EBANDS = -2585.49232990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24163767 eV
energy without entropy = -409.24365035 energy(sigma->0) = -409.24230857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7122
total energy-change (2. order) :-0.6593305E-03 (-0.2215282E-05)
number of electron 674.0000010 magnetization -0.0962485
augmentation part 200.3029134 magnetization -0.0255618
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.030947 electrons x Angstroem
Tr[quadrupol] -14446.300141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction -1.566873 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32133E-02 rms(broyden)= 0.31968E-02
rms(prec ) = 0.32945E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9738
9.6474 5.5174 1.9191 1.9191 1.7820 1.7820 1.5367 1.5367 1.0940 1.0940
0.1997 0.9051 0.8900 0.8900 0.6821 0.6821 0.5417 0.5417 0.6400 0.0313
0.5078 0.5078 0.4600 0.4600 0.1148 0.3721 0.3721 0.1769 0.1769 0.1653
0.1653 0.1800 0.3107 0.2976 0.2976 0.2730 0.2730 0.2510 0.2510 0.2365
0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.08532419
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401789.22733534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.46792387
PAW double counting = 65461.97301844 -63842.22193473
entropy T*S EENTRO = 0.00192261
eigenvalues EBANDS = -2584.23718580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24229700 eV
energy without entropy = -409.24421962 energy(sigma->0) = -409.24293787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6953
total energy-change (2. order) :-0.3889907E-03 (-0.1327027E-05)
number of electron 674.0000010 magnetization -0.0898141
augmentation part 200.3043386 magnetization -0.0192231
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.031047 electrons x Angstroem
Tr[quadrupol] -14446.289214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction -1.664598 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38937E-02 rms(broyden)= 0.38933E-02
rms(prec ) = 0.39813E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9777
9.9305 5.5130 2.0076 1.8993 1.8018 1.8018 1.5267 1.5267 1.2024 1.1020
1.1020 0.8741 0.8741 0.2020 0.7000 0.7000 0.5594 0.5594 0.5811 0.5811
0.0300 0.4673 0.4673 0.4742 0.4742 0.1091 0.3689 0.3645 0.1771 0.1771
0.1652 0.1652 0.1803 0.3084 0.2952 0.2928 0.2736 0.2344 0.2510 0.2510
0.2421 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.98759929
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401789.07306622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.46822673
PAW double counting = 65461.65284461 -63841.90024596
entropy T*S EENTRO = 0.00194821
eigenvalues EBANDS = -2584.29596242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24268599 eV
energy without entropy = -409.24463421 energy(sigma->0) = -409.24333540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6688
total energy-change (2. order) :-0.3255890E-03 (-0.8205387E-06)
number of electron 674.0000010 magnetization -0.0901161
augmentation part 200.3030905 magnetization -0.0217087
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.033184 electrons x Angstroem
Tr[quadrupol] -14446.308154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction -1.779147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28442E-02 rms(broyden)= 0.28432E-02
rms(prec ) = 0.28906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9897
10.0299 5.5820 2.3981 1.8741 1.8741 1.9157 1.5539 1.5539 1.3088 1.0877
1.0877 0.2022 0.8840 0.8840 0.7600 0.7600 0.5412 0.5412 0.6387 0.6387
0.0277 0.5214 0.5214 0.4704 0.4704 0.1089 0.3914 0.3783 0.1745 0.1745
0.1652 0.1652 0.1800 0.3245 0.3097 0.2969 0.2222 0.2804 0.2726 0.2422
0.2422 0.2509 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.87304658
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401789.50650592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.46928933
PAW double counting = 65461.36014401 -63841.60654193
entropy T*S EENTRO = 0.00192187
eigenvalues EBANDS = -2583.75033527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24301158 eV
energy without entropy = -409.24493345 energy(sigma->0) = -409.24365221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5968
total energy-change (2. order) :-0.4771640E-03 (-0.1021013E-05)
number of electron 674.0000010 magnetization -0.0904346
augmentation part 200.3039822 magnetization -0.0194944
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.033946 electrons x Angstroem
Tr[quadrupol] -14446.311005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction -1.921334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33130E-02 rms(broyden)= 0.33115E-02
rms(prec ) = 0.33860E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9990
10.1678 5.5745 2.8683 1.8826 1.8826 1.8818 1.5639 1.5639 1.4840 1.0906
1.0906 0.9031 0.9031 0.2008 0.8544 0.7829 0.6533 0.6533 0.5246 0.5246
0.5924 0.0272 0.4994 0.4994 0.4619 0.4619 0.1074 0.3717 0.3548 0.1734
0.1734 0.1803 0.1652 0.1652 0.3128 0.3086 0.2967 0.2148 0.2799 0.2728
0.2428 0.2428 0.2513 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.73085805
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401789.61440648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.46914270
PAW double counting = 65460.89131371 -63841.13717743
entropy T*S EENTRO = 0.00195995
eigenvalues EBANDS = -2583.50114901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24348875 eV
energy without entropy = -409.24544870 energy(sigma->0) = -409.24414207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4766
total energy-change (2. order) :-0.1660913E-03 (-0.3796321E-06)
number of electron 674.0000010 magnetization -0.0855639
augmentation part 200.3030675 magnetization -0.0150018
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.035375 electrons x Angstroem
Tr[quadrupol] -14446.325195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction -2.002177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25042E-02 rms(broyden)= 0.25034E-02
rms(prec ) = 0.25108E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9203
9.4547 3.2042 2.7124 1.7862 1.3126 1.3126 1.4906 1.3770 1.2062 1.2062
1.0193 0.2065 0.8613 0.7189 0.7189 0.7389 0.6492 0.6492 0.0214 0.5246
0.4935 0.4403 0.4105 0.4105 0.1210 0.1757 0.1757 0.1656 0.1656 0.3436
0.2887 0.2887 0.2126 0.3162 0.2488 0.2416 0.3051 0.2896 0.2767 0.2700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.65001217
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401789.89983649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.46934633
PAW double counting = 65460.69715090 -63840.94311545
entropy T*S EENTRO = 0.00193979
eigenvalues EBANDS = -2583.13512183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24365484 eV
energy without entropy = -409.24559462 energy(sigma->0) = -409.24430143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4312
total energy-change (2. order) :-0.2983825E-04 (-0.1959009E-06)
number of electron 674.0000010 magnetization -0.0845025
augmentation part 200.3027660 magnetization -0.0159152
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.035895 electrons x Angstroem
Tr[quadrupol] -14446.329445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction -2.031589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24602E-02 rms(broyden)= 0.24596E-02
rms(prec ) = 0.24707E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9229
9.5731 3.2100 2.8182 1.8527 1.3149 1.3149 1.4776 1.4776 1.2219 1.2219
1.0653 0.2082 0.8620 0.7795 0.7795 0.7301 0.6429 0.6429 0.0211 0.5361
0.5361 0.4933 0.4158 0.4158 0.1225 0.3653 0.1655 0.1655 0.1759 0.1759
0.2957 0.2957 0.3346 0.2056 0.3164 0.2487 0.2413 0.2912 0.2902 0.2683
0.2683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.62059836
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401789.97138108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.46946424
PAW double counting = 65460.77290325 -63841.01891002
entropy T*S EENTRO = 0.00191979
eigenvalues EBANDS = -2583.03424898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24368468 eV
energy without entropy = -409.24560447 energy(sigma->0) = -409.24432461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4056
total energy-change (2. order) :-0.7359210E-04 (-0.1345768E-06)
number of electron 674.0000010 magnetization -0.0832944
augmentation part 200.3022113 magnetization -0.0155317
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.036590 electrons x Angstroem
Tr[quadrupol] -14446.336098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction -2.070963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23714E-02 rms(broyden)= 0.23707E-02
rms(prec ) = 0.24244E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9217
9.6224 3.1874 2.8276 1.8509 1.8509 1.3372 1.3372 1.3977 1.2164 1.0316
1.0316 1.0386 0.2155 0.8904 0.7805 0.7238 0.6510 0.6510 0.0186 0.5669
0.5669 0.4711 0.4158 0.4158 0.4127 0.1335 0.1739 0.1739 0.1653 0.1660
0.3565 0.2940 0.2940 0.2011 0.3293 0.3185 0.2412 0.2488 0.2907 0.2820
0.2702 0.2629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.58122299
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401790.10338067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.46959277
PAW double counting = 65460.74722922 -63840.99317854
entropy T*S EENTRO = 0.00190366
eigenvalues EBANDS = -2582.86311746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24375827 eV
energy without entropy = -409.24566193 energy(sigma->0) = -409.24439282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3591
total energy-change (2. order) :-0.3127447E-04 (-0.8663413E-07)
number of electron 674.0000010 magnetization -0.0826715
augmentation part 200.3021490 magnetization -0.0156061
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.036796 electrons x Angstroem
Tr[quadrupol] -14446.337261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction -2.082586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23674E-02 rms(broyden)= 0.23670E-02
rms(prec ) = 0.24322E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9257
9.6439 3.2833 2.8118 2.0976 1.7941 1.2971 1.2971 1.3940 1.3940 1.1322
1.1322 1.0677 0.2396 0.8574 0.7974 0.7138 0.6535 0.6535 0.6441 0.0222
0.5438 0.4922 0.4626 0.4626 0.4001 0.4001 0.1272 0.1653 0.1653 0.1776
0.1869 0.1869 0.3382 0.2775 0.2775 0.2385 0.2470 0.3192 0.2562 0.2706
0.2872 0.2901 0.3041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.56959943
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401790.11185911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.46960696
PAW double counting = 65460.78956495 -63841.03543163
entropy T*S EENTRO = 0.00189618
eigenvalues EBANDS = -2582.84313609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24378954 eV
energy without entropy = -409.24568573 energy(sigma->0) = -409.24442160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3648
total energy-change (2. order) :-0.1835864E-04 (-0.9769213E-07)
number of electron 674.0000010 magnetization -0.0828303
augmentation part 200.3017815 magnetization -0.0167641
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.037222 electrons x Angstroem
Tr[quadrupol] -14446.341202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction -2.106702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24585E-02 rms(broyden)= 0.24579E-02
rms(prec ) = 0.25684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9272
9.7181 3.3299 2.7795 2.1928 1.7995 1.2753 1.2753 1.4809 1.2836 1.2087
1.2087 1.1355 0.2469 0.8567 0.7981 0.7150 0.7150 0.7120 0.6440 0.0189
0.5723 0.5723 0.4976 0.4976 0.4020 0.4020 0.3882 0.1727 0.1727 0.1677
0.1651 0.1644 0.1893 0.2043 0.3482 0.2341 0.2501 0.2561 0.2625 0.2977
0.2977 0.3057 0.2902 0.2902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.54548290
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401790.18430944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.46971799
PAW double counting = 65460.80906958 -63841.05485151
entropy T*S EENTRO = 0.00187898
eigenvalues EBANDS = -2582.74676616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24380790 eV
energy without entropy = -409.24568688 energy(sigma->0) = -409.24443423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3469
total energy-change (2. order) :-0.7640701E-05 (-0.8408682E-07)
number of electron 674.0000010 magnetization -0.0828303
augmentation part 200.3017815 magnetization -0.0167641
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.037392 electrons x Angstroem
Tr[quadrupol] -14446.342391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction -2.116368 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.53581611
Ewald energy TEWEN = 351931.96533645
-Hartree energ DENC = -401790.18904437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.46969495
PAW double counting = 65460.82717716 -63841.07291621
entropy T*S EENTRO = 0.00187083
eigenvalues EBANDS = -2582.73238377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24381554 eV
energy without entropy = -409.24568637 energy(sigma->0) = -409.24443915
--------------------------------------------------------------------------------------------------------
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 -73.8999 2 -73.8972 3 -73.8998 4 -73.8934 5 -73.8956
6 -73.8797 7 -73.8980 8 -73.8927 9 -73.8860 10 -73.8975
11 -73.9005 12 -73.8981 13 -73.8850 14 -73.8945 15 -73.8956
16 -73.8852 17 -74.4010 18 -74.3907 19 -74.3964 20 -74.3786
21 -74.3944 22 -74.3803 23 -74.3947 24 -74.3830 25 -74.3955
26 -74.3942 27 -74.3801 28 -74.3775 29 -74.4112 30 -74.4088
31 -74.3736 32 -74.4078 33 -74.3593 34 -74.3331 35 -74.3990
36 -74.3679 37 -74.3599 38 -74.3676 39 -74.3697 40 -74.3655
41 -74.3634 42 -74.3635 43 -74.3616 44 -74.3676 45 -74.3674
46 -74.3712 47 -74.3674 48 -74.3655 49 -73.9053 50 -73.8413
51 -74.0616 52 -73.8601 53 -73.8147 54 -73.8604 55 -73.8352
56 -73.8748 57 -73.8393 58 -73.8388 59 -73.8534 60 -73.8673
61 -73.8669 62 -73.8533 63 -73.8711 64 -73.8674 65 -39.8725
66 -41.8877 67 -41.2629 68 -42.2039 69 -78.6214 70 -77.3142
71 -75.6841 72 -78.2719 73 -95.1483
E-fermi : -0.2014 XC(G=0): -5.1391 alpha+bet : -5.3869
Fermi energy: -0.2014121803
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.2243 1.00000
2 -23.2690 1.00000
3 -22.4749 1.00000
4 -21.3279 1.00000
5 -12.0846 1.00000
6 -10.1872 1.00000
7 -9.8273 1.00000
8 -9.5221 1.00000
9 -8.9065 1.00000
10 -8.4795 1.00000
11 -8.3928 1.00000
12 -7.9942 1.00000
13 -7.9914 1.00000
14 -7.9911 1.00000
15 -7.9862 1.00000
16 -7.9823 1.00000
17 -7.9788 1.00000
18 -7.3614 1.00000
19 -7.3042 1.00000
20 -7.1257 1.00000
21 -7.0698 1.00000
22 -7.0541 1.00000
23 -7.0515 1.00000
24 -7.0247 1.00000
25 -6.9140 1.00000
26 -6.9118 1.00000
27 -6.9110 1.00000
28 -6.9077 1.00000
29 -6.9063 1.00000
30 -6.9052 1.00000
31 -6.9023 1.00000
32 -6.9013 1.00000
33 -6.7809 1.00000
34 -6.4511 1.00000
35 -6.4487 1.00000
36 -6.4447 1.00000
37 -6.2427 1.00000
38 -6.1633 1.00000
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40 -6.1595 1.00000
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56 -6.0049 1.00000
57 -5.9945 1.00000
58 -5.9892 1.00000
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60 -5.9822 1.00000
61 -5.9770 1.00000
62 -5.9470 1.00000
63 -5.7881 1.00000
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65 -5.7827 1.00000
66 -5.7769 1.00000
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69 -5.6645 1.00000
70 -5.6629 1.00000
71 -5.6596 1.00000
72 -5.6560 1.00000
73 -5.6559 1.00000
74 -5.6403 1.00000
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76 -5.3165 1.00000
77 -5.3141 1.00000
78 -5.3135 1.00000
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80 -5.3081 1.00000
81 -5.2513 1.00000
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83 -5.2314 1.00000
84 -5.1665 1.00000
85 -5.1630 1.00000
86 -5.1614 1.00000
87 -5.1603 1.00000
88 -5.1594 1.00000
89 -5.1356 1.00000
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91 -5.1185 1.00000
92 -5.1168 1.00000
93 -5.1158 1.00000
94 -5.1121 1.00000
95 -5.1116 1.00000
96 -4.7872 1.00000
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100 -4.7139 1.00000
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103 -4.6560 1.00000
104 -4.6550 1.00000
105 -4.6495 1.00000
106 -4.6476 1.00000
107 -4.6470 1.00000
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110 -4.6418 1.00000
111 -4.6394 1.00000
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113 -4.6358 1.00000
114 -4.5462 1.00000
115 -4.5036 1.00000
116 -4.4993 1.00000
117 -4.4960 1.00000
118 -4.4951 1.00000
119 -4.4910 1.00000
120 -4.4528 1.00000
121 -4.2278 1.00000
122 -4.2203 1.00000
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124 -4.2091 1.00000
125 -4.2081 1.00000
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127 -4.2026 1.00000
128 -4.2007 1.00000
129 -4.1347 1.00000
130 -4.1146 1.00000
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132 -4.0916 1.00000
133 -4.0690 1.00000
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140 -4.0310 1.00000
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175 -3.2583 1.00000
176 -3.2546 1.00000
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185 -3.2178 1.00000
186 -3.2158 1.00000
187 -3.2143 1.00000
188 -3.2117 1.00000
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192 -3.2016 1.00000
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198 -3.0762 1.00000
199 -3.0730 1.00000
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204 -3.0154 1.00000
205 -3.0070 1.00000
206 -2.9993 1.00000
207 -2.9622 1.00000
208 -2.9317 1.00000
209 -2.9274 1.00000
210 -2.9253 1.00000
211 -2.9097 1.00000
212 -2.9058 1.00000
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215 -2.8822 1.00000
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219 -2.5205 1.00000
220 -2.5187 1.00000
221 -2.5169 1.00000
222 -2.5162 1.00000
223 -2.5130 1.00000
224 -2.4460 1.00000
225 -2.4446 1.00000
226 -2.4428 1.00000
227 -2.4391 1.00000
228 -2.4377 1.00000
229 -2.4351 1.00000
230 -2.4199 1.00000
231 -2.4164 1.00000
232 -2.4135 1.00000
233 -2.3337 1.00000
234 -2.3236 1.00000
235 -2.3015 1.00000
236 -2.2568 1.00000
237 -2.2521 1.00000
238 -2.2494 1.00000
239 -2.2481 1.00000
240 -2.2468 1.00000
241 -2.2395 1.00000
242 -2.1735 1.00000
243 -2.1508 1.00000
244 -2.1418 1.00000
245 -2.1378 1.00000
246 -2.1353 1.00000
247 -2.0441 1.00000
248 -1.8820 1.00000
249 -1.8719 1.00000
250 -1.8691 1.00000
251 -1.8560 1.00000
252 -1.8548 1.00000
253 -1.8540 1.00000
254 -1.7988 1.00000
255 -1.7817 1.00000
256 -1.7770 1.00000
257 -1.7643 1.00000
258 -1.7594 1.00000
259 -1.7556 1.00000
260 -1.7540 1.00000
261 -1.7503 1.00000
262 -1.7206 1.00000
263 -1.7195 1.00000
264 -1.7166 1.00000
265 -1.7142 1.00000
266 -1.7138 1.00000
267 -1.7007 1.00000
268 -1.5748 1.00000
269 -1.5640 1.00000
270 -1.5609 1.00000
271 -1.5487 1.00000
272 -1.5380 1.00000
273 -1.5366 1.00000
274 -1.5348 1.00000
275 -1.4935 1.00000
276 -1.4731 1.00000
277 -1.4719 1.00000
278 -1.4682 1.00000
279 -1.4457 1.00000
280 -1.4274 1.00000
281 -1.4256 1.00000
282 -1.4196 1.00000
283 -1.4156 1.00000
284 -1.4148 1.00000
285 -1.4122 1.00000
286 -1.4053 1.00000
287 -1.2882 1.00000
288 -1.2809 1.00000
289 -1.2718 1.00000
290 -1.2710 1.00000
291 -1.2661 1.00000
292 -1.2652 1.00000
293 -1.2452 1.00000
294 -1.1610 1.00000
295 -1.1528 1.00000
296 -1.1484 1.00000
297 -0.9828 1.00000
298 -0.9748 1.00000
299 -0.9602 1.00000
300 -0.7769 1.00000
301 -0.7611 1.00000
302 -0.7424 1.00000
303 -0.7388 1.00000
304 -0.7349 1.00000
305 -0.7334 1.00000
306 -0.7288 1.00000
307 -0.6856 1.00000
308 -0.6840 1.00000
309 -0.5579 1.00000
310 -0.5523 1.00000
311 -0.5395 1.00000
312 -0.5385 1.00000
313 -0.5333 1.00000
314 -0.4826 1.00000
315 -0.4431 1.00000
316 -0.4340 1.00000
317 -0.3905 1.00000
318 -0.3385 1.00037
319 -0.3350 1.00052
320 -0.3310 1.00076
321 -0.3018 1.00777
322 -0.2309 0.91510
323 -0.2210 0.80467
324 -0.1743 0.10779
325 -0.1718 0.08348
326 -0.1624 0.01495
327 -0.1597 0.00159
328 -0.1588 -0.00222
329 -0.1572 -0.00841
330 -0.1557 -0.01377
331 -0.1534 -0.02044
332 -0.1518 -0.02438
333 -0.1515 -0.02496
334 -0.1486 -0.03000
335 -0.1379 -0.03516
336 -0.1120 -0.01492
337 -0.1099 -0.01330
338 -0.1071 -0.01135
339 0.0156 -0.00000
340 0.0566 -0.00000
341 0.0576 -0.00000
342 0.0609 -0.00000
343 0.0689 -0.00000
344 0.0700 -0.00000
345 0.0711 -0.00000
346 0.0731 -0.00000
347 0.0915 -0.00000
348 0.0928 -0.00000
349 0.0966 -0.00000
350 0.1008 -0.00000
351 0.1018 -0.00000
352 0.1059 -0.00000
353 0.2115 -0.00000
354 0.3594 -0.00000
355 0.3608 -0.00000
356 0.3626 -0.00000
357 0.3912 -0.00000
358 0.3932 -0.00000
359 0.4023 -0.00000
360 0.4600 -0.00000
361 0.7200 -0.00000
362 0.7364 -0.00000
363 0.7782 -0.00000
364 1.7221 0.00000
365 1.8519 0.00000
366 1.8525 0.00000
367 1.8552 0.00000
368 1.8560 0.00000
369 1.8577 0.00000
370 1.8603 0.00000
371 2.1162 0.00000
372 2.1545 0.00000
373 2.1751 0.00000
374 2.1860 0.00000
375 2.1920 0.00000
376 2.1987 0.00000
377 2.2076 0.00000
378 2.3234 0.00000
379 2.3504 0.00000
380 2.3738 0.00000
381 2.3793 0.00000
382 2.3875 0.00000
383 2.3943 0.00000
384 2.4336 0.00000
385 2.5161 0.00000
386 2.5265 0.00000
387 2.5514 0.00000
388 2.6236 0.00000
389 2.8695 0.00000
390 2.8744 0.00000
391 2.8985 0.00000
392 3.4712 0.00000
393 3.4943 0.00000
394 3.5038 0.00000
395 3.5182 0.00000
396 3.5359 0.00000
397 3.6022 0.00000
398 4.1700 0.00000
399 4.3452 0.00000
400 4.4153 0.00000
401 4.4856 0.00000
402 4.5091 0.00000
403 4.5782 0.00000
404 4.7301 0.00000
405 4.9944 0.00000
406 5.2847 0.00000
407 5.3089 0.00000
408 5.3344 0.00000
409 5.3633 0.00000
410 5.3839 0.00000
411 5.3900 0.00000
412 5.4802 0.00000
413 5.6530 0.00000
414 5.7492 0.00000
415 5.7637 0.00000
416 5.8515 0.00000
417 5.8759 0.00000
418 5.8905 0.00000
419 5.9251 0.00000
420 5.9807 0.00000
421 6.0100 0.00000
422 6.1233 0.00000
423 6.2442 0.00000
424 6.2956 0.00000
425 6.3446 0.00000
426 6.3702 0.00000
427 6.4202 0.00000
428 6.4240 0.00000
429 6.6421 0.00000
430 6.6775 0.00000
431 6.7701 0.00000
432 6.8195 0.00000
433 6.8549 0.00000
434 6.8919 0.00000
435 6.9418 0.00000
436 7.0673 0.00000
437 7.1500 0.00000
438 7.1649 0.00000
439 7.1729 0.00000
440 7.1980 0.00000
441 7.2468 0.00000
442 7.2813 0.00000
443 7.3317 0.00000
444 7.3859 0.00000
445 7.4410 0.00000
446 7.4666 0.00000
447 7.4912 0.00000
448 7.5357 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -27.2242 1.00000
2 -23.2688 1.00000
3 -22.4747 1.00000
4 -21.3278 1.00000
5 -12.0844 1.00000
6 -10.1873 1.00000
7 -9.5840 1.00000
8 -9.5217 1.00000
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10 -8.9017 1.00000
11 -8.3940 1.00000
12 -8.2940 1.00000
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14 -8.2394 1.00000
15 -7.6074 1.00000
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24 -7.0310 1.00000
25 -6.9384 1.00000
26 -6.8853 1.00000
27 -6.8564 1.00000
28 -6.8244 1.00000
29 -6.7261 1.00000
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31 -6.6899 1.00000
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35 -6.5567 1.00000
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50 -6.0894 1.00000
51 -6.0741 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.74811
E6 (eV) : -19.9562
E8 (eV) : -17.7919
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65223 1353.65223 1353.65223
Ewald 387410.60906386481.17339************ -429.74075 256.11927 155.85866
Hartree397582.27729396871.68299************ -184.39747 135.43849 195.52374
E(xc) -2994.93083 -2995.75459 -3013.67839 -0.53293 0.27999 -0.04271
Local ************************802453.47190 571.95861 -373.70571 -364.15562
n-local 312.56003 315.45929 243.37291 -9.07916 4.27528 -4.77435
augment 3336.97790 3337.70759 3450.06220 1.38616 -1.32059 0.64658
Kinetic 9881.86036 9888.28748 10185.55784 30.34759 -13.99562 12.15432
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.66606 -39.36673 -26.63526 -0.09701 0.08288 -0.07479
-------------------------------------------------------------------------------------
Total -37.97559 -35.87768 17.64717 -20.15496 7.17399 -4.86416
in kB -19.67352 -18.58669 9.14224 -10.44142 3.71654 -2.51991
external pressure = -9.71 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
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5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.145E+01 -.147E+02 -.771E+03 -.149E+01 0.147E+02 0.770E+03 0.423E-01 0.173E-01 0.505E+00 -.138E-02 0.280E-03 -.209E-01
-.411E+01 0.435E+01 -.785E+03 0.409E+01 -.434E+01 0.785E+03 0.123E-01 -.422E-02 0.375E+00 -.348E-03 -.114E-02 -.220E-01
-.249E+02 0.368E+02 -.242E+04 0.253E+02 -.370E+02 0.242E+04 -.369E+00 0.139E+00 0.687E+00 -.354E-02 -.110E-02 -.376E-01
0.140E+02 0.730E+02 -.257E+04 -.140E+02 -.733E+02 0.257E+04 -.992E-01 0.317E+00 0.101E+01 -.294E-02 -.270E-02 -.313E-01
0.731E+02 0.503E+02 -.246E+04 -.735E+02 -.509E+02 0.246E+04 0.409E+00 0.724E+00 0.263E+01 -.446E-02 0.176E-03 -.316E-01
-.260E+02 0.584E+02 -.259E+04 0.260E+02 -.584E+02 0.259E+04 -.241E-01 0.115E+00 0.712E+00 0.427E-03 -.505E-02 -.328E-01
0.125E+02 -.893E+02 -.251E+04 -.123E+02 0.899E+02 0.251E+04 -.122E+00 -.518E+00 0.876E+00 -.457E-02 0.240E-02 -.323E-01
0.657E+01 -.243E+02 -.262E+04 -.659E+01 0.243E+02 0.262E+04 0.464E-01 -.284E-01 0.903E+00 -.101E-02 -.141E-02 -.290E-01
0.498E+02 -.443E+02 -.258E+04 -.500E+02 0.445E+02 0.258E+04 0.160E+00 -.234E+00 0.768E+00 -.639E-03 0.389E-04 -.294E-01
0.443E+01 0.872E+01 -.263E+04 -.444E+01 -.875E+01 0.263E+04 0.117E-01 0.198E-01 0.928E+00 0.252E-03 -.202E-02 -.294E-01
0.244E+02 0.311E+02 -.261E+04 -.246E+02 -.314E+02 0.261E+04 0.144E+00 0.291E+00 0.109E+01 -.187E-04 0.439E-03 -.283E-01
0.229E+02 0.122E+02 -.260E+04 -.232E+02 -.122E+02 0.260E+04 0.324E+00 -.513E-02 0.107E+01 0.329E-02 0.630E-03 -.293E-01
-.137E+02 0.171E+02 -.263E+04 0.137E+02 -.171E+02 0.263E+04 -.127E-01 0.296E-02 0.951E+00 0.263E-02 -.169E-02 -.293E-01
-.626E+02 0.156E+02 -.256E+04 0.628E+02 -.156E+02 0.256E+04 -.158E+00 -.605E-02 0.853E+00 0.479E-02 -.444E-03 -.345E-01
-.826E+01 -.834E+01 -.263E+04 0.826E+01 0.827E+01 0.263E+04 0.619E-02 0.664E-01 0.959E+00 0.811E-03 0.138E-02 -.288E-01
-.471E+02 -.660E+02 -.255E+04 0.471E+02 0.660E+02 0.255E+04 -.859E-01 -.105E-01 0.472E+00 0.148E-02 0.503E-02 -.341E-01
-.276E+01 -.408E+02 -.262E+04 0.281E+01 0.408E+02 0.262E+04 -.687E-01 -.253E-01 0.932E+00 -.334E-04 0.224E-02 -.290E-01
-.185E+02 -.237E+02 -.262E+04 0.185E+02 0.237E+02 0.262E+04 0.276E-01 -.314E-03 0.959E+00 0.386E-02 0.212E-02 -.302E-01
-.252E+02 0.703E+02 -.269E+03 0.247E+02 -.691E+02 0.269E+03 -.972E+00 0.242E+01 0.702E+00 0.568E-03 -.273E-02 -.715E-02
-.424E+02 -.618E+02 -.229E+03 0.471E+02 0.692E+02 0.220E+03 -.339E+01 -.518E+01 0.645E+01 0.186E-03 0.206E-02 -.700E-02
-.483E+02 0.157E+02 -.317E+03 0.606E+02 -.173E+02 0.321E+03 -.939E+01 0.111E+01 -.282E+01 -.278E-02 0.261E-03 -.510E-02
0.473E+02 -.940E+02 -.328E+03 -.523E+02 0.110E+03 0.332E+03 0.326E+01 -.105E+02 -.264E+01 -.145E-02 0.407E-03 -.348E-02
0.104E+02 0.237E+02 -.156E+04 -.300E+02 -.350E+02 0.157E+04 0.175E+02 0.569E+01 -.145E+02 -.824E-02 0.943E-02 -.594E-01
0.157E+03 0.535E+02 -.184E+04 -.184E+03 -.923E+02 0.183E+04 0.251E+02 0.339E+02 0.122E+02 -.102E-01 0.959E-03 -.243E-01
-.374E+03 0.932E+02 -.155E+04 0.425E+03 -.109E+03 0.154E+04 -.460E+02 0.166E+02 0.912E+01 0.415E-01 0.214E-02 -.127E-01
0.234E+03 -.292E+03 -.160E+04 -.304E+03 0.370E+03 0.163E+04 0.489E+02 -.472E+02 -.232E+02 -.220E-01 0.509E-01 0.645E-02
-.240E+02 0.203E+03 -.158E+04 0.180E+02 -.218E+03 0.159E+04 0.251E+02 -.178E+02 -.176E+02 -.229E-03 0.231E-01 -.535E-02
-----------------------------------------------------------------------------------------------
-.603E+02 0.204E+02 0.329E+02 -.853E-13 0.114E-12 0.214E-10 0.603E+02 -.205E+02 -.319E+02 -.249E-02 0.864E-01 -.947E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05699 6.38794 0.01804 -0.003936 0.009551 -0.236900
9.67113 8.78832 0.01804 -0.005227 -0.002369 -0.247833
8.28527 6.38794 0.01804 0.005217 0.004279 -0.232476
6.89940 8.78832 0.01804 0.004486 0.013447 -0.275987
12.44285 3.98755 0.01804 -0.012492 -0.009838 -0.242066
11.05699 1.58717 0.01804 -0.013611 -0.004265 -0.275295
9.67113 3.98755 0.01804 -0.000639 0.000475 -0.267353
2.74182 1.58717 0.01804 -0.015072 -0.002963 -0.244381
15.21458 8.78832 0.01804 -0.003021 0.024259 -0.253512
13.82872 6.38794 0.01804 -0.005743 0.018526 -0.238281
12.44285 8.78832 0.01804 -0.002576 0.002920 -0.261410
5.51354 6.38794 0.01804 -0.003159 0.011697 -0.233087
8.28527 1.58717 0.01804 0.014633 -0.011999 -0.262738
6.89940 3.98755 0.01804 0.012494 -0.001201 -0.235357
5.51354 1.58717 0.01804 0.007823 -0.006853 -0.235578
4.12768 3.98755 0.01804 -0.001393 0.000903 -0.256356
12.44281 7.18804 2.28111 -0.007472 -0.027973 0.235418
11.05694 4.78766 2.28111 0.012646 0.007181 0.217073
9.67108 7.18804 2.28111 0.004163 -0.015204 0.272519
13.82867 4.78766 2.28111 0.062929 -0.026110 0.338716
11.05694 9.58842 2.28111 -0.017118 -0.014078 0.224504
4.12763 2.38727 2.28111 -0.007076 0.055786 0.316257
8.28522 9.58842 2.28111 0.021837 -0.002948 0.212891
12.44281 2.38727 2.28111 0.089625 0.049451 0.316009
8.28522 4.78766 2.28111 -0.009418 0.018088 0.227978
6.89936 7.18804 2.28111 0.005030 -0.006446 0.229930
5.51349 4.78766 2.28111 -0.050553 -0.023928 0.331072
15.21453 7.18804 2.28111 0.000786 -0.080110 0.260860
9.67108 2.38727 2.28111 0.020258 -0.026997 0.216325
13.82867 9.58842 2.28111 0.009094 0.005035 0.229826
6.89936 2.38727 2.28111 -0.066375 0.028361 0.269039
16.60039 9.58842 2.28111 0.001150 -0.004758 0.213251
5.50707 3.18440 4.55341 -0.015089 0.000315 -0.045789
4.13046 5.57719 4.55884 -0.012706 0.032508 -0.108690
2.75165 3.18689 4.56063 0.080734 0.023409 0.093368
12.44238 5.58198 4.53963 0.003785 -0.004631 0.015261
6.90425 0.78275 4.53542 -0.004210 0.002524 0.023540
11.05954 7.98197 4.53882 0.005749 0.010803 0.016248
4.12797 0.77829 4.53825 0.007774 0.008770 0.020267
13.83190 7.98364 4.53441 0.005564 -0.000051 0.015517
9.67164 5.57961 4.54129 0.001456 -0.008523 0.017324
8.28976 3.17822 4.53166 0.001698 -0.006937 -0.003211
6.90154 5.58593 4.54116 0.001471 -0.037087 0.003826
11.06017 3.17932 4.53538 -0.006763 0.003733 0.029309
8.28511 7.98212 4.53963 -0.003162 0.009213 0.014703
1.35467 0.78315 4.53408 0.000511 -0.001483 0.024322
5.51197 7.98409 4.53585 -0.004321 0.014989 0.007392
9.67320 0.78186 4.54249 -0.012248 0.006986 0.032266
6.92416 3.96893 6.81352 0.051593 0.010027 0.186355
5.52255 1.55318 6.83348 -0.029595 0.030127 0.032898
4.12512 3.96544 6.88978 -0.007624 0.120205 -0.154068
8.29070 1.56983 6.85006 0.003649 0.049483 0.128846
5.52301 6.39351 6.83948 0.096881 0.069103 -0.165716
15.21397 8.78069 6.84241 0.026975 -0.029009 -0.003340
13.81626 6.38864 6.83611 -0.003206 0.018751 -0.074782
12.44525 8.77442 6.84268 0.000008 -0.008470 -0.025275
2.73588 1.55566 6.83556 0.010182 0.022730 0.030912
12.42637 3.97546 6.83898 0.024764 0.003453 0.007066
11.05847 1.57348 6.84535 -0.000582 -0.004869 -0.029475
9.67896 3.97349 6.84853 -0.027400 0.010615 0.030903
9.67373 8.76956 6.84367 0.002513 -0.000652 -0.018987
8.29665 6.37764 6.85404 -0.066530 -0.030392 0.063519
6.90400 8.77702 6.84127 -0.027543 -0.034237 -0.006998
11.05615 6.37608 6.84631 -0.000605 0.002112 -0.025021
7.57508 3.35243 9.49550 -1.385210 3.414516 0.608620
7.47664 5.05571 9.22219 1.326647 2.251428 -2.047692
5.29984 4.38379 9.39886 2.943181 -0.494417 0.657932
4.17480 5.29883 9.34170 -1.806044 5.141907 1.048873
7.11006 4.49554 9.89254 -2.105960 -5.292137 -4.492269
4.41451 4.46562 9.13161 -1.515717 -4.933485 -1.502461
8.56592 4.22817 11.41918 5.347549 1.265420 1.986890
6.50132 5.38637 11.96821 -22.026422 31.313717 11.231343
7.21098 4.52796 11.62931 19.070960 -32.932388 -7.736789
-----------------------------------------------------------------------------------
total drift: -0.000677 0.000752 0.000024
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -446.9919215683 eV
energy without entropy= -446.9937923984 energy(sigma->0) = -446.99254518
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.377 0.218 7.203 7.798
2 0.377 0.218 7.204 7.798
3 0.377 0.218 7.203 7.798
4 0.377 0.218 7.204 7.799
5 0.377 0.218 7.204 7.798
6 0.377 0.217 7.206 7.800
7 0.377 0.218 7.204 7.798
8 0.377 0.218 7.204 7.799
9 0.377 0.218 7.205 7.799
10 0.377 0.218 7.204 7.798
11 0.377 0.218 7.204 7.798
12 0.377 0.218 7.204 7.798
13 0.377 0.218 7.205 7.799
14 0.377 0.218 7.204 7.798
15 0.376 0.218 7.204 7.798
16 0.377 0.218 7.204 7.799
17 0.367 0.277 7.198 7.843
18 0.367 0.277 7.199 7.843
19 0.367 0.277 7.199 7.842
20 0.366 0.275 7.199 7.840
21 0.367 0.277 7.199 7.843
22 0.366 0.276 7.199 7.841
23 0.367 0.277 7.199 7.843
24 0.367 0.276 7.200 7.843
25 0.367 0.277 7.199 7.843
26 0.367 0.277 7.199 7.843
27 0.366 0.275 7.199 7.840
28 0.366 0.276 7.201 7.843
29 0.368 0.278 7.197 7.842
30 0.367 0.278 7.197 7.842
31 0.366 0.276 7.201 7.844
32 0.367 0.278 7.197 7.842
33 0.365 0.272 7.196 7.834
34 0.364 0.270 7.199 7.834
35 0.365 0.273 7.189 7.828
36 0.365 0.272 7.197 7.835
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.834
39 0.365 0.273 7.197 7.835
40 0.366 0.273 7.198 7.836
41 0.365 0.271 7.198 7.834
42 0.366 0.273 7.199 7.838
43 0.366 0.272 7.198 7.836
44 0.365 0.273 7.198 7.836
45 0.365 0.272 7.198 7.835
46 0.366 0.273 7.197 7.836
47 0.365 0.273 7.198 7.836
48 0.365 0.273 7.198 7.837
49 0.377 0.224 7.213 7.813
50 0.375 0.214 7.208 7.796
51 0.351 0.228 7.183 7.762
52 0.375 0.217 7.202 7.793
53 0.373 0.212 7.219 7.804
54 0.376 0.215 7.201 7.792
55 0.376 0.214 7.211 7.801
56 0.376 0.216 7.200 7.792
57 0.375 0.213 7.206 7.794
58 0.375 0.213 7.206 7.794
59 0.376 0.214 7.202 7.792
60 0.375 0.217 7.202 7.794
61 0.376 0.215 7.201 7.792
62 0.376 0.218 7.204 7.799
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.201 7.792
65 0.756 0.254 0.127 1.137
66 1.183 0.707 0.383 2.273
67 1.237 0.764 0.404 2.405
68 1.286 0.777 0.439 2.502
69 0.152 0.638 0.000 0.790
70 0.145 0.657 0.000 0.802
71 0.154 0.637 0.000 0.791
72 0.154 0.691 0.001 0.846
73 0.505 0.796 0.261 1.562
--------------------------------------------------
tot 29.30 21.65 462.48 513.43
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 -0.002 -0.002
2 -0.000 0.000 -0.001 -0.001
3 0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.001 -0.001
5 -0.000 0.000 -0.001 -0.001
6 0.000 0.000 0.000 0.000
7 -0.000 0.000 -0.001 -0.001
8 0.000 -0.000 -0.000 -0.000
9 -0.000 0.000 -0.002 -0.002
10 0.000 0.000 -0.001 -0.001
11 0.000 0.000 -0.001 -0.001
12 -0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.001 -0.001
14 0.000 0.000 0.001 0.002
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 -0.001 -0.001
23 -0.000 0.000 -0.003 -0.003
24 -0.000 0.000 -0.004 -0.004
25 -0.000 0.000 0.002 0.002
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 0.001 0.001
28 -0.000 0.000 -0.001 -0.001
29 0.000 0.000 -0.001 -0.001
30 0.000 0.000 -0.001 -0.001
31 -0.000 -0.000 0.001 0.001
32 -0.000 0.000 -0.003 -0.003
33 0.000 0.000 -0.000 -0.000
34 0.000 0.000 -0.000 -0.000
35 0.000 0.000 -0.002 -0.002
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 -0.001 -0.001
41 0.000 0.000 0.001 0.001
42 0.000 0.000 0.001 0.001
43 0.000 0.000 0.001 0.001
44 -0.000 0.000 -0.002 -0.002
45 -0.000 0.000 -0.001 -0.001
46 0.000 0.000 -0.002 -0.002
47 -0.000 0.000 -0.001 -0.001
48 0.000 0.000 -0.001 -0.000
49 -0.000 0.000 -0.002 -0.002
50 -0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.003 -0.003
52 -0.000 -0.000 0.001 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 0.001 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 0.001
65 0.001 0.000 0.000 0.002
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 -0.001 -0.000 -0.001
70 -0.000 -0.000 -0.000 -0.000
71 -0.000 -0.003 -0.000 -0.003
72 -0.000 -0.002 -0.000 -0.002
73 -0.002 -0.003 -0.002 -0.006
--------------------------------------------------
tot -0.00 -0.01 -0.03 -0.04
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): 7226.929
User time (sec): 5659.615
System time (sec): 1567.313
Elapsed time (sec): 7231.994
Maximum memory used (kb): 219904.
Average memory used (kb): N/A
Minor page faults: 184573
Major page faults: 0
Voluntary context switches: 4008