./iterations/neb0_image01_iter58_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.23 03:16:12
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 0.664 0.665 1.000- 3 2.77 2 2.77 10 2.77 11 2.77 7 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 25 2.80
19 2.80
4 0.164 0.915 1.000- 6 2.77 2 2.77 12 2.77 3 2.77 8 2.77 9 2.77 32 2.80 26 2.80
23 2.81
5 0.914 0.415 0.000- 16 2.77 8 2.77 6 2.77 10 2.77 7 2.77 1 2.77 18 2.79 24 2.80
20 2.81
6 0.914 0.165 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 2.77 8 2.77 32 2.79 29 2.80
24 2.82
7 0.664 0.415 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.80
18 2.80
8 0.164 0.165 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80
22 2.81
9 0.913 0.915 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 32 2.80 30 2.80
28 2.80
10 0.913 0.665 1.000- 11 2.77 5 2.77 1 2.77 16 2.77 12 2.77 9 2.77 28 2.79 17 2.79
20 2.82
11 0.664 0.915 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.80 21 2.80
17 2.81
12 0.164 0.665 1.000- 4 2.77 9 2.77 10 2.77 3 2.77 14 2.77 16 2.78 28 2.79 26 2.79
27 2.80
13 0.664 0.165 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.80 29 2.80
31 2.80
14 0.414 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.78 25 2.80 31 2.80
27 2.80
15 0.414 0.165 0.000- 8 2.77 2 2.77 11 2.77 16 2.77 14 2.77 13 2.77 31 2.79 21 2.79
22 2.81
16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.78 27 2.79 20 2.80
22 2.81
17 0.747 0.748 0.079- 40 2.77 18 2.77 38 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.78
36 2.78 10 2.79 1 2.80 11 2.81
18 0.747 0.498 0.079- 41 2.77 17 2.77 29 2.77 36 2.77 19 2.77 24 2.77 25 2.77 44 2.77
20 2.77 5 2.79 1 2.80 7 2.80
19 0.497 0.748 0.079- 45 2.76 38 2.77 17 2.77 21 2.77 41 2.77 18 2.77 26 2.77 25 2.77
23 2.77 1 2.80 3 2.80 2 2.81
20 0.998 0.498 0.080- 24 2.76 34 2.76 36 2.76 22 2.76 27 2.77 28 2.77 18 2.77 17 2.77
35 2.79 16 2.80 5 2.81 10 2.82
21 0.497 0.998 0.079- 23 2.77 19 2.77 38 2.77 31 2.77 37 2.77 30 2.77 17 2.77 22 2.78
39 2.78 15 2.79 2 2.80 11 2.80
22 0.247 0.248 0.080- 33 2.76 24 2.76 39 2.76 31 2.76 20 2.76 27 2.76 23 2.77 21 2.78
35 2.79 16 2.81 8 2.81 15 2.81
23 0.247 0.998 0.079- 45 2.76 21 2.77 24 2.77 32 2.77 19 2.77 26 2.77 22 2.77 46 2.77
39 2.78 8 2.79 2 2.80 4 2.81
24 0.998 0.249 0.080- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
8 2.80 35 2.80 5 2.80 6 2.82
25 0.497 0.498 0.079- 43 2.76 42 2.77 29 2.77 31 2.77 18 2.77 19 2.77 27 2.77 26 2.78
41 2.78 7 2.79 14 2.80 3 2.80
26 0.247 0.748 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 32 2.78 25 2.78
27 2.78 3 2.79 12 2.79 4 2.80
27 0.247 0.498 0.079- 43 2.76 22 2.76 31 2.77 20 2.77 28 2.77 25 2.77 34 2.78 26 2.78
33 2.78 16 2.79 14 2.80 12 2.80
28 0.997 0.748 0.079- 47 2.76 40 2.77 20 2.77 17 2.77 27 2.77 26 2.77 30 2.78 34 2.78
32 2.78 10 2.79 12 2.79 9 2.80
29 0.748 0.248 0.079- 42 2.75 32 2.77 48 2.77 18 2.77 25 2.77 44 2.77 30 2.77 31 2.78
24 2.78 6 2.80 7 2.80 13 2.80
30 0.747 0.998 0.079- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 48 2.77 28 2.78 32 2.78
17 2.78 13 2.80 11 2.80 9 2.80
31 0.497 0.248 0.079- 42 2.76 22 2.76 27 2.77 37 2.77 21 2.77 25 2.77 30 2.77 29 2.78
33 2.79 15 2.79 14 2.80 13 2.80
32 0.997 0.999 0.079- 47 2.75 29 2.77 23 2.77 48 2.78 26 2.78 30 2.78 24 2.78 46 2.78
28 2.78 6 2.79 4 2.80 9 2.80
33 0.330 0.332 0.157- 49 2.73 35 2.74 22 2.76 34 2.76 39 2.78 37 2.78 27 2.78 43 2.78
42 2.79 31 2.79 50 2.81 51 2.86
34 0.081 0.581 0.157- 35 2.76 20 2.76 33 2.76 53 2.77 40 2.77 27 2.78 36 2.78 43 2.78
28 2.78 47 2.78 55 2.80 51 2.85
35 0.082 0.332 0.159- 33 2.74 34 2.76 36 2.77 39 2.77 46 2.78 44 2.78 22 2.79 58 2.79
57 2.79 51 2.79 20 2.79 24 2.80
36 0.831 0.581 0.157- 20 2.76 41 2.77 44 2.77 38 2.77 18 2.77 35 2.77 17 2.78 34 2.78
40 2.78 55 2.79 64 2.80 58 2.81
37 0.581 0.081 0.157- 42 2.76 40 2.77 31 2.77 21 2.77 30 2.77 39 2.77 38 2.77 48 2.78
33 2.78 50 2.80 52 2.80 56 2.80
38 0.581 0.831 0.157- 19 2.77 17 2.77 36 2.77 21 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.81 64 2.81
39 0.331 0.081 0.157- 22 2.76 45 2.76 46 2.76 38 2.77 37 2.77 35 2.77 23 2.78 33 2.78
21 2.78 50 2.79 61 2.80 57 2.81
40 0.831 0.832 0.156- 30 2.76 17 2.77 28 2.77 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77
36 2.78 55 2.79 54 2.81 56 2.81
41 0.581 0.580 0.157- 18 2.77 36 2.77 43 2.77 19 2.77 42 2.77 44 2.77 25 2.78 38 2.78
45 2.78 62 2.80 60 2.80 64 2.81
42 0.582 0.330 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 37 2.76 25 2.77 41 2.77 44 2.78
43 2.79 33 2.79 60 2.82 52 2.82
43 0.331 0.582 0.156- 26 2.76 27 2.76 25 2.76 45 2.76 49 2.77 41 2.77 34 2.78 47 2.78
33 2.78 42 2.79 53 2.79 62 2.82
44 0.832 0.331 0.157- 24 2.75 46 2.76 48 2.77 36 2.77 29 2.77 18 2.77 41 2.77 42 2.78
35 2.78 60 2.80 58 2.80 59 2.81
45 0.330 0.832 0.157- 39 2.76 19 2.76 23 2.76 43 2.76 46 2.77 26 2.77 47 2.77 38 2.78
41 2.78 62 2.80 63 2.80 61 2.81
46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.76 47 2.77 45 2.77 48 2.77 23 2.77 35 2.78
32 2.78 63 2.80 59 2.81 57 2.81
47 0.080 0.833 0.156- 32 2.75 48 2.76 28 2.76 26 2.76 40 2.77 46 2.77 45 2.77 53 2.77
43 2.78 34 2.78 54 2.82 63 2.82
48 0.831 0.081 0.157- 47 2.76 42 2.76 44 2.77 29 2.77 40 2.77 46 2.77 30 2.77 32 2.78
37 2.78 54 2.80 59 2.80 52 2.80
49 0.414 0.414 0.233- 65 2.62 66 2.69 33 2.73 42 2.76 43 2.77 52 2.78 60 2.79 50 2.79
62 2.79 53 2.80 51 2.81
50 0.415 0.162 0.236- 61 2.76 56 2.76 57 2.77 52 2.78 49 2.79 39 2.79 37 2.80 33 2.81
51 2.82
51 0.160 0.416 0.238- 67 2.71 68 2.75 58 2.76 55 2.77 57 2.78 35 2.79 49 2.81 53 2.81
50 2.82 34 2.85 33 2.86
52 0.665 0.163 0.236- 54 2.76 56 2.77 59 2.77 50 2.78 60 2.78 49 2.78 37 2.80 48 2.80
42 2.82
53 0.163 0.668 0.234- 63 2.74 54 2.75 34 2.77 47 2.77 62 2.78 43 2.79 49 2.80 55 2.80
51 2.81
54 0.914 0.915 0.236- 53 2.75 52 2.76 59 2.76 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81
47 2.82
55 0.911 0.667 0.235- 56 2.74 64 2.76 54 2.77 51 2.77 36 2.79 40 2.79 58 2.79 53 2.80
34 2.80
56 0.664 0.914 0.236- 55 2.74 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.80
40 2.81
57 0.164 0.163 0.237- 63 2.75 61 2.77 59 2.77 50 2.77 51 2.78 35 2.79 58 2.79 46 2.81
39 2.81
58 0.912 0.414 0.237- 60 2.74 51 2.76 64 2.76 59 2.77 35 2.79 57 2.79 55 2.79 44 2.80
36 2.81
59 0.914 0.164 0.236- 54 2.76 58 2.77 60 2.77 57 2.77 63 2.77 52 2.77 48 2.80 46 2.81
44 2.81
60 0.665 0.414 0.236- 58 2.74 59 2.77 64 2.77 52 2.78 62 2.78 49 2.79 41 2.80 44 2.80
42 2.82
61 0.414 0.914 0.236- 62 2.75 50 2.76 57 2.77 64 2.77 63 2.77 56 2.77 39 2.80 38 2.81
45 2.81
62 0.415 0.665 0.236- 66 2.69 61 2.75 64 2.75 63 2.77 53 2.78 60 2.78 49 2.79 41 2.80
45 2.80 43 2.82
63 0.164 0.915 0.236- 53 2.74 57 2.75 59 2.77 61 2.77 62 2.77 54 2.78 46 2.80 45 2.80
47 2.82
64 0.664 0.664 0.236- 62 2.75 55 2.76 58 2.76 61 2.77 60 2.77 56 2.77 36 2.80 38 2.81
41 2.81
65 0.520 0.367 0.317- 69 0.99 66 1.56 49 2.62
66 0.426 0.529 0.314- 69 0.99 65 1.56 67 2.44 49 2.69 62 2.69
67 0.251 0.458 0.320- 70 0.99 68 1.56 66 2.44 51 2.71
68 0.093 0.569 0.318- 70 0.98 67 1.56 51 2.75
69 0.422 0.443 0.321- 66 0.99 65 0.99
70 0.157 0.468 0.319- 68 0.98 67 0.99
71 0.568 0.445 0.404-
72 0.310 0.573 0.412-
73 0.440 0.444 0.414-
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)
0.663518100 0.664869550 0.999901040
0.413784570 0.914619160 0.999760100
0.413786600 0.664957920 0.999886700
0.163616790 0.914948420 0.999612840
0.913792360 0.414691950 0.000252250
0.913648270 0.164945880 0.999885460
0.663880670 0.414657020 0.999752040
0.163714950 0.165006740 0.000336620
0.913416650 0.914997400 0.999619910
0.913498070 0.664744040 0.999984710
0.663684830 0.914710490 0.999730110
0.163545420 0.664908870 0.999829240
0.663936090 0.164552420 0.999831290
0.413777990 0.414573200 0.999793950
0.413642250 0.164592330 0.000177450
0.163577950 0.414585650 0.000240350
0.747270810 0.747665870 0.078944280
0.747449680 0.497898570 0.079007380
0.497415920 0.747808710 0.079107570
0.997767400 0.497605550 0.079606280
0.497202940 0.997751390 0.078992510
0.247223420 0.248451050 0.079900900
0.247499370 0.998117090 0.078875020
0.998202930 0.248605800 0.079601290
0.497464950 0.497682950 0.078644980
0.247233140 0.748127450 0.078636120
0.247248370 0.497752550 0.078967460
0.997226650 0.747634470 0.078682230
0.747559950 0.247994690 0.078961070
0.747034850 0.998157870 0.078902460
0.496635760 0.248047580 0.078967500
0.997134710 0.998688940 0.078655600
0.329578530 0.331619650 0.157366270
0.080771680 0.581215980 0.157060660
0.081799330 0.332056090 0.158695380
0.830559400 0.580851770 0.156989570
0.580500540 0.081353880 0.156845320
0.580978390 0.830979400 0.156804070
0.330725420 0.080651270 0.157138030
0.830684430 0.831701630 0.156408750
0.581290340 0.580331650 0.156775850
0.581521000 0.330210550 0.156194210
0.330901770 0.582004620 0.155987390
0.831901570 0.330519620 0.156813710
0.330265500 0.831698380 0.156536940
0.080814910 0.081888650 0.156894590
0.079751060 0.832728970 0.155926070
0.830927270 0.081472420 0.156807230
0.414062220 0.414180570 0.233398460
0.414690480 0.162409390 0.236082130
0.160425380 0.415960670 0.238354050
0.664799980 0.163331750 0.236208070
0.163177000 0.667896640 0.234336450
0.913822090 0.915005540 0.235895800
0.911383680 0.666768500 0.235480040
0.663981370 0.914232380 0.236029250
0.164343290 0.162935710 0.236749370
0.912198980 0.414460820 0.236603190
0.914300240 0.163997730 0.236244530
0.665281350 0.413985790 0.235751470
0.414339660 0.913944590 0.236166430
0.414909700 0.665456770 0.235728970
0.164295790 0.914677730 0.235805110
0.663872140 0.664361250 0.236209940
0.519702000 0.367364210 0.316675990
0.425801280 0.528789370 0.313687590
0.250718950 0.458111050 0.320401290
0.092640170 0.568933170 0.318390250
0.422474930 0.443467130 0.320631720
0.157309530 0.467725510 0.318856300
0.568192990 0.445334310 0.403949000
0.309612170 0.573328280 0.412052590
0.440465210 0.444024420 0.413802590
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)
0.66351810 0.66486955 0.99990104
0.41378457 0.91461916 0.99976010
0.41378660 0.66495792 0.99988670
0.16361679 0.91494842 0.99961284
0.91379236 0.41469195 0.00025225
0.91364827 0.16494588 0.99988546
0.66388067 0.41465702 0.99975204
0.16371495 0.16500674 0.00033662
0.91341665 0.91499740 0.99961991
0.91349807 0.66474404 0.99998471
0.66368483 0.91471049 0.99973011
0.16354542 0.66490887 0.99982924
0.66393609 0.16455242 0.99983129
0.41377799 0.41457320 0.99979395
0.41364225 0.16459233 0.00017745
0.16357795 0.41458565 0.00024035
0.74727081 0.74766587 0.07894428
0.74744968 0.49789857 0.07900738
0.49741592 0.74780871 0.07910757
0.99776740 0.49760555 0.07960628
0.49720294 0.99775139 0.07899251
0.24722342 0.24845105 0.07990090
0.24749937 0.99811709 0.07887502
0.99820293 0.24860580 0.07960129
0.49746495 0.49768295 0.07864498
0.24723314 0.74812745 0.07863612
0.24724837 0.49775255 0.07896746
0.99722665 0.74763447 0.07868223
0.74755995 0.24799469 0.07896107
0.74703485 0.99815787 0.07890246
0.49663576 0.24804758 0.07896750
0.99713471 0.99868894 0.07865560
0.32957853 0.33161965 0.15736627
0.08077168 0.58121598 0.15706066
0.08179933 0.33205609 0.15869538
0.83055940 0.58085177 0.15698957
0.58050054 0.08135388 0.15684532
0.58097839 0.83097940 0.15680407
0.33072542 0.08065127 0.15713803
0.83068443 0.83170163 0.15640875
0.58129034 0.58033165 0.15677585
0.58152100 0.33021055 0.15619421
0.33090177 0.58200462 0.15598739
0.83190157 0.33051962 0.15681371
0.33026550 0.83169838 0.15653694
0.08081491 0.08188865 0.15689459
0.07975106 0.83272897 0.15592607
0.83092727 0.08147242 0.15680723
0.41406222 0.41418057 0.23339846
0.41469048 0.16240939 0.23608213
0.16042538 0.41596067 0.23835405
0.66479998 0.16333175 0.23620807
0.16317700 0.66789664 0.23433645
0.91382209 0.91500554 0.23589580
0.91138368 0.66676850 0.23548004
0.66398137 0.91423238 0.23602925
0.16434329 0.16293571 0.23674937
0.91219898 0.41446082 0.23660319
0.91430024 0.16399773 0.23624453
0.66528135 0.41398579 0.23575147
0.41433966 0.91394459 0.23616643
0.41490970 0.66545677 0.23572897
0.16429579 0.91467773 0.23580511
0.66387214 0.66436125 0.23620994
0.51970200 0.36736421 0.31667599
0.42580128 0.52878937 0.31368759
0.25071895 0.45811105 0.32040129
0.09264017 0.56893317 0.31839025
0.42247493 0.44346713 0.32063172
0.15730953 0.46772551 0.31885630
0.56819299 0.44533431 0.40394900
0.30961217 0.57332828 0.41205259
0.44046521 0.44402442 0.41380259
position of ions in cartesian coordinates (Angst):
11.04202949 6.38376945 29.04953570
9.65773331 8.78174952 29.04544106
8.27377129 6.38461794 29.04911909
6.88597347 8.78491092 29.04116280
12.42994815 3.98168002 0.00732847
11.04389586 1.58373394 29.04908307
9.65900869 3.98134464 29.04520689
2.72979778 1.58431829 0.00977962
15.19920079 8.78538121 29.04136820
13.81283657 6.38256436 29.05196652
12.42885869 8.78262643 29.04456977
5.49910053 6.38414698 29.04744974
8.27318086 1.57995612 29.04750930
6.88568073 3.98053984 29.04642448
5.49841941 1.58033931 0.00515535
4.11180701 3.98065938 0.00698275
12.42956462 7.17874136 2.29352165
11.04697527 4.78059144 2.29535485
9.66024035 7.18011285 2.29826562
13.82059836 4.77777800 2.31275434
11.04342374 9.57994669 2.29492285
4.11821714 2.38551190 2.32131376
8.27701256 9.58345797 2.29150948
12.44510945 2.38699774 2.31260937
8.27422437 4.77852116 2.28482626
6.88825590 7.18317324 2.28456886
5.50048409 4.77918943 2.29419508
15.20062587 7.17843988 2.28590846
9.66286823 2.38113014 2.29400944
13.81553835 9.58384952 2.29230668
6.88119011 2.38163797 2.29419624
16.59131436 9.58894861 2.28513480
5.49232093 3.18405827 4.57186951
4.11744906 5.58056662 4.56299080
2.74763719 3.18824877 4.61048336
12.42825128 5.57706965 4.56092547
6.88693237 0.78112227 4.55673466
11.04774161 7.97867929 4.55553625
4.11380580 0.77437614 4.56523859
13.82021106 7.98561381 4.54405125
9.66174697 5.57207569 4.55471639
8.27777054 3.17052875 4.53781834
6.89498805 5.58813878 4.53180972
11.05542811 3.17349629 4.55581631
8.27209859 7.98558260 4.54777548
1.34993241 0.78625689 4.55816607
5.50038316 7.99547785 4.53002823
9.66404551 0.78226044 4.55562805
6.88665543 3.97676998 6.78078792
5.49794002 1.55937973 6.85875501
4.08447714 3.99386168 6.92475976
8.27599200 1.56823581 6.86241387
5.51157845 6.41283417 6.80803879
15.20374099 8.78545936 6.85334167
13.80061703 6.40200229 6.84126284
12.42949602 8.77803584 6.85721872
2.72528348 1.56443322 6.87813994
12.41100125 3.97946082 6.87389306
11.04586817 1.57463024 6.86347312
9.67081696 3.97489980 6.84914854
9.66014809 8.77527261 6.86120412
8.28898834 6.38940767 6.84849486
6.89200092 8.78231188 6.85070691
11.04313696 6.37888899 6.86246820
7.79834894 3.52726098 9.20020093
7.65213333 5.07719060 9.11338071
5.31921140 4.39857011 9.30842988
4.18094468 5.46263277 9.25000432
7.14227488 4.25796597 9.31512442
4.33688781 4.49088370 9.26354419
8.76818700 4.27589377 11.73569226
6.61085554 5.50483258 11.97112109
7.34482062 4.26331681 12.02196281
--------------------------------------------------------------------------------------------------------
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 4682 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4215860E+04 (-0.2538019E+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 266,
dipolmoment 0.000000 0.000000 -0.000152 electrons x Angstroem
Tr[quadrupol] -14405.858422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010413 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64181198
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400701.05298224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.17945859
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00184618
eigenvalues EBANDS = 2462.84914025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4215.86008173 eV
energy without entropy = 4215.86192791 energy(sigma->0) = 4215.86069712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.4322255E+04 (-0.3929291E+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 266,
dipolmoment 0.000000 0.000000 -0.000152 electrons x Angstroem
Tr[quadrupol] -14405.858422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010413 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64181198
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400701.05298224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.17945859
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00111851
eigenvalues EBANDS = -1859.40868487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.39477870 eV
energy without entropy = -106.39589722 energy(sigma->0) = -106.39515154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10192
total energy-change (2. order) :-0.3210543E+03 (-0.3000691E+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 266,
dipolmoment 0.000000 0.000000 -0.000152 electrons x Angstroem
Tr[quadrupol] -14405.858422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010413 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64181198
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400701.05298224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.17945859
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00968754
eigenvalues EBANDS = -2180.47152764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.44905245 eV
energy without entropy = -427.45873999 energy(sigma->0) = -427.45228163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10768
total energy-change (2. order) :-0.8457749E+01 (-0.8358833E+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 266,
dipolmoment 0.000000 0.000000 -0.000152 electrons x Angstroem
Tr[quadrupol] -14405.858422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010413 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64181198
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400701.05298224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.17945859
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01159963
eigenvalues EBANDS = -2188.93118916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.90680188 eV
energy without entropy = -435.91840151 energy(sigma->0) = -435.91066842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11184
total energy-change (2. order) :-0.2947646E+00 (-0.2939676E+00)
number of electron 674.0000008 magnetization 69.8733351
augmentation part 188.3569944 magnetization 53.6294888
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000152 electrons x Angstroem
Tr[quadrupol] -14405.858422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010413 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99375E+01 rms(broyden)= 0.99371E+01
rms(prec ) = 0.10013E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64181198
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400701.05298224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.17945859
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01181630
eigenvalues EBANDS = -2189.22617048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.20156652 eV
energy without entropy = -436.21338282 energy(sigma->0) = -436.20550529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9712
total energy-change (2. order) : 0.4742170E+02 (-0.1106940E+02)
number of electron 674.0000009 magnetization 67.0579926
augmentation part 199.3716668 magnetization 50.5095458
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.790658 electrons x Angstroem
Tr[quadrupol] -14393.094150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018289 eV
added-field ion interaction 37.478544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71692E+01 rms(broyden)= 0.71685E+01
rms(prec ) = 0.76556E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9199
0.9199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.11248121
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -399844.83471652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63293618
PAW double counting = 52062.80628974 -50354.56739365
entropy T*S EENTRO = 0.01965390
eigenvalues EBANDS = -2950.34168927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.77986277 eV
energy without entropy = -388.79951668 energy(sigma->0) = -388.78641407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11235
total energy-change (2. order) :-0.3852225E+03 (-0.4068113E+02)
number of electron 674.0000008 magnetization 65.4716689
augmentation part 182.1264252 magnetization 48.1327833
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.209140 electrons x Angstroem
Tr[quadrupol] -14405.477764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.127888 eV
added-field ion interaction -238.746539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14531E+02 rms(broyden)= 0.14530E+02
rms(prec ) = 0.19455E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6172
1.0798 0.1545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1113.77779848
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400701.46540385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.85607153
PAW double counting = 56063.95655935 -54389.43047644
entropy T*S EENTRO = 0.00416926
eigenvalues EBANDS = -2160.09368494
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -774.00239097 eV
energy without entropy = -774.00656023 energy(sigma->0) = -774.00378073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10066
total energy-change (2. order) : 0.2769373E+03 (-0.1114297E+02)
number of electron 674.0000008 magnetization 62.7089349
augmentation part 196.1941640 magnetization 50.2386498
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 2.480105 electrons x Angstroem
Tr[quadrupol] -14408.809683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.179946 eV
added-field ion interaction 95.362076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90749E+01 rms(broyden)= 0.90746E+01
rms(prec ) = 0.10298E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6339
1.4097 0.3309 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1448.83435535
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400417.43920963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.08408991
PAW double counting = 58011.33437111 -56361.24721273
entropy T*S EENTRO = -0.01365439
eigenvalues EBANDS = -2478.01040418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.06508893 eV
energy without entropy = -497.05143454 energy(sigma->0) = -497.06053747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10187
total energy-change (2. order) : 0.8414567E+02 (-0.6697808E+01)
number of electron 674.0000009 magnetization 60.3493392
augmentation part 200.8910851 magnetization 48.3578097
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.200423 electrons x Angstroem
Tr[quadrupol] -14386.688502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001175 eV
added-field ion interaction -8.902422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55094E+01 rms(broyden)= 0.55092E+01
rms(prec ) = 0.72116E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7075
1.7010 0.6196 0.3874 0.1222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.74862835
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -399799.01856090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.36823308
PAW double counting = 60695.05526751 -59073.85084651
entropy T*S EENTRO = -0.00340157
eigenvalues EBANDS = -2883.61131594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.91942034 eV
energy without entropy = -412.91601877 energy(sigma->0) = -412.91828648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10336
total energy-change (2. order) : 0.1525065E+02 (-0.4117178E+01)
number of electron 674.0000009 magnetization 58.6343224
augmentation part 199.9599854 magnetization 43.9232101
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -2.345612 electrons x Angstroem
Tr[quadrupol] -14411.171170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.160959 eV
added-field ion interaction -90.190709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43740E+01 rms(broyden)= 0.43734E+01
rms(prec ) = 0.62822E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6932
1.8490 0.6429 0.4682 0.3799 0.1261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1263.30055770
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400427.11876848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.90692065
PAW double counting = 61179.06060251 -59550.84933616
entropy T*S EENTRO = -0.02664012
eigenvalues EBANDS = -2166.33468047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.66876874 eV
energy without entropy = -397.64212862 energy(sigma->0) = -397.65988870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10333
total energy-change (2. order) : 0.4373964E+01 (-0.2509415E+01)
number of electron 674.0000009 magnetization 56.9081039
augmentation part 199.2871483 magnetization 41.0385310
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.600957 electrons x Angstroem
Tr[quadrupol] -14424.392608
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010565 eV
added-field ion interaction -24.900304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47238E+01 rms(broyden)= 0.47235E+01
rms(prec ) = 0.60084E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6767
2.1463 0.7334 0.4267 0.4267 0.1284 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.74135623
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400662.13818342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58002489
PAW double counting = 61643.24785582 -60016.48891161
entropy T*S EENTRO = -0.00900800
eigenvalues EBANDS = -1993.62051461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.29480507 eV
energy without entropy = -393.28579707 energy(sigma->0) = -393.29180241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9967
total energy-change (2. order) : 0.1658929E+02 (-0.7844645E+00)
number of electron 674.0000009 magnetization 55.9286864
augmentation part 200.3817755 magnetization 39.8318295
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.065573 electrons x Angstroem
Tr[quadrupol] -14416.452537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000126 eV
added-field ion interaction 2.912607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30135E+01 rms(broyden)= 0.30126E+01
rms(prec ) = 0.38380E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6377
2.0758 0.6216 0.6216 0.3799 0.3799 0.1273 0.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.56470658
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400471.36985278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99516550
PAW double counting = 62376.86754971 -60759.28021730
entropy T*S EENTRO = 0.01100205
eigenvalues EBANDS = -2185.88644405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.70551465 eV
energy without entropy = -376.71651670 energy(sigma->0) = -376.70918200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10170
total energy-change (2. order) : 0.5599499E+00 (-0.3344645E+00)
number of electron 674.0000009 magnetization 55.3189598
augmentation part 200.8086772 magnetization 39.3342035
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.261592 electrons x Angstroem
Tr[quadrupol] -14411.523684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002002 eV
added-field ion interaction 8.497444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25077E+01 rms(broyden)= 0.25077E+01
rms(prec ) = 0.32555E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5963
2.0909 0.5763 0.4672 0.4672 0.4126 0.4126 0.1276 0.2164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.14766735
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400358.35218558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.44916101
PAW double counting = 62190.00513982 -60571.34918557
entropy T*S EENTRO = 0.00046389
eigenvalues EBANDS = -2303.43920125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.14556471 eV
energy without entropy = -376.14602860 energy(sigma->0) = -376.14571934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10113
total energy-change (2. order) : 0.1649505E+01 (-0.1335574E+00)
number of electron 674.0000009 magnetization 53.9662129
augmentation part 200.9058458 magnetization 38.1800685
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.279187 electrons x Angstroem
Tr[quadrupol] -14408.567523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002280 eV
added-field ion interaction 7.403018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16957E+01 rms(broyden)= 0.16957E+01
rms(prec ) = 0.20833E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6138
2.1322 0.6963 0.6963 0.6155 0.4147 0.4147 0.1274 0.2340 0.1929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.05296289
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400301.31807007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.94117052
PAW double counting = 62197.98091995 -60579.45903722
entropy T*S EENTRO = -0.01199285
eigenvalues EBANDS = -2356.07458875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.49605991 eV
energy without entropy = -374.48406706 energy(sigma->0) = -374.49206229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10464
total energy-change (2. order) :-0.2238458E+01 (-0.1282563E+00)
number of electron 674.0000009 magnetization 52.2354670
augmentation part 201.0209807 magnetization 36.4952474
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.350209 electrons x Angstroem
Tr[quadrupol] -14403.362754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003588 eV
added-field ion interaction 8.241361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11856E+01 rms(broyden)= 0.11855E+01
rms(prec ) = 0.12638E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6207
2.1126 0.8587 0.8587 0.5454 0.5454 0.3631 0.3631 0.1275 0.2360 0.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.88999846
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400197.64523751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.07224693
PAW double counting = 62277.37786180 -60659.70611672
entropy T*S EENTRO = -0.00722140
eigenvalues EBANDS = -2459.10862499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.73451782 eV
energy without entropy = -376.72729642 energy(sigma->0) = -376.73211069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10437
total energy-change (2. order) :-0.5024261E+01 (-0.1051255E+00)
number of electron 674.0000009 magnetization 49.4761066
augmentation part 201.0325982 magnetization 34.0005320
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.449798 electrons x Angstroem
Tr[quadrupol] -14401.426436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005919 eV
added-field ion interaction 25.347295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13195E+01 rms(broyden)= 0.13195E+01
rms(prec ) = 0.15809E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6456
1.9735 1.0850 1.0850 0.6605 0.6605 0.3642 0.3642 0.3527 0.1275 0.2442
0.1847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.99360178
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400155.74966938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.11654370
PAW double counting = 62232.44673832 -60613.62749274
entropy T*S EENTRO = -0.01160441
eigenvalues EBANDS = -2521.31947179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.75877890 eV
energy without entropy = -381.74717449 energy(sigma->0) = -381.75491076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11233
total energy-change (2. order) :-0.5197680E+01 (-0.1831120E+00)
number of electron 674.0000009 magnetization 47.0028859
augmentation part 200.6675148 magnetization 32.1126007
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.557083 electrons x Angstroem
Tr[quadrupol] -14401.772855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009079 eV
added-field ion interaction 36.379409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10204E+01 rms(broyden)= 0.10204E+01
rms(prec ) = 0.11479E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6671
1.7762 1.7762 0.9802 0.6904 0.6904 0.5733 0.3656 0.3656 0.1275 0.2511
0.2260 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.02255537
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400173.02800015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.09353362
PAW double counting = 62100.72659157 -60478.82073691
entropy T*S EENTRO = -0.00397044
eigenvalues EBANDS = -2520.33900720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.95645851 eV
energy without entropy = -386.95248807 energy(sigma->0) = -386.95513503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10752
total energy-change (2. order) :-0.3817194E+01 (-0.1036614E+00)
number of electron 674.0000009 magnetization 44.7942077
augmentation part 200.4887848 magnetization 30.3194422
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.667428 electrons x Angstroem
Tr[quadrupol] -14401.965502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013032 eV
added-field ion interaction 47.568080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69717E+00 rms(broyden)= 0.69715E+00
rms(prec ) = 0.74246E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6705
1.9555 1.9555 0.8547 0.6720 0.6720 0.7118 0.3766 0.3766 0.3567 0.1275
0.2381 0.2381 0.1821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.20727329
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400177.47504733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.48511000
PAW double counting = 62074.94621799 -60451.93787264
entropy T*S EENTRO = -0.00919514
eigenvalues EBANDS = -2529.38271409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.77365230 eV
energy without entropy = -390.76445716 energy(sigma->0) = -390.77058725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10505
total energy-change (2. order) :-0.3250651E+01 (-0.5294004E-01)
number of electron 674.0000009 magnetization 41.7482945
augmentation part 200.4775728 magnetization 27.9229990
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.735293 electrons x Angstroem
Tr[quadrupol] -14401.134541
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015817 eV
added-field ion interaction 50.211017 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65537E+00 rms(broyden)= 0.65536E+00
rms(prec ) = 0.73098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7043
2.1120 2.1120 0.8646 0.8646 0.7040 0.7040 0.6422 0.3819 0.3819 0.1275
0.3149 0.2430 0.2248 0.1822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.84742555
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400161.60553035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.14611454
PAW double counting = 62105.38847011 -60482.64790179
entropy T*S EENTRO = -0.01325825
eigenvalues EBANDS = -2548.53219918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.02430375 eV
energy without entropy = -394.01104550 energy(sigma->0) = -394.01988434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11440
total energy-change (2. order) :-0.3558824E+01 (-0.9496951E-01)
number of electron 674.0000009 magnetization 38.2822487
augmentation part 200.4903830 magnetization 25.5062429
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.748949 electrons x Angstroem
Tr[quadrupol] -14400.567715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016410 eV
added-field ion interaction 51.143540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73797E+00 rms(broyden)= 0.73796E+00
rms(prec ) = 0.87275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7259
2.2724 2.2724 1.0576 1.0576 0.6990 0.6990 0.6210 0.3742 0.3742 0.3944
0.1275 0.2943 0.2380 0.2250 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.77935514
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400148.14800275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.72169519
PAW double counting = 62109.80523917 -60487.36142104
entropy T*S EENTRO = -0.01661234
eigenvalues EBANDS = -2563.75595670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.58312769 eV
energy without entropy = -397.56651535 energy(sigma->0) = -397.57759025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11944
total energy-change (2. order) :-0.3052807E+01 (-0.1155355E+00)
number of electron 674.0000009 magnetization 35.3907348
augmentation part 200.4337532 magnetization 23.9649085
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.743267 electrons x Angstroem
Tr[quadrupol] -14400.621935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016162 eV
added-field ion interaction 46.320242 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72906E+00 rms(broyden)= 0.72905E+00
rms(prec ) = 0.86030E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7440
2.4463 2.4463 1.2068 1.2068 0.6760 0.6760 0.5906 0.5906 0.3740 0.3740
0.1275 0.3222 0.1821 0.2355 0.2355 0.2143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.95630556
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400152.63152770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.65193811
PAW double counting = 62080.55573582 -60458.07720558
entropy T*S EENTRO = -0.01739317
eigenvalues EBANDS = -2555.46636304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.63593437 eV
energy without entropy = -400.61854120 energy(sigma->0) = -400.63013665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11585
total energy-change (2. order) :-0.2437162E+01 (-0.7468576E-01)
number of electron 674.0000009 magnetization 29.5538946
augmentation part 200.3395503 magnetization 19.2072116
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.680160 electrons x Angstroem
Tr[quadrupol] -14401.304180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013534 eV
added-field ion interaction 40.358121 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63564E+00 rms(broyden)= 0.63563E+00
rms(prec ) = 0.74960E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8271
3.7084 2.4247 1.3855 1.3855 0.6779 0.6779 0.6856 0.6856 0.3765 0.3765
0.4072 0.1275 0.2944 0.2423 0.2252 0.1821 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.99681271
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400169.08189637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.81457476
PAW double counting = 62020.32994835 -60397.49266162
entropy T*S EENTRO = -0.01731317
eigenvalues EBANDS = -2534.01513706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.07309678 eV
energy without entropy = -403.05578361 energy(sigma->0) = -403.06732572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12984
total energy-change (2. order) :-0.4272997E+01 (-0.2133632E+00)
number of electron 674.0000009 magnetization 26.3321562
augmentation part 200.1044383 magnetization 18.3721298
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.459770 electrons x Angstroem
Tr[quadrupol] -14403.152252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006184 eV
added-field ion interaction 21.793879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64473E+00 rms(broyden)= 0.64471E+00
rms(prec ) = 0.76709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8492
4.3985 2.5108 1.4310 1.4310 0.6832 0.6832 0.6781 0.6781 0.5020 0.3766
0.3766 0.1275 0.2964 0.2757 0.2308 0.2308 0.1820 0.1929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.43991972
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400213.61261390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.62714439
PAW double counting = 61883.11815515 -60259.47685289
entropy T*S EENTRO = -0.02237759
eigenvalues EBANDS = -2472.81204402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.34609351 eV
energy without entropy = -407.32371592 energy(sigma->0) = -407.33863431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11788
total energy-change (2. order) :-0.2041088E+01 (-0.6144498E-01)
number of electron 674.0000009 magnetization 25.4010212
augmentation part 199.9909640 magnetization 18.9693343
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.274620 electrons x Angstroem
Tr[quadrupol] -14404.661029
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002206 eV
added-field ion interaction 11.378734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65213E+00 rms(broyden)= 0.65212E+00
rms(prec ) = 0.78814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8052
4.3859 2.5010 1.4284 1.4284 0.6829 0.6829 0.6805 0.6805 0.5006 0.3766
0.3766 0.1275 0.2986 0.2756 0.2311 0.2311 0.1821 0.1930 0.0348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.02875353
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400243.84797090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.01432195
PAW double counting = 61797.33044530 -60173.26867587
entropy T*S EENTRO = -0.02163805
eigenvalues EBANDS = -2433.01499316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.38718157 eV
energy without entropy = -409.36554352 energy(sigma->0) = -409.37996889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10525
total energy-change (2. order) :-0.3510930E+00 (-0.6934473E-02)
number of electron 674.0000009 magnetization 24.4287764
augmentation part 199.9706763 magnetization 18.4155585
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.243669 electrons x Angstroem
Tr[quadrupol] -14405.799280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001737 eV
added-field ion interaction 19.547531 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61264E+00 rms(broyden)= 0.61264E+00
rms(prec ) = 0.73243E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7748
4.3914 2.5033 1.4295 1.4295 0.6828 0.6828 0.6798 0.6798 0.4962 0.3765
0.3765 0.1275 0.2987 0.2732 0.2311 0.2311 0.1821 0.1929 0.1161 0.1161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.19801969
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400254.23107215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.71377638
PAW double counting = 61772.31134591 -60148.16268989
entropy T*S EENTRO = -0.02224327
eigenvalues EBANDS = -2430.93798688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.73827458 eV
energy without entropy = -409.71603131 energy(sigma->0) = -409.73086015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10855
total energy-change (2. order) :-0.5095130E+00 (-0.5637734E-02)
number of electron 674.0000009 magnetization 22.9541313
augmentation part 199.9546405 magnetization 17.4240385
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.214445 electrons x Angstroem
Tr[quadrupol] -14406.605868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001345 eV
added-field ion interaction 21.681866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60490E+00 rms(broyden)= 0.60490E+00
rms(prec ) = 0.71346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7501
4.3872 2.5021 1.4287 1.4287 0.6830 0.6830 0.6795 0.6795 0.4982 0.3766
0.3766 0.1949 0.1275 0.2985 0.2728 0.2310 0.2310 0.1821 0.1928 0.1492
0.1492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.33274652
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400263.88854765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.25057309
PAW double counting = 61752.60904274 -60128.44643101
entropy T*S EENTRO = -0.02114592
eigenvalues EBANDS = -2423.47660096
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.24778756 eV
energy without entropy = -410.22664165 energy(sigma->0) = -410.24073892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11359
total energy-change (2. order) :-0.6726976E+00 (-0.7202530E-02)
number of electron 674.0000009 magnetization 23.4470366
augmentation part 199.9406973 magnetization 18.6286210
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.088117 electrons x Angstroem
Tr[quadrupol] -14406.861903
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000227 eV
added-field ion interaction 6.017273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65679E+00 rms(broyden)= 0.65679E+00
rms(prec ) = 0.79560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7782
4.3550 2.4865 1.4203 1.4203 0.9774 0.6848 0.6848 0.6748 0.6748 0.4670
0.4178 0.4178 0.3760 0.3760 0.1275 0.3002 0.2633 0.2350 0.2280 0.1821
0.1927 0.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.66927080
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400275.93055113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.70376369
PAW double counting = 61726.85570396 -60102.70565240
entropy T*S EENTRO = -0.01595859
eigenvalues EBANDS = -2395.88963712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.92048516 eV
energy without entropy = -410.90452658 energy(sigma->0) = -410.91516563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10255
total energy-change (2. order) : 0.3975352E+00 (-0.6783371E-03)
number of electron 674.0000009 magnetization 25.0112813
augmentation part 199.9488789 magnetization 19.9470197
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.095837 electrons x Angstroem
Tr[quadrupol] -14406.556178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000269 eV
added-field ion interaction 4.828774 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67392E+00 rms(broyden)= 0.67392E+00
rms(prec ) = 0.82413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8377
4.4139 2.5104 2.1510 1.4239 1.4239 0.7319 0.7319 0.6570 0.6570 0.6669
0.6669 0.4918 0.3761 0.3761 0.1275 0.3032 0.3032 0.2412 0.2412 0.2241
0.1821 0.1921 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.48073110
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400271.55434154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.11069959
PAW double counting = 61733.98570533 -60109.85348670
entropy T*S EENTRO = -0.01632345
eigenvalues EBANDS = -2399.06850989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.52294994 eV
energy without entropy = -410.50662649 energy(sigma->0) = -410.51750879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11505
total energy-change (2. order) : 0.5312692E+00 (-0.3395998E-02)
number of electron 674.0000009 magnetization 28.6893202
augmentation part 199.9676121 magnetization 22.8045059
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.195192 electrons x Angstroem
Tr[quadrupol] -14406.093373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001115 eV
added-field ion interaction 16.823364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63843E+00 rms(broyden)= 0.63843E+00
rms(prec ) = 0.76729E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0047
5.5430 4.7435 2.5863 1.4434 1.4434 0.9877 0.9877 0.6824 0.6824 0.6889
0.6889 0.5568 0.3762 0.3762 0.1275 0.3200 0.3155 0.3048 0.2437 0.2437
0.2253 0.1821 0.1923 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.47447491
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400261.48669766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.61385475
PAW double counting = 61738.18543798 -60114.02478873
entropy T*S EENTRO = -0.02075750
eigenvalues EBANDS = -2421.12578009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.99168071 eV
energy without entropy = -409.97092321 energy(sigma->0) = -409.98476154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14261
total energy-change (2. order) : 0.6320467E+00 (-0.1323167E-01)
number of electron 674.0000009 magnetization 33.7596036
augmentation part 199.9815976 magnetization 25.8612977
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.351868 electrons x Angstroem
Tr[quadrupol] -14405.291669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003622 eV
added-field ion interaction 36.626169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59025E+00 rms(broyden)= 0.59024E+00
rms(prec ) = 0.69139E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1424
9.1916 5.0816 2.5661 1.4458 1.4458 1.0563 1.0563 0.6836 0.6836 0.7136
0.7136 0.5531 0.3763 0.3763 0.3512 0.3512 0.1275 0.3003 0.2520 0.2369
0.2290 0.2225 0.1821 0.1922 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.27477237
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400242.61271243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.38899864
PAW double counting = 61746.02960369 -60121.74166863
entropy T*S EENTRO = -0.01833252
eigenvalues EBANDS = -2460.07287075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.35963400 eV
energy without entropy = -409.34130147 energy(sigma->0) = -409.35352316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15067
total energy-change (2. order) : 0.5554389E+00 (-0.1880768E-01)
number of electron 674.0000009 magnetization 27.4991733
augmentation part 199.9730972 magnetization 17.7521294
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.424735 electrons x Angstroem
Tr[quadrupol] -14402.817865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005278 eV
added-field ion interaction 29.003902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69103E+00 rms(broyden)= 0.69102E+00
rms(prec ) = 0.80656E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0257
5.9826 5.8624 2.5023 1.4508 1.4508 1.0573 1.0573 0.5858 0.6841 0.6841
0.7033 0.7033 0.5973 0.3762 0.3762 0.3687 0.1275 0.3246 0.3062 0.2442
0.2442 0.2253 0.1821 0.2092 0.1923 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.65085004
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400218.27518020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.43451742
PAW double counting = 61777.98372097 -60153.65252904
entropy T*S EENTRO = -0.01004149
eigenvalues EBANDS = -2477.32810846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.80419512 eV
energy without entropy = -408.79415363 energy(sigma->0) = -408.80084796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15106
total energy-change (2. order) :-0.1710660E+01 (-0.2625660E-01)
number of electron 674.0000009 magnetization 16.1984675
augmentation part 199.9551113 magnetization 8.8116167
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.212170 electrons x Angstroem
Tr[quadrupol] -14405.046790
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001317 eV
added-field ion interaction 10.690246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71508E+00 rms(broyden)= 0.71507E+00
rms(prec ) = 0.83912E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0618
7.9253 3.0776 3.0776 2.4104 1.4937 1.4937 1.0673 1.0673 0.6845 0.6845
0.6933 0.6933 0.6007 0.3761 0.3761 0.4515 0.3566 0.1275 0.2987 0.2763
0.2429 0.2429 0.2250 0.1923 0.1702 0.1821 0.1813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.34115436
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400254.22331423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.50544653
PAW double counting = 61706.20973751 -60081.82544854
entropy T*S EENTRO = -0.01958055
eigenvalues EBANDS = -2422.89542589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.51485519 eV
energy without entropy = -410.49527463 energy(sigma->0) = -410.50832834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16773
total energy-change (2. order) :-0.2035173E+01 (-0.8690351E-01)
number of electron 674.0000009 magnetization 3.0426394
augmentation part 199.8777890 magnetization 0.3567324
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.212280 electrons x Angstroem
Tr[quadrupol] -14410.432625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001318 eV
added-field ion interaction -6.262251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67966E+00 rms(broyden)= 0.67963E+00
rms(prec ) = 0.75177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1614
10.1067 3.7563 3.7563 2.4054 1.5061 1.5061 1.0530 1.0530 0.6846 0.6846
0.6802 0.6802 0.5498 0.5498 0.3762 0.3762 0.3758 0.1275 0.2970 0.2970
0.2584 0.2435 0.2435 0.2251 0.1925 0.1703 0.1822 0.1832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.38865654
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400333.87775625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.44955003
PAW double counting = 61579.19592618 -59954.71364204
entropy T*S EENTRO = -0.00069320
eigenvalues EBANDS = -2326.38464499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.55002809 eV
energy without entropy = -412.54933489 energy(sigma->0) = -412.54979702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16611
total energy-change (2. order) :-0.1960874E+01 (-0.6765716E-01)
number of electron 674.0000009 magnetization 3.0556322
augmentation part 199.6063204 magnetization 2.2293944
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.560866 electrons x Angstroem
Tr[quadrupol] -14416.358412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009203 eV
added-field ion interaction -14.872110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61640E+00 rms(broyden)= 0.61579E+00
rms(prec ) = 0.66011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1524
11.2620 3.5663 3.5663 2.3612 1.5269 1.5269 0.9604 0.9604 0.6842 0.6842
0.6736 0.6396 0.6396 0.3760 0.3760 0.4052 0.4052 0.3421 0.3421 0.1275
0.2848 0.2705 0.2431 0.2431 0.2250 0.1923 0.1702 0.1821 0.1815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.77091262
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400414.35195663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60949449
PAW double counting = 61466.66276012 -59842.00505636
entropy T*S EENTRO = 0.00650340
eigenvalues EBANDS = -2237.59613542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.51090215 eV
energy without entropy = -414.51740556 energy(sigma->0) = -414.51306995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12417
total energy-change (2. order) :-0.3902802E+00 (-0.5065002E-02)
number of electron 674.0000009 magnetization 1.4754356
augmentation part 199.8804147 magnetization 1.1734962
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.520597 electrons x Angstroem
Tr[quadrupol] -14415.860239
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007929 eV
added-field ion interaction -12.251066 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45375E+00 rms(broyden)= 0.45336E+00
rms(prec ) = 0.46379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1657
12.7489 3.4064 3.4064 2.2408 1.5454 1.5454 0.8783 0.8783 0.6840 0.6840
0.7197 0.7197 0.6000 0.5200 0.5200 0.3762 0.3762 0.3994 0.3539 0.1275
0.2906 0.2771 0.2437 0.2437 0.2248 0.2357 0.1925 0.1702 0.1821 0.1814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.39323109
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400397.47793846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.19647605
PAW double counting = 61477.88853227 -59853.34146011
entropy T*S EENTRO = 0.00504111
eigenvalues EBANDS = -2256.95763994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.90118237 eV
energy without entropy = -414.90622347 energy(sigma->0) = -414.90286274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11996
total energy-change (2. order) :-0.1886586E+00 (-0.4157449E-02)
number of electron 674.0000009 magnetization 5.1613267
augmentation part 199.4361161 magnetization 4.7517334
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.617914 electrons x Angstroem
Tr[quadrupol] -14416.498743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011170 eV
added-field ion interaction -36.664688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64378E+00 rms(broyden)= 0.64281E+00
rms(prec ) = 0.72662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1322
11.9611 3.4940 3.4940 2.2909 1.5138 1.5138 0.9356 0.9356 0.7150 0.7150
0.6844 0.6844 0.6659 0.6659 0.6559 0.4524 0.3762 0.3762 0.3729 0.1275
0.3018 0.3018 0.2534 0.2434 0.2434 0.2251 0.1925 0.1821 0.1807 0.1705
0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.97636677
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400422.03737223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.03892764
PAW double counting = 61531.72963660 -59907.74788964
entropy T*S EENTRO = 0.01020706
eigenvalues EBANDS = -2207.45229276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.08984094 eV
energy without entropy = -415.10004800 energy(sigma->0) = -415.09324329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13759
total energy-change (2. order) :-0.1325586E+00 (-0.9972690E-02)
number of electron 674.0000009 magnetization 1.7923620
augmentation part 199.9612143 magnetization 1.1290740
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.411737 electrons x Angstroem
Tr[quadrupol] -14413.894575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004960 eV
added-field ion interaction -33.030144 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34229E+00 rms(broyden)= 0.34058E+00
rms(prec ) = 0.35804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2483
15.6704 3.4380 3.4380 1.9807 1.6592 1.6592 1.1064 1.1064 0.9958 0.9958
0.6845 0.6845 0.6319 0.6319 0.5761 0.5761 0.3761 0.3761 0.4363 0.3570
0.1275 0.3013 0.3013 0.2442 0.2442 0.2450 0.2251 0.1924 0.1702 0.1821
0.1816 0.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.61712145
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400372.85113556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.79729068
PAW double counting = 61544.67844670 -59920.83821112
entropy T*S EENTRO = 0.00705192
eigenvalues EBANDS = -2260.02553925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.22239955 eV
energy without entropy = -415.22945146 energy(sigma->0) = -415.22475019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13846
total energy-change (2. order) :-0.7979961E+00 (-0.9136530E-02)
number of electron 674.0000009 magnetization 2.1388017
augmentation part 200.0055491 magnetization 2.1478763
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.540772 electrons x Angstroem
Tr[quadrupol] -14415.921714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008555 eV
added-field ion interaction -27.246969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32308E+00 rms(broyden)= 0.32301E+00
rms(prec ) = 0.35603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2647
16.8748 3.4417 3.4417 1.8361 1.8361 1.7525 1.1263 1.1263 1.0670 1.0670
0.6843 0.6843 0.6364 0.6364 0.5237 0.5237 0.5250 0.3761 0.3761 0.3497
0.1275 0.3154 0.2885 0.2885 0.2251 0.2439 0.2439 0.2384 0.1924 0.1702
0.1821 0.1815 0.1524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.39670159
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400378.09728385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.88139594
PAW double counting = 61611.50429698 -59988.63272586
entropy T*S EENTRO = 0.00352978
eigenvalues EBANDS = -2259.46888589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02039569 eV
energy without entropy = -416.02392547 energy(sigma->0) = -416.02157228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12067
total energy-change (2. order) :-0.3916853E+00 (-0.3286581E-02)
number of electron 674.0000009 magnetization 2.3242282
augmentation part 200.0263764 magnetization 2.2617165
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.534115 electrons x Angstroem
Tr[quadrupol] -14416.058403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008346 eV
added-field ion interaction -18.943547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24630E+00 rms(broyden)= 0.24629E+00
rms(prec ) = 0.28661E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2847
18.0427 3.4363 3.4363 1.9956 1.9956 1.6208 1.1506 1.1506 1.1039 1.1039
0.6846 0.6846 0.6502 0.6502 0.6249 0.5353 0.5353 0.3761 0.3761 0.3924
0.3786 0.1275 0.3053 0.3053 0.2545 0.2429 0.2429 0.2250 0.1924 0.1821
0.1821 0.1702 0.1636 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.70033282
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400366.69601697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.40555872
PAW double counting = 61646.85878797 -60024.34150763
entropy T*S EENTRO = 0.00455426
eigenvalues EBANDS = -2278.73636576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41208096 eV
energy without entropy = -416.41663522 energy(sigma->0) = -416.41359904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11324
total energy-change (2. order) :-0.2189191E+00 (-0.2048880E-02)
number of electron 674.0000009 magnetization 1.7604102
augmentation part 200.0394389 magnetization 1.6914317
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.505016 electrons x Angstroem
Tr[quadrupol] -14415.388976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007461 eV
added-field ion interaction -31.472484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24258E+00 rms(broyden)= 0.24258E+00
rms(prec ) = 0.31334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3174
19.3308 3.3893 3.3893 2.1878 2.1878 1.4784 1.3575 1.3575 1.0374 1.0374
0.6852 0.6852 0.7247 0.7247 0.6041 0.6041 0.5831 0.5395 0.3761 0.3761
0.3718 0.3551 0.1275 0.2976 0.2976 0.2444 0.2444 0.2425 0.2251 0.1924
0.1820 0.1819 0.1702 0.1608 0.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.17228000
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400358.42662628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.10142390
PAW double counting = 61679.12882124 -60056.90916578
entropy T*S EENTRO = 0.00356120
eigenvalues EBANDS = -2274.09386993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63100001 eV
energy without entropy = -416.63456121 energy(sigma->0) = -416.63218708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11560
total energy-change (2. order) :-0.4453961E-01 (-0.2369463E-02)
number of electron 674.0000009 magnetization 0.5632705
augmentation part 200.0796727 magnetization 0.5990756
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.496059 electrons x Angstroem
Tr[quadrupol] -14414.791208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007199 eV
added-field ion interaction -36.834549 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24758E+00 rms(broyden)= 0.24757E+00
rms(prec ) = 0.32581E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3423
20.7294 3.2713 3.2713 2.4000 2.4000 1.4091 1.4091 1.3444 1.0568 1.0568
0.8555 0.8555 0.6848 0.6848 0.6193 0.6193 0.5564 0.5564 0.3761 0.3761
0.4047 0.3651 0.1275 0.3003 0.2942 0.2942 0.2432 0.2432 0.2455 0.2250
0.1924 0.1821 0.1817 0.1702 0.1602 0.1602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.81047788
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400339.64858226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89266352
PAW double counting = 61691.53772505 -60069.52517662
entropy T*S EENTRO = 0.00206520
eigenvalues EBANDS = -2287.13728803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67553963 eV
energy without entropy = -416.67760483 energy(sigma->0) = -416.67622803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11232
total energy-change (2. order) : 0.4827106E-01 (-0.1781869E-02)
number of electron 674.0000009 magnetization 0.6985002
augmentation part 200.1055410 magnetization 0.9318871
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.519708 electrons x Angstroem
Tr[quadrupol] -14414.518719
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007902 eV
added-field ion interaction -40.141145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20174E+00 rms(broyden)= 0.20174E+00
rms(prec ) = 0.26036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3485
21.4049 3.2233 3.2233 2.5679 2.5679 1.3381 1.3381 1.1517 1.1517 1.0607
1.0607 1.0665 0.6844 0.6844 0.6366 0.6366 0.5597 0.5597 0.5176 0.3761
0.3761 0.3690 0.3555 0.1275 0.2998 0.2998 0.2578 0.2251 0.2427 0.2427
0.2404 0.1924 0.1821 0.1817 0.1702 0.1601 0.1601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.50317830
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400325.51734931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77616267
PAW double counting = 61690.29148966 -60068.36636256
entropy T*S EENTRO = 0.00361177
eigenvalues EBANDS = -2297.71057473
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62726857 eV
energy without entropy = -416.63088034 energy(sigma->0) = -416.62847249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10834
total energy-change (2. order) :-0.1392743E+00 (-0.9874200E-03)
number of electron 674.0000009 magnetization 0.7498755
augmentation part 200.1260864 magnetization 0.9053026
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.496377 electrons x Angstroem
Tr[quadrupol] -14413.644183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007208 eV
added-field ion interaction -38.339096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12501E+00 rms(broyden)= 0.12501E+00
rms(prec ) = 0.14413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3236
21.4717 3.2018 3.2018 2.5653 2.5653 1.4008 1.4008 1.0544 1.0544 1.1198
1.1198 1.1235 0.6844 0.6844 0.6352 0.6352 0.5687 0.5687 0.4708 0.3761
0.3761 0.3596 0.3596 0.3422 0.1275 0.3018 0.2805 0.2473 0.2473 0.2408
0.2408 0.2250 0.1924 0.1821 0.1817 0.1702 0.1601 0.1601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.30592090
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400302.20058980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50932097
PAW double counting = 61698.07210098 -60076.20246316
entropy T*S EENTRO = 0.00230123
eigenvalues EBANDS = -2322.64570957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76654282 eV
energy without entropy = -416.76884405 energy(sigma->0) = -416.76730990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.2240815E+00 (-0.2618656E-03)
number of electron 674.0000009 magnetization 0.7155722
augmentation part 200.1325046 magnetization 0.8419934
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.481512 electrons x Angstroem
Tr[quadrupol] -14413.407111
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006783 eV
added-field ion interaction -35.754342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10622E+00 rms(broyden)= 0.10622E+00
rms(prec ) = 0.11903E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2999
21.5257 3.1815 3.1815 2.5501 2.5501 1.4190 1.4190 1.2109 1.0977 1.0977
1.0430 1.0430 0.6844 0.6844 0.6373 0.6373 0.5593 0.5593 0.4217 0.4217
0.3762 0.3762 0.4010 0.3640 0.1275 0.3014 0.2931 0.2931 0.2550 0.2421
0.2421 0.2251 0.2290 0.1924 0.1821 0.1817 0.1702 0.1601 0.1601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.89110054
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400294.22146622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25437768
PAW double counting = 61699.36637144 -60077.50033235
entropy T*S EENTRO = 0.00230833
eigenvalues EBANDS = -2333.17555935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99062430 eV
energy without entropy = -416.99293263 energy(sigma->0) = -416.99139375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10370
total energy-change (2. order) :-0.8179330E-01 (-0.9408087E-04)
number of electron 674.0000009 magnetization 0.5132914
augmentation part 200.1360094 magnetization 0.6376901
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.470202 electrons x Angstroem
Tr[quadrupol] -14413.257182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006468 eV
added-field ion interaction -34.914554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10173E+00 rms(broyden)= 0.10173E+00
rms(prec ) = 0.11497E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3068
21.7825 3.1283 3.1283 2.5640 2.5640 1.4568 1.4568 1.4215 1.1967 1.1967
1.0306 1.0306 0.6849 0.6849 0.7698 0.7698 0.6222 0.6222 0.5438 0.5438
0.4539 0.3761 0.3761 0.3728 0.3419 0.2988 0.2988 0.1275 0.2554 0.2428
0.2428 0.2409 0.2250 0.1924 0.1821 0.1817 0.1601 0.1601 0.1702 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.73120330
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400290.24546969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15698573
PAW double counting = 61698.28758207 -60076.41683944
entropy T*S EENTRO = 0.00225770
eigenvalues EBANDS = -2337.98071289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07241760 eV
energy without entropy = -417.07467530 energy(sigma->0) = -417.07317017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11778
total energy-change (2. order) :-0.8825013E-01 (-0.3180358E-03)
number of electron 674.0000009 magnetization 0.5744188
augmentation part 200.1473641 magnetization 0.7087217
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.450989 electrons x Angstroem
Tr[quadrupol] -14413.320407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005950 eV
added-field ion interaction -21.377664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88979E-01 rms(broyden)= 0.88979E-01
rms(prec ) = 0.99151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3080
21.8953 3.1204 3.1204 2.6634 2.6634 1.6203 1.4892 1.4892 1.1884 1.1884
1.0865 1.0865 0.9079 0.9079 0.6847 0.6847 0.6390 0.6390 0.5502 0.5502
0.5098 0.3761 0.3761 0.3636 0.3636 0.1275 0.3207 0.2987 0.2987 0.2250
0.2512 0.2431 0.2431 0.2416 0.1924 0.1821 0.1817 0.1702 0.1600 0.1600
0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.26861097
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400276.79270439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00599289
PAW double counting = 61694.20041572 -60072.33077497
entropy T*S EENTRO = 0.00238283
eigenvalues EBANDS = -2364.90716641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16066773 eV
energy without entropy = -417.16305056 energy(sigma->0) = -417.16146201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12351
total energy-change (2. order) :-0.1094142E+00 (-0.4253262E-03)
number of electron 674.0000009 magnetization 1.0457396
augmentation part 200.1644191 magnetization 1.1324280
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.393219 electrons x Angstroem
Tr[quadrupol] -14412.205989
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004523 eV
added-field ion interaction -22.158901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72909E-01 rms(broyden)= 0.72908E-01
rms(prec ) = 0.83151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3041
21.7500 3.1260 3.1260 2.7250 2.7250 1.7593 1.7593 1.6472 1.1114 1.1114
1.0566 1.0566 1.0649 1.0649 0.6847 0.6847 0.6420 0.6420 0.5469 0.5469
0.5182 0.5182 0.3761 0.3761 0.3787 0.3484 0.1275 0.2966 0.2966 0.2911
0.2250 0.2494 0.2430 0.2430 0.2408 0.1924 0.1821 0.1817 0.1702 0.1601
0.1601 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.48880061
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400254.27400156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80310033
PAW double counting = 61696.01133471 -60074.18074387
entropy T*S EENTRO = 0.00200511
eigenvalues EBANDS = -2386.51315286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27008190 eV
energy without entropy = -417.27208701 energy(sigma->0) = -417.27075027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13147
total energy-change (2. order) :-0.5581525E-01 (-0.7437618E-03)
number of electron 674.0000009 magnetization 1.1844532
augmentation part 200.1787226 magnetization 1.1373231
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.328737 electrons x Angstroem
Tr[quadrupol] -14410.954967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003162 eV
added-field ion interaction -18.525151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47739E-01 rms(broyden)= 0.47737E-01
rms(prec ) = 0.50769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3207
21.6779 3.7555 3.1278 3.1278 2.3027 2.3027 1.8350 1.8350 1.0889 1.0889
1.1362 1.1362 1.1690 0.6847 0.6847 0.8531 0.7534 0.6419 0.6419 0.6085
0.5442 0.5442 0.3761 0.3761 0.3743 0.3743 0.3428 0.1275 0.2979 0.2979
0.2724 0.2250 0.2433 0.2433 0.2470 0.2410 0.1924 0.1821 0.1817 0.1702
0.1601 0.1601 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.12391252
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400225.93362747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65026447
PAW double counting = 61708.23239467 -60086.48497747
entropy T*S EENTRO = 0.00140387
eigenvalues EBANDS = -2418.30784337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32589716 eV
energy without entropy = -417.32730102 energy(sigma->0) = -417.32636511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13880
total energy-change (2. order) :-0.8201860E-01 (-0.1244587E-02)
number of electron 674.0000009 magnetization 0.7992862
augmentation part 200.1985662 magnetization 0.6594534
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.230874 electrons x Angstroem
Tr[quadrupol] -14409.430288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001559 eV
added-field ion interaction -8.188465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47981E-01 rms(broyden)= 0.47978E-01
rms(prec ) = 0.49739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3417
21.8561 4.9386 3.1356 3.1356 2.5007 2.5007 1.7581 1.7581 1.1945 1.1592
1.1592 1.0864 1.0864 0.8577 0.8577 0.6847 0.6847 0.6397 0.6397 0.5595
0.5595 0.5315 0.5315 0.3761 0.3761 0.3811 0.3627 0.1275 0.3260 0.2979
0.2979 0.2652 0.2250 0.2431 0.2431 0.2453 0.2418 0.1924 0.1821 0.1817
0.1702 0.1601 0.1601 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.46220066
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400185.64861942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44388815
PAW double counting = 61719.45450811 -60097.78176740
entropy T*S EENTRO = 0.00114993
eigenvalues EBANDS = -2468.73185142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.40791575 eV
energy without entropy = -417.40906569 energy(sigma->0) = -417.40829907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11963
total energy-change (2. order) :-0.4745425E-01 (-0.3584883E-03)
number of electron 674.0000009 magnetization 0.0912992
augmentation part 200.2069163 magnetization -0.0016170
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.196687 electrons x Angstroem
Tr[quadrupol] -14408.807828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001132 eV
added-field ion interaction -5.215407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37362E-01 rms(broyden)= 0.37360E-01
rms(prec ) = 0.39237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3464
22.4176 3.8335 3.1341 3.1341 2.3046 2.3046 1.5789 1.5789 1.0074 1.0074
0.8861 0.8861 0.7318 0.6056 0.6056 0.6586 0.6586 0.5491 0.5491 0.4369
0.4369 0.4064 0.3713 0.1385 0.1385 0.3375 0.2944 0.2944 0.2973 0.1631
0.1663 0.1717 0.1926 0.1833 0.1818 0.2271 0.2563 0.2431 0.2431 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.43568617
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400169.67748069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34754449
PAW double counting = 61721.22141096 -60099.57088187
entropy T*S EENTRO = 0.00102263
eigenvalues EBANDS = -2487.60524734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45537000 eV
energy without entropy = -417.45639264 energy(sigma->0) = -417.45571088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12938
total energy-change (2. order) :-0.8675903E-01 (-0.7664164E-03)
number of electron 674.0000009 magnetization 0.2766043
augmentation part 200.1969257 magnetization 0.3409247
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.252703 electrons x Angstroem
Tr[quadrupol] -14409.405172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001868 eV
added-field ion interaction -6.700753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33432E-01 rms(broyden)= 0.33430E-01
rms(prec ) = 0.34513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3342
22.1910 4.1617 3.1190 3.1190 2.7369 2.1738 1.5811 1.5811 1.0011 1.0011
0.8588 0.8588 0.7326 0.6689 0.6689 0.5935 0.5935 0.5941 0.5941 0.4501
0.4501 0.4754 0.3826 0.3710 0.1384 0.1384 0.3350 0.2919 0.2919 0.1629
0.1663 0.1718 0.1926 0.1818 0.1834 0.2796 0.2270 0.2519 0.2435 0.2435
0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.94960372
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400183.89516363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31841395
PAW double counting = 61712.82060574 -60091.11384875
entropy T*S EENTRO = 0.00142078
eigenvalues EBANDS = -2472.01573648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54212903 eV
energy without entropy = -417.54354981 energy(sigma->0) = -417.54260263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11132
total energy-change (2. order) : 0.6300909E-03 (-0.1799834E-03)
number of electron 674.0000009 magnetization 0.4017225
augmentation part 200.1920114 magnetization 0.4159800
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.233656 electrons x Angstroem
Tr[quadrupol] -14408.943231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001597 eV
added-field ion interaction -6.195694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24258E-01 rms(broyden)= 0.24257E-01
rms(prec ) = 0.25166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3548
21.9979 5.4064 3.1213 3.1213 2.9554 2.1512 1.5762 1.5762 0.9986 0.9986
0.9352 0.9352 0.8652 0.8652 0.7324 0.5984 0.5984 0.6063 0.5402 0.5402
0.4445 0.4445 0.4281 0.3762 0.1406 0.1406 0.3476 0.3292 0.2919 0.2919
0.1630 0.1662 0.1720 0.1835 0.1818 0.1925 0.2800 0.2267 0.2515 0.2439
0.2439 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.45493426
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400176.84801687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32654860
PAW double counting = 61717.70072382 -60095.98807066
entropy T*S EENTRO = 0.00131679
eigenvalues EBANDS = -2479.58151051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54149894 eV
energy without entropy = -417.54281573 energy(sigma->0) = -417.54193787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12241
total energy-change (2. order) :-0.5804901E-01 (-0.4604223E-03)
number of electron 674.0000009 magnetization 0.0861320
augmentation part 200.1838002 magnetization 0.0497786
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.202463 electrons x Angstroem
Tr[quadrupol] -14408.228279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001199 eV
added-field ion interaction -5.368578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27297E-01 rms(broyden)= 0.27296E-01
rms(prec ) = 0.33700E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3979
22.2632 7.4445 3.1471 3.1471 2.9873 2.0159 1.6432 1.6432 1.3416 1.0007
1.0007 0.9151 0.9151 0.7280 0.6909 0.6909 0.6003 0.6003 0.5750 0.5107
0.5107 0.4576 0.4576 0.3949 0.3755 0.1419 0.1419 0.3396 0.3092 0.2920
0.2920 0.1631 0.1662 0.1721 0.1836 0.1818 0.1925 0.2715 0.2265 0.2505
0.2435 0.2435 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.28244788
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400165.48029602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27982047
PAW double counting = 61724.96573529 -60103.25166652
entropy T*S EENTRO = 0.00145062
eigenvalues EBANDS = -2491.78961530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59954795 eV
energy without entropy = -417.60099857 energy(sigma->0) = -417.60003149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11562
total energy-change (2. order) :-0.6908140E-01 (-0.2126040E-03)
number of electron 674.0000009 magnetization -0.0341795
augmentation part 200.1862942 magnetization -0.0246350
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.199983 electrons x Angstroem
Tr[quadrupol] -14407.903928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001170 eV
added-field ion interaction -5.302816 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21848E-01 rms(broyden)= 0.21847E-01
rms(prec ) = 0.27628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4108
22.3300 8.5773 3.1402 3.1402 2.9690 1.8521 1.7783 1.7783 1.3267 0.9989
0.9989 0.9113 0.9113 0.7799 0.7429 0.7429 0.6286 0.6286 0.5628 0.5628
0.4627 0.4627 0.4855 0.4855 0.3933 0.3736 0.1457 0.1457 0.3386 0.3026
0.2922 0.2922 0.1632 0.1662 0.1724 0.1837 0.1818 0.1924 0.2692 0.2265
0.2504 0.2437 0.2437 0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.34823910
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400158.98674590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19791801
PAW double counting = 61723.56070617 -60101.84271435
entropy T*S EENTRO = 0.00133326
eigenvalues EBANDS = -2498.33994128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66862935 eV
energy without entropy = -417.66996261 energy(sigma->0) = -417.66907377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11068
total energy-change (2. order) :-0.3649923E-01 (-0.8536206E-04)
number of electron 674.0000009 magnetization -0.0878239
augmentation part 200.1897943 magnetization -0.0627264
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.209265 electrons x Angstroem
Tr[quadrupol] -14407.806521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001281 eV
added-field ion interaction -5.548933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13297E-01 rms(broyden)= 0.13296E-01
rms(prec ) = 0.14024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3338
19.6637 6.4023 3.0041 3.0041 2.4385 2.2363 1.8248 1.1465 0.8522 0.8522
0.7894 0.7894 0.7929 0.7929 0.6130 0.6130 0.6856 0.6856 0.6540 0.4627
0.0935 0.4367 0.3998 0.3593 0.3593 0.3286 0.1427 0.2997 0.2882 0.1629
0.1664 0.1734 0.1818 0.1924 0.2106 0.2692 0.2513 0.2457 0.2457 0.2399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.10201095
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400156.75851466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.15335975
PAW double counting = 61721.14943182 -60099.42621582
entropy T*S EENTRO = 0.00126841
eigenvalues EBANDS = -2500.31904465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70512858 eV
energy without entropy = -417.70639698 energy(sigma->0) = -417.70555138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11076
total energy-change (2. order) :-0.3688187E-01 (-0.5568940E-04)
number of electron 674.0000009 magnetization -0.0344022
augmentation part 200.1930257 magnetization -0.0052770
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.220368 electrons x Angstroem
Tr[quadrupol] -14407.343517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001421 eV
added-field ion interaction -14.390814 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18459E-01 rms(broyden)= 0.18458E-01
rms(prec ) = 0.24399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3496
19.9464 7.2100 3.0091 3.0091 2.4348 2.4348 1.8563 1.1997 0.9084 0.9084
0.7403 0.7403 0.8043 0.8043 0.7456 0.7456 0.6171 0.6171 0.6525 0.5281
0.4623 0.0915 0.3987 0.3889 0.3598 0.3426 0.1441 0.1628 0.1664 0.1733
0.1817 0.1924 0.2088 0.3147 0.2861 0.2969 0.2690 0.2514 0.2398 0.2460
0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.25999037
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400156.80945750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12048690
PAW double counting = 61719.33870312 -60097.60956374
entropy T*S EENTRO = 0.00118099
eigenvalues EBANDS = -2491.43592621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74201045 eV
energy without entropy = -417.74319144 energy(sigma->0) = -417.74240411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11045
total energy-change (2. order) :-0.3979610E-01 (-0.3740692E-04)
number of electron 674.0000009 magnetization -0.0219684
augmentation part 200.1925844 magnetization -0.0078111
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.222868 electrons x Angstroem
Tr[quadrupol] -14407.050225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001453 eV
added-field ion interaction -18.543784 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13145E-01 rms(broyden)= 0.13145E-01
rms(prec ) = 0.18576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3523
20.0733 7.6560 3.0090 3.0090 2.4579 2.4579 1.8558 1.3507 1.1464 0.9444
0.9444 0.6782 0.6782 0.7700 0.7700 0.6133 0.6133 0.6663 0.6663 0.6434
0.4800 0.1017 0.4317 0.3987 0.1337 0.3629 0.3528 0.3263 0.1635 0.1665
0.1734 0.1815 0.1924 0.2091 0.3032 0.2881 0.2785 0.2398 0.2458 0.2458
0.2516 0.2645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.10698791
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400155.53606683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08560138
PAW double counting = 61721.40367094 -60099.68288831
entropy T*S EENTRO = 0.00116166
eigenvalues EBANDS = -2488.55284894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78180655 eV
energy without entropy = -417.78296821 energy(sigma->0) = -417.78219377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9079
total energy-change (2. order) :-0.1821233E-01 (-0.9833796E-05)
number of electron 674.0000009 magnetization 0.0205854
augmentation part 200.1932532 magnetization 0.0301688
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.225195 electrons x Angstroem
Tr[quadrupol] -14406.941160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001484 eV
added-field ion interaction -20.753082 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86308E-02 rms(broyden)= 0.86305E-02
rms(prec ) = 0.12143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3595
19.8165 8.6107 2.9821 2.9821 2.4772 2.4772 1.8601 1.6573 1.1941 0.9496
0.9496 0.7065 0.7065 0.7644 0.7644 0.7132 0.7132 0.6558 0.6091 0.6091
0.5574 0.4620 0.4027 0.1128 0.1209 0.3806 0.3526 0.3502 0.3260 0.1636
0.1666 0.1733 0.1813 0.1921 0.2088 0.3021 0.2882 0.2738 0.2394 0.2460
0.2460 0.2516 0.2619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.89765943
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400155.50385948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.07091073
PAW double counting = 61721.50456435 -60099.78496178
entropy T*S EENTRO = 0.00119683
eigenvalues EBANDS = -2486.37810458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80001888 eV
energy without entropy = -417.80121571 energy(sigma->0) = -417.80041782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9366
total energy-change (2. order) :-0.1070708E-01 (-0.9524871E-05)
number of electron 674.0000009 magnetization 0.0465932
augmentation part 200.1931553 magnetization 0.0456268
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.224707 electrons x Angstroem
Tr[quadrupol] -14406.899858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001477 eV
added-field ion interaction -21.378582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50796E-02 rms(broyden)= 0.50790E-02
rms(prec ) = 0.61144E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3792
19.7349 9.9991 2.9561 2.9561 2.4828 2.4828 2.0671 1.7249 1.1645 0.9433
0.9433 1.0260 0.9127 0.6800 0.6800 0.6124 0.6124 0.6821 0.6821 0.6174
0.6174 0.4918 0.4340 0.1064 0.1216 0.3930 0.3704 0.3515 0.3423 0.1635
0.1664 0.1719 0.1811 0.1920 0.2088 0.3172 0.2992 0.2879 0.2711 0.2573
0.2394 0.2450 0.2450 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.27216591
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400155.46244499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.06516734
PAW double counting = 61721.50080685 -60099.77634762
entropy T*S EENTRO = 0.00122259
eigenvalues EBANDS = -2485.80387166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81072596 eV
energy without entropy = -417.81194855 energy(sigma->0) = -417.81113349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8950
total energy-change (2. order) :-0.6405344E-02 (-0.8038515E-05)
number of electron 674.0000009 magnetization 0.0272637
augmentation part 200.1929123 magnetization 0.0192888
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.224157 electrons x Angstroem
Tr[quadrupol] -14406.884724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001470 eV
added-field ion interaction -21.326183 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51500E-02 rms(broyden)= 0.51496E-02
rms(prec ) = 0.58713E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3051
14.9034 10.3979 2.5546 2.5546 2.5086 2.2973 1.9557 1.3418 1.3418 0.8206
0.8206 0.8264 0.6579 0.6579 0.6912 0.6912 0.6215 0.5695 0.5695 0.0669
0.4378 0.4098 0.3868 0.1318 0.3599 0.3448 0.1914 0.1805 0.1637 0.1661
0.1721 0.3168 0.3052 0.2860 0.2697 0.2394 0.2449 0.2449 0.2520 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.32457274
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400155.29786009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.06295333
PAW double counting = 61721.43310309 -60099.70270116
entropy T*S EENTRO = 0.00126269
eigenvalues EBANDS = -2486.03103753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81713130 eV
energy without entropy = -417.81839400 energy(sigma->0) = -417.81755220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7715
total energy-change (2. order) :-0.2259536E-02 (-0.3092769E-05)
number of electron 674.0000009 magnetization 0.0151305
augmentation part 200.1934650 magnetization 0.0098193
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.225477 electrons x Angstroem
Tr[quadrupol] -14406.874482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001487 eV
added-field ion interaction -21.451773 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35759E-02 rms(broyden)= 0.35758E-02
rms(prec ) = 0.41071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3073
14.9127 10.9083 2.5303 2.5303 2.5637 2.3996 2.1418 1.3404 1.3404 0.8391
0.8391 0.8582 0.6494 0.6494 0.7130 0.6812 0.6812 0.5746 0.5746 0.0662
0.4634 0.4634 0.1299 0.3922 0.3855 0.3541 0.3428 0.1918 0.1806 0.1642
0.1661 0.1718 0.3185 0.3017 0.2822 0.2661 0.2394 0.2450 0.2450 0.2519
0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.19896521
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400155.14049910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.06107832
PAW double counting = 61721.02501971 -60099.29329472
entropy T*S EENTRO = 0.00124711
eigenvalues EBANDS = -2486.06448300
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81939084 eV
energy without entropy = -417.82063795 energy(sigma->0) = -417.81980654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6767
total energy-change (2. order) :-0.8066752E-03 (-0.1187062E-05)
number of electron 674.0000009 magnetization 0.0070761
augmentation part 200.1937988 magnetization 0.0037994
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.226372 electrons x Angstroem
Tr[quadrupol] -14406.877399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001499 eV
added-field ion interaction -21.536938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31132E-02 rms(broyden)= 0.31131E-02
rms(prec ) = 0.37968E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3084
14.8495 11.3913 2.5004 2.5004 2.5116 2.5116 2.1182 1.3559 1.2788 1.2788
0.8320 0.8320 0.8632 0.6647 0.6647 0.6827 0.6827 0.6009 0.5576 0.5576
0.0687 0.4469 0.4089 0.3857 0.1366 0.3559 0.3448 0.1633 0.1661 0.1718
0.1807 0.1913 0.3220 0.3071 0.2991 0.2758 0.2661 0.2398 0.2437 0.2437
0.2520 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.11378833
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400155.19013263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.06076415
PAW double counting = 61720.80202002 -60099.07039149
entropy T*S EENTRO = 0.00124332
eigenvalues EBANDS = -2485.93006484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82019752 eV
energy without entropy = -417.82144084 energy(sigma->0) = -417.82061196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6927
total energy-change (2. order) :-0.9460237E-03 (-0.1403843E-05)
number of electron 674.0000009 magnetization -0.0083101
augmentation part 200.1940469 magnetization -0.0099101
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.227328 electrons x Angstroem
Tr[quadrupol] -14406.887388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001512 eV
added-field ion interaction -21.627884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26257E-02 rms(broyden)= 0.26255E-02
rms(prec ) = 0.32484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3171
14.9653 11.3245 2.5426 2.5426 2.8915 2.3669 2.1421 1.8408 1.4184 1.4184
0.7904 0.7904 0.8676 0.6795 0.6795 0.6919 0.6919 0.6118 0.5953 0.5953
0.4936 0.0702 0.4472 0.3967 0.3866 0.1446 0.3584 0.3454 0.1618 0.1661
0.1716 0.1805 0.1915 0.3245 0.3025 0.2822 0.2398 0.2430 0.2430 0.2483
0.2525 0.2719 0.2665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.02282974
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400155.38843299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.06155446
PAW double counting = 61720.85125880 -60099.12217211
entropy T*S EENTRO = 0.00124415
eigenvalues EBANDS = -2485.64000121
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82114354 eV
energy without entropy = -417.82238769 energy(sigma->0) = -417.82155826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6685
total energy-change (2. order) :-0.6056548E-03 (-0.9840665E-06)
number of electron 674.0000009 magnetization -0.0004523
augmentation part 200.1945571 magnetization 0.0011889
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.227636 electrons x Angstroem
Tr[quadrupol] -14407.249519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001516 eV
added-field ion interaction -14.865426 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22675E-02 rms(broyden)= 0.22673E-02
rms(prec ) = 0.27276E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3303
15.3052 11.6047 3.2346 2.5142 2.5142 2.3362 2.3362 2.0890 1.4089 1.4089
0.7928 0.7928 0.9096 0.6673 0.6673 0.6952 0.6952 0.6234 0.6234 0.6022
0.6022 0.0669 0.4493 0.4493 0.3978 0.3866 0.1430 0.3521 0.3349 0.1619
0.1661 0.1714 0.1906 0.1804 0.3134 0.3008 0.2838 0.2699 0.2663 0.2499
0.2499 0.2423 0.2423 0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.78528334
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400155.61872185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.06238597
PAW double counting = 61720.58168079 -60098.85365687
entropy T*S EENTRO = 0.00125421
eigenvalues EBANDS = -2492.17255041
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82174919 eV
energy without entropy = -417.82300340 energy(sigma->0) = -417.82216726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5932
total energy-change (2. order) :-0.3393191E-03 (-0.7292506E-06)
number of electron 674.0000009 magnetization -0.0026652
augmentation part 200.1947083 magnetization -0.0024805
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.228097 electrons x Angstroem
Tr[quadrupol] -14407.419820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001522 eV
added-field ion interaction -11.492763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20459E-02 rms(broyden)= 0.20457E-02
rms(prec ) = 0.25935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2139
10.2976 10.2976 3.1734 2.3721 2.3721 1.6616 1.6616 1.8050 1.4179 1.1842
1.1802 0.6126 0.6126 0.7945 0.6496 0.6496 0.6710 0.6710 0.6091 0.0579
0.5160 0.5160 0.4746 0.3881 0.1343 0.3668 0.3375 0.1642 0.1661 0.1769
0.1819 0.3078 0.2958 0.2739 0.2692 0.2665 0.2405 0.2405 0.2393 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.15793993
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400155.54514876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.06311907
PAW double counting = 61720.63746019 -60098.91002536
entropy T*S EENTRO = 0.00125022
eigenvalues EBANDS = -2495.61925943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82208851 eV
energy without entropy = -417.82333873 energy(sigma->0) = -417.82250525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5122
total energy-change (2. order) :-0.1638714E-03 (-0.3728615E-06)
number of electron 674.0000009 magnetization 0.0034095
augmentation part 200.1949326 magnetization 0.0041097
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.228193 electrons x Angstroem
Tr[quadrupol] -14407.488377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001523 eV
added-field ion interaction -10.135885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18768E-02 rms(broyden)= 0.18766E-02
rms(prec ) = 0.24189E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2287
10.8309 10.8309 3.0130 2.5651 2.2962 1.7479 1.7479 1.9959 1.4837 1.2153
1.1819 0.6112 0.6112 0.7980 0.6486 0.6486 0.6682 0.6682 0.6140 0.0572
0.5362 0.4762 0.4762 0.1288 0.1762 0.1820 0.1661 0.1645 0.3847 0.3582
0.3582 0.3417 0.3081 0.2990 0.2390 0.2411 0.2411 0.2515 0.2730 0.2730
0.2671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.51481697
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400155.46237763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.06366836
PAW double counting = 61720.60861220 -60098.88112289
entropy T*S EENTRO = 0.00125152
eigenvalues EBANDS = -2497.05967654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82225238 eV
energy without entropy = -417.82350390 energy(sigma->0) = -417.82266956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4573
total energy-change (2. order) :-0.4852475E-04 (-0.2406480E-06)
number of electron 674.0000009 magnetization -0.0005353
augmentation part 200.1949904 magnetization -0.0012027
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.227853 electrons x Angstroem
Tr[quadrupol] -14407.520109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001519 eV
added-field ion interaction -9.440963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16718E-02 rms(broyden)= 0.16715E-02
rms(prec ) = 0.21418E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2472
11.1789 11.1789 3.3008 2.8151 1.7742 1.7742 2.1887 2.1887 1.4790 1.1694
1.1694 0.6212 0.6212 0.8329 0.7552 0.6752 0.6752 0.6175 0.6175 0.5781
0.5781 0.0579 0.5420 0.4394 0.1203 0.3920 0.3677 0.1646 0.1661 0.1761
0.1818 0.3385 0.3098 0.3003 0.2817 0.2284 0.2741 0.2671 0.2382 0.2425
0.2534 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.20974313
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400155.37693725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.06429709
PAW double counting = 61720.63072074 -60098.90289239
entropy T*S EENTRO = 0.00125242
eigenvalues EBANDS = -2497.84106027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82230091 eV
energy without entropy = -417.82355333 energy(sigma->0) = -417.82271838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4680
total energy-change (2. order) :-0.4282301E-04 (-0.2150222E-06)
number of electron 674.0000009 magnetization -0.0075283
augmentation part 200.1951988 magnetization -0.0073269
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.227508 electrons x Angstroem
Tr[quadrupol] -14407.520424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001514 eV
added-field ion interaction -9.426685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14502E-02 rms(broyden)= 0.14500E-02
rms(prec ) = 0.17766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2462
11.1960 11.1960 3.2744 3.2744 1.7902 1.7902 2.2510 2.2510 1.4654 1.1344
1.1344 1.0561 0.6202 0.6202 0.7828 0.6770 0.6770 0.6383 0.6383 0.0557
0.5850 0.5850 0.5488 0.4985 0.1226 0.3971 0.3696 0.1645 0.1660 0.1761
0.1802 0.2003 0.3438 0.3325 0.3098 0.2911 0.2788 0.2717 0.2669 0.2519
0.2383 0.2424 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.22402575
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400155.31047158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.06467333
PAW double counting = 61720.59620861 -60098.86857354
entropy T*S EENTRO = 0.00125765
eigenvalues EBANDS = -2497.92203959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82234373 eV
energy without entropy = -417.82360138 energy(sigma->0) = -417.82276295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4965
total energy-change (2. order) :-0.2176243E-04 (-0.2031753E-06)
number of electron 674.0000009 magnetization -0.0036812
augmentation part 200.1954367 magnetization -0.0020466
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.226851 electrons x Angstroem
Tr[quadrupol] -14407.482394
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001506 eV
added-field ion interaction -10.076301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14754E-02 rms(broyden)= 0.14752E-02
rms(prec ) = 0.17658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2711
11.8748 11.8748 3.3551 3.3551 2.2500 2.2500 1.7953 1.7953 1.5052 1.1905
1.1905 1.1274 0.6295 0.6295 0.8347 0.7345 0.6745 0.6745 0.6156 0.6156
0.5705 0.5705 0.5326 0.0492 0.4452 0.1241 0.3912 0.3668 0.1642 0.1659
0.1759 0.1759 0.1840 0.3422 0.3172 0.3066 0.2389 0.2431 0.2431 0.2531
0.2799 0.2799 0.2705 0.2668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.57441874
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400155.15335131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.06476777
PAW double counting = 61720.59236235 -60098.86497849
entropy T*S EENTRO = 0.00125860
eigenvalues EBANDS = -2497.42941878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82236550 eV
energy without entropy = -417.82362410 energy(sigma->0) = -417.82278503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4110
total energy-change (2. order) :-0.7402552E-05 (-0.1860581E-06)
number of electron 674.0000009 magnetization -0.0036812
augmentation part 200.1954367 magnetization -0.0020466
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.226033 electrons x Angstroem
Tr[quadrupol] -14407.439016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001495 eV
added-field ion interaction -10.714333 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.93639803
Ewald energy TEWEN = 350213.44194232
-Hartree energ DENC = -400154.93328882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.06504597
PAW double counting = 61720.70530309 -60098.97825977
entropy T*S EENTRO = 0.00125692
eigenvalues EBANDS = -2497.01140395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82237290 eV
energy without entropy = -417.82362982 energy(sigma->0) = -417.82279187
--------------------------------------------------------------------------------------------------------
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 -73.7857 2 -73.7793 3 -73.7912 4 -73.7713 5 -73.7931
6 -73.7639 7 -73.7823 8 -73.7903 9 -73.7603 10 -73.7790
11 -73.7745 12 -73.7773 13 -73.7657 14 -73.7653 15 -73.7825
16 -73.7755 17 -74.2954 18 -74.2972 19 -74.3046 20 -74.2919
21 -74.2892 22 -74.2967 23 -74.2953 24 -74.2816 25 -74.3016
26 -74.3070 27 -74.2885 28 -74.2768 29 -74.3071 30 -74.2959
31 -74.2707 32 -74.3045 33 -74.3120 34 -74.2746 35 -74.3200
36 -74.2942 37 -74.2775 38 -74.2915 39 -74.2904 40 -74.2851
41 -74.2991 42 -74.3076 43 -74.3107 44 -74.2901 45 -74.2913
46 -74.2961 47 -74.2971 48 -74.2825 49 -73.9552 50 -73.7462
51 -73.9433 52 -73.7603 53 -73.7901 54 -73.8025 55 -73.7895
56 -73.8073 57 -73.7568 58 -73.7791 59 -73.7925 60 -73.7944
61 -73.8146 62 -73.7807 63 -73.8186 64 -73.8065 65 -40.7529
66 -40.6908 67 -39.9697 68 -40.2477 69 -77.4311 70 -76.8037
71 -76.7218 72 -76.7683 73 -94.9817
E-fermi : -0.1347 XC(G=0): -5.1818 alpha+bet : -5.3997
Fermi energy: -0.1347388440
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5744 1.00000
2 -21.9220 1.00000
3 -21.2263 1.00000
4 -21.1362 1.00000
5 -10.6243 1.00000
6 -9.7193 1.00000
7 -9.5663 1.00000
8 -9.0681 1.00000
9 -8.3683 1.00000
10 -7.8892 1.00000
11 -7.8833 1.00000
12 -7.8788 1.00000
13 -7.8769 1.00000
14 -7.8732 1.00000
15 -7.8692 1.00000
16 -7.3009 1.00000
17 -7.2338 1.00000
18 -7.1992 1.00000
19 -6.9527 1.00000
20 -6.9502 1.00000
21 -6.9474 1.00000
22 -6.8154 1.00000
23 -6.8100 1.00000
24 -6.8090 1.00000
25 -6.8050 1.00000
26 -6.8028 1.00000
27 -6.7986 1.00000
28 -6.7909 1.00000
29 -6.7890 1.00000
30 -6.7871 1.00000
31 -6.7729 1.00000
32 -6.7716 1.00000
33 -6.4919 1.00000
34 -6.3471 1.00000
35 -6.3429 1.00000
36 -6.3370 1.00000
37 -6.0621 1.00000
38 -6.0557 1.00000
39 -6.0506 1.00000
40 -6.0473 1.00000
41 -6.0457 1.00000
42 -6.0405 1.00000
43 -6.0402 1.00000
44 -6.0396 1.00000
45 -6.0336 1.00000
46 -6.0303 1.00000
47 -6.0294 1.00000
48 -6.0278 1.00000
49 -6.0239 1.00000
50 -6.0226 1.00000
51 -6.0202 1.00000
52 -5.9514 1.00000
53 -5.9473 1.00000
54 -5.9454 1.00000
55 -5.8871 1.00000
56 -5.8809 1.00000
57 -5.8748 1.00000
58 -5.8690 1.00000
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60 -5.8640 1.00000
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62 -5.7056 1.00000
63 -5.6926 1.00000
64 -5.6886 1.00000
65 -5.6859 1.00000
66 -5.6820 1.00000
67 -5.5678 1.00000
68 -5.5609 1.00000
69 -5.5555 1.00000
70 -5.5515 1.00000
71 -5.5488 1.00000
72 -5.5462 1.00000
73 -5.4208 1.00000
74 -5.2250 1.00000
75 -5.2106 1.00000
76 -5.2097 1.00000
77 -5.2051 1.00000
78 -5.2041 1.00000
79 -5.1983 1.00000
80 -5.1401 1.00000
81 -5.1177 1.00000
82 -5.1144 1.00000
83 -5.0866 1.00000
84 -5.0480 1.00000
85 -5.0453 1.00000
86 -5.0437 1.00000
87 -5.0380 1.00000
88 -5.0150 1.00000
89 -5.0115 1.00000
90 -5.0109 1.00000
91 -5.0045 1.00000
92 -5.0027 1.00000
93 -4.9980 1.00000
94 -4.9931 1.00000
95 -4.7853 1.00000
96 -4.6367 1.00000
97 -4.6036 1.00000
98 -4.6004 1.00000
99 -4.5981 1.00000
100 -4.5853 1.00000
101 -4.5777 1.00000
102 -4.5548 1.00000
103 -4.5479 1.00000
104 -4.5466 1.00000
105 -4.5444 1.00000
106 -4.5396 1.00000
107 -4.5333 1.00000
108 -4.5309 1.00000
109 -4.5290 1.00000
110 -4.5287 1.00000
111 -4.5209 1.00000
112 -4.5132 1.00000
113 -4.4778 1.00000
114 -4.4129 1.00000
115 -4.4046 1.00000
116 -4.4026 1.00000
117 -4.3954 1.00000
118 -4.3947 1.00000
119 -4.3425 1.00000
120 -4.2673 1.00000
121 -4.1305 1.00000
122 -4.1254 1.00000
123 -4.1185 1.00000
124 -4.1149 1.00000
125 -4.1091 1.00000
126 -4.1043 1.00000
127 -4.0994 1.00000
128 -4.0960 1.00000
129 -4.0640 1.00000
130 -4.0406 1.00000
131 -4.0345 1.00000
132 -4.0314 1.00000
133 -4.0152 1.00000
134 -3.9900 1.00000
135 -3.9662 1.00000
136 -3.9584 1.00000
137 -3.9508 1.00000
138 -3.9457 1.00000
139 -3.9429 1.00000
140 -3.8876 1.00000
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145 -3.8090 1.00000
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175 -3.2005 1.00000
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186 -3.1219 1.00000
187 -3.1202 1.00000
188 -3.1143 1.00000
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190 -3.1010 1.00000
191 -3.0981 1.00000
192 -3.0957 1.00000
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194 -3.0826 1.00000
195 -3.0793 1.00000
196 -3.0011 1.00000
197 -2.9975 1.00000
198 -2.9935 1.00000
199 -2.9870 1.00000
200 -2.9842 1.00000
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202 -2.9534 1.00000
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204 -2.9363 1.00000
205 -2.9174 1.00000
206 -2.9078 1.00000
207 -2.9011 1.00000
208 -2.8661 1.00000
209 -2.8328 1.00000
210 -2.8310 1.00000
211 -2.8240 1.00000
212 -2.8130 1.00000
213 -2.8115 1.00000
214 -2.7997 1.00000
215 -2.7945 1.00000
216 -2.7874 1.00000
217 -2.7113 1.00000
218 -2.6691 1.00000
219 -2.4206 1.00000
220 -2.4184 1.00000
221 -2.4148 1.00000
222 -2.4104 1.00000
223 -2.4040 1.00000
224 -2.4019 1.00000
225 -2.3655 1.00000
226 -2.3635 1.00000
227 -2.3585 1.00000
228 -2.3549 1.00000
229 -2.3537 1.00000
230 -2.3456 1.00000
231 -2.2976 1.00000
232 -2.2925 1.00000
233 -2.2878 1.00000
234 -2.2364 1.00000
235 -2.2258 1.00000
236 -2.2153 1.00000
237 -2.1524 1.00000
238 -2.1508 1.00000
239 -2.1468 1.00000
240 -2.1399 1.00000
241 -2.1371 1.00000
242 -2.1251 1.00000
243 -2.0751 1.00000
244 -2.0725 1.00000
245 -2.0671 1.00000
246 -2.0638 1.00000
247 -2.0268 1.00000
248 -1.9652 1.00000
249 -1.7875 1.00000
250 -1.7772 1.00000
251 -1.7756 1.00000
252 -1.7555 1.00000
253 -1.7522 1.00000
254 -1.7486 1.00000
255 -1.7073 1.00000
256 -1.7060 1.00000
257 -1.7043 1.00000
258 -1.6880 1.00000
259 -1.6857 1.00000
260 -1.6826 1.00000
261 -1.6783 1.00000
262 -1.6715 1.00000
263 -1.6495 1.00000
264 -1.6478 1.00000
265 -1.6438 1.00000
266 -1.6420 1.00000
267 -1.6355 1.00000
268 -1.6292 1.00000
269 -1.4868 1.00000
270 -1.4773 1.00000
271 -1.4759 1.00000
272 -1.4598 1.00000
273 -1.4559 1.00000
274 -1.4507 1.00000
275 -1.4265 1.00000
276 -1.4234 1.00000
277 -1.4066 1.00000
278 -1.3988 1.00000
279 -1.3901 1.00000
280 -1.3724 1.00000
281 -1.3566 1.00000
282 -1.3492 1.00000
283 -1.3456 1.00000
284 -1.3419 1.00000
285 -1.3160 1.00000
286 -1.3113 1.00000
287 -1.2775 1.00000
288 -1.2099 1.00000
289 -1.2009 1.00000
290 -1.1929 1.00000
291 -1.1867 1.00000
292 -1.1853 1.00000
293 -1.1774 1.00000
294 -1.1689 1.00000
295 -1.0839 1.00000
296 -1.0783 1.00000
297 -1.0726 1.00000
298 -0.9029 1.00000
299 -0.8984 1.00000
300 -0.8559 1.00000
301 -0.6918 1.00000
302 -0.6824 1.00000
303 -0.6757 1.00000
304 -0.6647 1.00000
305 -0.6615 1.00000
306 -0.6574 1.00000
307 -0.6066 1.00000
308 -0.6036 1.00000
309 -0.5705 1.00000
310 -0.4834 1.00000
311 -0.4731 1.00000
312 -0.4687 1.00000
313 -0.4628 1.00000
314 -0.4303 1.00000
315 -0.4093 1.00000
316 -0.3548 1.00000
317 -0.3386 1.00000
318 -0.3065 1.00001
319 -0.2711 1.00039
320 -0.2692 1.00048
321 -0.2643 1.00077
322 -0.1605 0.87846
323 -0.1600 0.87315
324 -0.1165 0.21226
325 -0.1084 0.11526
326 -0.1049 0.08181
327 -0.0993 0.03687
328 -0.0941 0.00666
329 -0.0914 -0.00540
330 -0.0894 -0.01243
331 -0.0847 -0.02526
332 -0.0829 -0.02846
333 -0.0811 -0.03109
334 -0.0721 -0.03534
335 -0.0616 -0.02928
336 -0.0248 -0.00400
337 -0.0241 -0.00379
338 -0.0229 -0.00347
339 0.1017 -0.00000
340 0.1157 -0.00000
341 0.1201 -0.00000
342 0.1267 -0.00000
343 0.1470 -0.00000
344 0.1498 -0.00000
345 0.1511 -0.00000
346 0.1598 -0.00000
347 0.1661 -0.00000
348 0.1678 -0.00000
349 0.1680 -0.00000
350 0.1721 -0.00000
351 0.1761 -0.00000
352 0.2275 -0.00000
353 0.2728 -0.00000
354 0.4387 -0.00000
355 0.4463 -0.00000
356 0.4533 -0.00000
357 0.4820 -0.00000
358 0.4824 -0.00000
359 0.4831 -0.00000
360 0.5498 -0.00000
361 0.8096 -0.00000
362 0.8119 -0.00000
363 0.8228 -0.00000
364 0.8651 -0.00000
365 1.9340 0.00000
366 1.9362 0.00000
367 1.9387 0.00000
368 1.9406 0.00000
369 1.9416 0.00000
370 1.9431 0.00000
371 2.1789 0.00000
372 2.1960 0.00000
373 2.2138 0.00000
374 2.2315 0.00000
375 2.2503 0.00000
376 2.2594 0.00000
377 2.2673 0.00000
378 2.2716 0.00000
379 2.3993 0.00000
380 2.4545 0.00000
381 2.4621 0.00000
382 2.4687 0.00000
383 2.4736 0.00000
384 2.4897 0.00000
385 2.5077 0.00000
386 2.6023 0.00000
387 2.6089 0.00000
388 2.6225 0.00000
389 2.9427 0.00000
390 2.9464 0.00000
391 2.9536 0.00000
392 3.5310 0.00000
393 3.5572 0.00000
394 3.5704 0.00000
395 3.5810 0.00000
396 3.6238 0.00000
397 3.6605 0.00000
398 4.2686 0.00000
399 4.3816 0.00000
400 4.4291 0.00000
401 4.5311 0.00000
402 4.5447 0.00000
403 4.6292 0.00000
404 4.7467 0.00000
405 5.0260 0.00000
406 5.1798 0.00000
407 5.3191 0.00000
408 5.3473 0.00000
409 5.3961 0.00000
410 5.4132 0.00000
411 5.4344 0.00000
412 5.4726 0.00000
413 5.5022 0.00000
414 5.5367 0.00000
415 5.7343 0.00000
416 5.8135 0.00000
417 5.9148 0.00000
418 5.9243 0.00000
419 5.9468 0.00000
420 5.9644 0.00000
421 6.0180 0.00000
422 6.0847 0.00000
423 6.1168 0.00000
424 6.2974 0.00000
425 6.3175 0.00000
426 6.3921 0.00000
427 6.4101 0.00000
428 6.4495 0.00000
429 6.5256 0.00000
430 6.5418 0.00000
431 6.6223 0.00000
432 6.7326 0.00000
433 6.7733 0.00000
434 6.7875 0.00000
435 6.8336 0.00000
436 6.9123 0.00000
437 6.9619 0.00000
438 7.0870 0.00000
439 7.1272 0.00000
440 7.1798 0.00000
441 7.2289 0.00000
442 7.2450 0.00000
443 7.2514 0.00000
444 7.2754 0.00000
445 7.3043 0.00000
446 7.4191 0.00000
447 7.4247 0.00000
448 7.4668 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.5743 1.00000
2 -21.9219 1.00000
3 -21.2262 1.00000
4 -21.1361 1.00000
5 -10.6242 1.00000
6 -9.5666 1.00000
7 -9.4753 1.00000
8 -9.0682 1.00000
9 -8.7952 1.00000
10 -8.1861 1.00000
11 -8.1829 1.00000
12 -8.1281 1.00000
13 -7.4938 1.00000
14 -7.3018 1.00000
15 -7.2939 1.00000
16 -7.2618 1.00000
17 -7.1647 1.00000
18 -7.0162 1.00000
19 -6.9713 1.00000
20 -6.9618 1.00000
21 -6.9577 1.00000
22 -6.9563 1.00000
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24 -6.7782 1.00000
25 -6.7729 1.00000
26 -6.7713 1.00000
27 -6.7234 1.00000
28 -6.6223 1.00000
29 -6.6200 1.00000
30 -6.5889 1.00000
31 -6.5587 1.00000
32 -6.5522 1.00000
33 -6.5097 1.00000
34 -6.4587 1.00000
35 -6.4453 1.00000
36 -6.4092 1.00000
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38 -6.3357 1.00000
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40 -6.2299 1.00000
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42 -6.2179 1.00000
43 -6.1912 1.00000
44 -6.1904 1.00000
45 -6.0872 1.00000
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48 -6.0388 1.00000
49 -5.9875 1.00000
50 -5.9809 1.00000
51 -5.9054 1.00000
52 -5.9040 1.00000
53 -5.8896 1.00000
54 -5.8813 1.00000
55 -5.8683 1.00000
56 -5.8668 1.00000
57 -5.8470 1.00000
58 -5.8418 1.00000
59 -5.8264 1.00000
60 -5.8237 1.00000
61 -5.8180 1.00000
62 -5.8091 1.00000
63 -5.7990 1.00000
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76 -5.3925 1.00000
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80 -5.2718 1.00000
81 -5.1706 1.00000
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84 -5.0891 1.00000
85 -5.0610 1.00000
86 -5.0449 1.00000
87 -5.0342 1.00000
88 -4.9602 1.00000
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90 -4.9312 1.00000
91 -4.9181 1.00000
92 -4.9010 1.00000
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95 -4.8513 1.00000
96 -4.8187 1.00000
97 -4.7809 1.00000
98 -4.7532 1.00000
99 -4.7386 1.00000
100 -4.6956 1.00000
101 -4.6820 1.00000
102 -4.6492 1.00000
103 -4.6449 1.00000
104 -4.6158 1.00000
105 -4.6099 1.00000
106 -4.5866 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) -37.62073
E6 (eV) : -19.8863
E8 (eV) : -17.7344
% E8 : 47.14
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 385936.93148385154.08427************ -293.59179 107.92963 157.75988
Hartree396154.95649395520.96122************ -154.84620 96.43086 166.59354
E(xc) -2989.98272 -2990.48007 -3009.95489 -0.53328 0.03967 -0.14878
Local ************************800208.01366 425.22043 -199.90203 -325.46229
n-local 305.68280 306.49515 239.26962 -0.63496 -0.80555 -0.30703
augment 3336.03699 3335.77996 3452.66875 0.81894 -0.45250 -0.16378
Kinetic 9845.57590 9849.68548 10183.87909 23.28987 -4.03131 1.73783
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.59902 -39.53420 -26.57886 0.00885 -0.01118 -0.03637
-------------------------------------------------------------------------------------
Total -68.03109 -67.67061 -3.17480 -0.26815 -0.80241 -0.02699
in kB -35.24398 -35.05723 -1.64473 -0.13892 -0.41569 -0.01398
external pressure = -23.98 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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0.179E+01 -.691E+00 0.107E+04 -.182E+01 0.671E+00 -.107E+04 0.265E-01 0.269E-01 -.300E+00 0.100E-02 -.810E-03 0.164E-01
0.242E+01 -.366E+01 0.107E+04 -.245E+01 0.361E+01 -.107E+04 0.355E-01 0.594E-01 -.342E+00 0.220E-02 -.255E-02 0.161E-01
-.345E+01 0.273E+01 0.106E+04 0.342E+01 -.272E+01 -.106E+04 0.348E-01 -.146E-01 -.459E+00 -.219E-02 0.130E-02 0.154E-01
-.153E-01 0.117E+01 0.106E+04 -.784E-02 -.116E+01 -.106E+04 0.285E-01 -.869E-02 -.387E+00 -.193E-02 0.444E-03 0.163E-01
-.994E+00 0.511E+01 0.106E+04 0.922E+00 -.512E+01 -.106E+04 0.812E-01 0.141E-01 -.338E+00 -.298E-02 0.192E-02 0.165E-01
-.297E+00 -.197E+01 0.106E+04 0.305E+00 0.200E+01 -.106E+04 -.104E-01 -.258E-01 -.339E+00 0.195E-02 -.204E-02 0.159E-01
0.732E+01 0.159E+02 -.758E+03 -.740E+01 -.159E+02 0.758E+03 0.833E-01 -.798E-01 0.523E-01 -.275E-02 -.149E-02 -.119E-03
0.128E+02 -.984E+01 -.758E+03 -.128E+02 0.979E+01 0.758E+03 0.408E-02 0.613E-01 0.248E+00 -.665E-05 -.360E-02 -.300E-03
0.151E+02 0.102E+02 -.805E+03 -.148E+02 -.101E+02 0.805E+03 -.281E+00 -.146E+00 -.727E-01 0.327E-02 -.132E-02 0.158E-02
0.515E+01 -.535E+01 -.776E+03 -.516E+01 0.534E+01 0.776E+03 0.147E-01 0.163E-01 0.383E+00 0.116E-02 -.402E-03 0.242E-02
-.921E+00 0.152E+02 -.774E+03 0.957E+00 -.152E+02 0.774E+03 -.249E-01 -.128E-01 0.395E+00 -.560E-02 0.841E-03 0.343E-03
-.166E+01 -.243E+01 -.783E+03 0.169E+01 0.244E+01 0.783E+03 -.272E-01 -.213E-02 0.426E+00 -.254E-02 0.227E-02 0.150E-02
0.356E+01 0.101E+02 -.783E+03 -.359E+01 -.101E+02 0.783E+03 0.248E-01 0.507E-01 0.382E+00 0.306E-03 0.737E-03 0.140E-02
0.612E+01 -.643E+01 -.770E+03 -.608E+01 0.645E+01 0.770E+03 -.397E-01 -.162E-01 0.482E+00 -.208E-02 -.182E-02 0.704E-03
-.128E+02 -.869E+01 -.765E+03 0.128E+02 0.865E+01 0.764E+03 0.804E-02 0.526E-01 0.352E+00 -.338E-04 0.268E-02 0.281E-03
-.140E+02 0.119E+02 -.740E+03 0.140E+02 -.120E+02 0.740E+03 0.584E-03 0.997E-01 0.392E+00 -.362E-02 0.999E-03 -.399E-03
-.554E+01 -.135E+02 -.726E+03 0.557E+01 0.135E+02 0.725E+03 -.285E-01 -.398E-01 0.304E+00 -.112E-02 -.964E-03 -.180E-02
-.541E+01 0.475E+01 -.774E+03 0.546E+01 -.483E+01 0.774E+03 -.507E-01 0.862E-01 0.473E+00 0.305E-02 0.953E-03 0.194E-02
-.641E+01 -.111E+02 -.770E+03 0.639E+01 0.111E+02 0.770E+03 0.275E-01 -.287E-01 0.450E+00 0.253E-02 0.231E-02 -.407E-05
0.765E+00 0.903E+00 -.784E+03 -.785E+00 -.862E+00 0.784E+03 0.859E-02 -.403E-01 0.401E+00 0.561E-02 0.450E-03 0.160E-02
0.180E+01 -.156E+02 -.753E+03 -.186E+01 0.156E+02 0.752E+03 0.641E-01 -.771E-01 0.548E+00 0.211E-02 -.195E-02 -.378E-03
-.323E+01 0.533E+01 -.780E+03 0.325E+01 -.533E+01 0.779E+03 -.184E-01 0.374E-02 0.365E+00 -.295E-03 0.232E-03 0.813E-03
-.168E+02 0.326E+02 -.237E+04 0.167E+02 -.330E+02 0.237E+04 0.226E-01 0.363E+00 0.265E+01 -.361E-02 -.223E-02 -.307E-01
0.142E+02 0.730E+02 -.258E+04 -.142E+02 -.734E+02 0.258E+04 -.150E-01 0.379E+00 0.982E+00 -.420E-02 -.127E-02 -.266E-01
0.641E+02 0.446E+02 -.248E+04 -.647E+02 -.451E+02 0.248E+04 0.607E+00 0.427E+00 0.240E+01 -.274E-02 -.308E-02 -.277E-01
-.267E+02 0.623E+02 -.259E+04 0.268E+02 -.625E+02 0.259E+04 -.532E-01 0.145E+00 0.589E+00 -.220E-02 -.145E-02 -.252E-01
0.127E+02 -.854E+02 -.249E+04 -.126E+02 0.860E+02 0.249E+04 -.884E-01 -.559E+00 0.845E+00 -.185E-02 -.372E-03 -.261E-01
0.574E+01 -.218E+02 -.262E+04 -.576E+01 0.218E+02 0.262E+04 0.216E-01 -.317E-01 0.857E+00 -.113E-03 -.552E-03 -.212E-01
0.455E+02 -.462E+02 -.258E+04 -.457E+02 0.465E+02 0.257E+04 0.171E+00 -.272E+00 0.758E+00 -.177E-02 -.206E-02 -.227E-01
0.342E+01 0.873E+01 -.263E+04 -.342E+01 -.877E+01 0.263E+04 0.115E-01 0.558E-01 0.932E+00 -.344E-02 -.497E-03 -.228E-01
0.250E+02 0.353E+02 -.263E+04 -.251E+02 -.355E+02 0.263E+04 0.692E-01 0.216E+00 0.104E+01 0.231E-02 0.152E-03 -.240E-01
0.256E+02 0.102E+02 -.261E+04 -.259E+02 -.102E+02 0.261E+04 0.229E+00 0.313E-01 0.104E+01 0.305E-02 -.477E-03 -.235E-01
-.124E+02 0.201E+02 -.263E+04 0.124E+02 -.201E+02 0.263E+04 -.703E-02 0.241E-01 0.901E+00 0.410E-02 0.994E-04 -.222E-01
-.632E+02 0.142E+02 -.255E+04 0.635E+02 -.142E+02 0.255E+04 -.283E+00 0.224E-01 0.614E+00 0.319E-02 0.551E-03 -.271E-01
-.723E+01 -.511E+01 -.263E+04 0.725E+01 0.512E+01 0.263E+04 -.202E-01 -.644E-02 0.927E+00 0.402E-03 0.285E-02 -.248E-01
-.434E+02 -.693E+02 -.254E+04 0.435E+02 0.694E+02 0.254E+04 -.181E+00 -.992E-01 0.289E+00 0.207E-02 0.378E-02 -.282E-01
-.176E+01 -.362E+02 -.262E+04 0.182E+01 0.362E+02 0.262E+04 -.616E-01 -.218E-01 0.898E+00 0.317E-02 0.277E-02 -.233E-01
-.170E+02 -.260E+02 -.262E+04 0.170E+02 0.261E+02 0.262E+04 0.133E-01 0.128E-01 0.927E+00 0.173E-02 0.183E-02 -.241E-01
-.612E+02 0.752E+02 -.290E+03 0.662E+02 -.810E+02 0.289E+03 -.515E+01 0.598E+01 0.898E+00 0.286E-03 -.119E-02 -.736E-02
-.503E+02 -.773E+02 -.282E+03 0.543E+02 0.841E+02 0.281E+03 -.398E+01 -.674E+01 0.162E+01 0.226E-03 0.941E-03 -.712E-02
-.467E+02 0.110E+02 -.308E+03 0.546E+02 -.120E+02 0.308E+03 -.788E+01 0.983E+00 -.382E+00 -.217E-02 -.169E-03 -.582E-02
0.311E+02 -.892E+02 -.311E+03 -.326E+02 0.969E+02 0.311E+03 0.150E+01 -.791E+01 0.840E-01 -.131E-02 0.996E-04 -.434E-02
0.261E+00 0.349E+02 -.177E+04 -.391E+02 -.378E+02 0.178E+04 0.390E+02 0.260E+01 -.120E+02 -.332E-02 -.858E-03 -.504E-01
0.150E+03 0.396E+02 -.187E+04 -.180E+03 -.721E+02 0.188E+04 0.298E+02 0.325E+02 -.598E+01 -.934E-02 -.767E-03 -.278E-01
-.306E+03 0.356E+02 -.145E+04 0.355E+03 -.367E+02 0.144E+04 -.487E+02 0.111E+01 0.942E+01 0.368E-01 -.276E-03 -.217E-01
0.153E+03 -.245E+03 -.146E+04 -.180E+03 0.288E+03 0.146E+04 0.270E+02 -.424E+02 0.136E+01 -.205E-01 0.323E-01 -.149E-01
0.836E+02 0.209E+03 -.152E+04 -.871E+02 -.216E+03 0.152E+04 0.379E+01 0.610E+01 -.236E+01 -.382E-02 -.590E-02 -.117E-01
-----------------------------------------------------------------------------------------------
-.356E+02 0.720E+01 0.761E+01 -.142E-12 -.568E-13 0.614E-11 0.356E+02 -.723E+01 -.761E+01 -.297E-02 0.241E-01 -.218E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.04203 6.38377 29.04954 0.003392 -0.001040 0.009985
9.65773 8.78175 29.04544 0.001415 -0.001149 0.015627
8.27377 6.38462 29.04912 -0.003189 -0.003493 -0.003936
6.88597 8.78491 29.04116 -0.000798 -0.001347 0.007284
12.42995 3.98168 0.00733 0.001697 -0.001255 0.012200
11.04390 1.58373 29.04908 0.001876 -0.002026 0.008686
9.65901 3.98134 29.04521 -0.000159 -0.002511 0.009592
2.72980 1.58432 0.00978 -0.000755 -0.002246 0.011487
15.19920 8.78538 29.04137 0.001972 -0.001795 0.008439
13.81284 6.38256 29.05197 0.002159 0.000935 0.007046
12.42886 8.78263 29.04457 0.000793 -0.001927 0.011086
5.49910 6.38415 29.04745 0.000926 -0.002879 -0.001225
8.27318 1.57996 29.04751 -0.000726 -0.000941 0.008064
6.88568 3.98054 29.04642 0.000762 -0.000215 0.005870
5.49842 1.58034 0.00516 0.004841 -0.001565 0.011094
4.11181 3.98066 0.00698 0.003377 -0.000789 0.013873
12.42956 7.17874 2.29352 0.003248 0.004496 0.007959
11.04698 4.78059 2.29535 0.002046 0.003992 0.000813
9.66024 7.18011 2.29827 0.000593 0.004855 -0.011026
13.82060 4.77778 2.31275 0.003701 0.008327 -0.000711
11.04342 9.57995 2.29492 0.001485 0.002996 0.007883
4.11822 2.38551 2.32131 0.002407 0.001388 -0.006589
8.27701 9.58346 2.29151 -0.000234 0.004225 0.007513
12.44511 2.38700 2.31261 -0.003057 0.002162 0.002671
8.27422 4.77852 2.28483 0.002810 0.006472 -0.006277
6.88826 7.18317 2.28457 0.002144 0.004801 -0.008239
5.50048 4.77919 2.29420 -0.001407 0.006543 0.000221
15.20063 7.17844 2.28591 0.004875 0.005373 0.002554
9.66287 2.38113 2.29401 0.001079 0.001495 -0.006628
13.81554 9.58385 2.29231 0.003318 0.002317 -0.003281
6.88119 2.38164 2.29420 0.005905 0.004354 0.000122
16.59131 9.58895 2.28513 -0.000541 -0.000534 0.002882
5.49232 3.18406 4.57187 0.006292 0.007030 -0.020352
4.11745 5.58057 4.56299 -0.001742 0.007583 -0.014471
2.74764 3.18825 4.61048 -0.000045 0.004488 -0.016708
12.42825 5.57707 4.56093 0.003120 0.004030 -0.006882
6.88693 0.78112 4.55673 0.006267 0.005658 -0.017849
11.04774 7.97868 4.55554 0.000747 0.009294 -0.013869
4.11381 0.77438 4.56524 0.001587 0.010816 -0.007645
13.82021 7.98561 4.54405 0.001979 0.006443 -0.010561
9.66175 5.57208 4.55472 0.003648 0.014933 -0.028710
8.27777 3.17053 4.53782 -0.004304 0.017039 -0.011397
6.89499 5.58814 4.53181 -0.003930 -0.002272 -0.010155
11.05543 3.17350 4.55582 -0.004439 0.009376 -0.016089
8.27210 7.98558 4.54778 0.005663 0.006802 -0.023448
1.34993 0.78626 4.55817 -0.006153 0.001896 -0.014761
5.50038 7.99548 4.53003 0.003465 -0.003356 -0.009471
9.66405 0.78226 4.55563 -0.000751 0.006466 -0.018665
6.88666 3.97677 6.78079 -0.015997 0.014619 0.012881
5.49794 1.55938 6.85876 0.003735 0.014731 -0.008452
4.08448 3.99386 6.92476 0.011617 -0.004785 -0.026422
8.27599 1.56824 6.86241 -0.003835 0.027472 -0.018867
5.51158 6.41283 6.80804 -0.000097 0.001598 0.009513
15.20374 8.78546 6.85334 -0.003326 0.007900 -0.017533
13.80062 6.40200 6.84126 0.000899 0.002855 -0.000604
12.42950 8.77804 6.85722 0.004549 0.017358 -0.011325
2.72528 1.56443 6.87814 -0.011625 -0.001726 -0.011801
12.41100 3.97946 6.87389 -0.010753 0.011351 -0.010583
11.04587 1.57463 6.86347 -0.011816 0.013010 -0.012505
9.67082 3.97490 6.84915 -0.017540 0.017275 -0.015446
9.66015 8.77527 6.86120 -0.002438 0.005834 -0.016255
8.28899 6.38941 6.84849 -0.012371 0.001667 -0.021649
6.89200 8.78231 6.85071 -0.005686 0.002153 -0.018070
11.04314 6.37889 6.86247 -0.010729 0.014475 -0.016719
7.79835 3.52726 9.20020 -0.172168 0.154989 -0.033578
7.65213 5.07719 9.11338 0.027814 0.068478 -0.031102
5.31921 4.39857 9.30843 0.075733 -0.039492 0.081127
4.18094 5.46263 9.25000 -0.038351 -0.191335 -0.031048
7.14227 4.25797 9.31512 0.188119 -0.369235 0.172438
4.33689 4.49088 9.26354 -0.096175 -0.016020 -0.100873
8.76819 4.27589 11.73569 -0.070883 0.014788 0.157805
6.61086 5.50483 11.97112 -0.122275 0.283930 0.106184
7.34482 4.26332 12.02196 0.236241 -0.197141 -0.021119
-----------------------------------------------------------------------------------
total drift: 0.000113 -0.000883 0.004337
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4431014993 eV
energy without entropy= -455.4443584232 energy(sigma->0) = -455.44352047
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.201 7.791
4 0.375 0.213 7.204 7.791
5 0.376 0.214 7.201 7.791
6 0.376 0.213 7.204 7.792
7 0.375 0.213 7.202 7.790
8 0.376 0.214 7.201 7.791
9 0.374 0.213 7.204 7.791
10 0.375 0.214 7.202 7.791
11 0.374 0.213 7.203 7.790
12 0.374 0.213 7.203 7.790
13 0.374 0.213 7.204 7.791
14 0.375 0.213 7.203 7.791
15 0.375 0.214 7.202 7.791
16 0.376 0.214 7.202 7.791
17 0.365 0.272 7.197 7.834
18 0.365 0.273 7.197 7.835
19 0.365 0.273 7.196 7.834
20 0.365 0.272 7.197 7.834
21 0.365 0.272 7.197 7.834
22 0.366 0.273 7.197 7.835
23 0.365 0.272 7.197 7.835
24 0.365 0.272 7.199 7.835
25 0.365 0.273 7.197 7.835
26 0.366 0.274 7.196 7.836
27 0.365 0.273 7.198 7.836
28 0.364 0.272 7.199 7.835
29 0.365 0.273 7.196 7.834
30 0.365 0.272 7.196 7.832
31 0.364 0.272 7.200 7.836
32 0.365 0.272 7.195 7.832
33 0.366 0.275 7.193 7.834
34 0.365 0.272 7.199 7.836
35 0.365 0.274 7.191 7.830
36 0.365 0.272 7.198 7.835
37 0.364 0.271 7.199 7.834
38 0.365 0.271 7.198 7.833
39 0.365 0.272 7.198 7.835
40 0.365 0.272 7.199 7.836
41 0.365 0.272 7.198 7.834
42 0.366 0.274 7.196 7.837
43 0.367 0.275 7.197 7.839
44 0.366 0.273 7.199 7.837
45 0.365 0.272 7.199 7.836
46 0.365 0.273 7.197 7.835
47 0.366 0.273 7.199 7.838
48 0.365 0.272 7.199 7.836
49 0.368 0.228 7.208 7.803
50 0.374 0.212 7.211 7.796
51 0.352 0.223 7.187 7.762
52 0.375 0.214 7.208 7.797
53 0.377 0.217 7.216 7.810
54 0.376 0.216 7.201 7.793
55 0.378 0.217 7.209 7.803
56 0.376 0.216 7.200 7.793
57 0.374 0.212 7.207 7.792
58 0.375 0.214 7.205 7.794
59 0.376 0.215 7.201 7.792
60 0.377 0.217 7.207 7.801
61 0.377 0.217 7.199 7.792
62 0.379 0.218 7.210 7.806
63 0.377 0.217 7.199 7.793
64 0.377 0.216 7.200 7.793
65 1.147 0.619 0.344 2.110
66 1.151 0.630 0.348 2.129
67 1.154 0.672 0.346 2.172
68 1.163 0.619 0.345 2.127
69 0.148 0.640 0.000 0.788
70 0.148 0.637 0.000 0.785
71 0.155 0.623 0.000 0.778
72 0.155 0.624 0.000 0.779
73 0.521 0.698 0.112 1.331
--------------------------------------------------
tot 29.41 21.37 462.31 513.09
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 -0.000 -0.000
2 0.000 0.000 -0.000 -0.000
3 0.000 0.000 -0.000 -0.000
4 0.000 0.000 -0.000 -0.000
5 0.000 0.000 -0.000 -0.000
6 0.000 0.000 -0.000 -0.000
7 0.000 0.000 -0.000 -0.000
8 0.000 0.000 -0.000 -0.000
9 0.000 0.000 -0.000 -0.000
10 0.000 0.000 -0.000 -0.000
11 0.000 0.000 -0.000 -0.000
12 0.000 0.000 -0.000 -0.000
13 0.000 0.000 -0.000 -0.000
14 0.000 0.000 -0.000 -0.000
15 0.000 0.000 -0.000 -0.000
16 0.000 0.000 -0.000 -0.000
17 0.000 0.000 -0.000 -0.000
18 0.000 0.000 -0.000 -0.000
19 0.000 0.000 -0.000 -0.000
20 0.000 0.000 -0.000 -0.000
21 0.000 0.000 -0.000 -0.000
22 0.000 0.000 -0.000 -0.000
23 0.000 0.000 -0.000 -0.000
24 0.000 0.000 -0.000 -0.000
25 0.000 0.000 -0.000 -0.000
26 0.000 0.000 -0.000 -0.000
27 0.000 0.000 -0.000 -0.000
28 0.000 0.000 -0.000 -0.000
29 0.000 0.000 -0.000 -0.000
30 0.000 0.000 0.000 0.000
31 0.000 0.000 -0.000 -0.000
32 0.000 0.000 -0.000 -0.000
33 0.000 0.000 -0.000 -0.000
34 0.000 0.000 -0.000 -0.000
35 0.000 0.000 -0.000 -0.000
36 0.000 0.000 -0.000 -0.000
37 0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 0.000 0.000 -0.000 -0.000
40 0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 0.000 0.000 -0.000 -0.000
43 0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 0.000 0.000 -0.000 -0.000
49 0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 0.000 0.000 -0.000 -0.000
52 0.000 0.000 -0.000 -0.000
53 0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 0.000 0.000 -0.000 0.000
66 0.000 0.000 -0.000 0.000
67 0.000 -0.000 -0.000 -0.000
68 0.000 0.000 -0.000 0.000
69 -0.000 -0.000 0.000 -0.000
70 -0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot 0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6509.547
User time (sec): 5122.488
System time (sec): 1387.059
Elapsed time (sec): 6522.220
Maximum memory used (kb): 206908.
Average memory used (kb): N/A
Minor page faults: 649076
Major page faults: 11
Voluntary context switches: 3505