iterations/neb0_image01_iter50_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 2024.09.22 01:42:40
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 4 2.77 11 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- 2 2.77 12 2.77 3 2.77 6 2.77 9 2.77 8 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 9 2.77 4 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 0.914 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 0.914 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- 10 2.77 9 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.80 21 2.80
17 2.80
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 2.78 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 2.78 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 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 36 2.77 20 2.78
30 2.78 10 2.79 1 2.80 11 2.80
18 0.748 0.498 0.079- 41 2.77 17 2.77 36 2.77 29 2.77 19 2.77 25 2.77 24 2.77 44 2.77
20 2.77 5 2.79 1 2.80 7 2.80
19 0.498 0.748 0.079- 45 2.76 38 2.76 17 2.77 21 2.77 18 2.77 41 2.77 26 2.77 23 2.77
25 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 2.78
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 37 2.77 31 2.77 17 2.77 30 2.77 39 2.77
22 2.78 15 2.79 2 2.80 11 2.80
22 0.247 0.249 0.080- 33 2.75 24 2.76 39 2.76 20 2.76 31 2.76 27 2.76 23 2.77 21 2.78
35 2.78 16 2.81 8 2.81 15 2.81
23 0.248 0.998 0.079- 45 2.77 21 2.77 24 2.77 19 2.77 26 2.77 39 2.77 32 2.77 46 2.77
22 2.77 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 0.498 0.498 0.079- 43 2.76 42 2.77 29 2.77 18 2.77 19 2.77 31 2.77 27 2.77 41 2.77
26 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 2.78 25 2.78 32 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 20 2.77 31 2.77 28 2.77 34 2.77 25 2.77 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 2.76 20 2.77 17 2.77 27 2.77 26 2.78 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 44 2.77 25 2.77 30 2.77 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.747 0.998 0.079- 40 2.76 37 2.77 29 2.77 31 2.77 21 2.77 48 2.77 32 2.78 28 2.78
17 2.78 13 2.80 9 2.80 11 2.80
31 0.497 0.248 0.079- 42 2.76 22 2.76 27 2.77 37 2.77 21 2.77 30 2.77 25 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 2.77 30 2.78 24 2.78 26 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 2.75 34 2.76 39 2.78 37 2.78 27 2.78 43 2.78
31 2.79 42 2.79 50 2.81 51 2.86
34 0.081 0.581 0.157- 35 2.76 20 2.76 33 2.76 27 2.77 53 2.77 40 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 2.78 44 2.78 46 2.78 22 2.78 58 2.79
57 2.79 20 2.79 51 2.80 24 2.80
36 0.831 0.581 0.157- 20 2.76 41 2.77 44 2.77 18 2.77 38 2.77 35 2.77 17 2.77 34 2.78
40 2.78 55 2.79 64 2.81 58 2.81
37 0.581 0.081 0.157- 42 2.76 31 2.77 30 2.77 21 2.77 40 2.77 39 2.77 38 2.77 48 2.78
33 2.78 50 2.80 52 2.81 56 2.81
38 0.581 0.831 0.157- 19 2.76 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 23 2.77 37 2.77 21 2.77 35 2.78
33 2.78 50 2.79 61 2.80 57 2.81
40 0.831 0.832 0.156- 30 2.76 28 2.76 17 2.77 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.79 54 2.81 56 2.81
41 0.581 0.580 0.157- 18 2.77 43 2.77 36 2.77 19 2.77 42 2.77 44 2.77 25 2.77 38 2.78
45 2.79 60 2.80 62 2.80 64 2.81
42 0.582 0.330 0.156- 29 2.75 49 2.76 31 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 2.83
43 0.331 0.582 0.156- 26 2.76 25 2.76 27 2.76 45 2.76 41 2.77 49 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 43 2.76 23 2.77 46 2.77 26 2.77 47 2.77 38 2.78
41 2.79 63 2.80 62 2.81 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 32 2.78
35 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 2.78
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 2.77
37 2.78 54 2.80 59 2.81 52 2.81
49 0.415 0.414 0.233- 65 2.64 66 2.70 33 2.73 42 2.76 43 2.77 52 2.78 60 2.78 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 0.161 0.416 0.238- 67 2.71 68 2.75 58 2.76 55 2.77 57 2.78 35 2.80 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 49 2.78 60 2.78 48 2.81 37 2.81
42 2.83
53 0.163 0.668 0.234- 63 2.74 54 2.75 34 2.77 47 2.78 62 2.78 43 2.79 55 2.80 49 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 0.912 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 2.81
40 2.81
57 0.165 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 0.913 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 0.915 0.164 0.236- 54 2.76 58 2.77 60 2.77 57 2.77 63 2.77 52 2.77 48 2.81 46 2.81
44 2.81
60 0.666 0.414 0.236- 58 2.74 59 2.77 64 2.77 49 2.78 62 2.78 52 2.78 41 2.80 44 2.80
42 2.82
61 0.415 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 2.70 61 2.75 64 2.75 63 2.77 53 2.78 60 2.78 49 2.79 41 2.80
45 2.81 43 2.82
63 0.165 0.915 0.236- 53 2.74 57 2.75 59 2.77 61 2.77 62 2.77 54 2.78 45 2.80 46 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 2.81 41 2.81
38 2.81
65 0.516 0.367 0.318- 69 0.98 66 1.57 49 2.64
66 0.424 0.529 0.314- 69 0.99 65 1.57 67 2.42 49 2.70 62 2.70
67 0.251 0.458 0.320- 70 0.99 68 1.55 66 2.42 51 2.71
68 0.093 0.567 0.319- 70 0.98 67 1.55 51 2.75
69 0.420 0.444 0.321- 65 0.98 66 0.99
70 0.157 0.467 0.319- 68 0.98 67 0.99
71 0.566 0.447 0.403-
72 0.308 0.575 0.412-
73 0.439 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)
0.663641750 0.664961200 0.999879240
0.413899730 0.914727470 0.999731810
0.413929230 0.665076980 0.999914930
0.163787370 0.915003440 0.999617070
0.913936150 0.414775900 0.000185310
0.913753660 0.165040430 0.999878910
0.663999690 0.414779090 0.999739690
0.163848490 0.165123730 0.000254450
0.913575520 0.915117840 0.999637340
0.913624220 0.664837620 0.999961200
0.663829900 0.914817580 0.999714430
0.163729760 0.665030670 0.999862170
0.664101180 0.164683930 0.999824350
0.413920830 0.414705210 0.999803840
0.413738750 0.164700270 0.000118520
0.163707340 0.414695370 0.000150630
0.747363750 0.747735420 0.078910710
0.747516120 0.497988070 0.078970210
0.497541950 0.747914820 0.079114560
0.997932440 0.497617890 0.079559540
0.497300680 0.997835410 0.078945640
0.247316360 0.248550980 0.079836230
0.247670340 0.998130590 0.078838050
0.998298440 0.248624840 0.079520640
0.497648030 0.497761360 0.078662250
0.247413760 0.748191800 0.078678590
0.247357320 0.497781520 0.078957650
0.997334930 0.747704910 0.078694390
0.747692880 0.248061620 0.078949060
0.747171180 0.998265090 0.078882280
0.496808250 0.248060310 0.078933410
0.997254670 0.998785020 0.078639970
0.329683820 0.331646630 0.157296270
0.081053710 0.581108110 0.156989030
0.081961530 0.332112660 0.158567150
0.830672040 0.580901130 0.156870540
0.580643700 0.081403170 0.156775070
0.581152670 0.830994570 0.156716200
0.330924240 0.080561590 0.156999240
0.830893500 0.831657840 0.156340200
0.581448370 0.580286300 0.156776080
0.581744560 0.330146790 0.156164330
0.331087670 0.582009900 0.156009560
0.832040070 0.330555110 0.156740830
0.330424740 0.831678680 0.156530890
0.081019200 0.081868590 0.156801160
0.079821120 0.832773160 0.155888630
0.831129620 0.081438640 0.156756790
0.414767870 0.413923920 0.233352630
0.414981640 0.162213830 0.236050260
0.160821160 0.415979490 0.238457250
0.665217800 0.163079880 0.236271710
0.163407720 0.667904120 0.234396120
0.914077210 0.914908060 0.235958240
0.911575520 0.666699270 0.235473460
0.664257740 0.914025240 0.236041390
0.164652630 0.162951540 0.236655580
0.912626130 0.414331660 0.236526010
0.914612520 0.163909170 0.236227810
0.665610670 0.413871740 0.235870160
0.414579770 0.913861980 0.236169250
0.415210230 0.665356200 0.235923670
0.164547630 0.914600870 0.235871950
0.664222880 0.664235800 0.236221230
0.516349710 0.366641810 0.317954700
0.423592520 0.529328450 0.314133550
0.250774480 0.457663300 0.320313650
0.092914320 0.567227630 0.318722810
0.420265700 0.443854470 0.321061100
0.157368810 0.466506100 0.318823250
0.566109670 0.446557800 0.403206510
0.307922730 0.574525660 0.412007910
0.439351900 0.443932150 0.413502110
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)
0.66364175 0.66496120 0.99987924
0.41389973 0.91472747 0.99973181
0.41392923 0.66507698 0.99991493
0.16378737 0.91500344 0.99961707
0.91393615 0.41477590 0.00018531
0.91375366 0.16504043 0.99987891
0.66399969 0.41477909 0.99973969
0.16384849 0.16512373 0.00025445
0.91357552 0.91511784 0.99963734
0.91362422 0.66483762 0.99996120
0.66382990 0.91481758 0.99971443
0.16372976 0.66503067 0.99986217
0.66410118 0.16468393 0.99982435
0.41392083 0.41470521 0.99980384
0.41373875 0.16470027 0.00011852
0.16370734 0.41469537 0.00015063
0.74736375 0.74773542 0.07891071
0.74751612 0.49798807 0.07897021
0.49754195 0.74791482 0.07911456
0.99793244 0.49761789 0.07955954
0.49730068 0.99783541 0.07894564
0.24731636 0.24855098 0.07983623
0.24767034 0.99813059 0.07883805
0.99829844 0.24862484 0.07952064
0.49764803 0.49776136 0.07866225
0.24741376 0.74819180 0.07867859
0.24735732 0.49778152 0.07895765
0.99733493 0.74770491 0.07869439
0.74769288 0.24806162 0.07894906
0.74717118 0.99826509 0.07888228
0.49680825 0.24806031 0.07893341
0.99725467 0.99878502 0.07863997
0.32968382 0.33164663 0.15729627
0.08105371 0.58110811 0.15698903
0.08196153 0.33211266 0.15856715
0.83067204 0.58090113 0.15687054
0.58064370 0.08140317 0.15677507
0.58115267 0.83099457 0.15671620
0.33092424 0.08056159 0.15699924
0.83089350 0.83165784 0.15634020
0.58144837 0.58028630 0.15677608
0.58174456 0.33014679 0.15616433
0.33108767 0.58200990 0.15600956
0.83204007 0.33055511 0.15674083
0.33042474 0.83167868 0.15653089
0.08101920 0.08186859 0.15680116
0.07982112 0.83277316 0.15588863
0.83112962 0.08143864 0.15675679
0.41476787 0.41392392 0.23335263
0.41498164 0.16221383 0.23605026
0.16082116 0.41597949 0.23845725
0.66521780 0.16307988 0.23627171
0.16340772 0.66790412 0.23439612
0.91407721 0.91490806 0.23595824
0.91157552 0.66669927 0.23547346
0.66425774 0.91402524 0.23604139
0.16465263 0.16295154 0.23665558
0.91262613 0.41433166 0.23652601
0.91461252 0.16390917 0.23622781
0.66561067 0.41387174 0.23587016
0.41457977 0.91386198 0.23616925
0.41521023 0.66535620 0.23592367
0.16454763 0.91460087 0.23587195
0.66422288 0.66423580 0.23622123
0.51634971 0.36664181 0.31795470
0.42359252 0.52932845 0.31413355
0.25077448 0.45766330 0.32031365
0.09291432 0.56722763 0.31872281
0.42026570 0.44385447 0.32106110
0.15736881 0.46650610 0.31882325
0.56610967 0.44655780 0.40320651
0.30792273 0.57452566 0.41200791
0.43935190 0.44393215 0.41350211
position of ions in cartesian coordinates (Angst):
11.04390844 6.38464943 29.04890236
9.65961049 8.78278947 29.04461916
8.27601262 6.38576110 29.04993924
6.88816968 8.78543920 29.04128569
12.43200771 3.98248607 0.00538370
11.04558845 1.58464176 29.04889277
9.66100495 3.98251670 29.04484810
2.73192686 1.58544157 0.00739239
15.20162982 8.78653762 29.04187458
13.81475394 6.38346287 29.05128350
12.43106072 8.78365466 29.04411423
5.50181949 6.38531645 29.04840644
8.27574022 1.58121881 29.04730767
6.88799617 3.98180733 29.04671181
5.50008766 1.58137570 0.00344329
4.11384977 3.98171286 0.00437616
12.43098058 7.17940915 2.29254636
11.04820802 4.78145078 2.29427498
9.66222585 7.18113167 2.29846869
13.82249655 4.77789648 2.31139643
11.04497313 9.58075341 2.29356116
4.11980152 2.38647138 2.31943495
8.27898292 9.58358759 2.29043541
12.44627391 2.38718055 2.31026629
8.27668883 4.77927402 2.28532800
6.89061514 7.18379110 2.28580271
5.50185260 4.77946758 2.29391008
15.20221684 7.17911621 2.28626174
9.66471304 2.38177277 2.29366052
13.81764420 9.58487900 2.29172040
6.88317306 2.38176020 2.29320585
16.59317696 9.58987112 2.28468071
5.49363784 3.18431732 4.56983584
4.11997793 5.57953090 4.56090978
2.74974908 3.18879193 4.60675797
12.42977374 5.57754358 4.55746736
6.88879281 0.78159553 4.55469373
11.04975793 7.97882494 4.55298341
4.11551296 0.77351507 4.56120640
13.82228625 7.98519336 4.54205970
9.66324764 5.57164026 4.55472307
8.27989568 3.16991655 4.53695026
6.89707837 5.58818947 4.53245381
11.05716038 3.17383705 4.55369897
8.27375486 7.98539345 4.54759971
1.35208615 0.78606428 4.55545170
5.50140487 7.99590214 4.52894051
9.66610169 0.78193610 4.55416265
6.89305618 3.97430575 6.77945645
5.50008400 1.55750206 6.85782911
4.08896944 3.99404238 6.92775797
8.27922810 1.56581747 6.86426276
5.51417789 6.41290599 6.80977235
15.20602910 8.78452341 6.85515570
13.80236017 6.40133758 6.84107168
12.43141184 8.77604698 6.85757141
2.72880085 1.56458521 6.87541511
12.41502103 3.97822068 6.87165079
11.04883946 1.57377993 6.86298736
9.67383587 3.97380474 6.85259677
9.66235222 8.77447943 6.86128605
8.29176278 6.38844204 6.85415136
6.89436698 8.78157391 6.85264877
11.04633016 6.37768448 6.86279620
7.75717785 3.52032483 9.23735054
7.63063339 5.08236659 9.12633692
5.31734498 4.39427102 9.30588372
4.17452958 5.44625696 9.25966599
7.11992857 4.26168503 9.32759895
4.33078530 4.47917549 9.26258401
8.75187180 4.28764115 11.71412114
6.59876250 5.51632927 11.96982303
7.33196597 4.26243087 12.01323314
--------------------------------------------------------------------------------------------------------
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 4690 (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) : 0.4215485E+04 (-0.2537988E+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 -0.000153 electrons x Angstroem
Tr[quadrupol] -14405.370820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010424 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64180108
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400666.17761859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.12810738
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00203847
eigenvalues EBANDS = 2463.16463080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4215.48457680 eV
energy without entropy = 4215.48661527 energy(sigma->0) = 4215.48525629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4321550E+04 (-0.3926177E+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 -0.000153 electrons x Angstroem
Tr[quadrupol] -14405.370820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010424 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64180108
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400666.17761859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.12810738
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00225625
eigenvalues EBANDS = -1858.38512349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.06539527 eV
energy without entropy = -106.06313902 energy(sigma->0) = -106.06464319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10184
total energy-change (2. order) :-0.3213696E+03 (-0.3002602E+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 -0.000153 electrons x Angstroem
Tr[quadrupol] -14405.370820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010424 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64180108
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400666.17761859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.12810738
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00976758
eigenvalues EBANDS = -2179.76678430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.43503224 eV
energy without entropy = -427.44479983 energy(sigma->0) = -427.43828811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10792
total energy-change (2. order) :-0.8503900E+01 (-0.8404824E+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 -0.000153 electrons x Angstroem
Tr[quadrupol] -14405.370820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010424 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64180108
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400666.17761859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.12810738
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01186335
eigenvalues EBANDS = -2188.27278028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.93893246 eV
energy without entropy = -435.95079581 energy(sigma->0) = -435.94288691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11168
total energy-change (2. order) :-0.2901884E+00 (-0.2893911E+00)
number of electron 674.0000008 magnetization 69.8724006
augmentation part 188.3606427 magnetization 53.6385685
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14405.370820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99159E+01 rms(broyden)= 0.99154E+01
rms(prec ) = 0.99915E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64180108
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400666.17761859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.12810738
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01187851
eigenvalues EBANDS = -2188.56298379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.22912081 eV
energy without entropy = -436.24099932 energy(sigma->0) = -436.23308031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9712
total energy-change (2. order) : 0.4729892E+02 (-0.1106095E+02)
number of electron 674.0000009 magnetization 67.0824663
augmentation part 199.3669287 magnetization 50.5229414
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.798635 electrons x Angstroem
Tr[quadrupol] -14392.673153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018659 eV
added-field ion interaction 37.876966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71772E+01 rms(broyden)= 0.71765E+01
rms(prec ) = 0.76737E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9139
0.9139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.51053162
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -399810.87367891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62344781
PAW double counting = 52044.76672388 -50336.50585902
entropy T*S EENTRO = 0.01887990
eigenvalues EBANDS = -2949.34801281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.93019663 eV
energy without entropy = -388.94907653 energy(sigma->0) = -388.93648993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11254
total energy-change (2. order) :-0.3897303E+03 (-0.4138048E+02)
number of electron 674.0000008 magnetization 65.5172305
augmentation part 182.0486224 magnetization 47.4043502
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.240201 electrons x Angstroem
Tr[quadrupol] -14404.544621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.139201 eV
added-field ion interaction -240.099555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14599E+02 rms(broyden)= 0.14598E+02
rms(prec ) = 0.19572E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6137
1.0744 0.1531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1112.41346941
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400657.21659336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.84209259
PAW double counting = 55996.05479981 -54321.20397305
entropy T*S EENTRO = -0.00339867
eigenvalues EBANDS = -2172.42464357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -778.66047594 eV
energy without entropy = -778.65707727 energy(sigma->0) = -778.65934305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10062
total energy-change (2. order) : 0.2815122E+03 (-0.1117066E+02)
number of electron 674.0000008 magnetization 62.7434435
augmentation part 196.1112270 magnetization 50.3639669
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 2.443602 electrons x Angstroem
Tr[quadrupol] -14407.981686
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.174688 eV
added-field ion interaction 94.020645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90764E+01 rms(broyden)= 0.90761E+01
rms(prec ) = 0.10278E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6314
1.4045 0.3288 0.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1447.49818233
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400380.17659034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.94590051
PAW double counting = 57936.58048330 -56286.14667608
entropy T*S EENTRO = -0.02352116
eigenvalues EBANDS = -2478.70385050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.14830105 eV
energy without entropy = -497.12477989 energy(sigma->0) = -497.14046066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10190
total energy-change (2. order) : 0.8276641E+02 (-0.6644501E+01)
number of electron 674.0000009 magnetization 60.3523047
augmentation part 200.8180890 magnetization 48.5108741
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.235591 electrons x Angstroem
Tr[quadrupol] -14385.980910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001624 eV
added-field ion interaction -10.470472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55502E+01 rms(broyden)= 0.55500E+01
rms(prec ) = 0.72942E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7067
1.6899 0.6321 0.3830 0.1219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.18013015
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -399762.01998537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.30328571
PAW double counting = 60625.37470754 -59004.02032501
entropy T*S EENTRO = -0.00708034
eigenvalues EBANDS = -2885.07039792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.38189433 eV
energy without entropy = -414.37481399 energy(sigma->0) = -414.37953422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10339
total energy-change (2. order) : 0.1710770E+02 (-0.4114398E+01)
number of electron 674.0000009 magnetization 58.6109589
augmentation part 199.9292165 magnetization 43.8865540
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -2.389740 electrons x Angstroem
Tr[quadrupol] -14411.329240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.167072 eV
added-field ion interaction -91.948257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43269E+01 rms(broyden)= 0.43263E+01
rms(prec ) = 0.62237E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6931
1.8384 0.6231 0.5103 0.3679 0.1258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1261.53689639
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400407.88894375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.00911675
PAW double counting = 61095.06564520 -59466.58361336
entropy T*S EENTRO = -0.02711606
eigenvalues EBANDS = -2148.26395128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.27419521 eV
energy without entropy = -397.24707914 energy(sigma->0) = -397.26515652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10340
total energy-change (2. order) : 0.4334424E+01 (-0.2503147E+01)
number of electron 674.0000009 magnetization 56.8931491
augmentation part 199.2979522 magnetization 40.9854822
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.654498 electrons x Angstroem
Tr[quadrupol] -14424.457383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012532 eV
added-field ion interaction -27.135401 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47079E+01 rms(broyden)= 0.47076E+01
rms(prec ) = 0.59798E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6755
2.1372 0.7256 0.4295 0.4295 0.1279 0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.50429267
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400638.47802794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65199341
PAW double counting = 61561.33598208 -59934.38221299
entropy T*S EENTRO = -0.00887656
eigenvalues EBANDS = -1979.44069264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.93977108 eV
energy without entropy = -392.93089451 energy(sigma->0) = -392.93681222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9965
total energy-change (2. order) : 0.1641233E+02 (-0.7799513E+00)
number of electron 674.0000009 magnetization 55.8995396
augmentation part 200.3912021 magnetization 39.7647019
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.011189 electrons x Angstroem
Tr[quadrupol] -14416.541412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.497274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30077E+01 rms(broyden)= 0.30069E+01
rms(prec ) = 0.38324E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6377
2.0746 0.6128 0.6128 0.3888 0.3888 0.1268 0.2595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.14949553
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400447.98590918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99740266
PAW double counting = 62291.19644336 -60673.39070989
entropy T*S EENTRO = 0.01014577
eigenvalues EBANDS = -2171.38208422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.52744506 eV
energy without entropy = -376.53759083 energy(sigma->0) = -376.53082699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10160
total energy-change (2. order) : 0.6383704E+00 (-0.3311115E+00)
number of electron 674.0000009 magnetization 55.2702321
augmentation part 200.8224041 magnetization 39.2640667
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.224767 electrons x Angstroem
Tr[quadrupol] -14411.389128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001478 eV
added-field ion interaction 7.306966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24552E+01 rms(broyden)= 0.24552E+01
rms(prec ) = 0.31818E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5996
2.0905 0.5821 0.4802 0.4802 0.4076 0.4076 0.1271 0.2217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.95771299
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400329.89108414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.36782932
PAW double counting = 62125.04713797 -60506.39014494
entropy T*S EENTRO = -0.00021492
eigenvalues EBANDS = -2294.85808188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.88907469 eV
energy without entropy = -375.88885977 energy(sigma->0) = -375.88900305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10136
total energy-change (2. order) : 0.1454045E+01 (-0.1353382E+00)
number of electron 674.0000009 magnetization 53.8700651
augmentation part 200.9099364 magnetization 38.1593706
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.256014 electrons x Angstroem
Tr[quadrupol] -14408.275286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001917 eV
added-field ion interaction 6.795049 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16564E+01 rms(broyden)= 0.16564E+01
rms(prec ) = 0.20154E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6182
2.1323 0.7114 0.7114 0.6084 0.4208 0.4208 0.1270 0.2391 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.44535665
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400269.64589304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.83778759
PAW double counting = 62136.48100728 -60518.00493475
entropy T*S EENTRO = -0.01369611
eigenvalues EBANDS = -2351.41242814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.43502962 eV
energy without entropy = -374.42133351 energy(sigma->0) = -374.43046425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10463
total energy-change (2. order) :-0.2548379E+01 (-0.1288813E+00)
number of electron 674.0000009 magnetization 52.1086401
augmentation part 201.0403702 magnetization 36.3434341
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.348550 electrons x Angstroem
Tr[quadrupol] -14402.860733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003554 eV
added-field ion interaction 8.211183 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12002E+01 rms(broyden)= 0.12001E+01
rms(prec ) = 0.12932E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6240
2.1101 0.8754 0.8754 0.5436 0.5436 0.3646 0.3646 0.1270 0.2378 0.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.85985434
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400161.43203028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.85624628
PAW double counting = 62214.34245697 -60596.72010934
entropy T*S EENTRO = -0.00705828
eigenvalues EBANDS = -2459.76053931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.98340872 eV
energy without entropy = -376.97635044 energy(sigma->0) = -376.98105596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10433
total energy-change (2. order) :-0.5031277E+01 (-0.1089498E+00)
number of electron 674.0000009 magnetization 49.2664189
augmentation part 201.0352714 magnetization 33.8324009
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.458166 electrons x Angstroem
Tr[quadrupol] -14400.971289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006141 eV
added-field ion interaction 25.830477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13132E+01 rms(broyden)= 0.13131E+01
rms(prec ) = 0.15688E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6506
1.9670 1.1133 1.1133 0.6543 0.6543 0.3684 0.3684 0.3573 0.1270 0.2477
0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.47656178
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400120.56337258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.92054132
PAW double counting = 62166.17355266 -60547.28505508
entropy T*S EENTRO = -0.01159509
eigenvalues EBANDS = -2521.60308953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.01468561 eV
energy without entropy = -382.00309052 energy(sigma->0) = -382.01082058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11273
total energy-change (2. order) :-0.5394812E+01 (-0.1958408E+00)
number of electron 674.0000009 magnetization 46.8416047
augmentation part 200.6602479 magnetization 32.0347498
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.583522 electrons x Angstroem
Tr[quadrupol] -14401.289859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009961 eV
added-field ion interaction 39.861831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10089E+01 rms(broyden)= 0.10089E+01
rms(prec ) = 0.11212E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6701
1.7972 1.7972 0.9773 0.6823 0.6823 0.5811 0.3673 0.3673 0.1270 0.2532
0.2264 0.1830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.50409468
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400134.03655458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.76425062
PAW double counting = 62039.93688493 -60417.95323785
entropy T*S EENTRO = -0.00333220
eigenvalues EBANDS = -2527.49937451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.40949802 eV
energy without entropy = -387.40616582 energy(sigma->0) = -387.40838729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10668
total energy-change (2. order) :-0.3637384E+01 (-0.9597689E-01)
number of electron 674.0000009 magnetization 44.7272285
augmentation part 200.5033775 magnetization 30.3200346
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.708079 electrons x Angstroem
Tr[quadrupol] -14401.319250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014668 eV
added-field ion interaction 52.595934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68968E+00 rms(broyden)= 0.68965E+00
rms(prec ) = 0.72995E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6726
1.9615 1.9615 0.6672 0.6672 0.8489 0.7142 0.3809 0.3809 0.3709 0.1270
0.2404 0.2404 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.23349205
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400133.29213623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.26329634
PAW double counting = 62022.62460372 -60399.69482874
entropy T*S EENTRO = -0.00949186
eigenvalues EBANDS = -2543.04958819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.04688201 eV
energy without entropy = -391.03739015 energy(sigma->0) = -391.04371805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10460
total energy-change (2. order) :-0.3100978E+01 (-0.4880444E-01)
number of electron 674.0000009 magnetization 41.6098582
augmentation part 200.4934641 magnetization 27.8284190
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.776755 electrons x Angstroem
Tr[quadrupol] -14400.416728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017651 eV
added-field ion interaction 55.379608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65519E+00 rms(broyden)= 0.65519E+00
rms(prec ) = 0.72652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7072
2.1256 2.1256 0.8584 0.8584 0.6996 0.6996 0.6656 0.3849 0.3849 0.1270
0.3163 0.2458 0.2269 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.01418261
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400116.44174503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.00620946
PAW double counting = 62050.81786982 -60428.16909075
entropy T*S EENTRO = -0.01354494
eigenvalues EBANDS = -2563.23951179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.14785970 eV
energy without entropy = -394.13431477 energy(sigma->0) = -394.14334472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11481
total energy-change (2. order) :-0.3627434E+01 (-0.9826920E-01)
number of electron 674.0000009 magnetization 38.1977082
augmentation part 200.4976617 magnetization 25.4821527
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.793889 electrons x Angstroem
Tr[quadrupol] -14399.841189
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018438 eV
added-field ion interaction 56.601180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72194E+00 rms(broyden)= 0.72194E+00
rms(prec ) = 0.84605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7292
2.2890 2.2890 1.0563 1.0563 0.6871 0.6871 0.6383 0.3764 0.3764 0.4085
0.1270 0.2964 0.2421 0.2259 0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.23496708
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400103.26269414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.51300637
PAW double counting = 62047.17066513 -60424.72777842
entropy T*S EENTRO = -0.01710825
eigenvalues EBANDS = -2578.56412188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.77529321 eV
energy without entropy = -397.75818496 energy(sigma->0) = -397.76959046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11969
total energy-change (2. order) :-0.3039733E+01 (-0.1117434E+00)
number of electron 674.0000009 magnetization 35.0069589
augmentation part 200.4277638 magnetization 23.6335152
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.795071 electrons x Angstroem
Tr[quadrupol] -14399.779824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018493 eV
added-field ion interaction 49.568913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69498E+00 rms(broyden)= 0.69497E+00
rms(prec ) = 0.80396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7534
2.4914 2.4914 1.2235 1.2235 0.6678 0.6678 0.6063 0.6063 0.3771 0.3771
0.1270 0.3228 0.1826 0.2374 0.2370 0.2153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.20264505
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400108.86417604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.41839475
PAW double counting = 62010.13694749 -60387.55061395
entropy T*S EENTRO = -0.01735112
eigenvalues EBANDS = -2567.01864289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.81502580 eV
energy without entropy = -400.79767469 energy(sigma->0) = -400.80924210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11795
total energy-change (2. order) :-0.2725610E+01 (-0.8728842E-01)
number of electron 674.0000009 magnetization 29.2676075
augmentation part 200.3315869 magnetization 19.0589585
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.727000 electrons x Angstroem
Tr[quadrupol] -14400.456574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015462 eV
added-field ion interaction 43.155896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59417E+00 rms(broyden)= 0.59416E+00
rms(prec ) = 0.68492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8301
3.7770 2.4067 1.3776 1.3776 0.6721 0.6721 0.6864 0.6864 0.3793 0.3793
0.4200 0.1270 0.2974 0.2449 0.2269 0.1826 0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.79265890
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400125.31541926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.35766966
PAW double counting = 61942.85199121 -60319.85838645
entropy T*S EENTRO = -0.01575550
eigenvalues EBANDS = -2545.23116507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.54063561 eV
energy without entropy = -403.52488011 energy(sigma->0) = -403.53538377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12957
total energy-change (2. order) :-0.4185923E+01 (-0.1985396E+00)
number of electron 674.0000009 magnetization 26.0194236
augmentation part 200.1133705 magnetization 18.0941038
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.512185 electrons x Angstroem
Tr[quadrupol] -14402.062883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007675 eV
added-field ion interaction 24.291440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61931E+00 rms(broyden)= 0.61929E+00
rms(prec ) = 0.73052E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8581
4.5112 2.4936 1.4288 1.4288 0.6788 0.6788 0.6859 0.6859 0.5378 0.3797
0.3797 0.1270 0.2981 0.2886 0.2386 0.2293 0.1826 0.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.93599068
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400165.40870331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.19910006
PAW double counting = 61815.10377428 -60191.39218317
entropy T*S EENTRO = -0.02189551
eigenvalues EBANDS = -2488.02041251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.72655858 eV
energy without entropy = -407.70466307 energy(sigma->0) = -407.71926007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11794
total energy-change (2. order) :-0.1993545E+01 (-0.6282858E-01)
number of electron 674.0000009 magnetization 25.0559202
augmentation part 200.0010500 magnetization 18.6798315
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.317948 electrons x Angstroem
Tr[quadrupol] -14403.573440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002957 eV
added-field ion interaction 13.182087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64570E+00 rms(broyden)= 0.64569E+00
rms(prec ) = 0.77769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8136
4.4966 2.4810 1.4250 1.4250 0.6782 0.6782 0.6884 0.6884 0.5363 0.3796
0.3796 0.1270 0.3023 0.2862 0.2395 0.2289 0.1826 0.1924 0.0428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.83135498
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400196.02983064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.64983944
PAW double counting = 61731.40962460 -60107.30377089
entropy T*S EENTRO = -0.02192622
eigenvalues EBANDS = -2447.13316543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.72010327 eV
energy without entropy = -409.69817705 energy(sigma->0) = -409.71279453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10564
total energy-change (2. order) :-0.2978639E+00 (-0.7365066E-02)
number of electron 674.0000009 magnetization 24.2599909
augmentation part 199.9775330 magnetization 18.3222912
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.284591 electrons x Angstroem
Tr[quadrupol] -14404.848436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002369 eV
added-field ion interaction 22.837578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60269E+00 rms(broyden)= 0.60269E+00
rms(prec ) = 0.71683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7894
4.4855 2.4738 1.4218 1.4218 0.6784 0.6784 0.6918 0.6918 0.5457 0.3796
0.3796 0.2532 0.3025 0.2916 0.1270 0.2394 0.2291 0.1826 0.1924 0.1225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.48743392
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400207.51884978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.40181788
PAW double counting = 61705.24148979 -60081.03897895
entropy T*S EENTRO = -0.02282891
eigenvalues EBANDS = -2445.44582206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.01796722 eV
energy without entropy = -409.99513831 energy(sigma->0) = -410.01035758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10740
total energy-change (2. order) :-0.4274629E+00 (-0.4176475E-02)
number of electron 674.0000009 magnetization 23.6212541
augmentation part 199.9643285 magnetization 18.0870055
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.264497 electrons x Angstroem
Tr[quadrupol] -14405.621871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002047 eV
added-field ion interaction 26.749228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59337E+00 rms(broyden)= 0.59337E+00
rms(prec ) = 0.69641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7871
4.4673 2.4639 1.4158 1.4158 0.7073 0.6796 0.6796 0.6935 0.6935 0.5620
0.3797 0.3797 0.1270 0.2949 0.2949 0.2385 0.2292 0.1826 0.1921 0.2164
0.2164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.39940715
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400215.70206296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.00605971
PAW double counting = 61688.75879078 -60064.54115308
entropy T*S EENTRO = -0.02215664
eigenvalues EBANDS = -2441.22208596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.44543011 eV
energy without entropy = -410.42327347 energy(sigma->0) = -410.43804456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10616
total energy-change (2. order) :-0.3597256E+00 (-0.2037715E-02)
number of electron 674.0000009 magnetization 25.2562923
augmentation part 199.9586177 magnetization 20.0410783
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.182756 electrons x Angstroem
Tr[quadrupol] -14405.397935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000977 eV
added-field ion interaction 12.484488 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63345E+00 rms(broyden)= 0.63345E+00
rms(prec ) = 0.76145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8308
4.4227 2.4129 1.9708 1.3918 1.3918 0.6837 0.6837 0.6855 0.6855 0.5252
0.5252 0.4449 0.3779 0.3779 0.1270 0.3036 0.2611 0.2415 0.2279 0.1826
0.1927 0.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.13573590
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400220.96286112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.71662987
PAW double counting = 61677.57780128 -60053.36793518
entropy T*S EENTRO = -0.01917863
eigenvalues EBANDS = -2421.76311875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.80515572 eV
energy without entropy = -410.78597710 energy(sigma->0) = -410.79876285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11467
total energy-change (2. order) : 0.6516765E+00 (-0.5344203E-02)
number of electron 674.0000009 magnetization 28.5210839
augmentation part 199.9854994 magnetization 22.4462371
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.276404 electrons x Angstroem
Tr[quadrupol] -14404.829690
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002235 eV
added-field ion interaction 26.304062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67726E+00 rms(broyden)= 0.67726E+00
rms(prec ) = 0.83393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9366
4.6622 4.0563 2.4369 1.3906 1.3906 0.8434 0.8434 0.6789 0.6789 0.6533
0.6533 0.4873 0.3788 0.3788 0.1270 0.3111 0.3111 0.2448 0.2448 0.2264
0.1826 0.1931 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.95405247
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400204.95543402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.40379824
PAW double counting = 61705.23040358 -60081.09984766
entropy T*S EENTRO = -0.02025390
eigenvalues EBANDS = -2451.54396881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.15347921 eV
energy without entropy = -410.13322531 energy(sigma->0) = -410.14672791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13903
total energy-change (2. order) : 0.6424703E+00 (-0.1621226E-01)
number of electron 674.0000009 magnetization 31.9561628
augmentation part 200.0329722 magnetization 24.1856289
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.304334 electrons x Angstroem
Tr[quadrupol] -14402.399150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002710 eV
added-field ion interaction 19.881765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87473E+00 rms(broyden)= 0.87472E+00
rms(prec ) = 0.11452E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0364
6.5076 4.8869 2.5078 1.4125 1.4125 0.9366 0.9366 0.6745 0.6745 0.6560
0.6560 0.5503 0.3787 0.3787 0.1270 0.3116 0.3116 0.2868 0.2541 0.2419
0.2273 0.1826 0.1931 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.53128124
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400178.54891394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.52702480
PAW double counting = 61730.74756378 -60106.68419986
entropy T*S EENTRO = -0.02799952
eigenvalues EBANDS = -2471.93353636
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.51100895 eV
energy without entropy = -409.48300943 energy(sigma->0) = -409.50167578
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12966
total energy-change (2. order) : 0.1335143E+01 (-0.9608565E-02)
number of electron 674.0000009 magnetization 31.4463787
augmentation part 200.0266918 magnetization 22.0064630
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.375940 electrons x Angstroem
Tr[quadrupol] -14401.075632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004135 eV
added-field ion interaction 18.951401 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86212E+00 rms(broyden)= 0.86211E+00
rms(prec ) = 0.11294E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9970
6.5543 4.8816 2.5083 1.4128 1.4128 0.9364 0.9364 0.6745 0.6745 0.6567
0.6567 0.5499 0.3787 0.3787 0.1270 0.3114 0.3114 0.2869 0.2544 0.2418
0.2273 0.1826 0.1931 0.1675 0.0108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.59949171
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400164.35390957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.12182340
PAW double counting = 61753.50826388 -60129.35634849
entropy T*S EENTRO = -0.01639631
eigenvalues EBANDS = -2485.55656142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.17586589 eV
energy without entropy = -408.15946958 energy(sigma->0) = -408.17040046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10193
total energy-change (2. order) :-0.4390753E+00 (-0.4714548E-03)
number of electron 674.0000009 magnetization 24.9589593
augmentation part 200.0269158 magnetization 15.7236596
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.346532 electrons x Angstroem
Tr[quadrupol] -14400.945589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003513 eV
added-field ion interaction 14.367157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88440E+00 rms(broyden)= 0.88440E+00
rms(prec ) = 0.11629E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9335
5.5546 2.4505 2.4505 2.4774 1.4115 1.4115 0.9925 0.9925 0.6757 0.6757
0.6338 0.6338 0.5585 0.3785 0.3785 0.3440 0.3440 0.1270 0.3010 0.2514
0.2428 0.2274 0.1826 0.2137 0.1931 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.01586885
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400166.49412060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.69788071
PAW double counting = 61747.96053234 -60123.79578231
entropy T*S EENTRO = -0.01988047
eigenvalues EBANDS = -2478.85721065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.61494122 eV
energy without entropy = -408.59506075 energy(sigma->0) = -408.60831440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15769
total energy-change (2. order) :-0.1568287E+01 (-0.3124976E-01)
number of electron 674.0000009 magnetization 21.1758361
augmentation part 199.9638724 magnetization 15.1063389
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.116602 electrons x Angstroem
Tr[quadrupol] -14403.757896
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000398 eV
added-field ion interaction 4.486414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94580E+00 rms(broyden)= 0.94579E+00
rms(prec ) = 0.12310E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9752
5.7401 3.2476 3.2476 2.4867 1.4117 1.4117 1.0142 1.0142 0.6754 0.6754
0.6389 0.6389 0.5158 0.3784 0.3784 0.3805 0.3805 0.1270 0.3026 0.2599
0.2267 0.2385 0.2385 0.1826 0.1930 0.1670 0.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.13824144
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400208.36098483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.03954856
PAW double counting = 61664.60771556 -60040.22619632
entropy T*S EENTRO = -0.01746235
eigenvalues EBANDS = -2427.24186149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.18322853 eV
energy without entropy = -410.16576618 energy(sigma->0) = -410.17740775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14116
total energy-change (2. order) :-0.1983216E+00 (-0.6703241E-02)
number of electron 674.0000009 magnetization 3.9808721
augmentation part 199.9158325 magnetization -0.7001645
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.015659 electrons x Angstroem
Tr[quadrupol] -14405.445925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.555769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84318E+00 rms(broyden)= 0.84318E+00
rms(prec ) = 0.10937E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1276
7.7588 4.6356 4.6356 2.3909 1.4032 1.4032 1.0070 1.0070 0.6755 0.6755
0.6836 0.6836 0.4671 0.4518 0.4518 0.3783 0.3783 0.1270 0.3121 0.3121
0.2855 0.2456 0.2456 0.2272 0.1826 0.1932 0.1676 0.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.20798678
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400233.60814242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.66218388
PAW double counting = 61622.89281278 -59998.28567615
entropy T*S EENTRO = -0.00700165
eigenvalues EBANDS = -2398.12148421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.38155010 eV
energy without entropy = -410.37454845 energy(sigma->0) = -410.37921621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17490
total energy-change (2. order) :-0.1058699E+01 (-0.1032734E+00)
number of electron 674.0000009 magnetization 2.9335474
augmentation part 199.8493068 magnetization 2.4927379
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.388111 electrons x Angstroem
Tr[quadrupol] -14412.404462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004407 eV
added-field ion interaction -11.459125 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67461E+00 rms(broyden)= 0.67458E+00
rms(prec ) = 0.77973E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1321
10.4861 3.7461 3.7461 2.2569 1.4728 1.4728 0.8354 0.8354 0.6736 0.6736
0.7339 0.6276 0.6276 0.5321 0.5321 0.3784 0.3784 0.3510 0.3510 0.1270
0.2988 0.2566 0.2431 0.2431 0.2269 0.1931 0.1676 0.1826 0.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.18869413
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400327.41968004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.50564787
PAW double counting = 61482.42907207 -59857.49433741
entropy T*S EENTRO = 0.00562608
eigenvalues EBANDS = -2292.53304262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.44024901 eV
energy without entropy = -411.44587510 energy(sigma->0) = -411.44212437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15806
total energy-change (2. order) :-0.1945927E+01 (-0.2488902E-01)
number of electron 674.0000009 magnetization 9.0343250
augmentation part 199.8575232 magnetization 8.9008673
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.480417 electrons x Angstroem
Tr[quadrupol] -14413.968805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006752 eV
added-field ion interaction -12.751117 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51596E+00 rms(broyden)= 0.51595E+00
rms(prec ) = 0.58923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1198
10.6222 3.3838 3.3838 2.2192 1.5811 1.5811 0.9119 0.9119 0.8948 0.8948
0.6770 0.6770 0.6052 0.6052 0.5501 0.5501 0.3785 0.3785 0.1270 0.3558
0.3068 0.3068 0.2503 0.2443 0.2443 0.2269 0.1932 0.1675 0.1826 0.1818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.89435626
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400346.58877399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56102759
PAW double counting = 61495.71769934 -59871.33138777
entropy T*S EENTRO = 0.00537755
eigenvalues EBANDS = -2271.52224623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.38617635 eV
energy without entropy = -413.39155390 energy(sigma->0) = -413.38796887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16169
total energy-change (2. order) :-0.1168577E+01 (-0.2781822E-01)
number of electron 674.0000009 magnetization 6.9884329
augmentation part 199.8695531 magnetization 5.6877469
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.420970 electrons x Angstroem
Tr[quadrupol] -14412.954557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005184 eV
added-field ion interaction -9.917273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41669E+00 rms(broyden)= 0.41668E+00
rms(prec ) = 0.46755E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1773
12.6192 3.5131 3.5131 2.1425 1.6408 1.6408 0.9796 0.9796 0.9984 0.9984
0.6762 0.6762 0.5961 0.5961 0.5315 0.5315 0.3784 0.3784 0.3858 0.1270
0.3253 0.3207 0.2750 0.2440 0.2440 0.2264 0.2337 0.1932 0.1675 0.1826
0.1813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.72976815
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400329.79144028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.40858013
PAW double counting = 61561.62972761 -59937.77853059
entropy T*S EENTRO = 0.01132416
eigenvalues EBANDS = -2290.64195303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.55475297 eV
energy without entropy = -414.56607712 energy(sigma->0) = -414.55852769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15338
total energy-change (2. order) :-0.1009356E+01 (-0.1330732E-01)
number of electron 674.0000009 magnetization 2.0794924
augmentation part 199.8912136 magnetization 1.1227090
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.506969 electrons x Angstroem
Tr[quadrupol] -14414.598939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007519 eV
added-field ion interaction -10.430632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35060E+00 rms(broyden)= 0.35059E+00
rms(prec ) = 0.37643E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2462
15.6779 3.3661 3.3661 1.9813 1.7362 1.7362 1.0905 1.0905 0.9938 0.9938
0.6757 0.6757 0.5865 0.5865 0.5331 0.5331 0.5423 0.3784 0.3784 0.1270
0.3405 0.3261 0.2931 0.2486 0.2433 0.2433 0.2269 0.1932 0.1675 0.1826
0.1852 0.1786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.21407409
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400344.45207287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.34710471
PAW double counting = 61568.39542647 -59945.00848240
entropy T*S EENTRO = 0.00816836
eigenvalues EBANDS = -2274.94609797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56410871 eV
energy without entropy = -415.57227707 energy(sigma->0) = -415.56683150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14984
total energy-change (2. order) :-0.4478104E+00 (-0.1092979E-01)
number of electron 674.0000009 magnetization 2.1882840
augmentation part 199.8691233 magnetization 2.0305120
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.628834 electrons x Angstroem
Tr[quadrupol] -14416.912473
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011568 eV
added-field ion interaction -12.937954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32479E+00 rms(broyden)= 0.32463E+00
rms(prec ) = 0.37331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2494
16.5254 3.3224 3.3224 2.0028 1.7943 1.7943 1.1064 1.1064 1.0043 1.0043
0.6754 0.6754 0.6428 0.6104 0.6104 0.5095 0.5095 0.3784 0.3784 0.3489
0.3489 0.1270 0.2939 0.2939 0.2449 0.2449 0.2267 0.2362 0.1932 0.1826
0.1809 0.1674 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.70270260
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400364.29766625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.78036298
PAW double counting = 61554.90204169 -59931.98281341
entropy T*S EENTRO = 0.00535912
eigenvalues EBANDS = -2251.99967672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01191908 eV
energy without entropy = -416.01727821 energy(sigma->0) = -416.01370546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12511
total energy-change (2. order) :-0.2744021E+00 (-0.3151064E-02)
number of electron 674.0000009 magnetization 1.9188272
augmentation part 200.0172681 magnetization 1.8635421
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.572105 electrons x Angstroem
Tr[quadrupol] -14415.548503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009575 eV
added-field ion interaction -32.254145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29128E+00 rms(broyden)= 0.29115E+00
rms(prec ) = 0.35339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
18.1296 3.2960 3.2960 2.1148 2.1148 1.5680 1.2543 1.2543 0.9770 0.9770
0.6765 0.6765 0.7042 0.7042 0.6163 0.5214 0.5214 0.4719 0.3785 0.3785
0.1270 0.3418 0.3313 0.3075 0.2768 0.2439 0.2433 0.2433 0.2269 0.1932
0.1826 0.1816 0.1675 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.38850473
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400343.90008135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43702667
PAW double counting = 61552.78271698 -59929.99255726
entropy T*S EENTRO = 0.00453127
eigenvalues EBANDS = -2252.88423308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28632114 eV
energy without entropy = -416.29085241 energy(sigma->0) = -416.28783157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12817
total energy-change (2. order) :-0.2145403E+00 (-0.3924276E-02)
number of electron 674.0000009 magnetization 1.9126926
augmentation part 200.0413571 magnetization 1.9214757
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.563713 electrons x Angstroem
Tr[quadrupol] -14415.276091
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009296 eV
added-field ion interaction -40.190533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27222E+00 rms(broyden)= 0.27221E+00
rms(prec ) = 0.35566E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2908
18.3996 3.3954 3.3954 2.2065 2.2065 1.4456 1.3658 1.3658 0.9841 0.9841
0.6774 0.6774 0.7298 0.7298 0.5553 0.5553 0.6048 0.3784 0.3784 0.4508
0.4508 0.1270 0.3414 0.3414 0.2920 0.2920 0.2269 0.2444 0.2444 0.2399
0.1932 0.1826 0.1814 0.1674 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.45239576
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400338.09209399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.12218034
PAW double counting = 61589.12807232 -59966.77723194
entropy T*S EENTRO = 0.00365112
eigenvalues EBANDS = -2250.21560592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50086142 eV
energy without entropy = -416.50451254 energy(sigma->0) = -416.50207846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11645
total energy-change (2. order) :-0.8500186E-01 (-0.1588179E-02)
number of electron 674.0000009 magnetization 1.6149984
augmentation part 200.0442478 magnetization 1.6102391
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.567210 electrons x Angstroem
Tr[quadrupol] -14414.902166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009412 eV
added-field ion interaction -43.824559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23522E+00 rms(broyden)= 0.23522E+00
rms(prec ) = 0.30422E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3073
19.2270 3.3993 3.3993 2.2545 2.2545 1.5470 1.5470 1.4291 0.9993 0.9993
0.7937 0.7937 0.6764 0.6764 0.6436 0.5454 0.5454 0.5388 0.5388 0.3784
0.3784 0.3477 0.3477 0.1270 0.3000 0.3000 0.2479 0.2426 0.2426 0.2269
0.2253 0.1932 0.1826 0.1814 0.1675 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.81825464
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400330.20160792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.95310602
PAW double counting = 61611.28989614 -59989.12406816
entropy T*S EENTRO = 0.00220403
eigenvalues EBANDS = -2254.20141893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58586329 eV
energy without entropy = -416.58806732 energy(sigma->0) = -416.58659796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11709
total energy-change (2. order) :-0.9525304E-01 (-0.1552982E-02)
number of electron 674.0000009 magnetization 1.3427618
augmentation part 200.0681083 magnetization 1.3513313
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.563853 electrons x Angstroem
Tr[quadrupol] -14414.267354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009301 eV
added-field ion interaction -43.565145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19016E+00 rms(broyden)= 0.19015E+00
rms(prec ) = 0.23082E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2990
19.9149 3.3195 3.3195 2.2563 2.2563 1.6044 1.6044 1.4461 0.9970 0.9970
0.8108 0.8108 0.6760 0.6760 0.6273 0.5860 0.5860 0.5200 0.5200 0.3784
0.3784 0.3806 0.1270 0.3294 0.3294 0.2968 0.2732 0.2442 0.2442 0.2270
0.2374 0.1932 0.1970 0.1826 0.1813 0.1675 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.07777964
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400308.96011700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73546258
PAW double counting = 61618.13850879 -59996.02382355
entropy T*S EENTRO = 0.00294921
eigenvalues EBANDS = -2275.52964690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68111633 eV
energy without entropy = -416.68406554 energy(sigma->0) = -416.68209940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10649
total energy-change (2. order) :-0.1349241E+00 (-0.5208776E-03)
number of electron 674.0000009 magnetization 1.0209436
augmentation part 200.0866056 magnetization 1.0652253
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.549994 electrons x Angstroem
Tr[quadrupol] -14413.954751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008850 eV
added-field ion interaction -42.494411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16357E+00 rms(broyden)= 0.16357E+00
rms(prec ) = 0.19976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3049
20.8066 3.1978 3.1978 2.3520 2.3520 1.5921 1.5921 1.4059 0.9917 0.9917
0.9140 0.9140 0.6760 0.6760 0.6937 0.6937 0.5284 0.5284 0.5224 0.5224
0.3784 0.3784 0.3477 0.3477 0.1270 0.3022 0.2914 0.2269 0.2474 0.2474
0.2436 0.2372 0.1932 0.1826 0.1814 0.1675 0.1712 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.14896488
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400297.23331840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54234103
PAW double counting = 61617.52307144 -59995.41862616
entropy T*S EENTRO = 0.00218075
eigenvalues EBANDS = -2288.25842488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81604044 eV
energy without entropy = -416.81822119 energy(sigma->0) = -416.81676736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10614
total energy-change (2. order) :-0.8604540E-01 (-0.4988366E-03)
number of electron 674.0000009 magnetization 1.0206345
augmentation part 200.1114693 magnetization 1.1024218
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.520446 electrons x Angstroem
Tr[quadrupol] -14413.520028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007924 eV
added-field ion interaction -40.211436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14403E+00 rms(broyden)= 0.14403E+00
rms(prec ) = 0.17826E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3053
21.1552 3.1538 3.1538 2.5238 2.5238 1.5470 1.5470 1.3593 1.0915 1.0915
1.0011 1.0011 0.6765 0.6765 0.7207 0.7207 0.5405 0.5405 0.5245 0.5245
0.3784 0.3784 0.4058 0.1270 0.3525 0.3394 0.3048 0.2984 0.2491 0.2431
0.2431 0.2268 0.2293 0.1932 0.1826 0.1814 0.1675 0.1675 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.43286527
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400282.05675252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38203920
PAW double counting = 61620.83707348 -59998.79522532
entropy T*S EENTRO = 0.00249668
eigenvalues EBANDS = -2305.58235353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90208584 eV
energy without entropy = -416.90458252 energy(sigma->0) = -416.90291807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10882
total energy-change (2. order) :-0.6608486E-01 (-0.4923891E-03)
number of electron 674.0000009 magnetization 1.5849111
augmentation part 200.1309921 magnetization 1.6313055
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.502362 electrons x Angstroem
Tr[quadrupol] -14413.502911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007383 eV
added-field ion interaction -25.324434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10060E+00 rms(broyden)= 0.10060E+00
rms(prec ) = 0.11612E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2944
20.9464 3.1563 3.1563 2.5505 2.5505 1.6552 1.6552 1.4037 1.1875 1.1875
1.0252 1.0252 0.6766 0.6766 0.7400 0.7400 0.5464 0.5464 0.5482 0.5482
0.5420 0.3784 0.3784 0.3492 0.3492 0.1270 0.3106 0.2978 0.2753 0.2442
0.2442 0.2408 0.2269 0.2319 0.1932 0.1826 0.1814 0.1675 0.1675 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.32040877
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400263.57282775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23016688
PAW double counting = 61628.85204038 -60006.89098404
entropy T*S EENTRO = 0.00198281
eigenvalues EBANDS = -2338.78672865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96817070 eV
energy without entropy = -416.97015351 energy(sigma->0) = -416.96883164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11079
total energy-change (2. order) :-0.1703121E+00 (-0.5028999E-03)
number of electron 674.0000009 magnetization 1.9090680
augmentation part 200.1446132 magnetization 1.8093529
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.438951 electrons x Angstroem
Tr[quadrupol] -14412.367952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005637 eV
added-field ion interaction -26.056835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81230E-01 rms(broyden)= 0.81228E-01
rms(prec ) = 0.91825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2918
21.0432 3.1341 3.1341 2.4846 2.4846 1.9291 1.9291 1.4052 1.2632 1.2632
1.0268 1.0268 0.6765 0.6765 0.7872 0.7872 0.5369 0.5369 0.5741 0.5741
0.5561 0.3784 0.3784 0.4371 0.3467 0.3467 0.1270 0.3038 0.2940 0.2782
0.2448 0.2432 0.2432 0.2268 0.2293 0.1932 0.1826 0.1814 0.1675 0.1675
0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.58975309
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400241.62435653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98627436
PAW double counting = 61638.04947307 -60016.14358224
entropy T*S EENTRO = 0.00187471
eigenvalues EBANDS = -2359.87569018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13848282 eV
energy without entropy = -417.14035753 energy(sigma->0) = -417.13910772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11367
total energy-change (2. order) :-0.9908404E-01 (-0.5316109E-03)
number of electron 674.0000009 magnetization 1.4307982
augmentation part 200.1617266 magnetization 1.2251413
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.372907 electrons x Angstroem
Tr[quadrupol] -14411.189396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004068 eV
added-field ion interaction -23.248997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68051E-01 rms(broyden)= 0.68049E-01
rms(prec ) = 0.72210E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3082
21.4632 3.1143 3.1143 2.5260 2.5260 2.2720 2.2720 1.4157 1.3431 1.3431
1.0216 1.0216 0.8364 0.8364 0.6764 0.6764 0.6523 0.6523 0.5346 0.5346
0.5352 0.5352 0.3784 0.3784 0.3513 0.3513 0.3511 0.1270 0.3066 0.2979
0.2586 0.2443 0.2443 0.2398 0.2268 0.2309 0.1932 0.1826 0.1814 0.1675
0.1675 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.39916066
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400214.54138215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79092594
PAW double counting = 61644.21893096 -60022.36473574
entropy T*S EENTRO = 0.00171100
eigenvalues EBANDS = -2389.61994843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23756686 eV
energy without entropy = -417.23927786 energy(sigma->0) = -417.23813719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11808
total energy-change (2. order) :-0.1238720E+00 (-0.6765817E-03)
number of electron 674.0000009 magnetization 0.9950839
augmentation part 200.1867723 magnetization 0.8412904
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.309811 electrons x Angstroem
Tr[quadrupol] -14410.237666
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002808 eV
added-field ion interaction -13.769106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47004E-01 rms(broyden)= 0.47002E-01
rms(prec ) = 0.49154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3402
21.8187 3.9174 3.1264 3.1264 2.6427 2.6427 1.7436 1.7436 1.3480 1.3480
1.0167 1.0167 0.6764 0.6764 0.8102 0.8102 0.7660 0.7660 0.5386 0.5386
0.5570 0.5570 0.4589 0.3784 0.3784 0.3535 0.3535 0.1270 0.3035 0.2997
0.2914 0.2533 0.2449 0.2449 0.2388 0.2268 0.2298 0.1932 0.1826 0.1814
0.1675 0.1675 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.88031182
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400183.11578692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54938617
PAW double counting = 61647.30535116 -60025.52050435
entropy T*S EENTRO = 0.00152525
eigenvalues EBANDS = -2430.33949285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36143881 eV
energy without entropy = -417.36296407 energy(sigma->0) = -417.36194723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12087
total energy-change (2. order) :-0.2057905E-01 (-0.7930616E-03)
number of electron 674.0000009 magnetization 1.0955265
augmentation part 200.2127611 magnetization 0.9847072
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.220321 electrons x Angstroem
Tr[quadrupol] -14408.799666
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001420 eV
added-field ion interaction -7.819777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38535E-01 rms(broyden)= 0.38530E-01
rms(prec ) = 0.41811E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3413
21.7477 4.6549 3.1278 3.1278 2.7047 2.7047 1.7819 1.7819 1.3527 1.3527
1.0138 1.0138 0.9284 0.7969 0.7969 0.6764 0.6764 0.6314 0.6314 0.5406
0.5406 0.5467 0.5467 0.3784 0.3784 0.3632 0.3632 0.3518 0.1270 0.3114
0.2914 0.2882 0.2454 0.2454 0.2458 0.2390 0.2268 0.2297 0.1932 0.1826
0.1814 0.1675 0.1675 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.83102861
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400147.16757353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42634057
PAW double counting = 61654.14282685 -60032.42678009
entropy T*S EENTRO = 0.00083517
eigenvalues EBANDS = -2472.06646635
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38201787 eV
energy without entropy = -417.38285304 energy(sigma->0) = -417.38229626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11362
total energy-change (2. order) :-0.1080267E-01 (-0.4293182E-03)
number of electron 674.0000009 magnetization 0.4534005
augmentation part 200.2189257 magnetization 0.3006588
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.161906 electrons x Angstroem
Tr[quadrupol] -14407.834940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000767 eV
added-field ion interaction -4.780339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42154E-01 rms(broyden)= 0.42152E-01
rms(prec ) = 0.44249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3502
22.1058 3.7890 3.0402 3.0402 2.5674 2.5674 1.5879 1.5879 0.9606 0.9606
0.8867 0.8867 0.8321 0.7620 0.5271 0.5271 0.5685 0.5685 0.5712 0.5407
0.4314 0.4314 0.1237 0.3547 0.3305 0.3305 0.3090 0.2917 0.1640 0.1675
0.1784 0.1784 0.1822 0.1938 0.2765 0.2455 0.2455 0.2281 0.2307 0.2371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.87111949
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400126.08445284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38502716
PAW double counting = 61663.51707383 -60041.83542488
entropy T*S EENTRO = 0.00125367
eigenvalues EBANDS = -2496.12518785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39282053 eV
energy without entropy = -417.39407420 energy(sigma->0) = -417.39323842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11946
total energy-change (2. order) :-0.1227359E+00 (-0.7653291E-03)
number of electron 674.0000009 magnetization 0.2117338
augmentation part 200.2081628 magnetization 0.2012218
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.197143 electrons x Angstroem
Tr[quadrupol] -14408.179525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001137 eV
added-field ion interaction -6.408925 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28743E-01 rms(broyden)= 0.28741E-01
rms(prec ) = 0.34184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3644
22.0880 4.8718 3.0379 3.0379 2.7085 2.4004 1.6720 1.6720 0.9594 0.9594
1.0931 0.8901 0.8901 0.7434 0.5292 0.5292 0.6009 0.6009 0.5624 0.5624
0.4417 0.4417 0.3992 0.1286 0.3519 0.3260 0.3260 0.2966 0.2926 0.1640
0.1675 0.1794 0.1794 0.1823 0.1937 0.2747 0.2445 0.2445 0.2277 0.2304
0.2371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.24216345
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400135.59708846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30890361
PAW double counting = 61656.60112600 -60034.86231026
entropy T*S EENTRO = 0.00122559
eigenvalues EBANDS = -2485.08734721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51555639 eV
energy without entropy = -417.51678198 energy(sigma->0) = -417.51596492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11352
total energy-change (2. order) :-0.6493915E-01 (-0.4476745E-03)
number of electron 674.0000009 magnetization 0.0630374
augmentation part 200.2051391 magnetization 0.0797025
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.171783 electrons x Angstroem
Tr[quadrupol] -14407.524410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000863 eV
added-field ion interaction -5.584503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21802E-01 rms(broyden)= 0.21801E-01
rms(prec ) = 0.26716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3919
22.1257 6.4490 3.0370 3.0370 2.8910 1.7808 1.7808 1.7079 1.7079 0.9641
0.9641 0.8866 0.8866 0.8028 0.5308 0.5308 0.7022 0.5469 0.5469 0.5815
0.5268 0.4290 0.4290 0.3772 0.1321 0.3353 0.3353 0.3173 0.3001 0.2912
0.1640 0.1675 0.1798 0.1798 0.1823 0.1936 0.2725 0.2446 0.2446 0.2277
0.2301 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.06685878
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400123.59338256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23564620
PAW double counting = 61660.44042429 -60038.69675744
entropy T*S EENTRO = 0.00119394
eigenvalues EBANDS = -2497.91224965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58049554 eV
energy without entropy = -417.58168948 energy(sigma->0) = -417.58089352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11351
total energy-change (2. order) :-0.5537043E-01 (-0.2910391E-03)
number of electron 674.0000009 magnetization -0.0428586
augmentation part 200.2003112 magnetization -0.0159713
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.159754 electrons x Angstroem
Tr[quadrupol] -14406.731120
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000747 eV
added-field ion interaction -11.866491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19688E-01 rms(broyden)= 0.19687E-01
rms(prec ) = 0.24215E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4048
22.2484 7.3829 3.0373 3.0373 2.9143 1.9485 1.9485 1.6969 1.6969 0.9634
0.9634 0.8891 0.8891 0.8329 0.7773 0.5291 0.5291 0.5428 0.5428 0.5758
0.5758 0.4385 0.4385 0.4258 0.1376 0.3547 0.3364 0.3227 0.3227 0.2907
0.2898 0.1640 0.1675 0.1817 0.1817 0.1825 0.1934 0.2710 0.2449 0.2449
0.2380 0.2294 0.2283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.78498733
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400116.47054810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18169740
PAW double counting = 61662.79857568 -60041.04512890
entropy T*S EENTRO = 0.00114997
eigenvalues EBANDS = -2498.76437025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63586597 eV
energy without entropy = -417.63701594 energy(sigma->0) = -417.63624929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11001
total energy-change (2. order) :-0.3538434E-01 (-0.1225528E-03)
number of electron 674.0000009 magnetization -0.1538852
augmentation part 200.1989959 magnetization -0.1144602
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.162842 electrons x Angstroem
Tr[quadrupol] -14406.744018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000776 eV
added-field ion interaction -8.694848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15645E-01 rms(broyden)= 0.15644E-01
rms(prec ) = 0.18066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4133
22.3837 8.0648 3.0293 3.0293 2.8705 2.0405 2.0405 1.7030 1.7030 0.9624
0.9624 1.0744 0.9082 0.9082 0.8197 0.5343 0.5343 0.5885 0.5885 0.5688
0.5688 0.5147 0.4316 0.4316 0.3816 0.1380 0.3477 0.3280 0.3280 0.3040
0.1640 0.1675 0.1819 0.1819 0.1823 0.1934 0.2880 0.2838 0.2702 0.2450
0.2450 0.2380 0.2277 0.2300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.95660121
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400113.66169458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14587605
PAW double counting = 61662.76841463 -60041.01051103
entropy T*S EENTRO = 0.00115693
eigenvalues EBANDS = -2504.74886442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67125031 eV
energy without entropy = -417.67240724 energy(sigma->0) = -417.67163595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.3785529E-01 (-0.7564935E-04)
number of electron 674.0000009 magnetization -0.2132110
augmentation part 200.2003365 magnetization -0.1570677
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.178266 electrons x Angstroem
Tr[quadrupol] -14406.788345
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000930 eV
added-field ion interaction -7.922772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14112E-01 rms(broyden)= 0.14111E-01
rms(prec ) = 0.14756E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2885
17.4748 5.4866 3.0804 3.0804 2.4338 2.4338 2.0433 1.2414 1.1452 1.1452
0.8753 0.8753 0.8596 0.7232 0.6817 0.6817 0.4937 0.4937 0.5659 0.5659
0.4840 0.0792 0.3828 0.3756 0.3339 0.3173 0.1639 0.1671 0.1787 0.1787
0.1922 0.2115 0.2993 0.2875 0.2808 0.2666 0.2294 0.2466 0.2421 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.72852408
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400113.11559094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10202332
PAW double counting = 61660.18131488 -60038.42162707
entropy T*S EENTRO = 0.00111788
eigenvalues EBANDS = -2506.06263864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70910560 eV
energy without entropy = -417.71022348 energy(sigma->0) = -417.70947823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10516
total energy-change (2. order) :-0.2160067E-01 (-0.2678756E-04)
number of electron 674.0000009 magnetization -0.0496705
augmentation part 200.2016312 magnetization 0.0146974
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.189499 electrons x Angstroem
Tr[quadrupol] -14406.884918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001051 eV
added-field ion interaction -7.291227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14442E-01 rms(broyden)= 0.14442E-01
rms(prec ) = 0.15428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2779
17.2772 5.7595 3.1428 3.1428 2.4393 2.4393 2.0541 1.3501 1.1274 1.1274
0.8818 0.8818 0.8888 0.7761 0.6912 0.6591 0.6420 0.5893 0.5040 0.5040
0.4905 0.0787 0.3885 0.3885 0.3628 0.3328 0.1639 0.1672 0.1779 0.1779
0.1922 0.2104 0.2978 0.2978 0.2868 0.2809 0.2296 0.2420 0.2420 0.2473
0.2601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.35994746
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400114.33191211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08315360
PAW double counting = 61658.00608833 -60036.24162429
entropy T*S EENTRO = 0.00116704
eigenvalues EBANDS = -2505.48529720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73070627 eV
energy without entropy = -417.73187331 energy(sigma->0) = -417.73109528
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11358
total energy-change (2. order) :-0.3412942E-01 (-0.4001857E-04)
number of electron 674.0000009 magnetization 0.0211424
augmentation part 200.1992650 magnetization 0.0445781
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.190554 electrons x Angstroem
Tr[quadrupol] -14406.791458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001062 eV
added-field ion interaction -7.331800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82348E-02 rms(broyden)= 0.82345E-02
rms(prec ) = 0.10730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3052
17.5590 6.5062 3.1511 3.1511 2.3900 2.3900 2.3883 1.8045 1.1469 1.1469
0.8647 0.8647 0.8735 0.8735 0.7688 0.6885 0.6885 0.5544 0.5544 0.5317
0.4625 0.4625 0.0770 0.4283 0.3781 0.3446 0.1639 0.1672 0.1724 0.1799
0.1920 0.2099 0.3184 0.2988 0.2988 0.2857 0.2739 0.2296 0.2510 0.2418
0.2418 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.31936279
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400113.45614746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.05519094
PAW double counting = 61659.31942325 -60037.55228088
entropy T*S EENTRO = 0.00106760
eigenvalues EBANDS = -2506.32922284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76483569 eV
energy without entropy = -417.76590329 energy(sigma->0) = -417.76519156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11098
total energy-change (2. order) :-0.3869421E-01 (-0.2589305E-04)
number of electron 674.0000009 magnetization 0.0447489
augmentation part 200.1986912 magnetization 0.0460250
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.195901 electrons x Angstroem
Tr[quadrupol] -14406.764242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001123 eV
added-field ion interaction -7.537529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60699E-02 rms(broyden)= 0.60695E-02
rms(prec ) = 0.76217E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3323
17.5711 8.0871 3.1691 3.1691 2.4891 2.4738 2.4738 1.8205 1.1852 1.1852
0.8963 0.8963 0.8612 0.8612 0.8339 0.7044 0.6369 0.6369 0.5929 0.5194
0.4518 0.4518 0.0683 0.4181 0.3991 0.3558 0.1639 0.1673 0.1703 0.1804
0.3306 0.1917 0.2076 0.3187 0.3014 0.2930 0.2747 0.2747 0.2296 0.2416
0.2416 0.2456 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.11357369
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400113.56137315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.02155217
PAW double counting = 61658.60013661 -60036.82801086
entropy T*S EENTRO = 0.00107651
eigenvalues EBANDS = -2506.02825578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80352990 eV
energy without entropy = -417.80460641 energy(sigma->0) = -417.80388874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9562
total energy-change (2. order) :-0.1209548E-01 (-0.1285368E-04)
number of electron 674.0000009 magnetization 0.0448514
augmentation part 200.1985187 magnetization 0.0378155
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.199395 electrons x Angstroem
Tr[quadrupol] -14406.753201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001163 eV
added-field ion interaction -7.671984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36452E-02 rms(broyden)= 0.36448E-02
rms(prec ) = 0.40628E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3390
17.5589 9.0165 3.1558 3.1558 2.5488 2.5024 2.5024 1.8151 1.1721 1.1721
0.9345 0.9345 1.0237 0.7725 0.7725 0.7375 0.6017 0.6017 0.6281 0.5959
0.5114 0.4631 0.4631 0.0604 0.4278 0.3876 0.3478 0.1639 0.1672 0.1700
0.1808 0.1917 0.2065 0.3195 0.3134 0.3005 0.2936 0.2711 0.2711 0.2295
0.2415 0.2415 0.2477 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.97907827
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400113.65584751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.01037650
PAW double counting = 61657.98503979 -60036.20786353
entropy T*S EENTRO = 0.00111265
eigenvalues EBANDS = -2505.80529246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81562538 eV
energy without entropy = -417.81673803 energy(sigma->0) = -417.81599627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8174
total energy-change (2. order) :-0.1947347E-02 (-0.4040400E-05)
number of electron 674.0000009 magnetization 0.0257241
augmentation part 200.1987029 magnetization 0.0180716
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.202416 electrons x Angstroem
Tr[quadrupol] -14406.780070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001199 eV
added-field ion interaction -7.788208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32875E-02 rms(broyden)= 0.32873E-02
rms(prec ) = 0.36218E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2572
13.7861 8.7445 2.7041 2.7041 2.5193 2.5193 1.6761 1.6761 1.2816 0.8275
0.8275 0.9567 0.7924 0.7924 0.7109 0.7109 0.0526 0.4868 0.4868 0.5353
0.4827 0.3875 0.3875 0.3852 0.1639 0.1669 0.1695 0.1815 0.1933 0.3252
0.3139 0.2994 0.2953 0.2747 0.2681 0.2293 0.2393 0.2441 0.2441 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.86281908
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400114.25288262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.00838056
PAW double counting = 61657.76480650 -60035.98718696
entropy T*S EENTRO = 0.00111490
eigenvalues EBANDS = -2505.09239509
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81757273 eV
energy without entropy = -417.81868763 energy(sigma->0) = -417.81794436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7378
total energy-change (2. order) :-0.9354986E-03 (-0.2521123E-05)
number of electron 674.0000009 magnetization 0.0299955
augmentation part 200.1989282 magnetization 0.0258949
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.207659 electrons x Angstroem
Tr[quadrupol] -14406.871916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001262 eV
added-field ion interaction -7.370375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21146E-02 rms(broyden)= 0.21142E-02
rms(prec ) = 0.24536E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2636
13.7712 9.1332 2.7509 2.7509 2.6404 2.6404 1.9086 1.5509 0.8559 0.8559
1.1232 1.1232 0.8372 0.8091 0.8091 0.7132 0.0535 0.5755 0.4697 0.4697
0.5195 0.4914 0.4160 0.3854 0.3501 0.1640 0.1670 0.1695 0.1815 0.1932
0.3196 0.3019 0.2953 0.2749 0.2680 0.2680 0.2293 0.2364 0.2446 0.2446
0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.28058847
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400115.48405009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.00706841
PAW double counting = 61657.42096988 -60035.64543924
entropy T*S EENTRO = 0.00112196
eigenvalues EBANDS = -2504.27653852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81850823 eV
energy without entropy = -417.81963019 energy(sigma->0) = -417.81888222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7108
total energy-change (2. order) :-0.9117851E-03 (-0.1688752E-05)
number of electron 674.0000009 magnetization 0.0026676
augmentation part 200.1983971 magnetization -0.0031529
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.211095 electrons x Angstroem
Tr[quadrupol] -14406.910395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001304 eV
added-field ion interaction -7.492329 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17522E-02 rms(broyden)= 0.17518E-02
rms(prec ) = 0.19495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2798
14.1341 9.3088 2.7464 2.7464 3.0909 2.5117 1.9567 1.5718 1.2048 1.2048
0.8695 0.8695 1.0868 0.8055 0.8055 0.6613 0.6613 0.6099 0.0561 0.4690
0.4690 0.5126 0.4594 0.4155 0.3862 0.3456 0.1641 0.1666 0.1691 0.1815
0.1933 0.3194 0.3017 0.2954 0.2738 0.2683 0.2292 0.2570 0.2370 0.2475
0.2457 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.15859297
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400116.43026405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.00750648
PAW double counting = 61657.57294988 -60035.79898220
entropy T*S EENTRO = 0.00111178
eigenvalues EBANDS = -2503.20810577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81942001 eV
energy without entropy = -417.82053179 energy(sigma->0) = -417.81979060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6901
total energy-change (2. order) :-0.6392974E-03 (-0.1452260E-05)
number of electron 674.0000009 magnetization -0.0104026
augmentation part 200.1984217 magnetization -0.0110066
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.215234 electrons x Angstroem
Tr[quadrupol] -14406.627828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001355 eV
added-field ion interaction -14.060989 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82145E-03 rms(broyden)= 0.82075E-03
rms(prec ) = 0.95442E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
14.4144 9.3580 3.4588 2.7224 2.7224 2.4849 1.9531 1.5715 1.4978 1.2574
1.2574 0.8677 0.8677 0.8092 0.8092 0.6735 0.6735 0.6400 0.0600 0.4682
0.4682 0.5240 0.4777 0.4147 0.3966 0.3748 0.3454 0.1640 0.1667 0.1690
0.1814 0.1927 0.3188 0.3019 0.2954 0.2739 0.2669 0.2290 0.2330 0.2524
0.2449 0.2449 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.58988165
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400117.37532184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.00780861
PAW double counting = 61657.35845796 -60035.58587916
entropy T*S EENTRO = 0.00111548
eigenvalues EBANDS = -2495.69389291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82005931 eV
energy without entropy = -417.82117479 energy(sigma->0) = -417.82043114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6671
total energy-change (2. order) :-0.3364393E-03 (-0.9295946E-06)
number of electron 674.0000009 magnetization -0.0105846
augmentation part 200.1984598 magnetization -0.0085142
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.218365 electrons x Angstroem
Tr[quadrupol] -14406.521166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001395 eV
added-field ion interaction -16.871637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92442E-03 rms(broyden)= 0.92388E-03
rms(prec ) = 0.11315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2902
14.4801 9.3478 3.7691 2.7353 2.7353 2.4586 2.0317 1.7444 1.5859 1.2382
1.2382 0.8696 0.8696 0.9119 0.8014 0.7473 0.6785 0.6785 0.6181 0.4655
0.4655 0.5119 0.0668 0.4431 0.4184 0.3910 0.3447 0.3447 0.1640 0.1666
0.1695 0.1815 0.1928 0.3187 0.3003 0.2962 0.2739 0.2671 0.2287 0.2314
0.2517 0.2463 0.2463 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.77919304
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400118.04949937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.00823677
PAW double counting = 61657.21648455 -60035.44540045
entropy T*S EENTRO = 0.00111890
eigenvalues EBANDS = -2492.20830009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82039575 eV
energy without entropy = -417.82151465 energy(sigma->0) = -417.82076872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5094
total energy-change (2. order) :-0.1714992E-03 (-0.3982530E-06)
number of electron 674.0000009 magnetization -0.0038241
augmentation part 200.1984493 magnetization -0.0017354
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.219807 electrons x Angstroem
Tr[quadrupol] -14406.535841
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001413 eV
added-field ion interaction -16.983013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71223E-03 rms(broyden)= 0.71166E-03
rms(prec ) = 0.80897E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1501
11.8691 5.4000 3.7264 1.8271 1.8271 2.1555 2.1555 1.5141 1.5141 1.1789
1.1789 0.7951 0.7951 0.7944 0.7944 0.7138 0.7138 0.5437 0.5437 0.5949
0.5121 0.0712 0.3941 0.3780 0.3577 0.1638 0.1666 0.1768 0.1820 0.3212
0.3154 0.3012 0.2884 0.2740 0.2666 0.2306 0.2320 0.2528 0.2409 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.66779878
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400118.45816538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.00854144
PAW double counting = 61657.10688650 -60035.33623685
entropy T*S EENTRO = 0.00112310
eigenvalues EBANDS = -2491.68828572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82056725 eV
energy without entropy = -417.82169035 energy(sigma->0) = -417.82094161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4509
total energy-change (2. order) :-0.1168044E-03 (-0.2327404E-06)
number of electron 674.0000009 magnetization -0.0020880
augmentation part 200.1982812 magnetization -0.0013997
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.220584 electrons x Angstroem
Tr[quadrupol] -14406.577835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001423 eV
added-field ion interaction -16.384911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44112E-03 rms(broyden)= 0.44024E-03
rms(prec ) = 0.52258E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1440
11.8793 5.4039 3.9184 1.8410 1.8410 2.2571 2.2571 1.5489 1.5489 1.1356
1.1356 0.7873 0.7873 0.8620 0.8620 0.7053 0.7053 0.5474 0.5474 0.6006
0.5104 0.0662 0.3975 0.3763 0.3664 0.3633 0.1638 0.1668 0.1755 0.1813
0.3217 0.3185 0.2995 0.2877 0.2738 0.2665 0.2526 0.2423 0.2423 0.2303
0.2295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.26589115
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400118.75063825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.00904966
PAW double counting = 61657.11074486 -60035.34007923
entropy T*S EENTRO = 0.00111997
eigenvalues EBANDS = -2491.99454312
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82068405 eV
energy without entropy = -417.82180402 energy(sigma->0) = -417.82105738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4145
total energy-change (2. order) :-0.6496695E-04 (-0.1332539E-06)
number of electron 674.0000009 magnetization 0.0030994
augmentation part 200.1981917 magnetization 0.0033430
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.220892 electrons x Angstroem
Tr[quadrupol] -14406.616068
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001427 eV
added-field ion interaction -15.748736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33314E-03 rms(broyden)= 0.33199E-03
rms(prec ) = 0.38834E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
11.8566 5.4999 4.3349 2.3533 2.3533 1.8771 1.8771 1.5729 1.5729 1.1697
1.0979 1.0979 0.7925 0.7925 0.8101 0.7144 0.7144 0.5449 0.5449 0.5890
0.5890 0.0640 0.5021 0.3940 0.3751 0.3558 0.1638 0.1668 0.1750 0.1813
0.1971 0.3217 0.3183 0.2985 0.2923 0.2298 0.2752 0.2678 0.2630 0.2429
0.2429 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.90206162
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400118.90814924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.00930424
PAW double counting = 61657.10340099 -60035.33250578
entropy T*S EENTRO = 0.00112233
eigenvalues EBANDS = -2492.47375408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82074902 eV
energy without entropy = -417.82187135 energy(sigma->0) = -417.82112313
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5090
total energy-change (2. order) :-0.8468101E-04 (-0.1915290E-06)
number of electron 674.0000009 magnetization 0.0027511
augmentation part 200.1980965 magnetization 0.0019307
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.221493 electrons x Angstroem
Tr[quadrupol] -14406.658230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001435 eV
added-field ion interaction -15.130709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36109E-03 rms(broyden)= 0.36003E-03
rms(prec ) = 0.40323E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1409
11.9116 5.3309 4.5062 2.3805 2.3805 1.8722 1.8722 1.5900 1.5900 1.2885
1.1174 1.1174 0.8121 0.8121 0.7969 0.7260 0.7260 0.6642 0.6180 0.5472
0.5472 0.5093 0.0644 0.3900 0.3900 0.3550 0.3424 0.1637 0.1669 0.1745
0.1774 0.1811 0.3181 0.2987 0.2987 0.2918 0.2237 0.2309 0.2734 0.2666
0.2432 0.2432 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.52008101
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400119.17957116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.00979054
PAW double counting = 61657.09040787 -60035.31906125
entropy T*S EENTRO = 0.00112246
eigenvalues EBANDS = -2492.82137406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82083370 eV
energy without entropy = -417.82195616 energy(sigma->0) = -417.82120785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3041
total energy-change (2. order) :-0.3365667E-04 (-0.5220865E-07)
number of electron 674.0000009 magnetization 0.0017204
augmentation part 200.1981067 magnetization 0.0010043
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.221724 electrons x Angstroem
Tr[quadrupol] -14406.695979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001438 eV
added-field ion interaction -14.484995 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25017E-03 rms(broyden)= 0.24866E-03
rms(prec ) = 0.28308E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1477
11.9143 5.0423 5.0423 1.8581 1.8581 2.4095 2.4095 1.5990 1.5990 1.6000
1.3384 0.8276 0.8276 0.9619 0.8568 0.8568 0.7198 0.7198 0.5485 0.5485
0.6246 0.5641 0.0648 0.4934 0.3968 0.3829 0.3579 0.1637 0.1669 0.1742
0.1742 0.1811 0.2094 0.3233 0.3174 0.2992 0.2917 0.2307 0.2428 0.2428
0.2480 0.2757 0.2666 0.2692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.16579254
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400119.30132235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.00981973
PAW double counting = 61657.03960833 -60035.26804756
entropy T*S EENTRO = 0.00112284
eigenvalues EBANDS = -2493.34561179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82086736 eV
energy without entropy = -417.82199020 energy(sigma->0) = -417.82124164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3476
total energy-change (2. order) :-0.3393372E-04 (-0.7551783E-07)
number of electron 674.0000009 magnetization 0.0011119
augmentation part 200.1980859 magnetization 0.0006571
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.222073 electrons x Angstroem
Tr[quadrupol] -14406.700927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001443 eV
added-field ion interaction -14.507748 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22525E-03 rms(broyden)= 0.22356E-03
rms(prec ) = 0.27273E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2050
11.9584 7.8707 3.8032 2.7420 2.1529 2.1529 1.7748 1.4303 1.3021 1.0175
0.7133 0.7133 0.8042 0.8042 0.7118 0.7118 0.6597 0.6076 0.5466 0.4397
0.4397 0.0817 0.3930 0.3764 0.3700 0.1637 0.1664 0.1884 0.1759 0.2029
0.3126 0.3126 0.3014 0.2270 0.2804 0.2804 0.2670 0.2560 0.2401 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.14303493
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400119.46299969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.00998877
PAW double counting = 61656.97962047 -60035.20767974
entropy T*S EENTRO = 0.00112074
eigenvalues EBANDS = -2493.16175767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82090129 eV
energy without entropy = -417.82202203 energy(sigma->0) = -417.82127487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3009
total energy-change (2. order) :-0.9557181E-05 (-0.3792669E-07)
number of electron 674.0000009 magnetization 0.0011119
augmentation part 200.1980859 magnetization 0.0006571
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.222123 electrons x Angstroem
Tr[quadrupol] -14406.701947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001443 eV
added-field ion interaction -14.511021 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.13976065
Ewald energy TEWEN = 350177.92713759
-Hartree energ DENC = -400119.51240516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.01000336
PAW double counting = 61656.96532825 -60035.19337522
entropy T*S EENTRO = 0.00112190
eigenvalues EBANDS = -2493.10911553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82091085 eV
energy without entropy = -417.82203275 energy(sigma->0) = -417.82128482
--------------------------------------------------------------------------------------------------------
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 -73.7814 2 -73.7749 3 -73.7888 4 -73.7680 5 -73.7872
6 -73.7604 7 -73.7785 8 -73.7840 9 -73.7569 10 -73.7743
11 -73.7704 12 -73.7744 13 -73.7618 14 -73.7621 15 -73.7772
16 -73.7689 17 -74.2923 18 -74.2930 19 -74.3014 20 -74.2887
21 -74.2867 22 -74.2934 23 -74.2918 24 -74.2762 25 -74.2970
26 -74.3033 27 -74.2841 28 -74.2730 29 -74.3052 30 -74.2937
31 -74.2659 32 -74.3021 33 -74.3061 34 -74.2698 35 -74.3144
36 -74.2898 37 -74.2724 38 -74.2869 39 -74.2866 40 -74.2806
41 -74.2917 42 -74.3034 43 -74.3040 44 -74.2851 45 -74.2855
46 -74.2911 47 -74.2919 48 -74.2779 49 -73.9454 50 -73.7404
51 -73.9381 52 -73.7521 53 -73.7813 54 -73.7951 55 -73.7832
56 -73.8011 57 -73.7526 58 -73.7743 59 -73.7860 60 -73.7838
61 -73.8083 62 -73.7682 63 -73.8097 64 -73.7999 65 -40.8648
66 -40.6899 67 -39.9178 68 -40.3066 69 -77.4490 70 -76.8071
71 -76.7184 72 -76.6927 73 -94.9729
E-fermi : -0.1303 XC(G=0): -5.1738 alpha+bet : -5.4053
Fermi energy: -0.1303471461
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4945 1.00000
2 -21.9506 1.00000
3 -21.2396 1.00000
4 -21.0517 1.00000
5 -10.6463 1.00000
6 -9.7149 1.00000
7 -9.6808 1.00000
8 -9.0664 1.00000
9 -8.3609 1.00000
10 -7.8838 1.00000
11 -7.8784 1.00000
12 -7.8750 1.00000
13 -7.8723 1.00000
14 -7.8690 1.00000
15 -7.8643 1.00000
16 -7.2820 1.00000
17 -7.2143 1.00000
18 -7.1925 1.00000
19 -6.9480 1.00000
20 -6.9456 1.00000
21 -6.9425 1.00000
22 -6.8098 1.00000
23 -6.8033 1.00000
24 -6.8019 1.00000
25 -6.8004 1.00000
26 -6.7961 1.00000
27 -6.7913 1.00000
28 -6.7838 1.00000
29 -6.7819 1.00000
30 -6.7808 1.00000
31 -6.7442 1.00000
32 -6.7277 1.00000
33 -6.4848 1.00000
34 -6.3425 1.00000
35 -6.3382 1.00000
36 -6.3320 1.00000
37 -6.0551 1.00000
38 -6.0484 1.00000
39 -6.0439 1.00000
40 -6.0414 1.00000
41 -6.0396 1.00000
42 -6.0357 1.00000
43 -6.0356 1.00000
44 -6.0346 1.00000
45 -6.0295 1.00000
46 -6.0258 1.00000
47 -6.0250 1.00000
48 -6.0233 1.00000
49 -6.0204 1.00000
50 -6.0185 1.00000
51 -6.0168 1.00000
52 -5.9450 1.00000
53 -5.9405 1.00000
54 -5.9389 1.00000
55 -5.8820 1.00000
56 -5.8741 1.00000
57 -5.8692 1.00000
58 -5.8636 1.00000
59 -5.8631 1.00000
60 -5.8583 1.00000
61 -5.7107 1.00000
62 -5.6998 1.00000
63 -5.6869 1.00000
64 -5.6836 1.00000
65 -5.6807 1.00000
66 -5.6768 1.00000
67 -5.5627 1.00000
68 -5.5550 1.00000
69 -5.5498 1.00000
70 -5.5469 1.00000
71 -5.5436 1.00000
72 -5.5408 1.00000
73 -5.4129 1.00000
74 -5.2176 1.00000
75 -5.2049 1.00000
76 -5.2045 1.00000
77 -5.1992 1.00000
78 -5.1984 1.00000
79 -5.1928 1.00000
80 -5.1313 1.00000
81 -5.1094 1.00000
82 -5.1063 1.00000
83 -5.0793 1.00000
84 -5.0415 1.00000
85 -5.0392 1.00000
86 -5.0377 1.00000
87 -5.0321 1.00000
88 -5.0088 1.00000
89 -5.0050 1.00000
90 -5.0049 1.00000
91 -4.9983 1.00000
92 -4.9966 1.00000
93 -4.9915 1.00000
94 -4.9867 1.00000
95 -4.7757 1.00000
96 -4.6293 1.00000
97 -4.5950 1.00000
98 -4.5922 1.00000
99 -4.5902 1.00000
100 -4.5774 1.00000
101 -4.5703 1.00000
102 -4.5489 1.00000
103 -4.5428 1.00000
104 -4.5413 1.00000
105 -4.5382 1.00000
106 -4.5334 1.00000
107 -4.5273 1.00000
108 -4.5247 1.00000
109 -4.5231 1.00000
110 -4.5222 1.00000
111 -4.5143 1.00000
112 -4.5069 1.00000
113 -4.4719 1.00000
114 -4.4086 1.00000
115 -4.3994 1.00000
116 -4.3969 1.00000
117 -4.3891 1.00000
118 -4.3888 1.00000
119 -4.3360 1.00000
120 -4.2576 1.00000
121 -4.1252 1.00000
122 -4.1199 1.00000
123 -4.1134 1.00000
124 -4.1093 1.00000
125 -4.1033 1.00000
126 -4.0982 1.00000
127 -4.0940 1.00000
128 -4.0899 1.00000
129 -4.0504 1.00000
130 -4.0309 1.00000
131 -4.0275 1.00000
132 -4.0173 1.00000
133 -3.9978 1.00000
134 -3.9842 1.00000
135 -3.9607 1.00000
136 -3.9529 1.00000
137 -3.9453 1.00000
138 -3.9409 1.00000
139 -3.9385 1.00000
140 -3.8822 1.00000
141 -3.8272 1.00000
142 -3.8181 1.00000
143 -3.8096 1.00000
144 -3.8072 1.00000
145 -3.8046 1.00000
146 -3.7876 1.00000
147 -3.7834 1.00000
148 -3.7817 1.00000
149 -3.7753 1.00000
150 -3.6712 1.00000
151 -3.6700 1.00000
152 -3.5843 1.00000
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155 -3.5710 1.00000
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158 -3.4770 1.00000
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160 -3.4631 1.00000
161 -3.3416 1.00000
162 -3.3388 1.00000
163 -3.3276 1.00000
164 -3.3229 1.00000
165 -3.3214 1.00000
166 -3.3180 1.00000
167 -3.3059 1.00000
168 -3.2512 1.00000
169 -3.2423 1.00000
170 -3.2226 1.00000
171 -3.2214 1.00000
172 -3.2133 1.00000
173 -3.2069 1.00000
174 -3.2043 1.00000
175 -3.1947 1.00000
176 -3.1670 1.00000
177 -3.1535 1.00000
178 -3.1455 1.00000
179 -3.1343 1.00000
180 -3.1291 1.00000
181 -3.1267 1.00000
182 -3.1244 1.00000
183 -3.1224 1.00000
184 -3.1212 1.00000
185 -3.1191 1.00000
186 -3.1161 1.00000
187 -3.1142 1.00000
188 -3.1094 1.00000
189 -3.1015 1.00000
190 -3.0968 1.00000
191 -3.0932 1.00000
192 -3.0906 1.00000
193 -3.0834 1.00000
194 -3.0784 1.00000
195 -3.0732 1.00000
196 -2.9964 1.00000
197 -2.9933 1.00000
198 -2.9883 1.00000
199 -2.9818 1.00000
200 -2.9793 1.00000
201 -2.9740 1.00000
202 -2.9487 1.00000
203 -2.9358 1.00000
204 -2.9303 1.00000
205 -2.9111 1.00000
206 -2.9024 1.00000
207 -2.8941 1.00000
208 -2.8608 1.00000
209 -2.8288 1.00000
210 -2.8261 1.00000
211 -2.8216 1.00000
212 -2.8079 1.00000
213 -2.8063 1.00000
214 -2.7948 1.00000
215 -2.7887 1.00000
216 -2.7813 1.00000
217 -2.7101 1.00000
218 -2.6640 1.00000
219 -2.4156 1.00000
220 -2.4131 1.00000
221 -2.4097 1.00000
222 -2.4047 1.00000
223 -2.3986 1.00000
224 -2.3961 1.00000
225 -2.3600 1.00000
226 -2.3574 1.00000
227 -2.3528 1.00000
228 -2.3492 1.00000
229 -2.3480 1.00000
230 -2.3396 1.00000
231 -2.2893 1.00000
232 -2.2835 1.00000
233 -2.2787 1.00000
234 -2.2321 1.00000
235 -2.2216 1.00000
236 -2.2097 1.00000
237 -2.1459 1.00000
238 -2.1436 1.00000
239 -2.1398 1.00000
240 -2.1328 1.00000
241 -2.1306 1.00000
242 -2.1176 1.00000
243 -2.0705 1.00000
244 -2.0678 1.00000
245 -2.0629 1.00000
246 -2.0597 1.00000
247 -2.0232 1.00000
248 -1.9605 1.00000
249 -1.7820 1.00000
250 -1.7710 1.00000
251 -1.7685 1.00000
252 -1.7490 1.00000
253 -1.7454 1.00000
254 -1.7412 1.00000
255 -1.7038 1.00000
256 -1.7013 1.00000
257 -1.6993 1.00000
258 -1.6830 1.00000
259 -1.6807 1.00000
260 -1.6776 1.00000
261 -1.6730 1.00000
262 -1.6668 1.00000
263 -1.6464 1.00000
264 -1.6452 1.00000
265 -1.6400 1.00000
266 -1.6385 1.00000
267 -1.6316 1.00000
268 -1.6257 1.00000
269 -1.4824 1.00000
270 -1.4713 1.00000
271 -1.4700 1.00000
272 -1.4542 1.00000
273 -1.4499 1.00000
274 -1.4453 1.00000
275 -1.4226 1.00000
276 -1.4195 1.00000
277 -1.4039 1.00000
278 -1.3959 1.00000
279 -1.3871 1.00000
280 -1.3694 1.00000
281 -1.3532 1.00000
282 -1.3461 1.00000
283 -1.3428 1.00000
284 -1.3383 1.00000
285 -1.3094 1.00000
286 -1.3043 1.00000
287 -1.2773 1.00000
288 -1.2044 1.00000
289 -1.1960 1.00000
290 -1.1867 1.00000
291 -1.1813 1.00000
292 -1.1794 1.00000
293 -1.1719 1.00000
294 -1.1640 1.00000
295 -1.0799 1.00000
296 -1.0744 1.00000
297 -1.0684 1.00000
298 -0.8981 1.00000
299 -0.8936 1.00000
300 -0.8513 1.00000
301 -0.6885 1.00000
302 -0.6790 1.00000
303 -0.6711 1.00000
304 -0.6606 1.00000
305 -0.6575 1.00000
306 -0.6538 1.00000
307 -0.6020 1.00000
308 -0.5986 1.00000
309 -0.5659 1.00000
310 -0.4785 1.00000
311 -0.4681 1.00000
312 -0.4646 1.00000
313 -0.4586 1.00000
314 -0.4274 1.00000
315 -0.4037 1.00000
316 -0.3497 1.00000
317 -0.3345 1.00000
318 -0.3004 1.00001
319 -0.2670 1.00038
320 -0.2648 1.00048
321 -0.2597 1.00078
322 -0.1565 0.88213
323 -0.1552 0.86869
324 -0.1118 0.20824
325 -0.1052 0.12780
326 -0.1000 0.07677
327 -0.0943 0.03281
328 -0.0898 0.00730
329 -0.0864 -0.00767
330 -0.0852 -0.01182
331 -0.0805 -0.02479
332 -0.0794 -0.02700
333 -0.0773 -0.03038
334 -0.0682 -0.03540
335 -0.0576 -0.02958
336 -0.0209 -0.00414
337 -0.0198 -0.00381
338 -0.0187 -0.00351
339 0.1057 -0.00000
340 0.1207 -0.00000
341 0.1249 -0.00000
342 0.1315 -0.00000
343 0.1523 -0.00000
344 0.1550 -0.00000
345 0.1563 -0.00000
346 0.1643 -0.00000
347 0.1702 -0.00000
348 0.1715 -0.00000
349 0.1721 -0.00000
350 0.1765 -0.00000
351 0.1805 -0.00000
352 0.2296 -0.00000
353 0.2769 -0.00000
354 0.4454 -0.00000
355 0.4529 -0.00000
356 0.4599 -0.00000
357 0.4866 -0.00000
358 0.4870 -0.00000
359 0.4879 -0.00000
360 0.5544 -0.00000
361 0.7923 -0.00000
362 0.8169 -0.00000
363 0.8259 -0.00000
364 0.8655 -0.00000
365 1.9386 0.00000
366 1.9409 0.00000
367 1.9435 0.00000
368 1.9453 0.00000
369 1.9468 0.00000
370 1.9476 0.00000
371 2.1825 0.00000
372 2.2008 0.00000
373 2.2193 0.00000
374 2.2350 0.00000
375 2.2543 0.00000
376 2.2647 0.00000
377 2.2714 0.00000
378 2.2754 0.00000
379 2.4039 0.00000
380 2.4602 0.00000
381 2.4676 0.00000
382 2.4744 0.00000
383 2.4792 0.00000
384 2.4948 0.00000
385 2.5130 0.00000
386 2.6070 0.00000
387 2.6136 0.00000
388 2.6287 0.00000
389 2.9467 0.00000
390 2.9498 0.00000
391 2.9584 0.00000
392 3.5361 0.00000
393 3.5611 0.00000
394 3.5750 0.00000
395 3.5857 0.00000
396 3.6278 0.00000
397 3.6644 0.00000
398 4.2701 0.00000
399 4.3880 0.00000
400 4.4318 0.00000
401 4.5342 0.00000
402 4.5496 0.00000
403 4.6349 0.00000
404 4.7570 0.00000
405 5.0275 0.00000
406 5.2051 0.00000
407 5.3187 0.00000
408 5.3284 0.00000
409 5.3946 0.00000
410 5.4141 0.00000
411 5.4391 0.00000
412 5.4782 0.00000
413 5.5075 0.00000
414 5.5406 0.00000
415 5.7425 0.00000
416 5.8486 0.00000
417 5.9251 0.00000
418 5.9318 0.00000
419 5.9529 0.00000
420 5.9706 0.00000
421 6.0294 0.00000
422 6.0889 0.00000
423 6.1276 0.00000
424 6.3058 0.00000
425 6.3243 0.00000
426 6.4074 0.00000
427 6.4227 0.00000
428 6.4579 0.00000
429 6.5322 0.00000
430 6.5522 0.00000
431 6.6466 0.00000
432 6.7570 0.00000
433 6.8097 0.00000
434 6.8407 0.00000
435 6.8725 0.00000
436 6.9394 0.00000
437 6.9772 0.00000
438 7.0884 0.00000
439 7.1338 0.00000
440 7.2019 0.00000
441 7.2444 0.00000
442 7.2539 0.00000
443 7.2748 0.00000
444 7.3192 0.00000
445 7.3463 0.00000
446 7.4327 0.00000
447 7.4431 0.00000
448 7.4870 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.4944 1.00000
2 -21.9505 1.00000
3 -21.2394 1.00000
4 -21.0517 1.00000
5 -10.6462 1.00000
6 -9.6814 1.00000
7 -9.4706 1.00000
8 -9.0665 1.00000
9 -8.7905 1.00000
10 -8.1819 1.00000
11 -8.1779 1.00000
12 -8.1207 1.00000
13 -7.4858 1.00000
14 -7.2944 1.00000
15 -7.2891 1.00000
16 -7.2324 1.00000
17 -7.1595 1.00000
18 -7.0084 1.00000
19 -6.9672 1.00000
20 -6.9550 1.00000
21 -6.9514 1.00000
22 -6.9488 1.00000
23 -6.7783 1.00000
24 -6.7739 1.00000
25 -6.7448 1.00000
26 -6.7292 1.00000
27 -6.7182 1.00000
28 -6.6182 1.00000
29 -6.6152 1.00000
30 -6.5835 1.00000
31 -6.5538 1.00000
32 -6.5479 1.00000
33 -6.5024 1.00000
34 -6.4520 1.00000
35 -6.4375 1.00000
36 -6.4052 1.00000
37 -6.3353 1.00000
38 -6.3313 1.00000
39 -6.3218 1.00000
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soft charge-density along one line, spin component 1
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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) -37.61762
E6 (eV) : -19.8847
E8 (eV) : -17.7329
% 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 385894.63949385114.42056************ -287.09677 111.82439 156.93276
Hartree396121.09709395487.54340************ -151.82135 99.05884 167.26302
E(xc) -2989.91752 -2990.41467 -3009.88965 -0.52789 0.04593 -0.15368
Local ************************800124.41906 416.08287 -206.23862 -325.41317
n-local 305.60141 305.99160 238.85480 -0.47604 -0.75501 -0.38138
augment 3335.96396 3335.88679 3452.74905 0.85432 -0.53715 -0.12175
Kinetic 9845.73495 9848.95375 10183.69307 22.75849 -4.04758 1.86434
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.59560 -39.52992 -26.58213 0.00899 -0.01124 -0.03650
-------------------------------------------------------------------------------------
Total -68.12988 -68.22178 -3.37239 -0.21738 -0.66044 -0.04635
in kB -35.29516 -35.34277 -1.74709 -0.11261 -0.34215 -0.02401
external pressure = -24.13 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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0.132E+01 0.573E+00 0.287E+04 -.131E+01 -.599E+00 -.287E+04 -.518E-02 0.242E-01 -.101E+01 0.665E-03 0.180E-03 -.291E-02
0.160E+01 -.609E+00 0.286E+04 -.155E+01 0.579E+00 -.286E+04 -.333E-01 0.297E-01 -.101E+01 -.368E-04 -.470E-03 -.266E-02
0.118E+01 0.797E+00 0.286E+04 -.120E+01 -.796E+00 -.286E+04 0.189E-01 0.126E-03 -.948E+00 -.532E-05 0.725E-04 -.286E-02
0.155E+00 -.158E+01 0.106E+04 -.159E+00 0.156E+01 -.106E+04 0.138E-01 0.247E-01 -.369E+00 -.594E-03 0.366E-03 -.867E-02
-.199E+01 0.197E+00 0.106E+04 0.202E+01 -.188E+00 -.106E+04 -.149E-01 -.897E-02 -.378E+00 -.271E-03 0.959E-03 -.943E-02
-.226E+01 -.221E+01 0.105E+04 0.228E+01 0.221E+01 -.105E+04 -.172E-01 -.937E-02 -.421E+00 -.741E-04 0.672E-03 -.871E-02
0.444E+01 -.624E-01 0.105E+04 -.443E+01 0.406E-01 -.105E+04 -.115E-01 0.319E-01 -.411E+00 -.393E-03 0.777E-03 -.924E-02
-.469E+00 0.168E+01 0.106E+04 0.455E+00 -.167E+01 -.106E+04 0.209E-01 -.898E-02 -.360E+00 -.501E-03 -.127E-02 -.897E-02
0.399E+01 0.470E+01 0.104E+04 -.393E+01 -.465E+01 -.104E+04 -.555E-01 -.518E-01 -.504E+00 -.239E-03 -.872E-03 -.944E-02
0.576E+00 -.120E+01 0.106E+04 -.546E+00 0.125E+01 -.106E+04 -.329E-01 -.332E-01 -.345E+00 -.296E-03 -.126E-02 -.919E-02
0.673E+00 0.132E+01 0.104E+04 -.544E+00 -.126E+01 -.104E+04 -.125E+00 -.526E-01 -.481E+00 -.217E-03 -.868E-03 -.956E-02
-.352E+01 -.416E+00 0.107E+04 0.352E+01 0.424E+00 -.107E+04 -.117E-01 -.341E-02 -.340E+00 0.495E-03 0.106E-02 -.959E-02
-.396E+00 -.498E+01 0.107E+04 0.402E+00 0.493E+01 -.107E+04 -.106E-01 0.536E-01 -.427E+00 0.376E-03 0.112E-02 -.939E-02
0.131E+01 -.861E+00 0.107E+04 -.134E+01 0.838E+00 -.107E+04 0.372E-01 0.305E-01 -.309E+00 0.169E-03 0.991E-03 -.948E-02
0.228E+01 -.347E+01 0.107E+04 -.231E+01 0.342E+01 -.107E+04 0.389E-01 0.553E-01 -.359E+00 0.289E-03 0.828E-03 -.953E-02
-.327E+01 0.254E+01 0.106E+04 0.323E+01 -.252E+01 -.106E+04 0.344E-01 -.170E-01 -.467E+00 0.265E-03 -.387E-03 -.103E-01
0.160E+00 0.136E+01 0.106E+04 -.185E+00 -.135E+01 -.106E+04 0.245E-01 -.163E-01 -.391E+00 0.280E-03 -.751E-03 -.985E-02
-.906E+00 0.473E+01 0.106E+04 0.830E+00 -.474E+01 -.106E+04 0.779E-01 0.217E-01 -.341E+00 0.189E-03 -.532E-03 -.988E-02
-.340E+00 -.162E+01 0.106E+04 0.351E+00 0.165E+01 -.106E+04 -.110E-01 -.348E-01 -.345E+00 0.513E-03 -.849E-03 -.999E-02
0.704E+01 0.160E+02 -.758E+03 -.714E+01 -.159E+02 0.758E+03 0.101E+00 -.896E-01 0.783E-01 -.152E-03 -.342E-04 -.948E-02
0.127E+02 -.101E+02 -.759E+03 -.127E+02 0.100E+02 0.758E+03 -.515E-02 0.813E-01 0.279E+00 -.220E-04 0.848E-03 -.971E-02
0.150E+02 0.102E+02 -.804E+03 -.147E+02 -.101E+02 0.804E+03 -.280E+00 -.153E+00 -.399E-01 -.395E-03 -.545E-03 -.923E-02
0.513E+01 -.523E+01 -.776E+03 -.514E+01 0.522E+01 0.775E+03 0.219E-01 0.124E-01 0.416E+00 -.648E-03 0.986E-03 -.984E-02
-.109E+01 0.152E+02 -.774E+03 0.112E+01 -.152E+02 0.774E+03 -.208E-01 -.248E-01 0.421E+00 -.765E-03 -.113E-02 -.102E-01
-.161E+01 -.232E+01 -.783E+03 0.164E+01 0.233E+01 0.782E+03 -.282E-01 -.301E-02 0.457E+00 -.924E-03 -.429E-03 -.101E-01
0.341E+01 0.979E+01 -.782E+03 -.343E+01 -.984E+01 0.782E+03 0.300E-01 0.627E-01 0.417E+00 -.728E-03 -.156E-02 -.939E-02
0.616E+01 -.657E+01 -.770E+03 -.611E+01 0.660E+01 0.770E+03 -.450E-01 -.888E-02 0.510E+00 -.586E-03 -.563E-03 -.105E-01
-.125E+02 -.871E+01 -.767E+03 0.125E+02 0.867E+01 0.766E+03 0.110E-01 0.567E-01 0.373E+00 -.169E-04 0.153E-02 -.922E-02
-.141E+02 0.118E+02 -.741E+03 0.141E+02 -.119E+02 0.741E+03 0.605E-02 0.102E+00 0.404E+00 0.308E-03 0.824E-03 -.947E-02
-.568E+01 -.136E+02 -.728E+03 0.571E+01 0.136E+02 0.727E+03 -.283E-01 -.411E-01 0.312E+00 0.689E-03 0.146E-02 -.922E-02
-.522E+01 0.471E+01 -.774E+03 0.527E+01 -.479E+01 0.774E+03 -.504E-01 0.816E-01 0.494E+00 0.221E-03 0.380E-03 -.941E-02
-.626E+01 -.106E+02 -.772E+03 0.624E+01 0.106E+02 0.771E+03 0.277E-01 -.313E-01 0.469E+00 0.421E-03 0.476E-05 -.951E-02
0.890E+00 0.873E+00 -.784E+03 -.906E+00 -.830E+00 0.783E+03 0.489E-02 -.391E-01 0.426E+00 0.759E-03 -.113E-02 -.957E-02
0.150E+01 -.153E+02 -.753E+03 -.156E+01 0.153E+02 0.753E+03 0.770E-01 -.835E-01 0.575E+00 0.109E-02 -.231E-04 -.102E-01
-.309E+01 0.515E+01 -.780E+03 0.311E+01 -.515E+01 0.780E+03 -.207E-01 0.733E-02 0.388E+00 0.731E-03 -.649E-03 -.104E-01
-.176E+02 0.326E+02 -.237E+04 0.176E+02 -.329E+02 0.237E+04 -.453E-01 0.375E+00 0.262E+01 0.610E-03 0.119E-02 -.283E-02
0.137E+02 0.728E+02 -.258E+04 -.137E+02 -.732E+02 0.258E+04 -.715E-02 0.392E+00 0.967E+00 -.100E-02 -.611E-03 -.286E-02
0.641E+02 0.446E+02 -.248E+04 -.647E+02 -.450E+02 0.248E+04 0.586E+00 0.408E+00 0.236E+01 -.128E-03 -.849E-04 -.249E-02
-.267E+02 0.616E+02 -.259E+04 0.267E+02 -.618E+02 0.259E+04 -.587E-01 0.157E+00 0.576E+00 0.311E-04 0.574E-03 -.272E-02
0.127E+02 -.850E+02 -.249E+04 -.127E+02 0.856E+02 0.249E+04 -.895E-01 -.571E+00 0.828E+00 0.115E-02 0.350E-03 -.327E-02
0.585E+01 -.219E+02 -.262E+04 -.587E+01 0.220E+02 0.262E+04 0.215E-01 -.342E-01 0.839E+00 0.803E-03 -.630E-03 -.326E-02
0.453E+02 -.460E+02 -.257E+04 -.455E+02 0.463E+02 0.257E+04 0.188E+00 -.280E+00 0.748E+00 -.240E-03 -.930E-04 -.338E-02
0.341E+01 0.833E+01 -.263E+04 -.342E+01 -.838E+01 0.263E+04 0.153E-01 0.717E-01 0.917E+00 -.112E-02 -.664E-03 -.352E-02
0.253E+02 0.355E+02 -.263E+04 -.254E+02 -.357E+02 0.263E+04 0.629E-01 0.207E+00 0.104E+01 -.838E-04 -.107E-02 -.307E-02
0.263E+02 0.102E+02 -.261E+04 -.265E+02 -.102E+02 0.261E+04 0.224E+00 0.404E-01 0.103E+01 -.343E-03 -.299E-04 -.293E-02
-.124E+02 0.197E+02 -.263E+04 0.124E+02 -.197E+02 0.263E+04 -.530E-02 0.248E-01 0.893E+00 0.105E-02 0.126E-04 -.299E-02
-.629E+02 0.144E+02 -.255E+04 0.632E+02 -.144E+02 0.255E+04 -.274E+00 0.143E-01 0.619E+00 -.146E-03 0.118E-02 -.283E-02
-.730E+01 -.507E+01 -.263E+04 0.731E+01 0.508E+01 0.263E+04 -.141E-01 -.403E-02 0.916E+00 -.916E-03 -.517E-03 -.371E-02
-.438E+02 -.689E+02 -.254E+04 0.439E+02 0.690E+02 0.254E+04 -.179E+00 -.953E-01 0.266E+00 0.159E-03 0.578E-03 -.337E-02
-.187E+01 -.367E+02 -.262E+04 0.193E+01 0.367E+02 0.262E+04 -.586E-01 -.748E-02 0.884E+00 0.123E-02 -.445E-03 -.357E-02
-.166E+02 -.257E+02 -.262E+04 0.166E+02 0.257E+02 0.262E+04 0.559E-02 0.158E-01 0.916E+00 -.109E-02 0.235E-03 -.371E-02
-.603E+02 0.776E+02 -.290E+03 0.656E+02 -.839E+02 0.289E+03 -.515E+01 0.628E+01 0.724E+00 0.335E-04 0.215E-04 0.304E-03
-.502E+02 -.773E+02 -.282E+03 0.542E+02 0.840E+02 0.280E+03 -.394E+01 -.671E+01 0.161E+01 0.408E-04 0.745E-04 0.227E-03
-.457E+02 0.104E+02 -.307E+03 0.534E+02 -.114E+02 0.308E+03 -.778E+01 0.904E+00 -.361E+00 0.765E-04 0.938E-05 0.316E-03
0.315E+02 -.897E+02 -.312E+03 -.332E+02 0.977E+02 0.312E+03 0.153E+01 -.804E+01 -.409E-02 0.370E-05 0.785E-04 0.331E-03
-.192E+00 0.338E+02 -.176E+04 -.387E+02 -.356E+02 0.177E+04 0.388E+02 0.171E+01 -.111E+02 0.162E-03 0.267E-03 0.172E-02
0.151E+03 0.412E+02 -.187E+04 -.181E+03 -.743E+02 0.188E+04 0.294E+02 0.329E+02 -.585E+01 0.759E-04 0.260E-04 0.208E-02
-.307E+03 0.338E+02 -.145E+04 0.356E+03 -.343E+02 0.144E+04 -.487E+02 0.466E+00 0.991E+01 0.605E-04 -.180E-04 0.311E-02
0.151E+03 -.244E+03 -.147E+04 -.178E+03 0.286E+03 0.147E+04 0.263E+02 -.421E+02 0.112E+01 0.119E-03 0.801E-04 0.305E-02
0.857E+02 0.209E+03 -.152E+04 -.890E+02 -.216E+03 0.153E+04 0.329E+01 0.652E+01 -.234E+01 0.106E-03 -.113E-03 0.301E-02
-----------------------------------------------------------------------------------------------
-.340E+02 0.745E+01 0.688E+01 0.426E-12 -.199E-12 -.107E-10 0.340E+02 -.745E+01 -.650E+01 0.610E-03 0.357E-03 -.382E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.04391 6.38465 29.04890 0.003950 0.000340 0.009825
9.65961 8.78279 29.04462 0.003345 -0.001628 0.015651
8.27601 6.38576 29.04994 -0.002680 -0.003939 -0.005247
6.88817 8.78544 29.04129 -0.000553 0.002910 0.006421
12.43201 3.98249 0.00538 0.001354 0.000954 0.016777
11.04559 1.58464 29.04889 0.005113 -0.001513 0.001285
9.66100 3.98252 29.04485 0.000435 -0.002691 0.008059
2.73193 1.58544 0.00739 -0.002553 -0.004003 0.017497
15.20163 8.78654 29.04187 -0.000987 -0.005247 0.005365
13.81475 6.38346 29.05128 0.005530 0.000968 0.010779
12.43106 8.78365 29.04411 0.000215 -0.000422 0.011507
5.50182 6.38532 29.04841 -0.004925 -0.004489 -0.001531
8.27574 1.58122 29.04731 -0.005895 -0.001993 0.004695
6.88800 3.98181 29.04671 -0.001675 -0.001816 0.007059
5.50009 1.58138 0.00344 0.008191 -0.000204 0.014849
4.11385 3.98171 0.00438 0.003673 0.000828 0.021474
12.43098 7.17941 2.29255 0.009343 0.004703 -0.005481
11.04821 4.78145 2.29427 0.008802 0.000842 -0.007638
9.66223 7.18113 2.29847 -0.001530 -0.000820 -0.018973
13.82250 4.77790 2.31140 -0.001441 0.010989 -0.016107
11.04497 9.58075 2.29356 0.006907 0.004660 -0.003407
4.11980 2.38647 2.31943 0.001143 -0.002998 -0.019712
8.27898 9.58359 2.29044 -0.003400 0.010033 -0.005465
12.44627 2.38718 2.31027 0.003577 0.007034 -0.001349
8.27669 4.77927 2.28533 -0.008424 0.005775 -0.010170
6.89062 7.18379 2.28580 -0.004371 -0.000191 -0.016004
5.50185 4.77947 2.29391 0.008930 0.009188 -0.010566
15.20222 7.17912 2.28626 0.007152 0.003055 -0.014505
9.66471 2.38177 2.29366 -0.001528 0.004884 -0.010434
13.81764 9.58488 2.29172 -0.000635 -0.002926 -0.008423
6.88317 2.38176 2.29321 0.002283 0.011476 -0.005750
16.59318 9.58987 2.28468 0.001304 -0.007334 -0.003486
5.49364 3.18432 4.56984 0.008248 -0.000929 0.007277
4.11998 5.57953 4.56091 -0.004527 0.018245 0.023379
2.74975 3.18879 4.60676 -0.001081 -0.001255 0.013611
12.42977 5.57754 4.55747 0.006253 0.003059 0.024182
6.88879 0.78160 4.55469 0.009345 -0.000144 0.006761
11.04976 7.97882 4.55298 0.001203 0.007640 0.017203
4.11551 0.77352 4.56121 0.006646 0.017978 0.025656
13.82229 7.98519 4.54206 -0.001268 0.010823 0.016702
9.66325 5.57164 4.55472 0.000878 0.018170 -0.003308
8.27990 3.16992 4.53695 -0.000462 0.017321 0.005445
6.89708 5.58819 4.53245 -0.000722 0.002370 0.004911
11.05716 3.17384 4.55370 -0.004605 0.007463 0.008000
8.27375 7.98539 4.54760 0.003794 -0.002067 0.003981
1.35209 0.78606 4.55545 -0.009349 0.003486 0.010749
5.50140 7.99590 4.52894 0.012385 -0.009625 0.019576
9.66610 0.78194 4.55416 -0.004210 0.008260 0.008596
6.89306 3.97431 6.77946 -0.025462 0.021893 0.021397
5.50008 1.55750 6.85783 0.012839 0.022737 -0.023263
4.08897 3.99404 6.92776 0.011496 -0.003009 -0.061707
8.27923 1.56582 6.86426 -0.008426 0.032682 -0.038430
5.51418 6.41291 6.80977 -0.000300 -0.009829 -0.008788
15.20603 8.78452 6.85516 -0.002213 0.007210 -0.037630
13.80236 6.40134 6.84107 0.012384 -0.001474 -0.017728
12.43141 8.77605 6.85757 0.007398 0.025321 -0.030161
2.72880 1.56459 6.87542 -0.016142 -0.007811 -0.020373
12.41502 3.97822 6.87165 -0.018732 0.014424 -0.018355
11.04884 1.57378 6.86299 -0.011898 0.012625 -0.024631
9.67384 3.97380 6.85260 -0.016690 0.018074 -0.042000
9.66235 8.77448 6.86129 -0.002925 0.002402 -0.030718
8.29176 6.38844 6.85415 -0.013875 -0.001097 -0.049952
6.89437 8.78157 6.85265 -0.003649 0.002644 -0.040577
11.04633 6.37768 6.86280 -0.019460 0.013334 -0.031772
7.75718 3.52032 9.23735 0.056605 0.037108 -0.104889
7.63063 5.08237 9.12634 0.048928 -0.067016 -0.028043
5.31734 4.39427 9.30588 -0.031871 -0.062516 0.086152
4.17453 5.44626 9.25967 -0.107625 0.016005 -0.035330
7.11993 4.26169 9.32760 -0.056695 -0.128404 0.180615
4.33079 4.47918 9.26258 0.072817 -0.198097 -0.104363
8.75187 4.28764 11.71412 0.001543 -0.066654 0.171879
6.59876 5.51633 11.96982 0.081045 -0.210605 0.153274
7.33197 4.26243 12.01323 -0.032270 0.392832 -0.044325
-----------------------------------------------------------------------------------
total drift: -0.000128 0.000338 -0.003112
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4385324581 eV
energy without entropy= -455.4396543631 energy(sigma->0) = -455.43890643
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.203 7.791
5 0.375 0.214 7.201 7.791
6 0.376 0.213 7.204 7.792
7 0.375 0.214 7.202 7.791
8 0.376 0.214 7.201 7.791
9 0.374 0.213 7.204 7.791
10 0.375 0.213 7.202 7.790
11 0.374 0.213 7.203 7.790
12 0.374 0.213 7.203 7.790
13 0.375 0.213 7.204 7.791
14 0.375 0.213 7.203 7.791
15 0.375 0.214 7.202 7.790
16 0.376 0.213 7.202 7.791
17 0.365 0.273 7.197 7.834
18 0.365 0.273 7.197 7.835
19 0.365 0.273 7.196 7.835
20 0.365 0.272 7.197 7.835
21 0.365 0.272 7.197 7.834
22 0.366 0.273 7.197 7.835
23 0.365 0.273 7.197 7.835
24 0.365 0.272 7.199 7.836
25 0.365 0.273 7.197 7.836
26 0.366 0.274 7.197 7.836
27 0.365 0.273 7.198 7.836
28 0.364 0.272 7.199 7.836
29 0.366 0.273 7.195 7.834
30 0.365 0.272 7.196 7.833
31 0.364 0.272 7.200 7.836
32 0.365 0.273 7.195 7.833
33 0.366 0.275 7.194 7.834
34 0.365 0.272 7.199 7.835
35 0.365 0.273 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 7.834
39 0.365 0.272 7.198 7.835
40 0.365 0.272 7.199 7.836
41 0.365 0.271 7.198 7.834
42 0.366 0.274 7.196 7.837
43 0.367 0.275 7.197 7.839
44 0.365 0.272 7.199 7.836
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 0.227 7.208 7.803
50 0.374 0.211 7.211 7.796
51 0.352 0.222 7.187 7.761
52 0.375 0.214 7.208 7.797
53 0.377 0.217 7.216 7.810
54 0.376 0.216 7.200 7.792
55 0.378 0.217 7.209 7.803
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.206 7.792
58 0.375 0.214 7.205 7.794
59 0.376 0.215 7.201 7.792
60 0.377 0.216 7.207 7.800
61 0.377 0.216 7.199 7.792
62 0.379 0.217 7.210 7.805
63 0.376 0.217 7.199 7.792
64 0.377 0.216 7.200 7.793
65 1.155 0.628 0.350 2.132
66 1.147 0.625 0.345 2.118
67 1.150 0.672 0.343 2.166
68 1.169 0.627 0.350 2.146
69 0.147 0.641 0.000 0.789
70 0.148 0.637 0.000 0.785
71 0.155 0.623 0.000 0.778
72 0.155 0.622 0.000 0.778
73 0.521 0.696 0.110 1.327
--------------------------------------------------
tot 29.42 21.37 462.32 513.11
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): 6404.944
User time (sec): 5043.978
System time (sec): 1360.966
Elapsed time (sec): 6418.212
Maximum memory used (kb): 217176.
Average memory used (kb): N/A
Minor page faults: 223315
Major page faults: 0
Voluntary context switches: 3793