iterations/neb0_image01_iter51_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 04:55:45
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.664 0.665 1.000- 3 2.77 2 2.77 10 2.77 11 2.77 7 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 25 2.80
19 2.80
4 0.164 0.915 1.000- 2 2.77 12 2.77 6 2.77 3 2.77 9 2.77 8 2.77 32 2.80 26 2.80
23 2.80
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 31 2.77 37 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 32 2.77 39 2.77 46 2.77
22 2.77 8 2.79 2 2.80 4 2.80
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 2.78
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- 43 2.77 18 2.77 36 2.77 19 2.77 42 2.77 44 2.77 25 2.78 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 0.446 0.403-
72 0.308 0.575 0.412-
73 0.439 0.444 0.413-
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)
0.663641060 0.664960230 0.999881910
0.413899030 0.914726330 0.999734680
0.413927610 0.665075480 0.999916530
0.163785470 0.915003040 0.999619450
0.913935500 0.414775300 0.000188820
0.913753810 0.165039530 0.999881420
0.663998770 0.414777620 0.999742370
0.163847240 0.165122530 0.000258000
0.913574880 0.915115140 0.999639720
0.913623860 0.664836370 0.999964060
0.663828730 0.914816500 0.999717280
0.163728150 0.665028600 0.999864070
0.664098440 0.164682890 0.999826990
0.413918790 0.414704080 0.999806250
0.413738390 0.164699300 0.000121830
0.163706320 0.414694620 0.000154630
0.747363560 0.747736090 0.078908280
0.747515790 0.497987110 0.078967860
0.497540730 0.747913510 0.079110800
0.997927510 0.497619910 0.079555500
0.497301060 0.997835680 0.078943420
0.247317570 0.248547650 0.079832990
0.247667020 0.998131810 0.078835760
0.998296380 0.248623890 0.079518290
0.497645750 0.497760430 0.078659340
0.247412090 0.748190500 0.078675130
0.247358670 0.497783140 0.078953280
0.997332670 0.747707460 0.078690310
0.747689710 0.248062870 0.078946730
0.747169170 0.998263500 0.078879700
0.496808990 0.248060360 0.078930580
0.997254480 0.998783500 0.078637630
0.329683580 0.331645430 0.157297040
0.081050270 0.581110080 0.156991630
0.081958610 0.332111060 0.158568390
0.830670740 0.580900620 0.156872210
0.580644030 0.081401600 0.156775610
0.581150780 0.830995470 0.156717450
0.330921860 0.080564660 0.157001610
0.830889220 0.831661200 0.156340950
0.581445090 0.580289780 0.156775700
0.581743390 0.330148420 0.156163460
0.331086100 0.582013020 0.156007880
0.832038710 0.330554820 0.156741180
0.330424090 0.831677690 0.156530950
0.081015970 0.081869580 0.156802180
0.079822140 0.832773080 0.155888880
0.831126900 0.081440420 0.156757110
0.414757020 0.413927350 0.233354760
0.414978320 0.162217000 0.236050220
0.160817710 0.415978110 0.238456380
0.665212880 0.163083840 0.236270140
0.163401580 0.667903090 0.234396410
0.914073020 0.914910680 0.235957120
0.911576780 0.666698870 0.235474000
0.664253960 0.914031050 0.236040960
0.164648980 0.162950810 0.236656190
0.912620100 0.414334610 0.236526730
0.914607700 0.163911350 0.236227810
0.665606120 0.413875590 0.235868250
0.414576840 0.913863070 0.236168720
0.415208930 0.665361510 0.235918620
0.164544940 0.914603740 0.235870680
0.664215390 0.664238970 0.236220670
0.516353140 0.366655730 0.317940690
0.423598390 0.529423550 0.314122130
0.250748630 0.457680950 0.320316810
0.092951980 0.567185210 0.318717440
0.420380840 0.443712130 0.321087390
0.157349630 0.466537460 0.318819220
0.566173510 0.446440970 0.403215590
0.307797350 0.574565580 0.412024760
0.439431780 0.444006250 0.413483850
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)
0.66364106 0.66496023 0.99988191
0.41389903 0.91472633 0.99973468
0.41392761 0.66507548 0.99991653
0.16378547 0.91500304 0.99961945
0.91393550 0.41477530 0.00018882
0.91375381 0.16503953 0.99988142
0.66399877 0.41477762 0.99974237
0.16384724 0.16512253 0.00025800
0.91357488 0.91511514 0.99963972
0.91362386 0.66483637 0.99996406
0.66382873 0.91481650 0.99971728
0.16372815 0.66502860 0.99986407
0.66409844 0.16468289 0.99982699
0.41391879 0.41470408 0.99980625
0.41373839 0.16469930 0.00012183
0.16370632 0.41469462 0.00015463
0.74736356 0.74773609 0.07890828
0.74751579 0.49798711 0.07896786
0.49754073 0.74791351 0.07911080
0.99792751 0.49761991 0.07955550
0.49730106 0.99783568 0.07894342
0.24731757 0.24854765 0.07983299
0.24766702 0.99813181 0.07883576
0.99829638 0.24862389 0.07951829
0.49764575 0.49776043 0.07865934
0.24741209 0.74819050 0.07867513
0.24735867 0.49778314 0.07895328
0.99733267 0.74770746 0.07869031
0.74768971 0.24806287 0.07894673
0.74716917 0.99826350 0.07887970
0.49680899 0.24806036 0.07893058
0.99725448 0.99878350 0.07863763
0.32968358 0.33164543 0.15729704
0.08105027 0.58111008 0.15699163
0.08195861 0.33211106 0.15856839
0.83067074 0.58090062 0.15687221
0.58064403 0.08140160 0.15677561
0.58115078 0.83099547 0.15671745
0.33092186 0.08056466 0.15700161
0.83088922 0.83166120 0.15634095
0.58144509 0.58028978 0.15677570
0.58174339 0.33014842 0.15616346
0.33108610 0.58201302 0.15600788
0.83203871 0.33055482 0.15674118
0.33042409 0.83167769 0.15653095
0.08101597 0.08186958 0.15680218
0.07982214 0.83277308 0.15588888
0.83112690 0.08144042 0.15675711
0.41475702 0.41392735 0.23335476
0.41497832 0.16221700 0.23605022
0.16081771 0.41597811 0.23845638
0.66521288 0.16308384 0.23627014
0.16340158 0.66790309 0.23439641
0.91407302 0.91491068 0.23595712
0.91157678 0.66669887 0.23547400
0.66425396 0.91403105 0.23604096
0.16464898 0.16295081 0.23665619
0.91262010 0.41433461 0.23652673
0.91460770 0.16391135 0.23622781
0.66560612 0.41387559 0.23586825
0.41457684 0.91386307 0.23616872
0.41520893 0.66536151 0.23591862
0.16454494 0.91460374 0.23587068
0.66421539 0.66423897 0.23622067
0.51635314 0.36665573 0.31794069
0.42359839 0.52942355 0.31412213
0.25074863 0.45768095 0.32031681
0.09295198 0.56718521 0.31871744
0.42038084 0.44371213 0.32108739
0.15734963 0.46653746 0.31881922
0.56617351 0.44644097 0.40321559
0.30779735 0.57456558 0.41202476
0.43943178 0.44400625 0.41348385
position of ions in cartesian coordinates (Angst):
11.04389542 6.38464012 29.04897993
9.65959641 8.78277852 29.04470254
8.27598634 6.38574670 29.04998573
6.88814640 8.78543536 29.04135484
12.43199718 3.98248031 0.00548568
11.04558512 1.58463312 29.04896570
9.66098660 3.98250258 29.04492596
2.73190635 1.58543005 0.00749552
15.20160776 8.78651169 29.04194373
13.81474302 6.38345087 29.05136659
12.43104176 8.78364429 29.04419703
5.50179016 6.38529658 29.04846164
8.27570407 1.58120883 29.04738437
6.88796729 3.98179649 29.04678183
5.50007829 1.58136639 0.00353946
4.11383431 3.98170565 0.00449237
12.43098219 7.17941558 2.29247576
11.04819904 4.78144156 2.29420670
9.66220506 7.18111909 2.29835945
13.82245309 4.77791588 2.31127906
11.04497884 9.58075600 2.29349666
4.11979647 2.38643941 2.31934082
8.27895288 9.58359930 2.29036888
12.44624580 2.38717143 2.31019802
8.27665839 4.77926509 2.28524345
6.89058941 7.18377862 2.28570219
5.50187655 4.77948314 2.29378312
15.20220591 7.17914069 2.28614321
9.66468482 2.38178478 2.29359283
13.81761310 9.58486373 2.29164544
6.88318154 2.38176068 2.29312363
16.59316643 9.58985653 2.28461273
5.49362852 3.18430580 4.56985821
4.11995071 5.57954982 4.56098532
2.74970784 3.18877656 4.60679400
12.42975650 5.57753868 4.55751588
6.88878776 0.78158046 4.55470941
11.04974196 7.97883359 4.55301973
4.11550359 0.77354455 4.56127526
13.82225742 7.98522562 4.54208149
9.66323057 5.57167368 4.55471203
8.27989174 3.16993220 4.53692498
6.89707826 5.58821943 4.53240501
11.05714369 3.17383427 4.55370914
8.27374217 7.98538395 4.54760145
1.35205583 0.78607379 4.55548134
5.50141574 7.99590137 4.52894777
9.66608140 0.78195319 4.55417194
6.89295490 3.97433868 6.77951833
5.50006477 1.55753250 6.85782794
4.08892354 3.99402913 6.92773269
8.27919550 1.56585549 6.86421715
5.51410410 6.41289610 6.80978078
15.20599717 8.78454856 6.85512316
13.80237192 6.40133373 6.84108736
12.43140214 8.77610276 6.85755892
2.72875634 1.56457820 6.87543283
12.41497053 3.97824901 6.87167171
11.04879810 1.57380086 6.86298736
9.67380677 3.97384171 6.85254128
9.66232578 8.77448990 6.86127066
8.29177780 6.38849302 6.85400465
6.89435306 8.78160147 6.85261187
11.04626469 6.37771491 6.86277993
7.75729304 3.52045848 9.23694351
7.63122566 5.08327970 9.12600514
5.31715622 4.39444048 9.30597553
4.17471196 5.44584967 9.25950997
7.12041606 4.26031834 9.32836273
4.33074650 4.47947659 9.26246693
8.75193195 4.28651940 11.71438493
6.59759372 5.51671256 11.97031256
7.33326236 4.26314235 12.01270264
--------------------------------------------------------------------------------------------------------
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) : 0.4215520E+04 (-0.2537992E+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] -14405.253398
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 = 1353.64180123
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400667.42289950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.13206004
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00204810
eigenvalues EBANDS = 2463.14209699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4215.51962515 eV
energy without entropy = 4215.52167325 energy(sigma->0) = 4215.52030785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4321580E+04 (-0.3926207E+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] -14405.253398
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 = 1353.64180123
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400667.42289950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.13206004
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00221745
eigenvalues EBANDS = -1858.43778072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.06042191 eV
energy without entropy = -106.05820446 energy(sigma->0) = -106.05968276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10184
total energy-change (2. order) :-0.3213689E+03 (-0.3002607E+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] -14405.253398
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 = 1353.64180123
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400667.42289950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.13206004
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00976787
eigenvalues EBANDS = -2179.81863697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.42929284 eV
energy without entropy = -427.43906071 energy(sigma->0) = -427.43254880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.8504079E+01 (-0.8405101E+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] -14405.253398
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 = 1353.64180123
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400667.42289950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.13206004
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01186846
eigenvalues EBANDS = -2188.32481684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.93337212 eV
energy without entropy = -435.94524058 energy(sigma->0) = -435.93732828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11152
total energy-change (2. order) :-0.2901006E+00 (-0.2893039E+00)
number of electron 674.0000008 magnetization 69.8724129
augmentation part 188.3603761 magnetization 53.6382953
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14405.253398
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) = 0.99172E+01 rms(broyden)= 0.99168E+01
rms(prec ) = 0.99928E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64180123
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400667.42289950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.13206004
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01188349
eigenvalues EBANDS = -2188.61493251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.22347276 eV
energy without entropy = -436.23535625 energy(sigma->0) = -436.22743392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9713
total energy-change (2. order) : 0.4728456E+02 (-0.1104716E+02)
number of electron 674.0000009 magnetization 67.0827968
augmentation part 199.3726033 magnetization 50.5379069
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.800177 electrons x Angstroem
Tr[quadrupol] -14392.555536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018732 eV
added-field ion interaction 37.949926 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71778E+01 rms(broyden)= 0.71771E+01
rms(prec ) = 0.76754E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9140
0.9140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.58341978
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -399812.04765408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62635291
PAW double counting = 52046.06260163 -50337.80341533
entropy T*S EENTRO = 0.01850490
eigenvalues EBANDS = -2949.55541094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.93891033 eV
energy without entropy = -388.95741522 energy(sigma->0) = -388.94507863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11247
total energy-change (2. order) :-0.3907756E+03 (-0.4146361E+02)
number of electron 674.0000008 magnetization 65.5173049
augmentation part 182.0064247 magnetization 47.4555954
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.255007 electrons x Angstroem
Tr[quadrupol] -14404.468582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.144613 eV
added-field ion interaction -240.667867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14614E+02 rms(broyden)= 0.14614E+02
rms(prec ) = 0.19597E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6134
1.0742 0.1527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1111.83974543
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400660.01862788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.88930079
PAW double counting = 55995.71988800 -54320.84917014
entropy T*S EENTRO = -0.00575935
eigenvalues EBANDS = -2171.46658771
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -779.71452005 eV
energy without entropy = -779.70876071 energy(sigma->0) = -779.71260027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10063
total energy-change (2. order) : 0.2826936E+03 (-0.1116908E+02)
number of electron 674.0000008 magnetization 62.7417202
augmentation part 196.1059308 magnetization 50.3723005
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 2.435680 electrons x Angstroem
Tr[quadrupol] -14407.832389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.173558 eV
added-field ion interaction 93.715303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90748E+01 rms(broyden)= 0.90745E+01
rms(prec ) = 0.10275E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6312
1.4042 0.3287 0.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1447.19397035
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400382.04032505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.98401904
PAW double counting = 57934.85965050 -56284.40130059
entropy T*S EENTRO = -0.02368739
eigenvalues EBANDS = -2477.76996284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.02094519 eV
energy without entropy = -496.99725780 energy(sigma->0) = -497.01304939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10186
total energy-change (2. order) : 0.8254989E+02 (-0.6649793E+01)
number of electron 674.0000009 magnetization 60.3443235
augmentation part 200.8049491 magnetization 48.5356089
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.242867 electrons x Angstroem
Tr[quadrupol] -14385.834444
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001726 eV
added-field ion interaction -10.793786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55551E+01 rms(broyden)= 0.55550E+01
rms(prec ) = 0.73049E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7069
1.6904 0.6330 0.3825 0.1219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.85671357
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -399763.98061706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.33362791
PAW double counting = 60624.51767893 -59003.14600416
entropy T*S EENTRO = -0.00814729
eigenvalues EBANDS = -2884.22099622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.47105351 eV
energy without entropy = -414.46290623 energy(sigma->0) = -414.46833775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10346
total energy-change (2. order) : 0.1726291E+02 (-0.4107620E+01)
number of electron 674.0000009 magnetization 58.5999763
augmentation part 199.9216749 magnetization 43.8945179
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -2.404270 electrons x Angstroem
Tr[quadrupol] -14411.379247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.169110 eV
added-field ion interaction -92.506784 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43208E+01 rms(broyden)= 0.43202E+01
rms(prec ) = 0.62169E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6934
1.8376 0.6203 0.5163 0.3669 0.1257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1260.97633079
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400413.48597351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.07625945
PAW double counting = 61097.70113649 -59469.21275272
entropy T*S EENTRO = -0.02740252
eigenvalues EBANDS = -2143.41243113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.20814235 eV
energy without entropy = -397.18073983 energy(sigma->0) = -397.19900818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10338
total energy-change (2. order) : 0.4308246E+01 (-0.2501814E+01)
number of electron 674.0000009 magnetization 56.8909272
augmentation part 199.2943240 magnetization 40.9557952
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.671971 electrons x Angstroem
Tr[quadrupol] -14424.523890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013210 eV
added-field ion interaction -27.859698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47046E+01 rms(broyden)= 0.47043E+01
rms(prec ) = 0.59719E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6751
2.1350 0.7244 0.4302 0.4302 0.1277 0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.77931701
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400643.97912991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69586296
PAW double counting = 61564.72767017 -59937.77881803
entropy T*S EENTRO = -0.00864231
eigenvalues EBANDS = -1974.51284735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.89989667 eV
energy without entropy = -392.89125436 energy(sigma->0) = -392.89701590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9962
total energy-change (2. order) : 0.1641741E+02 (-0.7785688E+00)
number of electron 674.0000009 magnetization 55.8944462
augmentation part 200.3892087 magnetization 39.7415638
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.006765 electrons x Angstroem
Tr[quadrupol] -14416.604037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.300654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30073E+01 rms(broyden)= 0.30064E+01
rms(prec ) = 0.38316E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6377
2.0738 0.6121 0.6121 0.3898 0.3898 0.1267 0.2600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.35157036
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400453.40026619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03433326
PAW double counting = 62291.34262557 -60673.50513135
entropy T*S EENTRO = 0.01035194
eigenvalues EBANDS = -2166.49266085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.48248646 eV
energy without entropy = -376.49283840 energy(sigma->0) = -376.48593711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10159
total energy-change (2. order) : 0.6006010E+00 (-0.3330717E+00)
number of electron 674.0000009 magnetization 55.2640575
augmentation part 200.8199090 magnetization 39.2487355
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.213382 electrons x Angstroem
Tr[quadrupol] -14411.308354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001332 eV
added-field ion interaction 6.300137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24557E+01 rms(broyden)= 0.24557E+01
rms(prec ) = 0.31828E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6000
2.0901 0.5831 0.4820 0.4820 0.4069 0.4069 0.1270 0.2221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.95103019
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400334.47621995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.37850921
PAW double counting = 62127.63421191 -60508.96947246
entropy T*S EENTRO = -0.00011214
eigenvalues EBANDS = -2290.57652297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.88188542 eV
energy without entropy = -375.88177328 energy(sigma->0) = -375.88184804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10134
total energy-change (2. order) : 0.1457100E+01 (-0.1361652E+00)
number of electron 674.0000009 magnetization 53.8616322
augmentation part 200.9077829 magnetization 38.1514397
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.245258 electrons x Angstroem
Tr[quadrupol] -14408.675724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001760 eV
added-field ion interaction 9.436568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16545E+01 rms(broyden)= 0.16545E+01
rms(prec ) = 0.20118E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6186
2.1319 0.7125 0.7125 0.6072 0.4218 0.4218 0.1269 0.2395 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.08703395
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400273.57754356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.84131014
PAW double counting = 62139.73438848 -60521.26065309
entropy T*S EENTRO = -0.01381821
eigenvalues EBANDS = -2351.41219391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.42478540 eV
energy without entropy = -374.41096719 energy(sigma->0) = -374.42017933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10465
total energy-change (2. order) :-0.2570889E+01 (-0.1294770E+00)
number of electron 674.0000009 magnetization 52.0981521
augmentation part 201.0402975 magnetization 36.3326474
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.343369 electrons x Angstroem
Tr[quadrupol] -14402.757057
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003449 eV
added-field ion interaction 10.138030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12018E+01 rms(broyden)= 0.12017E+01
rms(prec ) = 0.12959E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6244
2.1097 0.8770 0.8770 0.5447 0.5447 0.3640 0.3640 0.1269 0.2381 0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.78680610
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400164.24340595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.84942682
PAW double counting = 62217.53238945 -60599.91630672
entropy T*S EENTRO = -0.00708198
eigenvalues EBANDS = -2460.17419339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.99567486 eV
energy without entropy = -376.98859288 energy(sigma->0) = -376.99331420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10437
total energy-change (2. order) :-0.5044010E+01 (-0.1097849E+00)
number of electron 674.0000009 magnetization 49.2552734
augmentation part 201.0352479 magnetization 33.8288329
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.448769 electrons x Angstroem
Tr[quadrupol] -14400.931630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005892 eV
added-field ion interaction 26.639533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13181E+01 rms(broyden)= 0.13181E+01
rms(prec ) = 0.15760E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6509
1.9667 1.1155 1.1155 0.6540 0.6540 0.3685 0.3685 0.3568 0.1269 0.2483
0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.28586647
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400122.95853540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.91437805
PAW double counting = 62169.47527392 -60550.58708817
entropy T*S EENTRO = -0.01168196
eigenvalues EBANDS = -2521.33458807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.03968437 eV
energy without entropy = -382.02800240 energy(sigma->0) = -382.03579038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11277
total energy-change (2. order) :-0.5375738E+01 (-0.1967400E+00)
number of electron 674.0000009 magnetization 46.8375856
augmentation part 200.6579619 magnetization 32.0334189
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.582230 electrons x Angstroem
Tr[quadrupol] -14401.207812
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009917 eV
added-field ion interaction 39.773434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10070E+01 rms(broyden)= 0.10069E+01
rms(prec ) = 0.11166E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6705
1.7992 1.7992 0.9780 0.6819 0.6819 0.5811 0.3672 0.3672 0.1269 0.2536
0.2265 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.41574219
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400136.44489027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.76534767
PAW double counting = 62044.40666520 -60422.42105327
entropy T*S EENTRO = -0.00325573
eigenvalues EBANDS = -2526.31066933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.41542274 eV
energy without entropy = -387.41216701 energy(sigma->0) = -387.41433750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10662
total energy-change (2. order) :-0.3640536E+01 (-0.9553128E-01)
number of electron 674.0000009 magnetization 44.7277618
augmentation part 200.5029681 magnetization 30.3228694
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.708038 electrons x Angstroem
Tr[quadrupol] -14401.216719
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014666 eV
added-field ion interaction 52.592747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68879E+00 rms(broyden)= 0.68876E+00
rms(prec ) = 0.72760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6728
1.9627 1.9627 0.6668 0.6668 0.8512 0.7126 0.3811 0.3811 0.3713 0.1269
0.2406 0.2406 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.23030590
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400135.13807461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.25762527
PAW double counting = 62027.83778399 -60404.91734311
entropy T*S EENTRO = -0.00964659
eigenvalues EBANDS = -2542.49330037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.05595872 eV
energy without entropy = -391.04631213 energy(sigma->0) = -391.05274319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10464
total energy-change (2. order) :-0.3090307E+01 (-0.4863402E-01)
number of electron 674.0000009 magnetization 41.6136477
augmentation part 200.4940406 magnetization 27.8337594
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.777672 electrons x Angstroem
Tr[quadrupol] -14400.289531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017693 eV
added-field ion interaction 55.444825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65459E+00 rms(broyden)= 0.65458E+00
rms(prec ) = 0.72510E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7073
2.1265 2.1265 0.8575 0.8575 0.6988 0.6988 0.6673 0.3850 0.3850 0.1269
0.3163 0.2463 0.2271 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.07935740
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400117.72135824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.00929141
PAW double counting = 62056.09047872 -60433.45388198
entropy T*S EENTRO = -0.01357700
eigenvalues EBANDS = -2563.31326686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.14626575 eV
energy without entropy = -394.13268875 energy(sigma->0) = -394.14174009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11484
total energy-change (2. order) :-0.3623626E+01 (-0.9812792E-01)
number of electron 674.0000009 magnetization 38.2026423
augmentation part 200.4987456 magnetization 25.4887684
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.796601 electrons x Angstroem
Tr[quadrupol] -14399.692497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018565 eV
added-field ion interaction 56.794385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71998E+00 rms(broyden)= 0.71998E+00
rms(prec ) = 0.84300E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7294
2.2898 2.2898 1.0563 1.0563 0.6861 0.6861 0.6386 0.3763 0.3763 0.4108
0.1269 0.2964 0.2424 0.2260 0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.42804609
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400103.99247599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.51794108
PAW double counting = 62051.92902023 -60429.49305245
entropy T*S EENTRO = -0.01724423
eigenvalues EBANDS = -2579.31881693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.76989139 eV
energy without entropy = -397.75264716 energy(sigma->0) = -397.76414332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11974
total energy-change (2. order) :-0.3045000E+01 (-0.1117014E+00)
number of electron 674.0000009 magnetization 35.0100927
augmentation part 200.4291282 magnetization 23.6373121
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.799913 electrons x Angstroem
Tr[quadrupol] -14399.610586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018719 eV
added-field ion interaction 49.870620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69318E+00 rms(broyden)= 0.69317E+00
rms(prec ) = 0.80094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7538
2.4931 2.4931 1.2241 1.2241 0.6672 0.6672 0.6077 0.6077 0.3772 0.3772
0.1269 0.3227 0.1826 0.2379 0.2368 0.2155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.50412615
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400109.08803955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.41877065
PAW double counting = 62014.76630591 -60392.18482542
entropy T*S EENTRO = -0.01733404
eigenvalues EBANDS = -2568.39058555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.81489105 eV
energy without entropy = -400.79755701 energy(sigma->0) = -400.80911304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11797
total energy-change (2. order) :-0.2731109E+01 (-0.8719702E-01)
number of electron 674.0000009 magnetization 29.3057955
augmentation part 200.3328575 magnetization 19.0985324
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.733443 electrons x Angstroem
Tr[quadrupol] -14400.271017
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015738 eV
added-field ion interaction 43.538219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59253E+00 rms(broyden)= 0.59252E+00
rms(prec ) = 0.68204E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8296
3.7660 2.4076 1.3772 1.3772 0.6715 0.6715 0.6868 0.6868 0.3794 0.3794
0.4208 0.1269 0.2974 0.2453 0.2270 0.1826 0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.17470659
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400125.15010337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.35384662
PAW double counting = 61947.65136360 -60324.66275613
entropy T*S EENTRO = -0.01573879
eigenvalues EBANDS = -2547.07400927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.54599995 eV
energy without entropy = -403.53026116 energy(sigma->0) = -403.54075368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12949
total energy-change (2. order) :-0.4173105E+01 (-0.1963140E+00)
number of electron 674.0000009 magnetization 26.0569547
augmentation part 200.1160197 magnetization 18.1171305
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.521548 electrons x Angstroem
Tr[quadrupol] -14401.836687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007958 eV
added-field ion interaction 24.735425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61811E+00 rms(broyden)= 0.61810E+00
rms(prec ) = 0.72871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8578
4.4998 2.4956 1.4290 1.4290 0.6782 0.6782 0.6872 0.6872 0.5397 0.3798
0.3798 0.1269 0.2975 0.2897 0.2390 0.2294 0.1826 0.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.37969218
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400164.38945620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.20337576
PAW double counting = 61821.05586798 -60197.35480790
entropy T*S EENTRO = -0.02186216
eigenvalues EBANDS = -2490.76860524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.71910478 eV
energy without entropy = -407.69724262 energy(sigma->0) = -407.71181739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11795
total energy-change (2. order) :-0.1996132E+01 (-0.6292236E-01)
number of electron 674.0000009 magnetization 25.0853428
augmentation part 200.0033456 magnetization 18.6965604
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.327176 electrons x Angstroem
Tr[quadrupol] -14403.340311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003132 eV
added-field ion interaction 13.564615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64557E+00 rms(broyden)= 0.64556E+00
rms(prec ) = 0.77749E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8134
4.4850 2.4824 1.4251 1.4251 0.6776 0.6776 0.6897 0.6897 0.5382 0.3797
0.3797 0.1269 0.3022 0.2868 0.2399 0.2290 0.1826 0.1924 0.0443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.21370866
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400194.85629352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.65401702
PAW double counting = 61737.36341171 -60113.26694069
entropy T*S EENTRO = -0.02196471
eigenvalues EBANDS = -2449.97786562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.71523637 eV
energy without entropy = -409.69327166 energy(sigma->0) = -409.70791480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10557
total energy-change (2. order) :-0.2989620E+00 (-0.7426370E-02)
number of electron 674.0000009 magnetization 24.2804514
augmentation part 199.9794721 magnetization 18.3338481
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.293874 electrons x Angstroem
Tr[quadrupol] -14404.636947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002527 eV
added-field ion interaction 23.582405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60198E+00 rms(broyden)= 0.60198E+00
rms(prec ) = 0.71577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7901
4.4730 2.4746 1.4216 1.4216 0.6778 0.6778 0.6935 0.6935 0.5484 0.3797
0.3797 0.2683 0.3023 0.2927 0.2397 0.2292 0.1269 0.1826 0.1925 0.1272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.23210355
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400206.43982516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.40506599
PAW double counting = 61710.87779298 -60086.68287941
entropy T*S EENTRO = -0.02286402
eigenvalues EBANDS = -2448.56028313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.01419841 eV
energy without entropy = -409.99133438 energy(sigma->0) = -410.00657707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10751
total energy-change (2. order) :-0.4339594E+00 (-0.4235813E-02)
number of electron 674.0000009 magnetization 23.6731810
augmentation part 199.9661772 magnetization 18.1348096
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.273235 electrons x Angstroem
Tr[quadrupol] -14405.422765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002184 eV
added-field ion interaction 27.632867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59307E+00 rms(broyden)= 0.59307E+00
rms(prec ) = 0.69600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7881
4.4553 2.4644 1.4153 1.4153 0.7289 0.6791 0.6791 0.6953 0.6953 0.5647
0.3798 0.3798 0.1269 0.2952 0.2952 0.2389 0.2292 0.1826 0.1921 0.2186
0.2186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.28290808
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400214.69554439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.00346980
PAW double counting = 61694.34174522 -60070.13243080
entropy T*S EENTRO = -0.02213474
eigenvalues EBANDS = -2444.40286180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.44815784 eV
energy without entropy = -410.42602309 energy(sigma->0) = -410.44077959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10593
total energy-change (2. order) :-0.3469333E+00 (-0.1921888E-02)
number of electron 674.0000009 magnetization 25.3511867
augmentation part 199.9608963 magnetization 20.1164188
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.193108 electrons x Angstroem
Tr[quadrupol] -14405.171240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001091 eV
added-field ion interaction 13.191640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63274E+00 rms(broyden)= 0.63274E+00
rms(prec ) = 0.76050E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8317
4.4128 2.4118 1.9996 1.3909 1.3909 0.6829 0.6829 0.6908 0.6908 0.5226
0.5226 0.4455 0.3779 0.3779 0.1269 0.3036 0.2614 0.2418 0.2280 0.1826
0.1927 0.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.84277411
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400219.69033742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.72516105
PAW double counting = 61683.78263351 -60059.58092578
entropy T*S EENTRO = -0.01923008
eigenvalues EBANDS = -2425.03185729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.79509111 eV
energy without entropy = -410.77586102 energy(sigma->0) = -410.78868108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11577
total energy-change (2. order) : 0.6607551E+00 (-0.5653514E-02)
number of electron 674.0000009 magnetization 28.6548274
augmentation part 199.9888416 magnetization 22.5377801
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.288369 electrons x Angstroem
Tr[quadrupol] -14404.574003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002433 eV
added-field ion interaction 27.442570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68143E+00 rms(broyden)= 0.68142E+00
rms(prec ) = 0.84062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9374
4.6521 4.0907 2.4353 1.3896 1.3896 0.8436 0.8436 0.6783 0.6783 0.6513
0.6513 0.4889 0.3788 0.3788 0.1269 0.3109 0.3109 0.2449 0.2449 0.2265
0.1826 0.1930 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.09236232
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400202.98319952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.42720222
PAW double counting = 61712.34341780 -60088.22743111
entropy T*S EENTRO = -0.02026646
eigenvalues EBANDS = -2455.94311205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.13433601 eV
energy without entropy = -410.11406955 energy(sigma->0) = -410.12758052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13983
total energy-change (2. order) : 0.6704775E+00 (-0.1658782E-01)
number of electron 674.0000009 magnetization 32.1173636
augmentation part 200.0381140 magnetization 24.2825998
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.318192 electrons x Angstroem
Tr[quadrupol] -14402.079371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002962 eV
added-field ion interaction 20.787028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88276E+00 rms(broyden)= 0.88275E+00
rms(prec ) = 0.11578E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0356
6.5198 4.8655 2.5053 1.4117 1.4117 0.9328 0.9328 0.6739 0.6739 0.6562
0.6562 0.5512 0.3787 0.3787 0.1269 0.3116 0.3116 0.2885 0.2542 0.2423
0.2274 0.1826 0.1930 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.43629148
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400175.83361719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.59042306
PAW double counting = 61738.96412709 -60114.92242836
entropy T*S EENTRO = -0.02854898
eigenvalues EBANDS = -2476.84679644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.46385855 eV
energy without entropy = -409.43530957 energy(sigma->0) = -409.45434222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12988
total energy-change (2. order) : 0.1349950E+01 (-0.9722988E-02)
number of electron 674.0000009 magnetization 31.2415268
augmentation part 200.0309400 magnetization 21.7376478
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.391712 electrons x Angstroem
Tr[quadrupol] -14400.725097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004489 eV
added-field ion interaction 19.746423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87125E+00 rms(broyden)= 0.87124E+00
rms(prec ) = 0.11429E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9903
6.3737 4.8837 2.5039 1.4109 1.4109 0.9339 0.9339 0.6741 0.6741 0.6540
0.6540 0.5524 0.3787 0.3787 0.1269 0.3124 0.3124 0.2882 0.2534 0.2426
0.2273 0.1826 0.1930 0.1676 0.0353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.39415979
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400161.31860818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.20158501
PAW double counting = 61762.39978675 -60138.26778106
entropy T*S EENTRO = -0.01605613
eigenvalues EBANDS = -2490.68368573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.11390875 eV
energy without entropy = -408.09785262 energy(sigma->0) = -408.10855671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10279
total energy-change (2. order) :-0.5415243E+00 (-0.8258674E-03)
number of electron 674.0000009 magnetization 24.8860182
augmentation part 200.0307091 magnetization 15.7370260
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.349568 electrons x Angstroem
Tr[quadrupol] -14400.716307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003575 eV
added-field ion interaction 14.492987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90309E+00 rms(broyden)= 0.90309E+00
rms(prec ) = 0.11902E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9358
5.5548 2.4792 2.4792 2.4760 1.4109 1.4109 0.9923 0.9923 0.6750 0.6750
0.6316 0.6316 0.5658 0.3785 0.3785 0.3455 0.3455 0.1269 0.3016 0.2512
0.2435 0.2274 0.1826 0.2141 0.1930 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.14163752
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400165.10327236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.67430096
PAW double counting = 61752.73742570 -60128.59121685
entropy T*S EENTRO = -0.02172292
eigenvalues EBANDS = -2481.66927587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.65543301 eV
energy without entropy = -408.63371009 energy(sigma->0) = -408.64819204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15407
total energy-change (2. order) :-0.1540847E+01 (-0.3148400E-01)
number of electron 674.0000009 magnetization 21.6356022
augmentation part 199.9682029 magnetization 15.6412538
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.117730 electrons x Angstroem
Tr[quadrupol] -14403.428933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000405 eV
added-field ion interaction 4.529785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98984E+00 rms(broyden)= 0.98983E+00
rms(prec ) = 0.12933E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9615
5.6774 3.1177 3.1177 2.4863 1.4108 1.4108 1.0094 1.0094 0.6748 0.6748
0.6357 0.6357 0.5343 0.3785 0.3785 0.3701 0.3701 0.3025 0.1269 0.2568
0.2410 0.2263 0.2322 0.1826 0.1930 0.1674 0.1390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.18160487
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400205.72935990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.09910517
PAW double counting = 61671.12775516 -60046.77760247
entropy T*S EENTRO = -0.01699917
eigenvalues EBANDS = -2431.25747458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.19628012 eV
energy without entropy = -410.17928095 energy(sigma->0) = -410.19061373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12872
total energy-change (2. order) :-0.3316566E-02 (-0.5029780E-02)
number of electron 674.0000009 magnetization 5.2265896
augmentation part 199.9303180 magnetization 0.3772300
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.026920 electrons x Angstroem
Tr[quadrupol] -14404.823330
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 0.955438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91518E+00 rms(broyden)= 0.91518E+00
rms(prec ) = 0.12011E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1198
7.6426 4.5897 4.5897 2.3857 1.4033 1.4033 1.0014 1.0014 0.6747 0.6747
0.6802 0.6802 0.4710 0.4560 0.4560 0.3784 0.3784 0.1269 0.3130 0.3130
0.2868 0.2457 0.2457 0.2272 0.1931 0.1826 0.1677 0.1853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.60764246
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400226.74916622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.96117986
PAW double counting = 61634.75597948 -60010.20454190
entropy T*S EENTRO = -0.00421387
eigenvalues EBANDS = -2406.74316730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.19959669 eV
energy without entropy = -410.19538282 energy(sigma->0) = -410.19819206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17085
total energy-change (2. order) :-0.1359804E+01 (-0.9661414E-01)
number of electron 674.0000009 magnetization 3.5641898
augmentation part 199.8581616 magnetization 2.9339494
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.369010 electrons x Angstroem
Tr[quadrupol] -14411.444577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003984 eV
added-field ion interaction -10.895081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71562E+00 rms(broyden)= 0.71559E+00
rms(prec ) = 0.88176E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1295
10.3874 3.7549 3.7549 2.2573 1.4670 1.4670 0.8272 0.8272 0.6726 0.6726
0.7349 0.6228 0.6228 0.5592 0.5592 0.3784 0.3784 0.3478 0.3478 0.1269
0.2990 0.2549 0.2429 0.2429 0.2270 0.1931 0.1826 0.1676 0.1790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.75316061
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400316.22607401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.47200855
PAW double counting = 61501.64953131 -59876.77867522
entropy T*S EENTRO = 0.00366855
eigenvalues EBANDS = -2305.60971088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.55940029 eV
energy without entropy = -411.56306884 energy(sigma->0) = -411.56062314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15499
total energy-change (2. order) :-0.1824027E+01 (-0.2642526E-01)
number of electron 674.0000009 magnetization 9.7013183
augmentation part 199.8705907 magnetization 9.4737285
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.466009 electrons x Angstroem
Tr[quadrupol] -14413.284446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006353 eV
added-field ion interaction -12.368605 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54864E+00 rms(broyden)= 0.54863E+00
rms(prec ) = 0.66209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1147
10.4768 3.3698 3.3698 2.2177 1.5786 1.5786 0.9277 0.9277 0.8918 0.8918
0.6762 0.6762 0.6020 0.6020 0.5574 0.5574 0.3785 0.3785 0.1269 0.3550
0.3083 0.3041 0.2496 0.2443 0.2443 0.2270 0.1931 0.1826 0.1676 0.1794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.27726673
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400338.77104655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58993023
PAW double counting = 61507.71219118 -59883.35825276
entropy T*S EENTRO = 0.00389882
eigenvalues EBANDS = -2281.01410543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.38342698 eV
energy without entropy = -413.38732581 energy(sigma->0) = -413.38472659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15722
total energy-change (2. order) :-0.8244725E+00 (-0.2971869E-01)
number of electron 674.0000009 magnetization 7.2678183
augmentation part 199.8737278 magnetization 5.8858134
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.402266 electrons x Angstroem
Tr[quadrupol] -14412.404378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004734 eV
added-field ion interaction -9.476548 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44151E+00 rms(broyden)= 0.44150E+00
rms(prec ) = 0.50603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1790
12.5978 3.5331 3.5331 2.1374 1.6393 1.6393 0.9922 0.9922 0.9990 0.9990
0.6754 0.6754 0.5909 0.5909 0.5400 0.5400 0.3785 0.3785 0.3906 0.1269
0.3292 0.3189 0.2776 0.2444 0.2444 0.2266 0.2353 0.1932 0.1826 0.1676
0.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.17094358
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400324.53348477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75148812
PAW double counting = 61575.95537766 -59952.15455659
entropy T*S EENTRO = 0.01266998
eigenvalues EBANDS = -2297.58702824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.20789946 eV
energy without entropy = -414.22056944 energy(sigma->0) = -414.21212279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14964
total energy-change (2. order) :-0.1172129E+01 (-0.1439905E-01)
number of electron 674.0000009 magnetization 2.2051564
augmentation part 199.8935215 magnetization 1.2183624
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.495958 electrons x Angstroem
Tr[quadrupol] -14414.240320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007196 eV
added-field ion interaction -10.203992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36110E+00 rms(broyden)= 0.36109E+00
rms(prec ) = 0.38898E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2483
15.7097 3.3864 3.3864 1.9811 1.7302 1.7302 1.0886 1.0886 1.0006 1.0006
0.6749 0.6749 0.5484 0.5484 0.5738 0.5738 0.5401 0.3784 0.3784 0.1269
0.3406 0.3248 0.2925 0.2480 0.2429 0.2429 0.2270 0.1931 0.1676 0.1826
0.1849 0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.44103693
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400341.94799330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.51190756
PAW double counting = 61580.75993449 -59957.43264969
entropy T*S EENTRO = 0.00845824
eigenvalues EBANDS = -2278.89741384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.38002882 eV
energy without entropy = -415.38848706 energy(sigma->0) = -415.38284823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14494
total energy-change (2. order) :-0.5598085E+00 (-0.1140755E-01)
number of electron 674.0000009 magnetization 2.2078578
augmentation part 199.8675551 magnetization 2.0394998
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.620969 electrons x Angstroem
Tr[quadrupol] -14416.638220
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011281 eV
added-field ion interaction -12.775994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31350E+00 rms(broyden)= 0.31332E+00
rms(prec ) = 0.35668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2469
16.4797 3.3400 3.3400 2.0030 1.7830 1.7830 1.0962 1.0962 1.0061 1.0061
0.6745 0.6745 0.6380 0.5927 0.5927 0.5210 0.5210 0.3784 0.3784 0.3463
0.3463 0.1269 0.2916 0.2916 0.2453 0.2453 0.2267 0.2343 0.1932 0.1826
0.1783 0.1674 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.86495040
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400363.24243272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.82896726
PAW double counting = 61564.09973676 -59941.22208869
entropy T*S EENTRO = 0.00521806
eigenvalues EBANDS = -2254.45087917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.93983730 eV
energy without entropy = -415.94505536 energy(sigma->0) = -415.94157666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11784
total energy-change (2. order) :-0.2836142E+00 (-0.2689373E-02)
number of electron 674.0000009 magnetization 1.8082286
augmentation part 200.0123036 magnetization 1.7600265
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.575737 electrons x Angstroem
Tr[quadrupol] -14416.160874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009697 eV
added-field ion interaction -11.845370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27965E+00 rms(broyden)= 0.27952E+00
rms(prec ) = 0.33328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2830
17.9895 3.3056 3.3056 2.0819 2.0819 1.5974 1.2197 1.2197 0.9769 0.9769
0.6756 0.6756 0.6981 0.6981 0.6134 0.5219 0.5219 0.4691 0.3786 0.3786
0.1269 0.3450 0.3266 0.3120 0.2792 0.2270 0.2435 0.2435 0.2437 0.1932
0.1826 0.1792 0.1676 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.79715811
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400345.31994301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.48489179
PAW double counting = 61558.33197635 -59935.54927512
entropy T*S EENTRO = 0.00465960
eigenvalues EBANDS = -2273.14961005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22345155 eV
energy without entropy = -416.22811114 energy(sigma->0) = -416.22500474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12368
total energy-change (2. order) :-0.2352648E+00 (-0.4178212E-02)
number of electron 674.0000009 magnetization 1.9345943
augmentation part 200.0314943 magnetization 1.9708327
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.595244 electrons x Angstroem
Tr[quadrupol] -14415.767368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010366 eV
added-field ion interaction -31.782557 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25574E+00 rms(broyden)= 0.25573E+00
rms(prec ) = 0.32767E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2858
18.1291 3.4505 3.4505 2.1888 2.1888 1.4609 1.3438 1.3438 0.9819 0.9819
0.6766 0.6766 0.7355 0.7355 0.6114 0.5619 0.5619 0.4671 0.4671 0.3785
0.3785 0.1269 0.3400 0.3400 0.2903 0.2903 0.2449 0.2449 0.2269 0.2379
0.1932 0.1826 0.1789 0.1675 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.85930265
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400342.79455142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.16003432
PAW double counting = 61592.04452293 -59969.68648946
entropy T*S EENTRO = 0.00396049
eigenvalues EBANDS = -2255.22218660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45871631 eV
energy without entropy = -416.46267679 energy(sigma->0) = -416.46003647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11598
total energy-change (2. order) :-0.1652539E+00 (-0.2155721E-02)
number of electron 674.0000009 magnetization 1.7279703
augmentation part 200.0366947 magnetization 1.7284781
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.578144 electrons x Angstroem
Tr[quadrupol] -14415.077413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009779 eV
added-field ion interaction -41.219260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24249E+00 rms(broyden)= 0.24248E+00
rms(prec ) = 0.31484E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3020
18.9068 3.4815 3.4815 2.2578 2.2578 1.5079 1.5079 1.4394 1.0073 1.0073
0.7961 0.7961 0.6755 0.6755 0.6540 0.5529 0.5529 0.5313 0.5313 0.3785
0.3785 0.3478 0.3443 0.1269 0.2992 0.2992 0.2479 0.2424 0.2424 0.2274
0.2274 0.1932 0.1826 0.1790 0.1675 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.42318693
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400334.75634649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92540047
PAW double counting = 61615.22119184 -59993.05669828
entropy T*S EENTRO = 0.00222286
eigenvalues EBANDS = -2253.55961833
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62397021 eV
energy without entropy = -416.62619307 energy(sigma->0) = -416.62471116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11548
total energy-change (2. order) :-0.9191381E-01 (-0.1930901E-02)
number of electron 674.0000009 magnetization 1.3914539
augmentation part 200.0612667 magnetization 1.3864525
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.569729 electrons x Angstroem
Tr[quadrupol] -14414.283594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009496 eV
added-field ion interaction -44.019050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20154E+00 rms(broyden)= 0.20154E+00
rms(prec ) = 0.24882E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2984
19.7460 3.3884 3.3884 2.2692 2.2692 1.5684 1.5684 1.4510 1.0082 1.0082
0.8137 0.8137 0.6751 0.6751 0.6348 0.5834 0.5834 0.5243 0.5243 0.3785
0.3785 0.3864 0.1269 0.3302 0.3302 0.2966 0.2794 0.2446 0.2446 0.2375
0.2270 0.1826 0.1931 0.1977 0.1789 0.1675 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.62367984
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400313.92891729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71486140
PAW double counting = 61620.92013336 -59998.80369399
entropy T*S EENTRO = 0.00292189
eigenvalues EBANDS = -2271.42156004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71588402 eV
energy without entropy = -416.71880591 energy(sigma->0) = -416.71685798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10663
total energy-change (2. order) :-0.9606328E-01 (-0.6619794E-03)
number of electron 674.0000009 magnetization 0.9729216
augmentation part 200.0818397 magnetization 1.0118553
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.559252 electrons x Angstroem
Tr[quadrupol] -14413.945661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009150 eV
added-field ion interaction -43.209540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16931E+00 rms(broyden)= 0.16931E+00
rms(prec ) = 0.20787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3065
20.7686 3.2508 3.2508 2.3525 2.3525 1.5770 1.5770 1.3995 1.0047 1.0047
0.9106 0.9106 0.6752 0.6752 0.6945 0.6945 0.5356 0.5356 0.5232 0.5232
0.3785 0.3785 0.3465 0.3465 0.1269 0.3036 0.2914 0.2480 0.2455 0.2455
0.2269 0.2358 0.1932 0.1826 0.1789 0.1675 0.1705 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.43353590
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400301.44653183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55476056
PAW double counting = 61619.40372543 -59997.29650362
entropy T*S EENTRO = 0.00224464
eigenvalues EBANDS = -2284.63986918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81194729 eV
energy without entropy = -416.81419194 energy(sigma->0) = -416.81269551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10578
total energy-change (2. order) :-0.1016327E+00 (-0.5749349E-03)
number of electron 674.0000009 magnetization 1.0164850
augmentation part 200.1087956 magnetization 1.1081413
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.532171 electrons x Angstroem
Tr[quadrupol] -14413.475574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008285 eV
added-field ion interaction -41.117172 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13908E+00 rms(broyden)= 0.13908E+00
rms(prec ) = 0.16981E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3029
21.0398 3.2068 3.2068 2.4922 2.4922 1.5674 1.5674 1.3388 1.0104 1.0104
1.0595 1.0595 0.6757 0.6757 0.7214 0.7214 0.5460 0.5460 0.5285 0.5285
0.3785 0.3785 0.3988 0.1269 0.3515 0.3342 0.3029 0.3008 0.2494 0.2431
0.2431 0.2269 0.2303 0.1932 0.1826 0.1790 0.1675 0.1675 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.52676863
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400285.39574902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37419062
PAW double counting = 61622.68856966 -60000.64612862
entropy T*S EENTRO = 0.00242294
eigenvalues EBANDS = -2302.64034503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91358000 eV
energy without entropy = -416.91600295 energy(sigma->0) = -416.91438765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10686
total energy-change (2. order) :-0.9810898E-01 (-0.4856198E-03)
number of electron 674.0000009 magnetization 1.5976273
augmentation part 200.1284445 magnetization 1.6480044
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.496575 electrons x Angstroem
Tr[quadrupol] -14412.905333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007214 eV
added-field ion interaction -36.885389 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10436E+00 rms(broyden)= 0.10436E+00
rms(prec ) = 0.12248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2919
20.8550 3.2051 3.2051 2.5313 2.5313 1.6659 1.6659 1.3705 1.1465 1.1465
1.0325 1.0325 0.6758 0.6758 0.7424 0.7424 0.5536 0.5536 0.5428 0.5428
0.5408 0.3785 0.3785 0.1269 0.3536 0.3422 0.3191 0.2963 0.2810 0.2446
0.2446 0.2403 0.2269 0.2321 0.1932 0.1826 0.1790 0.1675 0.1675 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.75962249
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400267.54494661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20004521
PAW double counting = 61631.47369192 -60009.51166047
entropy T*S EENTRO = 0.00206474
eigenvalues EBANDS = -2324.56719706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01168898 eV
energy without entropy = -417.01375372 energy(sigma->0) = -417.01237723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11068
total energy-change (2. order) :-0.1260711E+00 (-0.5342209E-03)
number of electron 674.0000009 magnetization 1.9448686
augmentation part 200.1426215 magnetization 1.8447962
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.443614 electrons x Angstroem
Tr[quadrupol] -14412.077153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005757 eV
added-field ion interaction -31.627859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79560E-01 rms(broyden)= 0.79558E-01
rms(prec ) = 0.87794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2859
20.9245 3.1806 3.1806 2.4738 2.4738 1.8807 1.8807 1.3682 1.2350 1.2350
1.0361 1.0361 0.6756 0.6756 0.7830 0.7830 0.5433 0.5433 0.5693 0.5693
0.5524 0.3785 0.3785 0.4338 0.3444 0.3444 0.1269 0.3053 0.2900 0.2801
0.2442 0.2442 0.2429 0.2269 0.2299 0.1932 0.1826 0.1790 0.1675 0.1675
0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.01860965
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400245.47145017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00051699
PAW double counting = 61641.24562374 -60019.34265152
entropy T*S EENTRO = 0.00181683
eigenvalues EBANDS = -2351.76691641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13776008 eV
energy without entropy = -417.13957691 energy(sigma->0) = -417.13836569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11028
total energy-change (2. order) :-0.9956178E-01 (-0.4514309E-03)
number of electron 674.0000009 magnetization 1.5042727
augmentation part 200.1583577 magnetization 1.2978387
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.386282 electrons x Angstroem
Tr[quadrupol] -14411.159181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004365 eV
added-field ion interaction -26.387781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68933E-01 rms(broyden)= 0.68931E-01
rms(prec ) = 0.72484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3004
21.2995 3.1481 3.1481 2.4824 2.4824 2.2057 2.2057 1.3417 1.3417 1.3919
1.0278 1.0278 0.8344 0.8344 0.6755 0.6755 0.6470 0.6470 0.5387 0.5387
0.5334 0.5334 0.3785 0.3785 0.3557 0.3557 0.3524 0.1269 0.3099 0.2969
0.2625 0.2447 0.2447 0.2392 0.2269 0.2316 0.1932 0.1826 0.1790 0.1675
0.1675 0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.26007873
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400221.00772490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81468728
PAW double counting = 61647.28333482 -60025.43172034
entropy T*S EENTRO = 0.00177254
eigenvalues EBANDS = -2381.33444079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23732186 eV
energy without entropy = -417.23909440 energy(sigma->0) = -417.23791271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11559
total energy-change (2. order) :-0.1147050E+00 (-0.5885667E-03)
number of electron 674.0000009 magnetization 0.9714901
augmentation part 200.1826367 magnetization 0.8125454
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.324442 electrons x Angstroem
Tr[quadrupol] -14410.162352
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003079 eV
added-field ion interaction -20.227327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48685E-01 rms(broyden)= 0.48683E-01
rms(prec ) = 0.50587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3319
21.7268 3.5885 3.1558 3.1558 2.6226 2.6226 1.7646 1.7646 1.3333 1.3333
1.0244 1.0244 0.8198 0.8198 0.6755 0.6755 0.7646 0.7646 0.5437 0.5437
0.5512 0.5512 0.4592 0.3785 0.3785 0.3529 0.3529 0.1269 0.3106 0.2948
0.2948 0.2554 0.2451 0.2451 0.2384 0.2269 0.2306 0.1932 0.1826 0.1790
0.1675 0.1675 0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.42181904
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400192.00517665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59094019
PAW double counting = 61649.58047790 -60027.79096636
entropy T*S EENTRO = 0.00167626
eigenvalues EBANDS = -2416.32748800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35202682 eV
energy without entropy = -417.35370308 energy(sigma->0) = -417.35258557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12093
total energy-change (2. order) :-0.6233223E-01 (-0.7698482E-03)
number of electron 674.0000009 magnetization 1.0194656
augmentation part 200.2083583 magnetization 0.9239326
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.241393 electrons x Angstroem
Tr[quadrupol] -14408.950507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001705 eV
added-field ion interaction -12.168735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35344E-01 rms(broyden)= 0.35339E-01
rms(prec ) = 0.37664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3302
21.6968 4.1952 3.1570 3.1570 2.6758 2.6758 1.8129 1.8129 1.3296 1.3296
1.0223 1.0223 0.6755 0.6755 0.7816 0.7816 0.8039 0.8039 0.5458 0.5458
0.5988 0.5408 0.5408 0.3785 0.3785 0.3700 0.3700 0.3461 0.1269 0.3139
0.2906 0.2853 0.2474 0.2455 0.2455 0.2388 0.2269 0.2304 0.1932 0.1826
0.1790 0.1675 0.1675 0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.48178528
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400157.68586774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42712891
PAW double counting = 61654.46202783 -60032.72504313
entropy T*S EENTRO = 0.00097290
eigenvalues EBANDS = -2458.55205390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41435905 eV
energy without entropy = -417.41533195 energy(sigma->0) = -417.41468335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11475
total energy-change (2. order) :-0.2531360E-01 (-0.4904009E-03)
number of electron 674.0000009 magnetization 0.4801676
augmentation part 200.2147638 magnetization 0.3526281
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.185060 electrons x Angstroem
Tr[quadrupol] -14408.082005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001002 eV
added-field ion interaction -7.120387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35100E-01 rms(broyden)= 0.35098E-01
rms(prec ) = 0.36564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3402
21.9727 3.6747 3.0643 3.0643 2.4421 2.4421 1.5877 1.5877 0.9591 0.9591
0.8843 0.8843 0.9047 0.7401 0.5289 0.5289 0.6151 0.5535 0.5535 0.5176
0.4360 0.4360 0.1279 0.3620 0.3287 0.3287 0.3087 0.2908 0.1638 0.1673
0.1755 0.1789 0.1840 0.1938 0.2752 0.2453 0.2453 0.2287 0.2310 0.2372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.53083656
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400136.29904389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36667821
PAW double counting = 61663.67819158 -60041.96905283
entropy T*S EENTRO = 0.00131150
eigenvalues EBANDS = -2484.92528458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43967264 eV
energy without entropy = -417.44098415 energy(sigma->0) = -417.44010981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11824
total energy-change (2. order) :-0.9720209E-01 (-0.7436641E-03)
number of electron 674.0000009 magnetization 0.3138799
augmentation part 200.2064185 magnetization 0.2992684
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.208710 electrons x Angstroem
Tr[quadrupol] -14408.162321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001274 eV
added-field ion interaction -8.030325 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27876E-01 rms(broyden)= 0.27875E-01
rms(prec ) = 0.30634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3500
21.9217 4.6149 3.0632 3.0632 2.4766 2.4766 1.6555 1.6555 0.9600 0.9600
1.0390 0.8895 0.8895 0.7774 0.5342 0.5342 0.5510 0.5510 0.5954 0.6023
0.4450 0.4450 0.3942 0.1292 0.3623 0.3263 0.3263 0.2957 0.2925 0.1638
0.1673 0.1759 0.1789 0.1846 0.1937 0.2735 0.2282 0.2310 0.2442 0.2442
0.2370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.62062581
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400139.53077437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29727026
PAW double counting = 61659.13737891 -60037.37852028
entropy T*S EENTRO = 0.00119320
eigenvalues EBANDS = -2480.86073905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.53687473 eV
energy without entropy = -417.53806793 energy(sigma->0) = -417.53727246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11158
total energy-change (2. order) :-0.2903209E-01 (-0.3270025E-03)
number of electron 674.0000009 magnetization 0.1803588
augmentation part 200.2044613 magnetization 0.1776677
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.179858 electrons x Angstroem
Tr[quadrupol] -14407.515819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000946 eV
added-field ion interaction -6.383578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19459E-01 rms(broyden)= 0.19458E-01
rms(prec ) = 0.21080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3725
21.9863 5.9163 3.0595 3.0595 2.8425 2.0259 1.7326 1.7326 1.2555 0.9762
0.9762 0.9486 0.8598 0.8598 0.5373 0.5373 0.6177 0.6177 0.5476 0.5476
0.5223 0.4312 0.4312 0.3889 0.1298 0.3435 0.3249 0.3249 0.3012 0.2916
0.1638 0.1673 0.1758 0.1790 0.1848 0.1937 0.2720 0.2442 0.2442 0.2372
0.2282 0.2308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.26770118
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400127.12297992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25768773
PAW double counting = 61663.83328923 -60042.07937923
entropy T*S EENTRO = 0.00120232
eigenvalues EBANDS = -2494.90011893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56590682 eV
energy without entropy = -417.56710913 energy(sigma->0) = -417.56630759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11161
total energy-change (2. order) :-0.4915664E-01 (-0.2147607E-03)
number of electron 674.0000009 magnetization -0.0161218
augmentation part 200.2012930 magnetization -0.0109250
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.162427 electrons x Angstroem
Tr[quadrupol] -14407.031846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000772 eV
added-field ion interaction -5.764910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16814E-01 rms(broyden)= 0.16814E-01
rms(prec ) = 0.19735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3952
22.2400 7.0188 3.0725 3.0725 2.9255 1.7829 1.7829 1.7307 1.7307 0.9702
0.9702 0.9376 0.8665 0.8665 0.7620 0.5361 0.5361 0.6045 0.6045 0.5383
0.5383 0.4382 0.4382 0.4384 0.1351 0.3663 0.3384 0.3222 0.3222 0.1638
0.1673 0.1785 0.1785 0.1869 0.1934 0.2934 0.2878 0.2718 0.2283 0.2305
0.2376 0.2446 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.88654381
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400118.80575935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20861865
PAW double counting = 61667.37038861 -60045.62362976
entropy T*S EENTRO = 0.00118234
eigenvalues EBANDS = -2503.82909856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61506346 eV
energy without entropy = -417.61624580 energy(sigma->0) = -417.61545757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11223
total energy-change (2. order) :-0.4632220E-01 (-0.1396471E-03)
number of electron 674.0000009 magnetization -0.1841207
augmentation part 200.2001919 magnetization -0.1488371
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.161753 electrons x Angstroem
Tr[quadrupol] -14406.794818
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000765 eV
added-field ion interaction -5.740991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17282E-01 rms(broyden)= 0.17281E-01
rms(prec ) = 0.20367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4067
22.4505 7.7992 3.0595 3.0595 2.8988 1.9520 1.9520 1.6851 1.6851 0.9740
0.9740 0.9872 0.9872 0.8645 0.8645 0.5431 0.5431 0.5832 0.5832 0.5810
0.5810 0.4378 0.4378 0.4650 0.3905 0.1392 0.3553 0.3272 0.3272 0.1638
0.1673 0.1790 0.1790 0.1882 0.1932 0.3030 0.2900 0.2866 0.2705 0.2452
0.2452 0.2282 0.2309 0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.91046869
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400114.74692525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16142507
PAW double counting = 61667.90465582 -60046.15877390
entropy T*S EENTRO = 0.00117986
eigenvalues EBANDS = -2507.91010675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66138565 eV
energy without entropy = -417.66256552 energy(sigma->0) = -417.66177894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11139
total energy-change (2. order) :-0.3878746E-01 (-0.9315606E-04)
number of electron 674.0000009 magnetization -0.2002445
augmentation part 200.2005689 magnetization -0.1354748
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.175252 electrons x Angstroem
Tr[quadrupol] -14406.771467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000899 eV
added-field ion interaction -6.220104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16625E-01 rms(broyden)= 0.16625E-01
rms(prec ) = 0.17513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2962
17.9842 5.3710 3.0519 3.0519 2.3071 2.3071 2.3074 1.2212 0.9284 0.9284
1.0662 1.0662 0.8460 0.7087 0.7087 0.6963 0.5881 0.5102 0.5102 0.4876
0.4876 0.0989 0.3880 0.3880 0.3385 0.1638 0.1669 0.1785 0.1785 0.3119
0.3001 0.2887 0.1931 0.2130 0.2776 0.2679 0.2501 0.2306 0.2395 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.43122280
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400114.15248349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11743341
PAW double counting = 61665.44800846 -60043.69548232
entropy T*S EENTRO = 0.00115182
eigenvalues EBANDS = -2508.02671459
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70017312 eV
energy without entropy = -417.70132494 energy(sigma->0) = -417.70055706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10637
total energy-change (2. order) :-0.1977632E-01 (-0.3285777E-04)
number of electron 674.0000009 magnetization -0.0414160
augmentation part 200.2013134 magnetization 0.0232405
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.185325 electrons x Angstroem
Tr[quadrupol] -14406.803728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001005 eV
added-field ion interaction -6.577629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15487E-01 rms(broyden)= 0.15487E-01
rms(prec ) = 0.15992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2863
17.7393 5.7460 3.1029 3.1029 2.3834 2.3834 2.2778 1.2869 1.1052 1.1052
0.9346 0.9346 0.8666 0.7018 0.7018 0.7017 0.6145 0.5052 0.5052 0.4994
0.4994 0.0994 0.3886 0.3886 0.3593 0.3302 0.1669 0.1638 0.1788 0.1798
0.1932 0.2062 0.3035 0.3035 0.2836 0.2730 0.2618 0.2503 0.2307 0.2397
0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.07359155
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400115.28162040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10094529
PAW double counting = 61663.06246186 -60041.29829313
entropy T*S EENTRO = 0.00120638
eigenvalues EBANDS = -2506.55493177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71994944 eV
energy without entropy = -417.72115582 energy(sigma->0) = -417.72035157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11356
total energy-change (2. order) :-0.3057194E-01 (-0.4760876E-04)
number of electron 674.0000009 magnetization 0.0458484
augmentation part 200.1989497 magnetization 0.0716989
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.186537 electrons x Angstroem
Tr[quadrupol] -14406.716191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001018 eV
added-field ion interaction -6.620630 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69638E-02 rms(broyden)= 0.69634E-02
rms(prec ) = 0.75581E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3007
17.9924 6.1719 3.1012 3.1012 2.3745 2.3745 2.3451 1.7115 0.9634 0.9634
1.0886 1.0886 0.8888 0.7493 0.7493 0.7492 0.6579 0.5186 0.5186 0.5411
0.4895 0.4895 0.0972 0.4147 0.3753 0.3442 0.1668 0.1638 0.1776 0.1776
0.1927 0.2041 0.3188 0.3023 0.3023 0.2833 0.2717 0.2535 0.2307 0.2444
0.2384 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.03057759
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400114.39503365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.07455371
PAW double counting = 61664.38395919 -60042.61703149
entropy T*S EENTRO = 0.00110636
eigenvalues EBANDS = -2507.40534388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75052138 eV
energy without entropy = -417.75162774 energy(sigma->0) = -417.75089017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11114
total energy-change (2. order) :-0.4451580E-01 (-0.2938184E-04)
number of electron 674.0000009 magnetization 0.0529508
augmentation part 200.1985305 magnetization 0.0509109
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.193698 electrons x Angstroem
Tr[quadrupol] -14406.694577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001098 eV
added-field ion interaction -6.874815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52196E-02 rms(broyden)= 0.52192E-02
rms(prec ) = 0.60193E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3329
18.0249 7.8140 3.1110 3.1110 2.4704 2.4704 2.4258 1.8304 0.9357 0.9357
1.1068 1.1068 0.8960 0.8960 0.7559 0.7559 0.6826 0.5817 0.5817 0.5390
0.4578 0.4578 0.0833 0.4230 0.4117 0.3760 0.1667 0.1638 0.1735 0.1782
0.1922 0.2022 0.3291 0.3188 0.3012 0.3012 0.2751 0.2697 0.2307 0.2499
0.2442 0.2382 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.77631305
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400114.62191498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03374697
PAW double counting = 61663.00715646 -60041.23428377
entropy T*S EENTRO = 0.00108249
eigenvalues EBANDS = -2506.93382820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79503718 eV
energy without entropy = -417.79611967 energy(sigma->0) = -417.79539801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9569
total energy-change (2. order) :-0.1932302E-01 (-0.1422813E-04)
number of electron 674.0000009 magnetization 0.0369531
augmentation part 200.1987143 magnetization 0.0284475
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.197655 electrons x Angstroem
Tr[quadrupol] -14406.664281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001143 eV
added-field ion interaction -7.015244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36692E-02 rms(broyden)= 0.36689E-02
rms(prec ) = 0.43803E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3458
18.0574 8.8216 3.1331 3.1331 2.4875 2.5180 2.5180 1.8520 0.9428 0.9428
1.1191 1.1191 0.9536 0.9536 0.7313 0.7313 0.7054 0.6127 0.6127 0.4687
0.4687 0.5279 0.5279 0.0807 0.4082 0.3872 0.3414 0.1638 0.1667 0.1735
0.1781 0.1923 0.2007 0.3211 0.3181 0.3000 0.3000 0.2734 0.2689 0.2307
0.2498 0.2445 0.2405 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.63583817
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400114.40688852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.01488989
PAW double counting = 61662.15849827 -60040.38220729
entropy T*S EENTRO = 0.00109759
eigenvalues EBANDS = -2507.01227909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81436019 eV
energy without entropy = -417.81545778 energy(sigma->0) = -417.81472606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8259
total energy-change (2. order) :-0.3215466E-02 (-0.4367744E-05)
number of electron 674.0000009 magnetization 0.0033276
augmentation part 200.1992108 magnetization -0.0032409
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.200301 electrons x Angstroem
Tr[quadrupol] -14406.670295
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001174 eV
added-field ion interaction -7.109154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26815E-02 rms(broyden)= 0.26812E-02
rms(prec ) = 0.31848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
14.4467 8.5907 2.7428 2.7428 2.5629 2.5629 2.1008 1.3356 1.3356 0.8677
0.8677 0.9443 0.7792 0.7792 0.7079 0.7079 0.4843 0.4843 0.5021 0.5021
0.0729 0.3984 0.3816 0.3747 0.1638 0.1664 0.1737 0.1787 0.1939 0.3192
0.3192 0.3017 0.2993 0.2453 0.2453 0.2301 0.2360 0.2360 0.2677 0.2741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.54189750
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400114.65809702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.01154642
PAW double counting = 61661.88777004 -60040.11248766
entropy T*S EENTRO = 0.00110432
eigenvalues EBANDS = -2506.66600005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81757566 eV
energy without entropy = -417.81867998 energy(sigma->0) = -417.81794377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7392
total energy-change (2. order) :-0.1332790E-02 (-0.2367233E-05)
number of electron 674.0000009 magnetization -0.0081469
augmentation part 200.1995296 magnetization -0.0086452
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.204307 electrons x Angstroem
Tr[quadrupol] -14406.736354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001221 eV
added-field ion interaction -6.641783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19355E-02 rms(broyden)= 0.19351E-02
rms(prec ) = 0.24125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2835
14.6989 8.7394 2.7302 2.7302 2.6927 2.6927 2.0029 1.3488 1.3488 1.3836
0.8782 0.8782 0.7806 0.7806 0.7211 0.7211 0.4875 0.4875 0.5579 0.5126
0.0730 0.4509 0.3955 0.3843 0.3495 0.1638 0.1664 0.1736 0.1787 0.1932
0.3195 0.3020 0.3068 0.2293 0.2332 0.2359 0.2450 0.2450 0.2626 0.2743
0.2683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.00922151
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400115.47460539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.01058999
PAW double counting = 61661.65262415 -60039.87988667
entropy T*S EENTRO = 0.00112423
eigenvalues EBANDS = -2506.31466707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81890845 eV
energy without entropy = -417.82003268 energy(sigma->0) = -417.81928319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6990
total energy-change (2. order) :-0.8254676E-03 (-0.1686585E-05)
number of electron 674.0000009 magnetization -0.0048030
augmentation part 200.1991596 magnetization -0.0033866
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.208850 electrons x Angstroem
Tr[quadrupol] -14406.820142
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001276 eV
added-field ion interaction -6.166333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15420E-02 rms(broyden)= 0.15416E-02
rms(prec ) = 0.18500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2848
14.8802 8.7845 2.7310 2.7310 2.9701 2.5288 1.9041 1.9041 1.3854 1.3854
0.8835 0.8835 0.8157 0.7304 0.7304 0.7085 0.5994 0.4982 0.4982 0.0753
0.4914 0.4630 0.4630 0.3850 0.3947 0.3475 0.1638 0.1665 0.1732 0.1789
0.1935 0.3192 0.3027 0.3027 0.2289 0.2363 0.2363 0.2414 0.2511 0.2511
0.2689 0.2740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.48461608
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400116.71973502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.01130628
PAW double counting = 61661.68187290 -60039.91244160
entropy T*S EENTRO = 0.00111504
eigenvalues EBANDS = -2505.54315839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81973392 eV
energy without entropy = -417.82084895 energy(sigma->0) = -417.82010560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7093
total energy-change (2. order) :-0.5279867E-03 (-0.1618035E-05)
number of electron 674.0000009 magnetization -0.0036730
augmentation part 200.1988018 magnetization -0.0029235
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.212609 electrons x Angstroem
Tr[quadrupol] -14406.534439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001322 eV
added-field ion interaction -12.620739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11837E-02 rms(broyden)= 0.11832E-02
rms(prec ) = 0.15883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2961
14.8895 8.8923 3.4879 2.7356 2.7356 2.4829 2.0909 2.0909 1.3288 1.3288
0.8818 0.8818 1.0744 0.8180 0.7389 0.7389 0.7106 0.5843 0.4848 0.4848
0.5183 0.0761 0.4383 0.3948 0.3948 0.1638 0.1664 0.1729 0.1786 0.1925
0.3433 0.3433 0.2114 0.3177 0.3032 0.3050 0.2308 0.2369 0.2443 0.2491
0.2491 0.2736 0.2676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.03016424
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400117.64253451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.01243391
PAW double counting = 61661.79339849 -60040.02571116
entropy T*S EENTRO = 0.00111203
eigenvalues EBANDS = -2498.16581568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82026190 eV
energy without entropy = -417.82137393 energy(sigma->0) = -417.82063258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6181
total energy-change (2. order) :-0.1688312E-03 (-0.8788972E-06)
number of electron 674.0000009 magnetization -0.0015968
augmentation part 200.1983170 magnetization -0.0010890
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.215827 electrons x Angstroem
Tr[quadrupol] -14406.469713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001363 eV
added-field ion interaction -14.743643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83184E-03 rms(broyden)= 0.83127E-03
rms(prec ) = 0.11148E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2990
14.8949 9.0170 3.8988 2.7332 2.7332 2.3763 2.1497 2.1497 1.3574 1.3574
1.3003 0.8883 0.8883 0.8078 0.8078 0.7067 0.7067 0.6140 0.5916 0.4848
0.4848 0.5024 0.0717 0.4325 0.3951 0.3839 0.3465 0.1638 0.1664 0.1729
0.1786 0.1927 0.2065 0.3226 0.3176 0.3049 0.3008 0.2310 0.2369 0.2447
0.2485 0.2485 0.2736 0.2673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.90721987
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400118.53983762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.01399067
PAW double counting = 61661.76181767 -60039.99441816
entropy T*S EENTRO = 0.00111499
eigenvalues EBANDS = -2495.14700896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82043073 eV
energy without entropy = -417.82154572 energy(sigma->0) = -417.82080240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5668
total energy-change (2. order) :-0.1660988E-03 (-0.4734230E-06)
number of electron 674.0000009 magnetization 0.0055649
augmentation part 200.1983325 magnetization 0.0057099
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.217522 electrons x Angstroem
Tr[quadrupol] -14406.491249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001384 eV
added-field ion interaction -14.859413 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49517E-03 rms(broyden)= 0.49428E-03
rms(prec ) = 0.56887E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1813
11.6110 7.1909 3.7599 2.2725 2.2725 1.6458 1.6458 1.6383 1.3531 1.1432
1.1432 0.8188 0.8188 0.8385 0.7004 0.7004 0.7382 0.5374 0.5374 0.5379
0.5379 0.0675 0.3927 0.3750 0.3578 0.1639 0.1663 0.1806 0.1786 0.2100
0.3230 0.3037 0.3004 0.2924 0.2304 0.2367 0.2405 0.2510 0.2711 0.2680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.79142800
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400119.08510012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.01430740
PAW double counting = 61661.56806992 -60039.80041883
entropy T*S EENTRO = 0.00112216
eigenvalues EBANDS = -2494.48669616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82059683 eV
energy without entropy = -417.82171899 energy(sigma->0) = -417.82097089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5966
total energy-change (2. order) :-0.2378924E-03 (-0.4672990E-06)
number of electron 674.0000009 magnetization 0.0040401
augmentation part 200.1981763 magnetization 0.0028370
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.218878 electrons x Angstroem
Tr[quadrupol] -14406.543738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001402 eV
added-field ion interaction -14.299024 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65959E-03 rms(broyden)= 0.65895E-03
rms(prec ) = 0.83543E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1775
11.6072 7.3832 3.8458 2.3199 2.3199 1.5618 1.5618 1.7622 1.3758 1.1429
1.1429 0.8639 0.8639 0.9574 0.7851 0.7096 0.7096 0.0555 0.5423 0.5423
0.5368 0.5368 0.4345 0.3916 0.1639 0.1663 0.1784 0.1799 0.3580 0.3556
0.2098 0.3216 0.3043 0.3043 0.2883 0.2300 0.2368 0.2408 0.2495 0.2714
0.2678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.35179986
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400119.62622530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.01470668
PAW double counting = 61661.47640403 -60039.70841910
entropy T*S EENTRO = 0.00112474
eigenvalues EBANDS = -2494.50691643
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82083473 eV
energy without entropy = -417.82195946 energy(sigma->0) = -417.82120964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4295
total energy-change (2. order) :-0.1177161E-03 (-0.2089148E-06)
number of electron 674.0000009 magnetization 0.0019087
augmentation part 200.1981006 magnetization 0.0011161
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.219508 electrons x Angstroem
Tr[quadrupol] -14406.586912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001410 eV
added-field ion interaction -13.685262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58732E-03 rms(broyden)= 0.58665E-03
rms(prec ) = 0.79091E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1778
11.7376 7.1642 3.9609 2.4149 2.4149 1.5251 1.5251 1.7998 1.6709 1.1474
1.0915 1.0915 0.8895 0.8895 0.7998 0.7263 0.7263 0.5541 0.5541 0.5887
0.5887 0.0542 0.5259 0.3932 0.3660 0.3583 0.1638 0.1664 0.1785 0.1799
0.2035 0.3306 0.3126 0.2970 0.2970 0.2838 0.2302 0.2368 0.2411 0.2487
0.2714 0.2676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.96555421
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400119.90120222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.01473441
PAW double counting = 61661.41549064 -60039.64722746
entropy T*S EENTRO = 0.00112426
eigenvalues EBANDS = -2494.84611707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82095244 eV
energy without entropy = -417.82207670 energy(sigma->0) = -417.82132719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4062
total energy-change (2. order) :-0.8490431E-04 (-0.1510841E-06)
number of electron 674.0000009 magnetization 0.0010399
augmentation part 200.1981092 magnetization 0.0006416
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.219920 electrons x Angstroem
Tr[quadrupol] -14406.591574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001415 eV
added-field ion interaction -13.710897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27789E-03 rms(broyden)= 0.27649E-03
rms(prec ) = 0.33759E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1807
11.7307 7.1929 4.2919 2.4003 2.4003 2.1142 1.5486 1.5486 1.6152 1.1788
1.1290 1.1290 0.8818 0.8818 0.8413 0.7541 0.7087 0.7087 0.5548 0.5548
0.5543 0.0581 0.4930 0.4930 0.3954 0.3614 0.3579 0.1638 0.1664 0.1784
0.1810 0.1954 0.3298 0.3121 0.3059 0.2890 0.2310 0.2366 0.2412 0.2485
0.2762 0.2704 0.2655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.93991358
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400120.04287286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.01459856
PAW double counting = 61661.33814354 -60039.56960706
entropy T*S EENTRO = 0.00112207
eigenvalues EBANDS = -2494.67902597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82103735 eV
energy without entropy = -417.82215942 energy(sigma->0) = -417.82141137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3316
total energy-change (2. order) :-0.3042378E-04 (-0.6086371E-07)
number of electron 674.0000009 magnetization 0.0007076
augmentation part 200.1980986 magnetization 0.0004298
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.220193 electrons x Angstroem
Tr[quadrupol] -14406.595309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001418 eV
added-field ion interaction -13.727909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20990E-03 rms(broyden)= 0.20807E-03
rms(prec ) = 0.23202E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1765
11.7265 7.2198 4.3242 2.6042 2.2669 2.2669 1.5986 1.5986 1.5814 1.3028
1.3028 1.1017 0.8573 0.8573 0.8338 0.8338 0.6750 0.6750 0.0580 0.5482
0.5482 0.5597 0.5597 0.5375 0.3943 0.1638 0.1663 0.1784 0.1802 0.1939
0.3616 0.3557 0.3488 0.3203 0.3171 0.3056 0.2311 0.2344 0.2412 0.2831
0.2486 0.2623 0.2698 0.2698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.92289766
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400120.16018498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.01470870
PAW double counting = 61661.29472462 -60039.52602689
entropy T*S EENTRO = 0.00112225
eigenvalues EBANDS = -2494.54499993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82106777 eV
energy without entropy = -417.82219002 energy(sigma->0) = -417.82144185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3229
total energy-change (2. order) :-0.1821951E-04 (-0.4505839E-07)
number of electron 674.0000009 magnetization 0.0013843
augmentation part 200.1981144 magnetization 0.0012044
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.220300 electrons x Angstroem
Tr[quadrupol] -14406.597406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001420 eV
added-field ion interaction -13.734625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16917E-03 rms(broyden)= 0.16690E-03
rms(prec ) = 0.18657E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2530
13.1207 9.1287 3.5083 2.6852 2.0847 2.0847 1.7138 1.4284 1.1988 1.1988
0.9704 0.6740 0.6740 0.7939 0.7048 0.7048 0.6031 0.6031 0.5574 0.0594
0.4472 0.4472 0.3949 0.3712 0.1663 0.1638 0.1879 0.1879 0.2074 0.3273
0.3273 0.2276 0.3076 0.2993 0.2401 0.2453 0.2527 0.2813 0.2750 0.2642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.91618085
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400120.23176053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.01472318
PAW double counting = 61661.26281349 -60039.49410322
entropy T*S EENTRO = 0.00112261
eigenvalues EBANDS = -2494.46675317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82108599 eV
energy without entropy = -417.82220860 energy(sigma->0) = -417.82146019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2799
total energy-change (2. order) :-0.6216505E-05 (-0.2297297E-07)
number of electron 674.0000009 magnetization 0.0013843
augmentation part 200.1981144 magnetization 0.0012044
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.220226 electrons x Angstroem
Tr[quadrupol] -14406.596815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001419 eV
added-field ion interaction -13.729981 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.92082554
Ewald energy TEWEN = 350179.22605748
-Hartree energ DENC = -400120.24078132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.01474147
PAW double counting = 61661.28358130 -60039.51490227
entropy T*S EENTRO = 0.00112182
eigenvalues EBANDS = -2494.46236955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82109221 eV
energy without entropy = -417.82221403 energy(sigma->0) = -417.82146615
--------------------------------------------------------------------------------------------------------
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 -73.7836 2 -73.7771 3 -73.7910 4 -73.7702 5 -73.7894
6 -73.7627 7 -73.7807 8 -73.7863 9 -73.7591 10 -73.7765
11 -73.7727 12 -73.7766 13 -73.7641 14 -73.7644 15 -73.7795
16 -73.7712 17 -74.2944 18 -74.2951 19 -74.3034 20 -74.2907
21 -74.2887 22 -74.2954 23 -74.2938 24 -74.2782 25 -74.2991
26 -74.3054 27 -74.2861 28 -74.2750 29 -74.3073 30 -74.2958
31 -74.2680 32 -74.3042 33 -74.3080 34 -74.2716 35 -74.3163
36 -74.2917 37 -74.2743 38 -74.2889 39 -74.2885 40 -74.2826
41 -74.2938 42 -74.3053 43 -74.3060 44 -74.2871 45 -74.2875
46 -74.2930 47 -74.2939 48 -74.2799 49 -73.9470 50 -73.7425
51 -73.9401 52 -73.7542 53 -73.7833 54 -73.7971 55 -73.7851
56 -73.8031 57 -73.7546 58 -73.7763 59 -73.7880 60 -73.7859
61 -73.8104 62 -73.7706 63 -73.8118 64 -73.8019 65 -40.8792
66 -40.6646 67 -39.9210 68 -40.3174 69 -77.4479 70 -76.8094
71 -76.7271 72 -76.6865 73 -94.9698
E-fermi : -0.1324 XC(G=0): -5.1746 alpha+bet : -5.4042
Fermi energy: -0.1323646302
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4961 1.00000
2 -21.9461 1.00000
3 -21.2455 1.00000
4 -21.0566 1.00000
5 -10.6415 1.00000
6 -9.7169 1.00000
7 -9.6773 1.00000
8 -9.0701 1.00000
9 -8.3632 1.00000
10 -7.8858 1.00000
11 -7.8805 1.00000
12 -7.8769 1.00000
13 -7.8743 1.00000
14 -7.8709 1.00000
15 -7.8664 1.00000
16 -7.2836 1.00000
17 -7.2157 1.00000
18 -7.1943 1.00000
19 -6.9499 1.00000
20 -6.9476 1.00000
21 -6.9445 1.00000
22 -6.8118 1.00000
23 -6.8053 1.00000
24 -6.8040 1.00000
25 -6.8024 1.00000
26 -6.7982 1.00000
27 -6.7934 1.00000
28 -6.7860 1.00000
29 -6.7841 1.00000
30 -6.7830 1.00000
31 -6.7455 1.00000
32 -6.7274 1.00000
33 -6.4839 1.00000
34 -6.3445 1.00000
35 -6.3402 1.00000
36 -6.3340 1.00000
37 -6.0573 1.00000
38 -6.0505 1.00000
39 -6.0460 1.00000
40 -6.0436 1.00000
41 -6.0417 1.00000
42 -6.0377 1.00000
43 -6.0376 1.00000
44 -6.0367 1.00000
45 -6.0315 1.00000
46 -6.0278 1.00000
47 -6.0270 1.00000
48 -6.0254 1.00000
49 -6.0224 1.00000
50 -6.0205 1.00000
51 -6.0187 1.00000
52 -5.9472 1.00000
53 -5.9427 1.00000
54 -5.9411 1.00000
55 -5.8841 1.00000
56 -5.8762 1.00000
57 -5.8712 1.00000
58 -5.8657 1.00000
59 -5.8652 1.00000
60 -5.8604 1.00000
61 -5.7130 1.00000
62 -5.7018 1.00000
63 -5.6890 1.00000
64 -5.6857 1.00000
65 -5.6828 1.00000
66 -5.6789 1.00000
67 -5.5647 1.00000
68 -5.5571 1.00000
69 -5.5519 1.00000
70 -5.5490 1.00000
71 -5.5457 1.00000
72 -5.5429 1.00000
73 -5.4155 1.00000
74 -5.2195 1.00000
75 -5.2070 1.00000
76 -5.2066 1.00000
77 -5.2013 1.00000
78 -5.2005 1.00000
79 -5.1949 1.00000
80 -5.1334 1.00000
81 -5.1117 1.00000
82 -5.1086 1.00000
83 -5.0813 1.00000
84 -5.0437 1.00000
85 -5.0413 1.00000
86 -5.0399 1.00000
87 -5.0343 1.00000
88 -5.0110 1.00000
89 -5.0072 1.00000
90 -5.0071 1.00000
91 -5.0004 1.00000
92 -4.9988 1.00000
93 -4.9936 1.00000
94 -4.9889 1.00000
95 -4.7765 1.00000
96 -4.6315 1.00000
97 -4.5973 1.00000
98 -4.5945 1.00000
99 -4.5924 1.00000
100 -4.5797 1.00000
101 -4.5725 1.00000
102 -4.5509 1.00000
103 -4.5449 1.00000
104 -4.5434 1.00000
105 -4.5404 1.00000
106 -4.5356 1.00000
107 -4.5295 1.00000
108 -4.5269 1.00000
109 -4.5252 1.00000
110 -4.5244 1.00000
111 -4.5165 1.00000
112 -4.5091 1.00000
113 -4.4739 1.00000
114 -4.4107 1.00000
115 -4.4014 1.00000
116 -4.3990 1.00000
117 -4.3913 1.00000
118 -4.3909 1.00000
119 -4.3375 1.00000
120 -4.2592 1.00000
121 -4.1272 1.00000
122 -4.1220 1.00000
123 -4.1156 1.00000
124 -4.1114 1.00000
125 -4.1054 1.00000
126 -4.1003 1.00000
127 -4.0961 1.00000
128 -4.0920 1.00000
129 -4.0524 1.00000
130 -4.0329 1.00000
131 -4.0296 1.00000
132 -4.0194 1.00000
133 -4.0004 1.00000
134 -3.9863 1.00000
135 -3.9628 1.00000
136 -3.9550 1.00000
137 -3.9474 1.00000
138 -3.9430 1.00000
139 -3.9406 1.00000
140 -3.8844 1.00000
141 -3.8293 1.00000
142 -3.8202 1.00000
143 -3.8116 1.00000
144 -3.8093 1.00000
145 -3.8066 1.00000
146 -3.7896 1.00000
147 -3.7854 1.00000
148 -3.7837 1.00000
149 -3.7773 1.00000
150 -3.6732 1.00000
151 -3.6720 1.00000
152 -3.5864 1.00000
153 -3.5779 1.00000
154 -3.5774 1.00000
155 -3.5731 1.00000
156 -3.5634 1.00000
157 -3.5552 1.00000
158 -3.4790 1.00000
159 -3.4697 1.00000
160 -3.4651 1.00000
161 -3.3474 1.00000
162 -3.3415 1.00000
163 -3.3297 1.00000
164 -3.3250 1.00000
165 -3.3235 1.00000
166 -3.3201 1.00000
167 -3.3080 1.00000
168 -3.2533 1.00000
169 -3.2444 1.00000
170 -3.2247 1.00000
171 -3.2235 1.00000
172 -3.2154 1.00000
173 -3.2091 1.00000
174 -3.2065 1.00000
175 -3.1969 1.00000
176 -3.1692 1.00000
177 -3.1556 1.00000
178 -3.1477 1.00000
179 -3.1365 1.00000
180 -3.1313 1.00000
181 -3.1289 1.00000
182 -3.1265 1.00000
183 -3.1246 1.00000
184 -3.1233 1.00000
185 -3.1213 1.00000
186 -3.1183 1.00000
187 -3.1163 1.00000
188 -3.1115 1.00000
189 -3.1035 1.00000
190 -3.0988 1.00000
191 -3.0952 1.00000
192 -3.0926 1.00000
193 -3.0854 1.00000
194 -3.0804 1.00000
195 -3.0754 1.00000
196 -2.9985 1.00000
197 -2.9954 1.00000
198 -2.9904 1.00000
199 -2.9838 1.00000
200 -2.9813 1.00000
201 -2.9761 1.00000
202 -2.9507 1.00000
203 -2.9378 1.00000
204 -2.9323 1.00000
205 -2.9132 1.00000
206 -2.9042 1.00000
207 -2.8962 1.00000
208 -2.8627 1.00000
209 -2.8307 1.00000
210 -2.8281 1.00000
211 -2.8222 1.00000
212 -2.8096 1.00000
213 -2.8082 1.00000
214 -2.7968 1.00000
215 -2.7906 1.00000
216 -2.7832 1.00000
217 -2.7085 1.00000
218 -2.6646 1.00000
219 -2.4177 1.00000
220 -2.4151 1.00000
221 -2.4118 1.00000
222 -2.4068 1.00000
223 -2.4007 1.00000
224 -2.3982 1.00000
225 -2.3621 1.00000
226 -2.3595 1.00000
227 -2.3549 1.00000
228 -2.3513 1.00000
229 -2.3501 1.00000
230 -2.3417 1.00000
231 -2.2917 1.00000
232 -2.2859 1.00000
233 -2.2811 1.00000
234 -2.2342 1.00000
235 -2.2236 1.00000
236 -2.2118 1.00000
237 -2.1481 1.00000
238 -2.1459 1.00000
239 -2.1421 1.00000
240 -2.1351 1.00000
241 -2.1328 1.00000
242 -2.1198 1.00000
243 -2.0725 1.00000
244 -2.0698 1.00000
245 -2.0649 1.00000
246 -2.0617 1.00000
247 -2.0252 1.00000
248 -1.9625 1.00000
249 -1.7841 1.00000
250 -1.7732 1.00000
251 -1.7707 1.00000
252 -1.7512 1.00000
253 -1.7477 1.00000
254 -1.7434 1.00000
255 -1.7058 1.00000
256 -1.7033 1.00000
257 -1.7013 1.00000
258 -1.6850 1.00000
259 -1.6827 1.00000
260 -1.6796 1.00000
261 -1.6750 1.00000
262 -1.6689 1.00000
263 -1.6484 1.00000
264 -1.6471 1.00000
265 -1.6420 1.00000
266 -1.6404 1.00000
267 -1.6337 1.00000
268 -1.6276 1.00000
269 -1.4845 1.00000
270 -1.4734 1.00000
271 -1.4721 1.00000
272 -1.4563 1.00000
273 -1.4520 1.00000
274 -1.4474 1.00000
275 -1.4245 1.00000
276 -1.4214 1.00000
277 -1.4057 1.00000
278 -1.3978 1.00000
279 -1.3891 1.00000
280 -1.3713 1.00000
281 -1.3551 1.00000
282 -1.3480 1.00000
283 -1.3448 1.00000
284 -1.3402 1.00000
285 -1.3116 1.00000
286 -1.3065 1.00000
287 -1.2793 1.00000
288 -1.2065 1.00000
289 -1.1980 1.00000
290 -1.1888 1.00000
291 -1.1834 1.00000
292 -1.1814 1.00000
293 -1.1740 1.00000
294 -1.1661 1.00000
295 -1.0819 1.00000
296 -1.0764 1.00000
297 -1.0704 1.00000
298 -0.9002 1.00000
299 -0.8956 1.00000
300 -0.8534 1.00000
301 -0.6904 1.00000
302 -0.6810 1.00000
303 -0.6731 1.00000
304 -0.6625 1.00000
305 -0.6595 1.00000
306 -0.6558 1.00000
307 -0.6040 1.00000
308 -0.6007 1.00000
309 -0.5679 1.00000
310 -0.4806 1.00000
311 -0.4701 1.00000
312 -0.4666 1.00000
313 -0.4606 1.00000
314 -0.4294 1.00000
315 -0.4058 1.00000
316 -0.3518 1.00000
317 -0.3366 1.00000
318 -0.3025 1.00001
319 -0.2690 1.00039
320 -0.2669 1.00048
321 -0.2617 1.00078
322 -0.1585 0.88208
323 -0.1573 0.86892
324 -0.1138 0.20827
325 -0.1071 0.12751
326 -0.1020 0.07672
327 -0.0963 0.03277
328 -0.0918 0.00731
329 -0.0884 -0.00767
330 -0.0872 -0.01185
331 -0.0825 -0.02481
332 -0.0814 -0.02703
333 -0.0793 -0.03040
334 -0.0702 -0.03540
335 -0.0596 -0.02959
336 -0.0229 -0.00413
337 -0.0218 -0.00381
338 -0.0207 -0.00350
339 0.1036 -0.00000
340 0.1187 -0.00000
341 0.1229 -0.00000
342 0.1295 -0.00000
343 0.1502 -0.00000
344 0.1529 -0.00000
345 0.1543 -0.00000
346 0.1623 -0.00000
347 0.1682 -0.00000
348 0.1695 -0.00000
349 0.1701 -0.00000
350 0.1745 -0.00000
351 0.1785 -0.00000
352 0.2275 -0.00000
353 0.2749 -0.00000
354 0.4433 -0.00000
355 0.4508 -0.00000
356 0.4578 -0.00000
357 0.4844 -0.00000
358 0.4848 -0.00000
359 0.4858 -0.00000
360 0.5526 -0.00000
361 0.7973 -0.00000
362 0.8149 -0.00000
363 0.8241 -0.00000
364 0.8646 -0.00000
365 1.9366 0.00000
366 1.9388 0.00000
367 1.9415 0.00000
368 1.9433 0.00000
369 1.9448 0.00000
370 1.9456 0.00000
371 2.1806 0.00000
372 2.1986 0.00000
373 2.2174 0.00000
374 2.2331 0.00000
375 2.2523 0.00000
376 2.2627 0.00000
377 2.2694 0.00000
378 2.2734 0.00000
379 2.4019 0.00000
380 2.4581 0.00000
381 2.4655 0.00000
382 2.4723 0.00000
383 2.4771 0.00000
384 2.4927 0.00000
385 2.5109 0.00000
386 2.6049 0.00000
387 2.6115 0.00000
388 2.6267 0.00000
389 2.9447 0.00000
390 2.9478 0.00000
391 2.9564 0.00000
392 3.5340 0.00000
393 3.5592 0.00000
394 3.5730 0.00000
395 3.5837 0.00000
396 3.6258 0.00000
397 3.6624 0.00000
398 4.2685 0.00000
399 4.3867 0.00000
400 4.4302 0.00000
401 4.5324 0.00000
402 4.5477 0.00000
403 4.6340 0.00000
404 4.7584 0.00000
405 5.0256 0.00000
406 5.2095 0.00000
407 5.3206 0.00000
408 5.3285 0.00000
409 5.3928 0.00000
410 5.4123 0.00000
411 5.4365 0.00000
412 5.4771 0.00000
413 5.5065 0.00000
414 5.5391 0.00000
415 5.7407 0.00000
416 5.8493 0.00000
417 5.9236 0.00000
418 5.9302 0.00000
419 5.9535 0.00000
420 5.9693 0.00000
421 6.0269 0.00000
422 6.0868 0.00000
423 6.1273 0.00000
424 6.3054 0.00000
425 6.3231 0.00000
426 6.4063 0.00000
427 6.4216 0.00000
428 6.4562 0.00000
429 6.5307 0.00000
430 6.5534 0.00000
431 6.6503 0.00000
432 6.7609 0.00000
433 6.8112 0.00000
434 6.8438 0.00000
435 6.8787 0.00000
436 6.9378 0.00000
437 6.9915 0.00000
438 7.0793 0.00000
439 7.1209 0.00000
440 7.2010 0.00000
441 7.2375 0.00000
442 7.2517 0.00000
443 7.2724 0.00000
444 7.3189 0.00000
445 7.3449 0.00000
446 7.4225 0.00000
447 7.4352 0.00000
448 7.4760 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.4960 1.00000
2 -21.9460 1.00000
3 -21.2454 1.00000
4 -21.0565 1.00000
5 -10.6414 1.00000
6 -9.6778 1.00000
7 -9.4726 1.00000
8 -9.0702 1.00000
9 -8.7925 1.00000
10 -8.1839 1.00000
11 -8.1799 1.00000
12 -8.1229 1.00000
13 -7.4880 1.00000
14 -7.2963 1.00000
15 -7.2911 1.00000
16 -7.2334 1.00000
17 -7.1615 1.00000
18 -7.0104 1.00000
19 -6.9693 1.00000
20 -6.9570 1.00000
21 -6.9535 1.00000
22 -6.9511 1.00000
23 -6.7803 1.00000
24 -6.7759 1.00000
25 -6.7462 1.00000
26 -6.7290 1.00000
27 -6.7201 1.00000
28 -6.6201 1.00000
29 -6.6172 1.00000
30 -6.5855 1.00000
31 -6.5555 1.00000
32 -6.5499 1.00000
33 -6.5028 1.00000
34 -6.4541 1.00000
35 -6.4394 1.00000
36 -6.4067 1.00000
37 -6.3373 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) -37.61776
E6 (eV) : -19.8848
E8 (eV) : -17.7330
% 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 385896.58290385115.28747************ -288.03783 112.34440 156.91907
Hartree396121.78236395488.25989************ -152.21654 99.28965 167.31283
E(xc) -2989.92253 -2990.42023 -3009.89406 -0.52989 0.04650 -0.15370
Local ************************800126.69204 417.26167 -206.94252 -325.47528
n-local 305.64107 305.96411 238.87971 -0.45525 -0.75451 -0.38963
augment 3335.96524 3335.88811 3452.74708 0.86240 -0.53756 -0.12138
Kinetic 9845.69483 9849.03873 10183.71036 22.87195 -4.08045 1.88343
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.59578 -39.53008 -26.58196 0.00905 -0.01126 -0.03650
-------------------------------------------------------------------------------------
Total -68.04942 -68.25653 -3.34987 -0.23444 -0.64576 -0.06116
in kB -35.25348 -35.36077 -1.73543 -0.12146 -0.33454 -0.03169
external pressure = -24.12 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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0.131E+01 0.578E+00 0.287E+04 -.131E+01 -.604E+00 -.287E+04 -.500E-02 0.242E-01 -.101E+01 -.414E-03 0.144E-03 0.507E-03
0.161E+01 -.607E+00 0.286E+04 -.156E+01 0.576E+00 -.286E+04 -.334E-01 0.297E-01 -.101E+01 -.102E-02 0.945E-03 0.941E-03
0.119E+01 0.807E+00 0.286E+04 -.120E+01 -.806E+00 -.286E+04 0.188E-01 -.361E-04 -.948E+00 -.676E-03 -.330E-03 0.152E-02
0.163E+00 -.157E+01 0.106E+04 -.167E+00 0.155E+01 -.106E+04 0.135E-01 0.245E-01 -.368E+00 -.161E-03 -.184E-02 0.327E-03
-.200E+01 0.192E+00 0.106E+04 0.202E+01 -.181E+00 -.106E+04 -.150E-01 -.882E-02 -.377E+00 0.155E-02 -.111E-02 0.818E-03
-.227E+01 -.222E+01 0.105E+04 0.228E+01 0.222E+01 -.105E+04 -.171E-01 -.914E-02 -.419E+00 0.202E-03 0.287E-04 0.178E-03
0.441E+01 -.520E-01 0.105E+04 -.440E+01 0.332E-01 -.105E+04 -.109E-01 0.316E-01 -.408E+00 0.103E-03 -.214E-02 0.145E-02
-.448E+00 0.168E+01 0.106E+04 0.436E+00 -.167E+01 -.106E+04 0.205E-01 -.909E-02 -.359E+00 -.156E-02 0.125E-02 0.923E-03
0.399E+01 0.467E+01 0.104E+04 -.394E+01 -.463E+01 -.104E+04 -.556E-01 -.512E-01 -.501E+00 -.146E-02 0.941E-03 0.176E-02
0.563E+00 -.120E+01 0.106E+04 -.534E+00 0.124E+01 -.106E+04 -.327E-01 -.334E-01 -.343E+00 0.324E-03 0.216E-02 0.824E-03
0.662E+00 0.132E+01 0.104E+04 -.535E+00 -.126E+01 -.104E+04 -.125E+00 -.525E-01 -.479E+00 0.176E-02 0.114E-02 0.160E-02
-.353E+01 -.420E+00 0.107E+04 0.353E+01 0.429E+00 -.107E+04 -.113E-01 -.321E-02 -.339E+00 -.335E-05 -.461E-03 0.124E-03
-.399E+00 -.499E+01 0.107E+04 0.405E+00 0.494E+01 -.107E+04 -.104E-01 0.539E-01 -.425E+00 0.148E-03 -.180E-03 -.315E-03
0.135E+01 -.849E+00 0.107E+04 -.137E+01 0.829E+00 -.107E+04 0.364E-01 0.303E-01 -.306E+00 -.165E-02 -.141E-02 0.706E-03
0.228E+01 -.345E+01 0.107E+04 -.231E+01 0.340E+01 -.107E+04 0.389E-01 0.549E-01 -.356E+00 -.187E-03 -.212E-02 -.174E-03
-.328E+01 0.255E+01 0.106E+04 0.324E+01 -.253E+01 -.106E+04 0.346E-01 -.173E-01 -.466E+00 0.134E-02 0.126E-02 0.377E-03
0.149E+00 0.135E+01 0.106E+04 -.173E+00 -.134E+01 -.106E+04 0.249E-01 -.160E-01 -.390E+00 -.401E-03 0.356E-03 -.216E-03
-.888E+00 0.472E+01 0.106E+04 0.814E+00 -.474E+01 -.106E+04 0.775E-01 0.216E-01 -.339E+00 -.166E-02 0.924E-03 0.716E-03
-.337E+00 -.163E+01 0.106E+04 0.347E+00 0.166E+01 -.106E+04 -.112E-01 -.345E-01 -.343E+00 0.164E-02 0.119E-02 -.252E-03
0.705E+01 0.159E+02 -.758E+03 -.714E+01 -.158E+02 0.758E+03 0.100E+00 -.892E-01 0.774E-01 -.245E-02 -.214E-03 -.826E-03
0.127E+02 -.101E+02 -.759E+03 -.127E+02 0.100E+02 0.758E+03 -.500E-02 0.810E-01 0.277E+00 -.110E-02 -.310E-02 -.976E-03
0.150E+02 0.102E+02 -.804E+03 -.147E+02 -.101E+02 0.804E+03 -.280E+00 -.153E+00 -.410E-01 -.196E-03 -.431E-03 -.696E-03
0.511E+01 -.523E+01 -.776E+03 -.513E+01 0.522E+01 0.775E+03 0.219E-01 0.126E-01 0.415E+00 0.827E-03 -.301E-02 -.769E-03
-.108E+01 0.152E+02 -.774E+03 0.111E+01 -.152E+02 0.774E+03 -.209E-01 -.243E-01 0.420E+00 -.212E-02 0.152E-02 -.747E-03
-.161E+01 -.232E+01 -.783E+03 0.164E+01 0.233E+01 0.782E+03 -.282E-01 -.302E-02 0.456E+00 -.865E-03 0.541E-04 -.797E-03
0.342E+01 0.979E+01 -.782E+03 -.344E+01 -.984E+01 0.782E+03 0.298E-01 0.623E-01 0.415E+00 -.141E-02 0.242E-02 -.539E-03
0.614E+01 -.655E+01 -.770E+03 -.610E+01 0.657E+01 0.770E+03 -.447E-01 -.941E-02 0.509E+00 -.633E-03 -.184E-02 -.104E-02
-.125E+02 -.870E+01 -.767E+03 0.125E+02 0.866E+01 0.766E+03 0.112E-01 0.561E-01 0.372E+00 0.963E-03 -.970E-03 -.334E-03
-.141E+02 0.118E+02 -.741E+03 0.141E+02 -.119E+02 0.741E+03 0.565E-02 0.102E+00 0.404E+00 -.883E-04 0.615E-03 -.368E-03
-.566E+01 -.136E+02 -.728E+03 0.568E+01 0.136E+02 0.727E+03 -.287E-01 -.417E-01 0.312E+00 -.678E-03 -.123E-02 -.309E-03
-.523E+01 0.471E+01 -.774E+03 0.528E+01 -.478E+01 0.774E+03 -.504E-01 0.818E-01 0.493E+00 0.269E-02 0.422E-03 -.288E-03
-.626E+01 -.106E+02 -.772E+03 0.624E+01 0.107E+02 0.771E+03 0.277E-01 -.305E-01 0.468E+00 0.627E-03 0.129E-02 -.373E-03
0.881E+00 0.872E+00 -.784E+03 -.897E+00 -.833E+00 0.783E+03 0.506E-02 -.392E-01 0.425E+00 0.220E-02 0.301E-02 -.352E-03
0.151E+01 -.152E+02 -.753E+03 -.157E+01 0.153E+02 0.753E+03 0.766E-01 -.834E-01 0.574E+00 0.881E-03 -.542E-03 -.744E-03
-.310E+01 0.516E+01 -.780E+03 0.311E+01 -.516E+01 0.780E+03 -.206E-01 0.717E-02 0.387E+00 0.133E-02 0.202E-02 -.587E-03
-.176E+02 0.325E+02 -.237E+04 0.177E+02 -.329E+02 0.237E+04 -.441E-01 0.374E+00 0.262E+01 -.788E-03 -.151E-03 -.645E-03
0.137E+02 0.728E+02 -.258E+04 -.137E+02 -.732E+02 0.258E+04 -.721E-02 0.391E+00 0.968E+00 -.206E-02 0.128E-02 -.125E-02
0.641E+02 0.446E+02 -.248E+04 -.647E+02 -.450E+02 0.248E+04 0.586E+00 0.409E+00 0.236E+01 -.127E-02 -.137E-02 -.194E-02
-.267E+02 0.616E+02 -.259E+04 0.267E+02 -.617E+02 0.259E+04 -.587E-01 0.157E+00 0.577E+00 -.305E-03 0.182E-02 -.309E-03
0.127E+02 -.850E+02 -.249E+04 -.126E+02 0.856E+02 0.249E+04 -.884E-01 -.570E+00 0.828E+00 0.727E-04 -.182E-02 -.416E-03
0.583E+01 -.219E+02 -.262E+04 -.585E+01 0.219E+02 0.262E+04 0.216E-01 -.341E-01 0.840E+00 0.794E-03 0.110E-04 0.342E-04
0.453E+02 -.460E+02 -.257E+04 -.455E+02 0.463E+02 0.257E+04 0.187E+00 -.279E+00 0.749E+00 -.169E-03 -.294E-02 -.941E-03
0.341E+01 0.836E+01 -.263E+04 -.342E+01 -.841E+01 0.263E+04 0.151E-01 0.710E-01 0.918E+00 -.136E-02 0.183E-03 -.386E-03
0.253E+02 0.355E+02 -.263E+04 -.254E+02 -.357E+02 0.263E+04 0.630E-01 0.208E+00 0.104E+01 -.393E-04 0.167E-02 -.196E-02
0.263E+02 0.102E+02 -.261E+04 -.265E+02 -.102E+02 0.261E+04 0.224E+00 0.402E-01 0.103E+01 0.101E-02 -.150E-02 -.198E-02
-.124E+02 0.197E+02 -.263E+04 0.124E+02 -.197E+02 0.263E+04 -.524E-02 0.248E-01 0.893E+00 0.241E-02 0.212E-02 -.970E-03
-.629E+02 0.144E+02 -.255E+04 0.632E+02 -.144E+02 0.255E+04 -.275E+00 0.145E-01 0.620E+00 0.110E-02 -.120E-03 -.829E-03
-.729E+01 -.507E+01 -.263E+04 0.731E+01 0.508E+01 0.263E+04 -.141E-01 -.379E-02 0.916E+00 -.905E-03 0.140E-02 -.817E-03
-.437E+02 -.688E+02 -.254E+04 0.439E+02 0.689E+02 0.254E+04 -.179E+00 -.955E-01 0.265E+00 0.118E-03 -.468E-03 -.204E-03
-.187E+01 -.367E+02 -.262E+04 0.192E+01 0.367E+02 0.262E+04 -.588E-01 -.803E-02 0.885E+00 0.147E-02 0.141E-02 -.485E-03
-.167E+02 -.257E+02 -.262E+04 0.166E+02 0.257E+02 0.262E+04 0.630E-02 0.158E-01 0.916E+00 -.158E-04 -.154E-02 -.786E-03
-.605E+02 0.777E+02 -.290E+03 0.657E+02 -.840E+02 0.289E+03 -.518E+01 0.630E+01 0.738E+00 0.181E-05 0.228E-04 0.164E-04
-.500E+02 -.772E+02 -.282E+03 0.539E+02 0.837E+02 0.280E+03 -.390E+01 -.666E+01 0.160E+01 0.625E-05 -.155E-04 0.341E-05
-.457E+02 0.104E+02 -.307E+03 0.535E+02 -.114E+02 0.308E+03 -.778E+01 0.906E+00 -.363E+00 -.110E-04 -.407E-04 -.282E-04
0.315E+02 -.898E+02 -.312E+03 -.332E+02 0.979E+02 0.312E+03 0.153E+01 -.806E+01 -.377E-02 -.814E-05 -.718E-04 0.621E-05
-.183E+00 0.337E+02 -.176E+04 -.387E+02 -.353E+02 0.177E+04 0.388E+02 0.165E+01 -.111E+02 -.129E-05 0.200E-04 -.507E-04
0.151E+03 0.412E+02 -.187E+04 -.181E+03 -.744E+02 0.188E+04 0.294E+02 0.330E+02 -.585E+01 -.843E-04 -.356E-03 -.411E-03
-.307E+03 0.340E+02 -.145E+04 0.356E+03 -.346E+02 0.144E+04 -.488E+02 0.568E+00 0.990E+01 0.192E-03 -.350E-04 0.156E-02
0.151E+03 -.244E+03 -.147E+04 -.178E+03 0.286E+03 0.147E+04 0.264E+02 -.420E+02 0.106E+01 0.382E-04 0.123E-03 0.154E-02
0.860E+02 0.209E+03 -.152E+04 -.893E+02 -.215E+03 0.153E+04 0.319E+01 0.661E+01 -.234E+01 0.129E-03 -.422E-04 0.148E-02
-----------------------------------------------------------------------------------------------
-.339E+02 0.712E+01 0.659E+01 -.426E-13 -.455E-12 0.191E-10 0.339E+02 -.712E+01 -.659E+01 0.299E-03 -.375E-03 -.374E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.04390 6.38464 29.04898 0.003913 0.000293 0.008676
9.65960 8.78278 29.04470 0.003291 -0.001640 0.014540
8.27599 6.38575 29.04999 -0.002658 -0.003970 -0.006344
6.88815 8.78544 29.04135 -0.000505 0.002777 0.005250
12.43200 3.98248 0.00549 0.001257 0.000877 0.015407
11.04559 1.58463 29.04897 0.004916 -0.001516 0.000291
9.66099 3.98250 29.04493 0.000396 -0.002652 0.006879
2.73191 1.58543 0.00750 -0.002499 -0.003932 0.016195
15.20161 8.78651 29.04194 -0.000934 -0.004966 0.004117
13.81474 6.38345 29.05137 0.005406 0.000984 0.009393
12.43104 8.78364 29.04420 0.000193 -0.000477 0.010236
5.50179 6.38530 29.04846 -0.004749 -0.004408 -0.002891
8.27570 1.58121 29.04738 -0.005631 -0.001999 0.003515
6.88797 3.98180 29.04678 -0.001503 -0.001821 0.005722
5.50008 1.58137 0.00354 0.008096 -0.000185 0.013545
4.11383 3.98171 0.00449 0.003666 0.000703 0.020016
12.43098 7.17942 2.29248 0.009051 0.004537 -0.003490
11.04820 4.78144 2.29421 0.008710 0.000992 -0.005835
9.66221 7.18112 2.29836 -0.001429 -0.000592 -0.016967
13.82245 4.77792 2.31128 -0.000728 0.010768 -0.013269
11.04498 9.58076 2.29350 0.006487 0.004540 -0.001406
4.11980 2.38644 2.31934 0.001096 -0.002440 -0.017331
8.27895 9.58360 2.29037 -0.003083 0.009848 -0.003499
12.44625 2.38717 2.31020 0.003662 0.007111 0.000588
8.27666 4.77927 2.28524 -0.008049 0.005877 -0.008649
6.89059 7.18378 2.28570 -0.004180 0.000088 -0.014325
5.50188 4.77948 2.29378 0.007999 0.008893 -0.007861
15.20221 7.17914 2.28614 0.007143 0.002597 -0.011894
9.66468 2.38178 2.29359 -0.001300 0.004540 -0.009015
13.81761 9.58486 2.29165 -0.000300 -0.002666 -0.006730
6.88318 2.38176 2.29312 0.001991 0.011428 -0.003749
16.59317 9.58986 2.28461 0.001097 -0.007090 -0.001787
5.49363 3.18431 4.56986 0.008073 -0.000509 0.005956
4.11995 5.57955 4.56099 -0.004472 0.017956 0.021147
2.74971 3.18878 4.60679 -0.000700 -0.000900 0.012434
12.42976 5.57754 4.55752 0.006409 0.003127 0.023048
6.88879 0.78158 4.55471 0.009154 0.000288 0.005848
11.04974 7.97883 4.55302 0.001151 0.007654 0.015997
4.11550 0.77354 4.56128 0.006495 0.017753 0.024221
13.82226 7.98523 4.54208 -0.000979 0.010315 0.015800
9.66323 5.57167 4.55471 0.001194 0.017809 -0.004524
8.27989 3.16993 4.53692 -0.000812 0.017469 0.005200
6.89708 5.58822 4.53241 -0.001315 0.001623 0.004860
11.05714 3.17383 4.55371 -0.004606 0.007647 0.007282
8.27374 7.98538 4.54760 0.003934 -0.001369 0.002681
1.35206 0.78607 4.55548 -0.009150 0.003427 0.009820
5.50142 7.99590 4.52895 0.011942 -0.009686 0.018750
9.66608 0.78195 4.55417 -0.004109 0.008144 0.007689
6.89295 3.97434 6.77952 -0.024970 0.022054 0.021048
5.50006 1.55753 6.85783 0.012799 0.022746 -0.023019
4.08892 3.99403 6.92773 0.011502 -0.003054 -0.061399
8.27920 1.56586 6.86422 -0.008416 0.032774 -0.038534
5.51410 6.41290 6.80978 0.000598 -0.009625 -0.008739
15.20600 8.78455 6.85512 -0.002091 0.007137 -0.037317
13.80237 6.40133 6.84109 0.011619 -0.001104 -0.017763
12.43140 8.77610 6.85756 0.007274 0.024887 -0.029766
2.72876 1.56458 6.87543 -0.016111 -0.007568 -0.020156
12.41497 3.97825 6.87167 -0.018574 0.014305 -0.018317
11.04880 1.57380 6.86299 -0.011817 0.012714 -0.024418
9.67381 3.97384 6.85254 -0.016950 0.017908 -0.041844
9.66233 8.77449 6.86127 -0.002773 0.002730 -0.030363
8.29178 6.38849 6.85400 -0.015193 -0.002406 -0.047042
6.89435 8.78160 6.85261 -0.003899 0.002498 -0.040240
11.04626 6.37771 6.86278 -0.018679 0.013364 -0.031444
7.75729 3.52046 9.23694 0.094829 -0.006313 -0.109604
7.63123 5.08328 9.12601 0.003205 -0.143877 -0.012057
5.31716 4.39444 9.30598 -0.027301 -0.065178 0.086877
4.17471 5.44585 9.25951 -0.114189 0.049198 -0.034811
7.12042 4.26032 9.32836 -0.050210 -0.005915 0.167147
4.33075 4.47948 9.26247 0.075558 -0.229608 -0.104731
8.75193 4.28652 11.71438 0.071392 -0.045597 0.154721
6.59759 5.51671 11.97031 0.124254 -0.245577 0.148555
7.33326 4.26314 12.01270 -0.144887 0.406262 -0.022323
-----------------------------------------------------------------------------------
total drift: -0.000271 0.000299 -0.006197
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4388530749 eV
energy without entropy= -455.4399748988 energy(sigma->0) = -455.43922702
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.201 7.791
4 0.375 0.213 7.204 7.791
5 0.375 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 7.835
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 1.157 0.630 0.351 2.137
66 1.144 0.622 0.343 2.109
67 1.150 0.672 0.344 2.166
68 1.170 0.628 0.350 2.149
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 0.777
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): 6388.077
User time (sec): 5045.045
System time (sec): 1343.032
Elapsed time (sec): 6401.954
Maximum memory used (kb): 220528.
Average memory used (kb): N/A
Minor page faults: 377273
Major page faults: 7
Voluntary context switches: 3574