./iterations/neb0_image01_iter33_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 2024.09.20 01:37:26
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- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.414 0.915 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 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 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80
19 2.80
4 0.164 0.915 1.000- 12 2.77 2 2.77 3 2.77 6 2.77 9 2.77 8 2.77 32 2.80 23 2.80
26 2.80
5 0.914 0.415 0.000- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80
20 2.80
6 0.914 0.165 1.000- 13 2.77 7 2.77 5 2.77 9 2.77 4 2.77 8 2.77 32 2.80 29 2.80
24 2.82
7 0.664 0.415 1.000- 6 2.77 13 2.77 5 2.77 14 2.77 1 2.77 3 2.77 25 2.80 18 2.80
29 2.80
8 0.164 0.165 0.000- 5 2.77 16 2.77 15 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 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 32 2.80 30 2.80
28 2.80
10 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 16 2.77 9 2.77 12 2.77 28 2.79 17 2.79
20 2.81
11 0.664 0.915 1.000- 10 2.77 15 2.77 1 2.77 9 2.77 2 2.77 13 2.77 21 2.80 30 2.80
17 2.80
12 0.164 0.665 0.000- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.80
27 2.80
13 0.664 0.165 1.000- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80
31 2.80
14 0.414 0.415 1.000- 7 2.77 13 2.77 12 2.77 15 2.77 16 2.77 3 2.77 25 2.79 31 2.80
27 2.80
15 0.414 0.165 0.000- 11 2.77 8 2.77 2 2.77 16 2.77 14 2.77 13 2.77 31 2.79 21 2.80
22 2.81
16 0.164 0.415 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.80 20 2.80
22 2.81
17 0.748 0.748 0.079- 40 2.76 38 2.76 18 2.77 19 2.77 36 2.77 28 2.77 21 2.77 20 2.77
30 2.78 10 2.79 1 2.80 11 2.80
18 0.748 0.498 0.079- 36 2.77 17 2.77 41 2.77 29 2.77 44 2.77 19 2.77 24 2.77 25 2.77
20 2.77 5 2.79 1 2.80 7 2.80
19 0.498 0.748 0.079- 38 2.76 45 2.76 17 2.77 26 2.77 21 2.77 25 2.77 41 2.77 18 2.77
23 2.77 3 2.80 1 2.80 2 2.81
20 0.998 0.498 0.079- 24 2.76 36 2.76 22 2.76 34 2.76 27 2.77 28 2.77 18 2.77 17 2.77
35 2.79 16 2.80 5 2.80 10 2.81
21 0.498 0.998 0.079- 39 2.77 23 2.77 38 2.77 37 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.78 15 2.80 2 2.80 11 2.80
22 0.248 0.249 0.079- 33 2.76 24 2.76 20 2.76 27 2.76 31 2.77 39 2.77 23 2.77 21 2.78
35 2.78 16 2.81 15 2.81 8 2.81
23 0.248 0.998 0.079- 21 2.77 46 2.77 39 2.77 24 2.77 32 2.77 19 2.77 45 2.77 22 2.77
26 2.77 8 2.79 2 2.80 4 2.80
24 0.999 0.249 0.079- 44 2.76 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
35 2.80 8 2.80 5 2.80 6 2.82
25 0.498 0.498 0.079- 43 2.76 42 2.77 41 2.77 26 2.77 19 2.77 29 2.77 31 2.77 18 2.77
27 2.77 14 2.79 3 2.80 7 2.80
26 0.248 0.748 0.079- 47 2.76 43 2.76 45 2.77 19 2.77 25 2.77 23 2.77 28 2.77 32 2.77
27 2.77 3 2.80 12 2.80 4 2.80
27 0.248 0.498 0.079- 43 2.76 22 2.76 20 2.77 31 2.77 34 2.77 28 2.77 25 2.77 26 2.77
33 2.78 16 2.80 14 2.80 12 2.80
28 0.998 0.748 0.079- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 34 2.78 30 2.78
32 2.78 12 2.79 10 2.79 9 2.80
29 0.748 0.248 0.079- 42 2.75 44 2.76 32 2.77 18 2.77 48 2.77 30 2.77 25 2.77 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.748 0.998 0.079- 40 2.76 37 2.76 48 2.77 29 2.77 21 2.77 32 2.77 31 2.77 17 2.78
28 2.78 13 2.80 9 2.80 11 2.80
31 0.497 0.249 0.079- 42 2.76 22 2.77 27 2.77 37 2.77 21 2.77 25 2.77 30 2.77 33 2.78
29 2.78 15 2.79 14 2.80 13 2.80
32 0.998 0.999 0.079- 47 2.76 46 2.77 29 2.77 48 2.77 23 2.77 26 2.77 30 2.77 24 2.78
28 2.78 6 2.80 4 2.80 9 2.80
33 0.330 0.331 0.157- 35 2.75 49 2.75 22 2.76 34 2.76 39 2.77 27 2.78 31 2.78 37 2.78
43 2.78 42 2.78 50 2.80 51 2.84
34 0.082 0.581 0.157- 35 2.76 20 2.76 33 2.76 27 2.77 40 2.77 28 2.78 43 2.78 36 2.78
47 2.78 53 2.78 55 2.79 51 2.84
35 0.083 0.332 0.158- 33 2.75 34 2.76 39 2.77 36 2.77 58 2.78 22 2.78 57 2.78 46 2.78
44 2.79 20 2.79 24 2.80 51 2.80
36 0.831 0.581 0.157- 20 2.76 18 2.77 41 2.77 44 2.77 38 2.77 17 2.77 35 2.77 34 2.78
40 2.78 55 2.78 64 2.80 58 2.80
37 0.581 0.081 0.157- 42 2.76 30 2.76 31 2.77 40 2.77 21 2.77 48 2.77 38 2.77 39 2.78
33 2.78 50 2.79 56 2.80 52 2.81
38 0.582 0.831 0.157- 19 2.76 17 2.76 39 2.77 21 2.77 36 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.331 0.081 0.157- 22 2.77 45 2.77 21 2.77 23 2.77 38 2.77 46 2.77 35 2.77 33 2.77
37 2.78 50 2.79 57 2.80 61 2.80
40 0.831 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77
36 2.78 55 2.79 56 2.80 54 2.81
41 0.582 0.581 0.157- 43 2.76 36 2.77 25 2.77 18 2.77 19 2.77 42 2.77 44 2.77 38 2.78
45 2.78 64 2.80 60 2.80 62 2.80
42 0.582 0.331 0.156- 49 2.75 29 2.75 31 2.76 48 2.76 37 2.76 25 2.77 41 2.77 44 2.77
43 2.78 33 2.78 60 2.82 52 2.82
43 0.332 0.582 0.156- 25 2.76 26 2.76 27 2.76 45 2.76 41 2.76 49 2.77 34 2.78 47 2.78
42 2.78 33 2.78 53 2.78 62 2.82
44 0.832 0.331 0.157- 24 2.76 46 2.76 29 2.76 36 2.77 48 2.77 18 2.77 42 2.77 41 2.77
35 2.79 58 2.79 60 2.80 59 2.81
45 0.331 0.831 0.157- 19 2.76 43 2.76 26 2.77 39 2.77 47 2.77 46 2.77 23 2.77 38 2.78
41 2.78 63 2.79 61 2.80 62 2.81
46 0.081 0.082 0.157- 24 2.76 44 2.76 32 2.77 47 2.77 23 2.77 39 2.77 48 2.77 45 2.77
35 2.78 57 2.80 59 2.80 63 2.81
47 0.081 0.832 0.156- 32 2.76 26 2.76 28 2.76 48 2.76 40 2.77 46 2.77 45 2.77 53 2.77
34 2.78 43 2.78 54 2.81 63 2.81
48 0.831 0.081 0.157- 47 2.76 42 2.76 40 2.77 44 2.77 46 2.77 30 2.77 29 2.77 32 2.77
37 2.77 59 2.80 52 2.80 54 2.80
49 0.417 0.413 0.234- 66 2.71 65 2.73 33 2.75 42 2.75 43 2.77 60 2.77 52 2.77 62 2.78
50 2.79 51 2.80 53 2.80
50 0.416 0.162 0.236- 56 2.76 61 2.76 52 2.78 57 2.78 49 2.79 37 2.79 39 2.79 33 2.80
51 2.81
51 0.163 0.416 0.238- 67 2.75 55 2.78 68 2.78 58 2.78 53 2.80 49 2.80 57 2.80 35 2.80
50 2.81 34 2.84 33 2.84
52 0.666 0.163 0.236- 54 2.76 59 2.77 56 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.81
42 2.82
53 0.165 0.667 0.235- 63 2.74 54 2.76 62 2.77 47 2.77 34 2.78 43 2.78 51 2.80 55 2.80
49 2.80
54 0.915 0.914 0.236- 53 2.76 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81
47 2.81
55 0.913 0.666 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.78 40 2.79 58 2.79 34 2.79
53 2.80
56 0.665 0.914 0.236- 55 2.75 50 2.76 52 2.77 54 2.77 61 2.77 64 2.77 38 2.80 40 2.80
37 2.80
57 0.165 0.162 0.236- 63 2.76 61 2.77 59 2.77 50 2.78 35 2.78 58 2.79 46 2.80 39 2.80
51 2.80
58 0.914 0.414 0.236- 60 2.75 64 2.77 59 2.77 51 2.78 35 2.78 55 2.79 57 2.79 44 2.79
36 2.80
59 0.915 0.164 0.236- 52 2.77 54 2.77 58 2.77 60 2.77 57 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.666 0.414 0.236- 58 2.75 64 2.77 49 2.77 59 2.77 62 2.78 52 2.78 41 2.80 44 2.80
42 2.82
61 0.415 0.913 0.236- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 45 2.80 38 2.80
39 2.80
62 0.416 0.664 0.236- 64 2.76 61 2.76 66 2.76 53 2.77 63 2.77 60 2.78 49 2.78 41 2.80
45 2.81 43 2.82
63 0.165 0.914 0.236- 53 2.74 57 2.76 61 2.77 59 2.77 62 2.77 54 2.77 45 2.79 46 2.81
47 2.81
64 0.665 0.664 0.236- 62 2.76 55 2.76 61 2.76 60 2.77 58 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.503 0.368 0.323- 69 0.97 66 1.55 67 2.43 49 2.73
66 0.418 0.528 0.316- 69 0.97 65 1.55 67 2.33 49 2.71 62 2.76
67 0.254 0.456 0.322- 70 0.99 68 1.56 66 2.33 65 2.43 51 2.75
68 0.094 0.562 0.320- 70 0.98 67 1.56 51 2.78
69 0.409 0.447 0.323- 65 0.97 66 0.97
70 0.162 0.462 0.317- 68 0.98 67 0.99
71 0.561 0.448 0.400-
72 0.304 0.575 0.412-
73 0.435 0.446 0.411-
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)
0.664127440 0.665260570 0.999910530
0.414370070 0.915000530 0.999823520
0.414340420 0.665292220 0.999963440
0.164274990 0.915209700 0.999736100
0.914405750 0.415021280 0.000054440
0.914249910 0.165202780 0.999851070
0.664387480 0.415070290 0.999791290
0.164208920 0.165320540 0.000040170
0.914191670 0.915308550 0.999839690
0.914147260 0.665213840 0.999979780
0.664295420 0.915143150 0.999807300
0.164310560 0.665252810 0.000002720
0.664487250 0.165047360 0.999851370
0.414364790 0.415110420 0.999977240
0.414319000 0.165032450 0.000018070
0.164234690 0.415099030 0.999954540
0.747804610 0.748083990 0.078910100
0.747893020 0.498298180 0.078875450
0.497824010 0.748252660 0.079102240
0.998266210 0.497963420 0.079303990
0.497627880 0.998289200 0.078899130
0.247567510 0.248826280 0.079410480
0.247881940 0.998493730 0.078788050
0.998521590 0.248894530 0.079327630
0.497782480 0.498297900 0.078854520
0.247893400 0.748290490 0.078914960
0.247673690 0.498112940 0.079040180
0.997900520 0.747865050 0.078821320
0.747935580 0.248360230 0.078947530
0.747638350 0.998482560 0.078897580
0.497118920 0.248531010 0.078937340
0.997807570 0.998644590 0.078788330
0.330474950 0.331491940 0.157090830
0.081511000 0.581281670 0.156919000
0.082566790 0.332086770 0.158105830
0.831146420 0.581030930 0.156694950
0.581492340 0.081431560 0.156632340
0.581569820 0.831258760 0.156621070
0.331493190 0.080777230 0.156747290
0.831363260 0.831705330 0.156374840
0.581563890 0.580743840 0.156795720
0.582076930 0.330500850 0.156270280
0.331706910 0.581723170 0.156377800
0.831990750 0.330879680 0.156569310
0.331111330 0.831339100 0.156633250
0.081285160 0.081595380 0.156577730
0.080656760 0.832205170 0.156174250
0.831478490 0.081387880 0.156740770
0.416672600 0.413331780 0.233600330
0.416140250 0.162121430 0.235613150
0.163378060 0.415891380 0.237806350
0.665924110 0.163185100 0.236071730
0.164667120 0.667254240 0.234594390
0.914858740 0.914409150 0.235781620
0.912852990 0.665869210 0.235142400
0.665110850 0.913896330 0.235691250
0.165469440 0.162441450 0.235839690
0.913618560 0.414032230 0.235821840
0.915098250 0.163786980 0.235790670
0.665903970 0.413914670 0.235872390
0.415333830 0.913329010 0.235729430
0.415856950 0.664479930 0.236287370
0.165325230 0.913991260 0.235665680
0.664640250 0.663946320 0.235810900
0.502560400 0.368344550 0.323327640
0.418061610 0.527648680 0.315923790
0.253564700 0.455964920 0.321626220
0.093863540 0.562080100 0.320272030
0.409127830 0.447174810 0.323074920
0.161913020 0.462054770 0.317334020
0.560509020 0.448486330 0.400482510
0.303569370 0.575112340 0.411514750
0.434802630 0.445860850 0.411360970
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)
0.66412744 0.66526057 0.99991053
0.41437007 0.91500053 0.99982352
0.41434042 0.66529222 0.99996344
0.16427499 0.91520970 0.99973610
0.91440575 0.41502128 0.00005444
0.91424991 0.16520278 0.99985107
0.66438748 0.41507029 0.99979129
0.16420892 0.16532054 0.00004017
0.91419167 0.91530855 0.99983969
0.91414726 0.66521384 0.99997978
0.66429542 0.91514315 0.99980730
0.16431056 0.66525281 0.00000272
0.66448725 0.16504736 0.99985137
0.41436479 0.41511042 0.99997724
0.41431900 0.16503245 0.00001807
0.16423469 0.41509903 0.99995454
0.74780461 0.74808399 0.07891010
0.74789302 0.49829818 0.07887545
0.49782401 0.74825266 0.07910224
0.99826621 0.49796342 0.07930399
0.49762788 0.99828920 0.07889913
0.24756751 0.24882628 0.07941048
0.24788194 0.99849373 0.07878805
0.99852159 0.24889453 0.07932763
0.49778248 0.49829790 0.07885452
0.24789340 0.74829049 0.07891496
0.24767369 0.49811294 0.07904018
0.99790052 0.74786505 0.07882132
0.74793558 0.24836023 0.07894753
0.74763835 0.99848256 0.07889758
0.49711892 0.24853101 0.07893734
0.99780757 0.99864459 0.07878833
0.33047495 0.33149194 0.15709083
0.08151100 0.58128167 0.15691900
0.08256679 0.33208677 0.15810583
0.83114642 0.58103093 0.15669495
0.58149234 0.08143156 0.15663234
0.58156982 0.83125876 0.15662107
0.33149319 0.08077723 0.15674729
0.83136326 0.83170533 0.15637484
0.58156389 0.58074384 0.15679572
0.58207693 0.33050085 0.15627028
0.33170691 0.58172317 0.15637780
0.83199075 0.33087968 0.15656931
0.33111133 0.83133910 0.15663325
0.08128516 0.08159538 0.15657773
0.08065676 0.83220517 0.15617425
0.83147849 0.08138788 0.15674077
0.41667260 0.41333178 0.23360033
0.41614025 0.16212143 0.23561315
0.16337806 0.41589138 0.23780635
0.66592411 0.16318510 0.23607173
0.16466712 0.66725424 0.23459439
0.91485874 0.91440915 0.23578162
0.91285299 0.66586921 0.23514240
0.66511085 0.91389633 0.23569125
0.16546944 0.16244145 0.23583969
0.91361856 0.41403223 0.23582184
0.91509825 0.16378698 0.23579067
0.66590397 0.41391467 0.23587239
0.41533383 0.91332901 0.23572943
0.41585695 0.66447993 0.23628737
0.16532523 0.91399126 0.23566568
0.66464025 0.66394632 0.23581090
0.50256040 0.36834455 0.32332764
0.41806161 0.52764868 0.31592379
0.25356470 0.45596492 0.32162622
0.09386354 0.56208010 0.32027203
0.40912783 0.44717481 0.32307492
0.16191302 0.46205477 0.31733402
0.56050902 0.44848633 0.40048251
0.30356937 0.57511234 0.41151475
0.43480263 0.44586085 0.41136097
position of ions in cartesian coordinates (Angst):
11.05095278 6.38752384 29.04981141
9.66633879 8.78541126 29.04728356
8.28176461 6.38782773 29.05134857
6.89471926 8.78741961 29.04474380
12.43857437 3.98484209 0.00158161
11.05199030 1.58620057 29.04808395
9.66691859 3.98531266 29.04634720
2.73701391 1.58733125 0.00116704
15.20951820 8.78836873 29.04775334
13.82263839 6.38707516 29.05182329
12.43802667 8.78678063 29.04681233
5.50949018 6.38744934 0.00007902
8.28203519 1.58470830 29.04809267
6.89516457 3.98569797 29.05174950
5.50836226 1.58456514 0.00052498
4.12193412 3.98558861 29.05109001
12.43780063 7.18275596 2.29252864
11.05410575 4.78442831 2.29152197
9.66722582 7.18437545 2.29811077
13.82811246 4.78121410 2.30397209
11.05111633 9.58511049 2.29220993
4.12411210 2.38911468 2.30706588
8.28334196 9.58707429 2.28898279
12.45024296 2.38976999 2.30465889
8.28115374 4.78442562 2.29091390
6.89647994 7.18473868 2.29266983
5.50719737 4.78264972 2.29630777
15.20937520 7.18065380 2.28994936
9.66905916 2.38463989 2.29361607
13.82402920 9.58696704 2.29216490
6.88922673 2.38627964 2.29332002
16.59852844 9.58852278 2.28899092
5.50155150 3.18283206 4.56386732
4.12600998 5.58119735 4.55887524
2.75631602 3.18854334 4.59335551
12.43575268 5.57878986 4.55236605
6.89835897 0.78186812 4.55054708
11.05584735 7.98136157 4.55021965
4.12301624 0.77558555 4.55388665
13.82775769 7.98564933 4.54306608
9.66706475 5.57603335 4.55529366
8.28554334 3.17331607 4.54002836
6.90235435 5.58543642 4.54315207
11.05841281 3.17695342 4.54871590
8.27948457 7.98213296 4.55057351
1.35352030 0.78344104 4.54896052
5.50752090 7.99044856 4.53723846
9.66968819 0.78144872 4.55369723
6.91089123 3.96862030 6.78665273
5.51241718 1.55661488 6.84513001
4.11682910 3.99319639 6.90884775
8.28764217 1.56682774 6.85845286
5.52453815 6.40666614 6.81553257
15.21192816 8.77973310 6.85002447
13.81192196 6.39336772 6.83145358
12.44015558 8.77480924 6.84739900
2.73502908 1.55968756 6.85171154
12.42436413 3.97534569 6.85119295
11.05354734 1.57260672 6.85028739
9.67732564 3.97421694 6.85266155
9.66775792 8.76936210 6.84850822
8.29407534 6.38002850 6.86471772
6.89960881 8.77572072 6.84665613
11.04935278 6.37490502 6.85087512
7.61373620 3.53667375 9.39344740
7.56000103 5.06623822 9.17834771
5.33886498 4.37796396 9.34401704
4.15651841 5.39683276 9.30467456
7.01485026 4.29356539 9.38610527
4.35649078 4.43643588 9.21931829
8.70046866 4.30615800 11.63498237
6.55374947 5.52196230 11.95549554
7.29222032 4.28094936 11.95102786
--------------------------------------------------------------------------------------------------------
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 4704 (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) : 0.4220424E+04 (-0.2538346E+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 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14412.268278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010584 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64164124
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -401186.64551724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.60120978
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00229180
eigenvalues EBANDS = 2462.17002880
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4220.42420868 eV
energy without entropy = 4220.42650048 energy(sigma->0) = 4220.42497261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4325267E+04 (-0.3931680E+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 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14412.268278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010584 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64164124
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -401186.64551724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.60120978
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00301105
eigenvalues EBANDS = -1863.09667074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.84321010 eV
energy without entropy = -104.84019905 energy(sigma->0) = -104.84220642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.3223555E+03 (-0.3011463E+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 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14412.268278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010584 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64164124
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -401186.64551724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.60120978
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01183876
eigenvalues EBANDS = -2185.46704338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.19873293 eV
energy without entropy = -427.21057169 energy(sigma->0) = -427.20267919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) :-0.8504446E+01 (-0.8407144E+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 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14412.268278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010584 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64164124
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -401186.64551724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.60120978
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01298074
eigenvalues EBANDS = -2193.97263149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.70317906 eV
energy without entropy = -435.71615980 energy(sigma->0) = -435.70750598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11208
total energy-change (2. order) :-0.2766043E+00 (-0.2759542E+00)
number of electron 674.0000008 magnetization 69.8774972
augmentation part 188.3912915 magnetization 53.6210758
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14412.268278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99815E+01 rms(broyden)= 0.99811E+01
rms(prec ) = 0.10056E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64164124
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -401186.64551724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.60120978
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01300692
eigenvalues EBANDS = -2194.24926197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.97978337 eV
energy without entropy = -435.99279029 energy(sigma->0) = -435.98411901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9712
total energy-change (2. order) : 0.4831248E+02 (-0.1105273E+02)
number of electron 674.0000009 magnetization 66.9882584
augmentation part 199.3014367 magnetization 50.0273003
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.716597 electrons x Angstroem
Tr[quadrupol] -14399.686167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015023 eV
added-field ion interaction 34.072499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71220E+01 rms(broyden)= 0.71214E+01
rms(prec ) = 0.75592E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9369
0.9369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.70970146
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400340.56128101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24583140
PAW double counting = 52101.93836688 -50393.80345403
entropy T*S EENTRO = 0.01478604
eigenvalues EBANDS = -2941.01847008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.66730515 eV
energy without entropy = -387.68209119 energy(sigma->0) = -387.67223383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11094
total energy-change (2. order) :-0.3539264E+03 (-0.3747830E+02)
number of electron 674.0000008 magnetization 65.3472226
augmentation part 183.0195271 magnetization 47.9339993
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -5.867807 electrons x Angstroem
Tr[quadrupol] -14412.554592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.007291 eV
added-field ion interaction -226.478331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14051E+02 rms(broyden)= 0.14051E+02
rms(prec ) = 0.18632E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6400
1.1101 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1126.16660358
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -401195.93730285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.61658007
PAW double counting = 56296.54790404 -54623.81874028
entropy T*S EENTRO = -0.01080019
eigenvalues EBANDS = -2133.96519239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -741.59373381 eV
energy without entropy = -741.58293363 energy(sigma->0) = -741.59013375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10124
total energy-change (2. order) : 0.2401328E+03 (-0.1134120E+02)
number of electron 674.0000008 magnetization 62.6695726
augmentation part 196.5622812 magnetization 50.3447137
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 2.875675 electrons x Angstroem
Tr[quadrupol] -14415.561319
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.241926 eV
added-field ion interaction 110.991721 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91056E+01 rms(broyden)= 0.91053E+01
rms(prec ) = 0.10451E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6467
1.4341 0.3441 0.1620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1464.40202059
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400882.30903883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.04797526
PAW double counting = 58330.62264130 -56683.03054117
entropy T*S EENTRO = -0.00151193
eigenvalues EBANDS = -2520.99969407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -501.46093465 eV
energy without entropy = -501.45942273 energy(sigma->0) = -501.46043068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) : 0.9599524E+02 (-0.6784231E+01)
number of electron 674.0000009 magnetization 60.4499188
augmentation part 201.4094160 magnetization 47.8370099
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.219419 electrons x Angstroem
Tr[quadrupol] -14392.844629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001408 eV
added-field ion interaction 9.778189 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52412E+01 rms(broyden)= 0.52410E+01
rms(prec ) = 0.66768E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7096
1.7253 0.5762 0.4118 0.1251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.42900563
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400257.79742651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.48447103
PAW double counting = 60942.57645310 -59322.90244281
entropy T*S EENTRO = 0.00668279
eigenvalues EBANDS = -2925.06965357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.46569615 eV
energy without entropy = -405.47237894 energy(sigma->0) = -405.46792375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10227
total energy-change (2. order) : 0.8216219E+01 (-0.4116339E+01)
number of electron 674.0000009 magnetization 58.8323718
augmentation part 200.2405320 magnetization 44.1797430
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -1.880232 electrons x Angstroem
Tr[quadrupol] -14411.723191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.103425 eV
added-field ion interaction -72.570863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45858E+01 rms(broyden)= 0.45853E+01
rms(prec ) = 0.65220E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6911
1.8784 0.6853 0.3811 0.3811 0.1297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1280.97793774
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400770.68989425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.97255387
PAW double counting = 61382.44097815 -59755.50925734
entropy T*S EENTRO = -0.02321759
eigenvalues EBANDS = -2329.22579183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.24947704 eV
energy without entropy = -397.22625945 energy(sigma->0) = -397.24173784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10314
total energy-change (2. order) : 0.5413089E+01 (-0.2474120E+01)
number of electron 674.0000009 magnetization 56.9139991
augmentation part 199.4684680 magnetization 41.3979901
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.107530 electrons x Angstroem
Tr[quadrupol] -14425.159499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000338 eV
added-field ion interaction -4.471125 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47614E+01 rms(broyden)= 0.47612E+01
rms(prec ) = 0.61654E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6857
2.1994 0.7705 0.4114 0.4114 0.1338 0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.18076219
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -401021.06678019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94847734
PAW double counting = 61814.69788262 -60188.66717744
entropy T*S EENTRO = 0.00109735
eigenvalues EBANDS = -2143.73786390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.83638783 eV
energy without entropy = -391.83748518 energy(sigma->0) = -391.83675362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9967
total energy-change (2. order) : 0.1476849E+02 (-0.8043778E+00)
number of electron 674.0000009 magnetization 55.9912249
augmentation part 200.4771686 magnetization 40.3790116
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.591681 electrons x Angstroem
Tr[quadrupol] -14417.085754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010242 eV
added-field ion interaction 26.367661 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29961E+01 rms(broyden)= 0.29953E+01
rms(prec ) = 0.37919E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6404
2.0743 0.6668 0.6668 0.3531 0.3531 0.1317 0.2372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.00964456
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400831.26109487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00075840
PAW double counting = 62624.40280755 -61008.23191935
entropy T*S EENTRO = 0.00553992
eigenvalues EBANDS = -2338.80084586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.06789545 eV
energy without entropy = -377.07343536 energy(sigma->0) = -377.06974208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10115
total energy-change (2. order) : 0.8937187E+00 (-0.2818118E+00)
number of electron 674.0000009 magnetization 55.3658784
augmentation part 200.8776676 magnetization 39.3655900
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.652868 electrons x Angstroem
Tr[quadrupol] -14413.246867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012470 eV
added-field ion interaction 21.302772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25137E+01 rms(broyden)= 0.25137E+01
rms(prec ) = 0.32921E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5939
2.0922 0.5680 0.4677 0.4677 0.4103 0.4103 0.1324 0.2028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.94252736
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400748.72688777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.08553705
PAW double counting = 62318.77786395 -60700.12600386
entropy T*S EENTRO = -0.00069587
eigenvalues EBANDS = -2416.93373180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.17417674 eV
energy without entropy = -376.17348087 energy(sigma->0) = -376.17394478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10141
total energy-change (2. order) : 0.1468754E+01 (-0.1246445E+00)
number of electron 674.0000009 magnetization 54.0923730
augmentation part 200.9564522 magnetization 38.4655967
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.611690 electrons x Angstroem
Tr[quadrupol] -14410.619796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010946 eV
added-field ion interaction 16.309049 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17236E+01 rms(broyden)= 0.17235E+01
rms(prec ) = 0.21230E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6088
2.1359 0.6855 0.6855 0.6548 0.3846 0.3846 0.1321 0.2080 0.2080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.95032794
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400701.85109939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.40638706
PAW double counting = 62333.56362835 -60715.01619869
entropy T*S EENTRO = -0.01178674
eigenvalues EBANDS = -2455.55389532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.70542259 eV
energy without entropy = -374.69363585 energy(sigma->0) = -374.70149368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10441
total energy-change (2. order) :-0.1908569E+01 (-0.1105421E+00)
number of electron 674.0000009 magnetization 52.3417199
augmentation part 201.0334145 magnetization 36.4794814
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.573124 electrons x Angstroem
Tr[quadrupol] -14406.600190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009609 eV
added-field ion interaction 13.570799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11701E+01 rms(broyden)= 0.11700E+01
rms(prec ) = 0.12495E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6154
2.1130 0.8182 0.8182 0.5643 0.5643 0.3659 0.3659 0.1322 0.2181 0.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.21341501
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400625.17386375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.62265837
PAW double counting = 62429.13843795 -60811.53960959
entropy T*S EENTRO = -0.00711319
eigenvalues EBANDS = -2527.67513073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.61399172 eV
energy without entropy = -376.60687853 energy(sigma->0) = -376.61162066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10551
total energy-change (2. order) :-0.5353708E+01 (-0.1051454E+00)
number of electron 674.0000009 magnetization 49.8756272
augmentation part 201.0013668 magnetization 34.6012199
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.585613 electrons x Angstroem
Tr[quadrupol] -14405.321293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010033 eV
added-field ion interaction 13.866525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13996E+01 rms(broyden)= 0.13996E+01
rms(prec ) = 0.16934E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6354
1.9393 1.0067 1.0067 0.7124 0.7124 0.3513 0.3513 0.3704 0.1322 0.2222
0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.50871765
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400610.42231871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.63020906
PAW double counting = 62371.34580834 -60752.58900186
entropy T*S EENTRO = -0.01643621
eigenvalues EBANDS = -2546.23189241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.96769993 eV
energy without entropy = -381.95126372 energy(sigma->0) = -381.96222119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11026
total energy-change (2. order) :-0.4282958E+01 (-0.1452939E+00)
number of electron 674.0000009 magnetization 47.3700228
augmentation part 200.6727147 magnetization 32.0833150
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.558489 electrons x Angstroem
Tr[quadrupol] -14406.373799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009125 eV
added-field ion interaction 13.224269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10802E+01 rms(broyden)= 0.10801E+01
rms(prec ) = 0.13028E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6610
1.7226 1.7226 0.9704 0.7091 0.7091 0.6155 0.3564 0.3564 0.1322 0.2406
0.2149 0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.86736900
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400652.28690684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.06406371
PAW double counting = 62214.68359048 -60593.01383114
entropy T*S EENTRO = -0.00959674
eigenvalues EBANDS = -2508.36256034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.25065766 eV
energy without entropy = -386.24106092 energy(sigma->0) = -386.24745875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10993
total energy-change (2. order) :-0.4174832E+01 (-0.1159167E+00)
number of electron 674.0000009 magnetization 44.8119638
augmentation part 200.4421407 magnetization 30.2210530
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.585329 electrons x Angstroem
Tr[quadrupol] -14407.753075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010023 eV
added-field ion interaction 29.577392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79442E+00 rms(broyden)= 0.79440E+00
rms(prec ) = 0.91470E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6685
1.9309 1.9309 0.9017 0.6911 0.6911 0.7155 0.3624 0.3624 0.3430 0.1322
0.2191 0.2298 0.1804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.21959387
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400680.58622413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.13257308
PAW double counting = 62185.02101678 -60562.26557999
entropy T*S EENTRO = -0.00768611
eigenvalues EBANDS = -2498.74639734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.42548964 eV
energy without entropy = -390.41780354 energy(sigma->0) = -390.42292761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10681
total energy-change (2. order) :-0.3719067E+01 (-0.6982797E-01)
number of electron 674.0000009 magnetization 41.2499184
augmentation part 200.4277104 magnetization 27.3217262
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.597878 electrons x Angstroem
Tr[quadrupol] -14407.993763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010458 eV
added-field ion interaction 35.563039 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69970E+00 rms(broyden)= 0.69969E+00
rms(prec ) = 0.82739E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7121
2.1181 2.1181 0.9076 0.9076 0.7277 0.7277 0.6594 0.3633 0.3633 0.3178
0.1322 0.2304 0.2149 0.1815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.20480686
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400681.33981280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.42814012
PAW double counting = 62213.89708330 -60591.43473018
entropy T*S EENTRO = -0.01186109
eigenvalues EBANDS = -2504.69539748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.14455706 eV
energy without entropy = -394.13269597 energy(sigma->0) = -394.14060336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11549
total energy-change (2. order) :-0.3776124E+01 (-0.1175859E+00)
number of electron 674.0000009 magnetization 37.4139069
augmentation part 200.4579923 magnetization 24.7569082
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.564450 electrons x Angstroem
Tr[quadrupol] -14408.253728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009321 eV
added-field ion interaction 36.942904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77872E+00 rms(broyden)= 0.77872E+00
rms(prec ) = 0.94300E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7315
2.2875 2.2875 1.0626 1.0626 0.7346 0.7346 0.6245 0.3607 0.3607 0.4009
0.1322 0.3030 0.2245 0.2160 0.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.58580837
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400681.21754403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.91955294
PAW double counting = 62223.27370632 -60601.35734573
entropy T*S EENTRO = -0.01448100
eigenvalues EBANDS = -2506.91759186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.92068080 eV
energy without entropy = -397.90619980 energy(sigma->0) = -397.91585380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11961
total energy-change (2. order) :-0.3095127E+01 (-0.1323795E+00)
number of electron 674.0000009 magnetization 34.6667481
augmentation part 200.4389899 magnetization 23.4119046
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.492830 electrons x Angstroem
Tr[quadrupol] -14408.898524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007106 eV
added-field ion interaction 29.314577 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77659E+00 rms(broyden)= 0.77658E+00
rms(prec ) = 0.95163E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7533
2.5974 2.3733 1.2008 1.2008 0.7085 0.7085 0.5999 0.5999 0.3604 0.3604
0.1322 0.3368 0.1813 0.2142 0.2296 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.95969687
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400696.64867759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.88153268
PAW double counting = 62187.15761672 -60565.31570237
entropy T*S EENTRO = -0.01647199
eigenvalues EBANDS = -2484.84101656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.01580804 eV
energy without entropy = -400.99933605 energy(sigma->0) = -401.01031738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11476
total energy-change (2. order) :-0.2225923E+01 (-0.7095788E-01)
number of electron 674.0000009 magnetization 28.8873634
augmentation part 200.3089452 magnetization 18.7491504
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.400611 electrons x Angstroem
Tr[quadrupol] -14409.905090
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004695 eV
added-field ion interaction 20.243400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72262E+00 rms(broyden)= 0.72262E+00
rms(prec ) = 0.88309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8353
3.7767 2.4592 1.4056 1.4056 0.7043 0.7043 0.6876 0.6876 0.3613 0.3613
0.4030 0.1322 0.2918 0.2298 0.2146 0.1813 0.1933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.89093001
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400721.82156126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.28502307
PAW double counting = 62127.41034470 -60505.19860769
entropy T*S EENTRO = -0.01891382
eigenvalues EBANDS = -2451.59616009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.24173089 eV
energy without entropy = -403.22281706 energy(sigma->0) = -403.23542628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12896
total energy-change (2. order) :-0.4006722E+01 (-0.2189076E+00)
number of electron 674.0000009 magnetization 26.0354269
augmentation part 200.0525263 magnetization 18.3947751
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.127902 electrons x Angstroem
Tr[quadrupol] -14412.699236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000479 eV
added-field ion interaction 5.318216 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66561E+00 rms(broyden)= 0.66560E+00
rms(prec ) = 0.81178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8410
4.2692 2.5378 1.4438 1.4438 0.7065 0.7065 0.6777 0.6777 0.4525 0.3613
0.3613 0.1322 0.2791 0.2791 0.2190 0.2190 0.1813 0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.96996270
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400783.34099723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.31482370
PAW double counting = 61965.46935969 -60342.23595386
entropy T*S EENTRO = -0.02380826
eigenvalues EBANDS = -2377.20905364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.24845269 eV
energy without entropy = -407.22464443 energy(sigma->0) = -407.24051660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11560
total energy-change (2. order) :-0.1826980E+01 (-0.4757392E-01)
number of electron 674.0000009 magnetization 24.8408589
augmentation part 199.9660162 magnetization 18.5233212
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.032424 electrons x Angstroem
Tr[quadrupol] -14414.378545
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction -1.251447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64554E+00 rms(broyden)= 0.64553E+00
rms(prec ) = 0.78469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7992
4.2816 2.5447 1.4455 1.4455 0.7065 0.7065 0.6761 0.6761 0.4507 0.3613
0.3613 0.1322 0.2736 0.2736 0.2175 0.2175 0.1813 0.1896 0.0440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.40074800
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400812.51459991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.82880176
PAW double counting = 61889.35876359 -60265.80751219
entropy T*S EENTRO = -0.02208590
eigenvalues EBANDS = -2342.12676227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.07543272 eV
energy without entropy = -409.05334682 energy(sigma->0) = -409.06807076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10701
total energy-change (2. order) :-0.5492320E+00 (-0.9454261E-02)
number of electron 674.0000009 magnetization 23.3505706
augmentation part 199.9497274 magnetization 17.5711345
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.100268 electrons x Angstroem
Tr[quadrupol] -14415.164855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000294 eV
added-field ion interaction -3.570855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62471E+00 rms(broyden)= 0.62470E+00
rms(prec ) = 0.75456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7885
4.3111 2.5625 1.4501 1.4501 0.7053 0.7053 0.6751 0.6751 0.4354 0.3611
0.3611 0.2974 0.2974 0.1322 0.2853 0.2594 0.2200 0.2185 0.1813 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.08107650
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400823.92537361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.36996213
PAW double counting = 61860.47962051 -60236.86657175
entropy T*S EENTRO = -0.02179909
eigenvalues EBANDS = -2328.54879359
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.62466472 eV
energy without entropy = -409.60286562 energy(sigma->0) = -409.61739835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11154
total energy-change (2. order) :-0.6409166E+00 (-0.1012374E-01)
number of electron 674.0000009 magnetization 22.3279674
augmentation part 199.9256023 magnetization 17.2633443
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.153352 electrons x Angstroem
Tr[quadrupol] -14415.916268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000688 eV
added-field ion interaction -11.866954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59985E+00 rms(broyden)= 0.59985E+00
rms(prec ) = 0.70499E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7561
4.3131 2.5640 1.4506 1.4506 0.7051 0.7051 0.6754 0.6754 0.4359 0.3611
0.3611 0.3203 0.3203 0.1322 0.2848 0.2616 0.2199 0.2186 0.1813 0.1873
0.0540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.78458295
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400837.68510540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.80951818
PAW double counting = 61828.70444789 -60205.03795585
entropy T*S EENTRO = -0.02171308
eigenvalues EBANDS = -2306.62657022
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.26558132 eV
energy without entropy = -410.24386824 energy(sigma->0) = -410.25834363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10699
total energy-change (2. order) :-0.5405763E+00 (-0.3785259E-02)
number of electron 674.0000009 magnetization 21.2617717
augmentation part 199.9126100 magnetization 16.6742085
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.217115 electrons x Angstroem
Tr[quadrupol] -14416.536349
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001379 eV
added-field ion interaction -12.266697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60328E+00 rms(broyden)= 0.60328E+00
rms(prec ) = 0.71167E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7932
4.3616 2.5816 1.4574 1.4574 0.8242 0.8242 0.7066 0.7066 0.6797 0.6797
0.4749 0.3615 0.3615 0.1322 0.2919 0.2919 0.2409 0.2409 0.2129 0.1813
0.1946 0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.38414913
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400845.60671633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.33371108
PAW double counting = 61810.42317640 -60186.74353886
entropy T*S EENTRO = -0.01992751
eigenvalues EBANDS = -2298.38422576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.80615764 eV
energy without entropy = -410.78623013 energy(sigma->0) = -410.79951514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10924
total energy-change (2. order) :-0.2629352E+00 (-0.2632981E-02)
number of electron 674.0000009 magnetization 19.3411681
augmentation part 199.9020241 magnetization 15.2340230
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.268637 electrons x Angstroem
Tr[quadrupol] -14417.108718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002111 eV
added-field ion interaction -11.971544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61126E+00 rms(broyden)= 0.61126E+00
rms(prec ) = 0.72501E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8680
4.5808 2.5468 1.7055 1.7055 1.4516 1.4516 0.7113 0.7113 0.6747 0.6747
0.4898 0.4898 0.3615 0.3615 0.3988 0.1322 0.2940 0.2486 0.2268 0.2153
0.1813 0.1866 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.67857026
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400851.46530731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.11786128
PAW double counting = 61794.63597085 -60170.94109748
entropy T*S EENTRO = -0.01738657
eigenvalues EBANDS = -2292.88491803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.06909280 eV
energy without entropy = -411.05170623 energy(sigma->0) = -411.06329727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11784
total energy-change (2. order) :-0.3079820E+00 (-0.5003959E-02)
number of electron 674.0000009 magnetization 14.4232848
augmentation part 199.8938272 magnetization 11.1455042
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.314530 electrons x Angstroem
Tr[quadrupol] -14417.847389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002894 eV
added-field ion interaction -12.139829 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59358E+00 rms(broyden)= 0.59358E+00
rms(prec ) = 0.69740E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9838
5.1190 3.0407 3.0407 2.3493 1.3822 1.3822 0.7140 0.7140 0.7437 0.7437
0.6618 0.6618 0.3614 0.3614 0.3795 0.1322 0.3014 0.3014 0.2435 0.2276
0.2152 0.1813 0.1865 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.50950211
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400858.13110446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.82388622
PAW double counting = 61777.99884027 -60154.33798983
entropy T*S EENTRO = -0.01108763
eigenvalues EBANDS = -2286.03633564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.37707476 eV
energy without entropy = -411.36598713 energy(sigma->0) = -411.37337888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14318
total energy-change (2. order) :-0.5758785E+00 (-0.2250372E-01)
number of electron 674.0000009 magnetization 6.6101515
augmentation part 199.9159562 magnetization 4.5650030
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.376737 electrons x Angstroem
Tr[quadrupol] -14419.468838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004152 eV
added-field ion interaction -13.416799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48911E+00 rms(broyden)= 0.48910E+00
rms(prec ) = 0.56321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1405
9.7948 2.9829 2.9829 2.1000 1.3562 1.3562 0.7140 0.7140 0.8229 0.7772
0.7772 0.6761 0.3614 0.3614 0.4380 0.3519 0.1322 0.3071 0.2868 0.2435
0.2274 0.2153 0.1813 0.1865 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.23127439
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400867.82392652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.21218472
PAW double counting = 61757.71779425 -60134.26754663
entropy T*S EENTRO = 0.01563037
eigenvalues EBANDS = -2274.84557806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.95295329 eV
energy without entropy = -411.96858366 energy(sigma->0) = -411.95816341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15523
total energy-change (2. order) :-0.1248526E+01 (-0.3774312E-01)
number of electron 674.0000009 magnetization 6.3922166
augmentation part 199.9756135 magnetization 5.6733874
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.513990 electrons x Angstroem
Tr[quadrupol] -14422.471472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007729 eV
added-field ion interaction -13.704142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49672E+00 rms(broyden)= 0.49671E+00
rms(prec ) = 0.54360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
12.4133 2.5272 2.5272 2.0638 1.4952 1.4952 0.7144 0.7144 0.8876 0.7953
0.7953 0.6359 0.6359 0.3614 0.3614 0.3652 0.1322 0.3256 0.2940 0.2450
0.2273 0.2153 0.1813 0.1866 0.1922 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.94035496
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400892.83483089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.02940249
PAW double counting = 61728.47160582 -60105.50844457
entropy T*S EENTRO = 0.00387769
eigenvalues EBANDS = -2249.11065908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.20147939 eV
energy without entropy = -413.20535708 energy(sigma->0) = -413.20277195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14769
total energy-change (2. order) :-0.1380815E+01 (-0.2333399E-01)
number of electron 674.0000009 magnetization 8.0425648
augmentation part 199.8818801 magnetization 7.1974314
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.588016 electrons x Angstroem
Tr[quadrupol] -14423.283821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010115 eV
added-field ion interaction -13.923424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36141E+00 rms(broyden)= 0.36132E+00
rms(prec ) = 0.39397E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2138
13.3117 2.5938 2.5938 2.1482 1.5676 1.5676 0.9077 0.9077 0.7137 0.7137
0.7201 0.6832 0.6832 0.3614 0.3614 0.4402 0.3758 0.1322 0.3029 0.2955
0.2435 0.2275 0.2152 0.1813 0.1866 0.1656 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.71868602
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400909.14549713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77182511
PAW double counting = 61728.68775878 -60105.87560248
entropy T*S EENTRO = 0.00699464
eigenvalues EBANDS = -2232.55367311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.58229396 eV
energy without entropy = -414.58928860 energy(sigma->0) = -414.58462551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14116
total energy-change (2. order) :-0.8191132E+00 (-0.1376268E-01)
number of electron 674.0000009 magnetization 5.9147236
augmentation part 199.9442995 magnetization 4.6826407
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.564751 electrons x Angstroem
Tr[quadrupol] -14422.730887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009331 eV
added-field ion interaction -13.372530 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32839E+00 rms(broyden)= 0.32833E+00
rms(prec ) = 0.34615E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3007
15.7971 2.7521 2.7521 2.1303 1.6203 1.6203 1.0518 1.0518 0.7132 0.7132
0.7341 0.7341 0.6099 0.6099 0.3614 0.3614 0.3772 0.3326 0.1322 0.2988
0.2790 0.2431 0.2274 0.2152 0.1813 0.1865 0.1658 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.27036457
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400897.45355355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.06342521
PAW double counting = 61712.76740057 -60089.71040263
entropy T*S EENTRO = 0.00844733
eigenvalues EBANDS = -2245.15430283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40140714 eV
energy without entropy = -415.40985447 energy(sigma->0) = -415.40422292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12798
total energy-change (2. order) :-0.4628530E+00 (-0.7560757E-02)
number of electron 674.0000009 magnetization 3.1884476
augmentation part 199.9823766 magnetization 2.3632420
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.580277 electrons x Angstroem
Tr[quadrupol] -14423.240100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009851 eV
added-field ion interaction -13.740158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30650E+00 rms(broyden)= 0.30648E+00
rms(prec ) = 0.34723E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3690
18.5379 2.6627 2.6627 1.9260 1.7093 1.7093 1.2084 1.2084 0.7138 0.7138
0.7648 0.7648 0.6137 0.6137 0.3614 0.3614 0.4315 0.3601 0.3207 0.1322
0.2929 0.2503 0.2375 0.2275 0.2152 0.1813 0.1866 0.1658 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.90221620
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400887.54148862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.52477056
PAW double counting = 61721.27197332 -60098.47745825
entropy T*S EENTRO = 0.00861926
eigenvalues EBANDS = -2254.36010681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.86426014 eV
energy without entropy = -415.87287940 energy(sigma->0) = -415.86713322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12101
total energy-change (2. order) :-0.2437573E+00 (-0.4774340E-02)
number of electron 674.0000009 magnetization 2.3479970
augmentation part 200.0364889 magnetization 2.0442028
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.620757 electrons x Angstroem
Tr[quadrupol] -14423.925788
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011273 eV
added-field ion interaction -14.698673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25690E+00 rms(broyden)= 0.25689E+00
rms(prec ) = 0.31174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3878
19.8128 2.6586 2.6586 1.9452 1.9452 1.5515 1.3007 1.3007 0.7141 0.7141
0.7706 0.7706 0.5986 0.5986 0.5501 0.3614 0.3614 0.3560 0.3560 0.1322
0.2922 0.2922 0.2447 0.2275 0.2152 0.1813 0.1865 0.2039 0.1663 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.94227941
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400882.19235990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08978955
PAW double counting = 61744.10740964 -60121.83413363
entropy T*S EENTRO = 0.00447189
eigenvalues EBANDS = -2258.03268856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10801741 eV
energy without entropy = -416.11248930 energy(sigma->0) = -416.10950804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.1732048E+00 (-0.1914907E-02)
number of electron 674.0000009 magnetization 2.4564605
augmentation part 200.0571407 magnetization 2.3282737
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.639836 electrons x Angstroem
Tr[quadrupol] -14423.143816
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011977 eV
added-field ion interaction -36.149769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20776E+00 rms(broyden)= 0.20776E+00
rms(prec ) = 0.25322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3783
19.9394 2.7710 2.7710 2.1097 2.1097 1.3562 1.3562 1.4108 0.7141 0.7141
0.7561 0.7561 0.6452 0.6084 0.6084 0.3614 0.3614 0.4361 0.3721 0.3209
0.1322 0.2948 0.2545 0.2431 0.2275 0.2152 0.1865 0.1813 0.1805 0.1664
0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.49047993
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400875.85150581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.79395575
PAW double counting = 61763.08873005 -60141.10925911
entropy T*S EENTRO = 0.00476293
eigenvalues EBANDS = -2242.50560014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28122219 eV
energy without entropy = -416.28598512 energy(sigma->0) = -416.28280983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11164
total energy-change (2. order) :-0.4288988E+00 (-0.2100021E-02)
number of electron 674.0000009 magnetization 2.6704639
augmentation part 200.0713835 magnetization 2.5028573
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.606474 electrons x Angstroem
Tr[quadrupol] -14422.134142
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010760 eV
added-field ion interaction -43.312304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17298E+00 rms(broyden)= 0.17298E+00
rms(prec ) = 0.21201E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3774
20.1166 2.8045 2.8045 2.2397 2.2397 1.4517 1.4517 1.3807 0.7137 0.7137
0.7718 0.7718 0.7148 0.7148 0.5977 0.5977 0.3614 0.3614 0.3691 0.3691
0.3017 0.2951 0.1322 0.2470 0.2399 0.2274 0.2152 0.1813 0.1866 0.1714
0.1660 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.32916136
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400860.29784054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.26293145
PAW double counting = 61793.04835669 -60171.33202402
entropy T*S EENTRO = 0.00298135
eigenvalues EBANDS = -2250.53090146
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71012095 eV
energy without entropy = -416.71310230 energy(sigma->0) = -416.71111473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11036
total energy-change (2. order) :-0.1734604E+00 (-0.1472273E-02)
number of electron 674.0000009 magnetization 2.1672100
augmentation part 200.0882174 magnetization 1.9247355
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.556972 electrons x Angstroem
Tr[quadrupol] -14421.185882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009076 eV
added-field ion interaction -41.438882 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15021E+00 rms(broyden)= 0.15020E+00
rms(prec ) = 0.17854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3801
21.0332 2.6488 2.6488 2.3813 2.3813 1.4958 1.4958 1.3598 0.8401 0.8401
0.7136 0.7136 0.7425 0.7425 0.5551 0.5551 0.4665 0.3614 0.3614 0.3663
0.3280 0.1322 0.2940 0.2940 0.2440 0.2152 0.2275 0.2342 0.1813 0.1866
0.1708 0.1663 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.20426833
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400835.33410057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.99171785
PAW double counting = 61815.75019723 -60194.15581739
entropy T*S EENTRO = 0.00261416
eigenvalues EBANDS = -2277.14967520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88358139 eV
energy without entropy = -416.88619555 energy(sigma->0) = -416.88445278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10479
total energy-change (2. order) :-0.2453209E-01 (-0.6201223E-03)
number of electron 674.0000009 magnetization 1.6501692
augmentation part 200.1114461 magnetization 1.4943550
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.532362 electrons x Angstroem
Tr[quadrupol] -14420.727868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008291 eV
added-field ion interaction -39.607849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13070E+00 rms(broyden)= 0.13070E+00
rms(prec ) = 0.15722E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3837
21.8499 2.5583 2.5583 2.4862 2.4862 1.4864 1.4864 1.3654 0.9661 0.9661
0.7138 0.7138 0.7407 0.7407 0.5624 0.5624 0.5631 0.3614 0.3614 0.3707
0.3707 0.3107 0.2940 0.1322 0.2476 0.2476 0.2152 0.2272 0.2308 0.1813
0.1866 0.1700 0.1662 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.03608518
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400818.26583836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.87958724
PAW double counting = 61817.25186902 -60195.69947262
entropy T*S EENTRO = 0.00237351
eigenvalues EBANDS = -2295.91993164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90811347 eV
energy without entropy = -416.91048698 energy(sigma->0) = -416.90890464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10653
total energy-change (2. order) :-0.3682975E-01 (-0.5288546E-03)
number of electron 674.0000009 magnetization 1.2119106
augmentation part 200.1354459 magnetization 1.1435692
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.513307 electrons x Angstroem
Tr[quadrupol] -14420.318724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007708 eV
added-field ion interaction -38.190180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11735E+00 rms(broyden)= 0.11735E+00
rms(prec ) = 0.14148E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3830
22.3515 2.5430 2.5430 2.5863 2.5863 1.4769 1.3865 1.3865 1.1655 1.1655
0.7139 0.7139 0.7530 0.7530 0.5954 0.5954 0.5692 0.3614 0.3614 0.4177
0.3694 0.1322 0.3264 0.2905 0.2905 0.2152 0.2274 0.2445 0.2379 0.1866
0.1813 0.1764 0.1696 0.1658 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.45433672
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400803.56519705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.76184221
PAW double counting = 61813.37154530 -60191.84566545
entropy T*S EENTRO = 0.00237835
eigenvalues EBANDS = -2311.93139751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94494323 eV
energy without entropy = -416.94732158 energy(sigma->0) = -416.94573601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11282
total energy-change (2. order) :-0.5889020E-01 (-0.7283749E-03)
number of electron 674.0000009 magnetization 1.6878795
augmentation part 200.1638591 magnetization 1.6738691
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.479927 electrons x Angstroem
Tr[quadrupol] -14419.637027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006738 eV
added-field ion interaction -34.274750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85254E-01 rms(broyden)= 0.85253E-01
rms(prec ) = 0.10024E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3660
21.9464 2.5520 2.5520 2.6398 2.6398 1.8684 1.4437 1.4437 1.1576 1.1576
0.7139 0.7139 0.7747 0.7747 0.5962 0.5962 0.5742 0.5742 0.3614 0.3614
0.3833 0.3732 0.1322 0.3101 0.2940 0.2812 0.2439 0.2152 0.2274 0.2352
0.1813 0.1866 0.1718 0.1686 0.1652 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.37073755
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400780.69104288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58949886
PAW double counting = 61810.08886781 -60188.59066190
entropy T*S EENTRO = 0.00200519
eigenvalues EBANDS = -2338.58045226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00383342 eV
energy without entropy = -417.00583862 energy(sigma->0) = -417.00450182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11916
total energy-change (2. order) :-0.1229610E+00 (-0.1007783E-02)
number of electron 674.0000009 magnetization 2.1897542
augmentation part 200.1711313 magnetization 2.0227344
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.419685 electrons x Angstroem
Tr[quadrupol] -14418.842204
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005153 eV
added-field ion interaction -19.955009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60346E-01 rms(broyden)= 0.60343E-01
rms(prec ) = 0.62850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3545
21.5920 2.7245 2.7245 2.5124 2.5124 2.1901 1.4941 1.4941 1.2369 1.2369
0.7138 0.7138 0.7992 0.7992 0.6407 0.6407 0.5937 0.5937 0.4877 0.3614
0.3614 0.3622 0.3622 0.1322 0.3069 0.2954 0.2745 0.2443 0.2152 0.2275
0.2345 0.1813 0.1866 0.1716 0.1673 0.1666 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.69206367
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400750.91721921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37917710
PAW double counting = 61818.64329523 -60197.14577960
entropy T*S EENTRO = 0.00188298
eigenvalues EBANDS = -2382.58742876
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12679439 eV
energy without entropy = -417.12867737 energy(sigma->0) = -417.12742205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11957
total energy-change (2. order) :-0.3972912E-01 (-0.1025974E-02)
number of electron 674.0000009 magnetization 1.9002862
augmentation part 200.1813724 magnetization 1.5709299
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.326312 electrons x Angstroem
Tr[quadrupol] -14417.139593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003115 eV
added-field ion interaction -16.488970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70350E-01 rms(broyden)= 0.70347E-01
rms(prec ) = 0.72759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3636
21.7129 3.6446 2.5293 2.5293 2.4053 2.4053 1.4156 1.4156 1.4125 1.4125
0.7138 0.7138 0.8126 0.8126 0.6871 0.6871 0.6507 0.5524 0.5524 0.3614
0.3614 0.3768 0.3768 0.1322 0.3253 0.2976 0.2900 0.2709 0.2444 0.2152
0.2274 0.2340 0.1813 0.1866 0.1716 0.1674 0.1665 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.16013990
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400714.90670963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24593571
PAW double counting = 61829.16584227 -60207.67866318
entropy T*S EENTRO = 0.00219404
eigenvalues EBANDS = -2421.96247681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16652351 eV
energy without entropy = -417.16871755 energy(sigma->0) = -417.16725486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11663
total energy-change (2. order) : 0.1136854E-02 (-0.8280314E-03)
number of electron 674.0000009 magnetization 1.4123098
augmentation part 200.2058588 magnetization 1.0991414
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.246115 electrons x Angstroem
Tr[quadrupol] -14415.739832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001772 eV
added-field ion interaction -10.967884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71638E-01 rms(broyden)= 0.71636E-01
rms(prec ) = 0.78966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3784
22.0069 4.6083 2.5621 2.5621 2.3598 2.3598 1.5105 1.5105 1.3851 1.3851
0.7138 0.7138 0.8145 0.8145 0.7447 0.7447 0.6390 0.5466 0.5466 0.5197
0.3614 0.3614 0.3741 0.3741 0.1322 0.3136 0.2917 0.2844 0.2582 0.2451
0.2152 0.2275 0.2338 0.1813 0.1866 0.1715 0.1674 0.1665 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.68256977
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400679.32383397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13347277
PAW double counting = 61836.25168669 -60214.84529080
entropy T*S EENTRO = 0.00203014
eigenvalues EBANDS = -2462.87323547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16538666 eV
energy without entropy = -417.16741680 energy(sigma->0) = -417.16606337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10787
total energy-change (2. order) :-0.3939596E-01 (-0.3148456E-03)
number of electron 674.0000009 magnetization 1.0199862
augmentation part 200.2222903 magnetization 0.7928872
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.213917 electrons x Angstroem
Tr[quadrupol] -14415.198590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001339 eV
added-field ion interaction -7.618256 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63455E-01 rms(broyden)= 0.63454E-01
rms(prec ) = 0.73399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3937
22.0953 5.5631 2.5812 2.5812 2.3876 2.3876 1.5935 1.5935 1.3882 1.3882
0.7138 0.7138 0.8332 0.8332 0.8383 0.7481 0.6406 0.6406 0.5768 0.5768
0.3614 0.3614 0.4249 0.3608 0.3509 0.1322 0.3027 0.2977 0.2782 0.2152
0.2451 0.2451 0.2274 0.2333 0.1813 0.1866 0.1715 0.1674 0.1665 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.03263109
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400663.66812896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04486293
PAW double counting = 61838.08373215 -60216.73747108
entropy T*S EENTRO = 0.00139889
eigenvalues EBANDS = -2481.76902184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20478262 eV
energy without entropy = -417.20618151 energy(sigma->0) = -417.20524891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11067
total energy-change (2. order) :-0.9619685E-01 (-0.3413467E-03)
number of electron 674.0000009 magnetization 0.6465690
augmentation part 200.2320524 magnetization 0.4884085
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.172253 electrons x Angstroem
Tr[quadrupol] -14414.458651
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000868 eV
added-field ion interaction -5.106592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58385E-01 rms(broyden)= 0.58384E-01
rms(prec ) = 0.67479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4343
22.2707 7.1390 2.6009 2.6009 2.2099 2.1840 2.1840 1.5764 1.4480 1.4480
1.1199 0.9015 0.9015 0.7138 0.7138 0.7032 0.7032 0.5971 0.5971 0.5947
0.5947 0.3614 0.3614 0.3697 0.3697 0.3357 0.1322 0.3038 0.2947 0.2753
0.2152 0.2439 0.2439 0.2275 0.2332 0.1813 0.1866 0.1715 0.1674 0.1665
0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.54476506
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400646.72621718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92093743
PAW double counting = 61844.76044902 -60223.48115830
entropy T*S EENTRO = 0.00099553
eigenvalues EBANDS = -2501.12796523
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30097947 eV
energy without entropy = -417.30197500 energy(sigma->0) = -417.30131131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11769
total energy-change (2. order) :-0.1480512E+00 (-0.5538809E-03)
number of electron 674.0000009 magnetization 0.2056317
augmentation part 200.2347066 magnetization 0.1103993
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.137561 electrons x Angstroem
Tr[quadrupol] -14413.729566
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000554 eV
added-field ion interaction -3.667696 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48830E-01 rms(broyden)= 0.48829E-01
rms(prec ) = 0.54202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4547
22.6459 7.9267 2.6039 2.6039 2.4413 2.4413 2.2287 1.4580 1.4580 1.3724
1.3724 0.9183 0.9183 0.7138 0.7138 0.7545 0.7545 0.5855 0.5855 0.6042
0.6042 0.3614 0.3614 0.4124 0.3687 0.3687 0.1322 0.3182 0.3015 0.2941
0.2738 0.2152 0.2275 0.2432 0.2432 0.2330 0.1813 0.1866 0.1715 0.1674
0.1665 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.98397570
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400631.94364455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76319690
PAW double counting = 61851.98833724 -60230.76273533
entropy T*S EENTRO = 0.00062113
eigenvalues EBANDS = -2517.28599591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44903063 eV
energy without entropy = -417.44965175 energy(sigma->0) = -417.44923767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11649
total energy-change (2. order) :-0.9478061E-01 (-0.5160720E-03)
number of electron 674.0000009 magnetization 0.0111707
augmentation part 200.2339498 magnetization 0.0035550
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.140320 electrons x Angstroem
Tr[quadrupol] -14413.596686
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000576 eV
added-field ion interaction -3.741260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32895E-01 rms(broyden)= 0.32894E-01
rms(prec ) = 0.35567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4485
22.7876 7.9879 2.5976 2.5976 2.6730 2.6730 1.7590 1.5049 1.5049 1.4530
1.4530 1.0024 1.0024 0.7138 0.7138 0.7906 0.7906 0.5817 0.5817 0.6067
0.6067 0.5681 0.3614 0.3614 0.3840 0.3702 0.3556 0.1322 0.3086 0.2955
0.2955 0.2723 0.2152 0.2275 0.2432 0.2432 0.2330 0.1813 0.1866 0.1715
0.1674 0.1665 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.91038901
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400629.46042290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67722668
PAW double counting = 61850.88217970 -60229.66578922
entropy T*S EENTRO = 0.00066730
eigenvalues EBANDS = -2519.69527601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54381124 eV
energy without entropy = -417.54447854 energy(sigma->0) = -417.54403367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11052
total energy-change (2. order) :-0.2875822E-01 (-0.2027924E-03)
number of electron 674.0000009 magnetization -0.0802520
augmentation part 200.2311050 magnetization -0.0488599
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.158896 electrons x Angstroem
Tr[quadrupol] -14413.705817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000739 eV
added-field ion interaction -4.710604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24554E-01 rms(broyden)= 0.24554E-01
rms(prec ) = 0.27497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4443
22.7404 8.1845 2.7513 2.7513 2.5961 2.5961 1.8189 1.8189 1.5311 1.4339
1.4339 1.0594 1.0594 0.7138 0.7138 0.8026 0.8026 0.6290 0.6290 0.5799
0.5799 0.5933 0.3614 0.3614 0.4503 0.3688 0.3688 0.1322 0.3343 0.3022
0.2971 0.2827 0.2705 0.2152 0.2275 0.2430 0.2430 0.2330 0.1813 0.1866
0.1715 0.1674 0.1665 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.94088235
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400632.86957746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66286495
PAW double counting = 61844.77438763 -60223.51629147
entropy T*S EENTRO = 0.00083088
eigenvalues EBANDS = -2515.37288054
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.57256946 eV
energy without entropy = -417.57340034 energy(sigma->0) = -417.57284642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.2535803E-01 (-0.1495194E-03)
number of electron 674.0000009 magnetization -0.0690888
augmentation part 200.2262784 magnetization -0.0214999
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.177264 electrons x Angstroem
Tr[quadrupol] -14413.776622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000919 eV
added-field ion interaction -5.255136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17552E-01 rms(broyden)= 0.17551E-01
rms(prec ) = 0.19119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4439
22.7748 7.0313 2.6585 2.6585 2.8971 1.8372 1.8372 1.5220 1.5220 1.4789
0.8949 0.8949 0.7624 0.6635 0.6635 0.5002 0.5002 0.5923 0.5165 0.5165
0.3774 0.3619 0.3619 0.3473 0.3249 0.1581 0.1669 0.1669 0.1655 0.1709
0.1876 0.1825 0.2981 0.2921 0.2757 0.2224 0.2326 0.2529 0.2430 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.39617028
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400635.49827286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65231441
PAW double counting = 61841.37475102 -60220.08141979
entropy T*S EENTRO = 0.00110758
eigenvalues EBANDS = -2512.24979234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59792749 eV
energy without entropy = -417.59903507 energy(sigma->0) = -417.59829669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11543
total energy-change (2. order) : 0.1031074E-01 (-0.1547259E-03)
number of electron 674.0000009 magnetization 0.0354229
augmentation part 200.2135641 magnetization 0.0803156
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.211767 electrons x Angstroem
Tr[quadrupol] -14414.068855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001312 eV
added-field ion interaction -6.909855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11801E-01 rms(broyden)= 0.11798E-01
rms(prec ) = 0.12331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4449
22.5163 7.9650 2.6475 2.6475 2.9399 1.9584 1.9584 1.5359 1.4821 1.4821
0.8953 0.8953 0.6775 0.6775 0.6819 0.6627 0.5455 0.5455 0.4821 0.4821
0.5398 0.3767 0.3767 0.3570 0.3505 0.1529 0.1667 0.1667 0.1656 0.1710
0.1874 0.1825 0.3153 0.2990 0.2922 0.2740 0.2223 0.2325 0.2473 0.2414
0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.74105841
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400645.40626708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70181704
PAW double counting = 61835.24784421 -60213.88574818
entropy T*S EENTRO = 0.00127569
eigenvalues EBANDS = -2500.79481105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58761676 eV
energy without entropy = -417.58889244 energy(sigma->0) = -417.58804198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10544
total energy-change (2. order) :-0.2264108E-01 (-0.3456341E-04)
number of electron 674.0000009 magnetization 0.0917350
augmentation part 200.2095061 magnetization 0.1083426
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.210156 electrons x Angstroem
Tr[quadrupol] -14413.922970
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001292 eV
added-field ion interaction -7.484306 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79781E-02 rms(broyden)= 0.79776E-02
rms(prec ) = 0.87489E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
22.4297 9.4564 2.6590 2.6590 2.9579 2.0275 2.0275 1.6743 1.4520 1.4520
0.9334 0.9334 0.8884 0.8884 0.6692 0.6692 0.4948 0.4948 0.5991 0.5440
0.5440 0.4103 0.3641 0.3641 0.3546 0.3491 0.1563 0.1655 0.1670 0.1670
0.1709 0.1875 0.1826 0.3136 0.2961 0.2921 0.2740 0.2223 0.2325 0.2468
0.2415 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.16662722
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400644.35785593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68510021
PAW double counting = 61836.84949436 -60215.48001084
entropy T*S EENTRO = 0.00124664
eigenvalues EBANDS = -2501.28207370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61025784 eV
energy without entropy = -417.61150448 energy(sigma->0) = -417.61067339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11237
total energy-change (2. order) :-0.6131764E-01 (-0.5872446E-04)
number of electron 674.0000009 magnetization 0.0389965
augmentation part 200.2053888 magnetization 0.0336217
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.212100 electrons x Angstroem
Tr[quadrupol] -14413.786070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001316 eV
added-field ion interaction -7.553555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69083E-02 rms(broyden)= 0.69079E-02
rms(prec ) = 0.74344E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4869
22.5745 10.4359 2.6194 2.6194 2.9665 2.0069 2.0069 1.7618 1.5265 1.5265
1.2571 0.9135 0.9135 0.8495 0.6941 0.6941 0.6338 0.4836 0.4836 0.5686
0.5275 0.5275 0.3739 0.3739 0.3636 0.3490 0.3278 0.1607 0.1654 0.1680
0.1680 0.1705 0.1881 0.1824 0.3070 0.2954 0.2928 0.2737 0.2223 0.2326
0.2409 0.2449 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.09735406
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400643.06997844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63129670
PAW double counting = 61838.57620616 -60217.20661833
entropy T*S EENTRO = 0.00117691
eigenvalues EBANDS = -2502.50822674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67157548 eV
energy without entropy = -417.67275239 energy(sigma->0) = -417.67196778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9882
total energy-change (2. order) :-0.2961170E-01 (-0.1595633E-04)
number of electron 674.0000009 magnetization -0.0228825
augmentation part 200.2056687 magnetization -0.0214870
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.219024 electrons x Angstroem
Tr[quadrupol] -14413.782429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001403 eV
added-field ion interaction -7.800143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55092E-02 rms(broyden)= 0.55089E-02
rms(prec ) = 0.59956E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4887
22.6889 10.8816 2.6178 2.6178 2.9617 1.9793 1.9793 1.9295 1.5737 1.5737
1.5378 0.9151 0.9151 0.7601 0.7601 0.7158 0.7158 0.4897 0.4897 0.5965
0.5262 0.5262 0.4252 0.3738 0.3738 0.3584 0.3473 0.1636 0.1656 0.1701
0.1701 0.1697 0.1886 0.1821 0.3213 0.3020 0.2928 0.2902 0.2735 0.2223
0.2326 0.2410 0.2447 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.85067908
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400643.29251568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60166792
PAW double counting = 61838.04806624 -60216.68127169
entropy T*S EENTRO = 0.00116921
eigenvalues EBANDS = -2502.03619645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70118718 eV
energy without entropy = -417.70235639 energy(sigma->0) = -417.70157691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9224
total energy-change (2. order) :-0.1064157E-01 (-0.9163287E-05)
number of electron 674.0000009 magnetization -0.0658687
augmentation part 200.2069684 magnetization -0.0538820
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.228676 electrons x Angstroem
Tr[quadrupol] -14413.843245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001530 eV
added-field ion interaction -8.143863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49769E-02 rms(broyden)= 0.49766E-02
rms(prec ) = 0.59640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3338
18.2435 7.1682 2.5857 2.5857 2.2885 2.2885 1.9172 1.4860 1.4860 1.0106
1.0106 0.8245 0.8245 0.8825 0.7445 0.6582 0.5672 0.5672 0.4856 0.4856
0.4432 0.3848 0.3668 0.3606 0.1544 0.1651 0.1680 0.1712 0.1866 0.1951
0.2135 0.3146 0.2988 0.2941 0.2878 0.2734 0.2327 0.2428 0.2428 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.50683219
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400644.48978246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58923387
PAW double counting = 61836.75840819 -60215.39290583
entropy T*S EENTRO = 0.00118617
eigenvalues EBANDS = -2500.49201507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71182874 eV
energy without entropy = -417.71301491 energy(sigma->0) = -417.71222413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8580
total energy-change (2. order) : 0.4738665E-02 (-0.4792729E-05)
number of electron 674.0000009 magnetization -0.0575256
augmentation part 200.2082043 magnetization -0.0345825
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.233088 electrons x Angstroem
Tr[quadrupol] -14413.939115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001589 eV
added-field ion interaction -8.301009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47394E-02 rms(broyden)= 0.47392E-02
rms(prec ) = 0.50233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3553
18.2710 7.9756 2.6621 2.6621 2.4459 2.4459 1.9930 1.5454 1.5454 1.1302
1.1302 0.8782 0.8084 0.8084 0.7230 0.7230 0.6032 0.6032 0.4941 0.4941
0.4919 0.4098 0.3841 0.3627 0.1355 0.3351 0.1863 0.1651 0.1678 0.1735
0.1712 0.2112 0.3147 0.2996 0.2931 0.2854 0.2732 0.2327 0.2413 0.2452
0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.34962651
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400646.28391901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59736843
PAW double counting = 61836.24281060 -60214.87930517
entropy T*S EENTRO = 0.00123437
eigenvalues EBANDS = -2498.54212001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70709008 eV
energy without entropy = -417.70832445 energy(sigma->0) = -417.70750154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8802
total energy-change (2. order) :-0.8768882E-02 (-0.7347145E-05)
number of electron 674.0000009 magnetization -0.0155115
augmentation part 200.2074342 magnetization 0.0015715
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.241651 electrons x Angstroem
Tr[quadrupol] -14414.024367
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001708 eV
added-field ion interaction -7.884963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39717E-02 rms(broyden)= 0.39714E-02
rms(prec ) = 0.42156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3831
18.3263 9.4359 2.6210 2.6210 2.5544 2.5544 2.1753 1.6348 1.3519 1.3519
0.8839 0.8839 0.9461 0.8862 0.8031 0.8031 0.5257 0.5257 0.6337 0.5983
0.5469 0.1280 0.4102 0.3935 0.3619 0.3619 0.1651 0.1677 0.1727 0.1713
0.1862 0.2039 0.3177 0.3074 0.2972 0.2841 0.2737 0.2616 0.2328 0.2465
0.2429 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.76555449
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400647.71348243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58977786
PAW double counting = 61835.81403998 -60214.44968687
entropy T*S EENTRO = 0.00122656
eigenvalues EBANDS = -2497.53050275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71585896 eV
energy without entropy = -417.71708552 energy(sigma->0) = -417.71626781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8267
total energy-change (2. order) :-0.1790499E-02 (-0.4456396E-05)
number of electron 674.0000009 magnetization 0.0044941
augmentation part 200.2061066 magnetization 0.0107127
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.246291 electrons x Angstroem
Tr[quadrupol] -14414.055574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001775 eV
added-field ion interaction -8.036368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17352E-02 rms(broyden)= 0.17347E-02
rms(prec ) = 0.18843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3832
18.3668 10.0459 2.5841 2.5841 2.7365 2.4700 2.2467 1.6835 1.3914 1.3914
0.9333 0.9333 0.8656 0.8656 0.8204 0.8204 0.6720 0.5244 0.5244 0.5651
0.5651 0.4819 0.1271 0.4034 0.3799 0.3734 0.3489 0.1650 0.1677 0.1727
0.1713 0.1863 0.2042 0.3178 0.3025 0.2964 0.2849 0.2736 0.2649 0.2330
0.2462 0.2431 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.61408288
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400648.78268701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59103099
PAW double counting = 61835.71043114 -60214.34105511
entropy T*S EENTRO = 0.00122466
eigenvalues EBANDS = -2496.31789122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71764946 eV
energy without entropy = -417.71887411 energy(sigma->0) = -417.71805768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6872
total energy-change (2. order) :-0.5918581E-03 (-0.1517857E-05)
number of electron 674.0000009 magnetization 0.0119945
augmentation part 200.2056433 magnetization 0.0131772
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.249010 electrons x Angstroem
Tr[quadrupol] -14413.662884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001814 eV
added-field ion interaction -16.297548 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11563E-02 rms(broyden)= 0.11558E-02
rms(prec ) = 0.14685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3883
18.3667 10.4233 3.0728 2.5888 2.5888 2.3471 2.3471 1.7558 1.4815 1.4815
0.9657 0.9657 0.9144 0.9144 0.7902 0.7902 0.7540 0.5206 0.5206 0.6166
0.6166 0.5524 0.4044 0.1385 0.3929 0.3707 0.3554 0.1650 0.1680 0.1739
0.1713 0.1863 0.2050 0.3186 0.3087 0.2976 0.2852 0.2764 0.2723 0.2567
0.2332 0.2462 0.2418 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.35286320
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400649.41125022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59234939
PAW double counting = 61835.69511851 -60214.32394580
entropy T*S EENTRO = 0.00120700
eigenvalues EBANDS = -2487.43179761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71824132 eV
energy without entropy = -417.71944832 energy(sigma->0) = -417.71864365
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6700
total energy-change (2. order) :-0.6734983E-03 (-0.1037922E-05)
number of electron 674.0000009 magnetization 0.0061532
augmentation part 200.2056560 magnetization 0.0048953
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.252153 electrons x Angstroem
Tr[quadrupol] -14413.537652
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001860 eV
added-field ion interaction -19.512563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10561E-02 rms(broyden)= 0.10558E-02
rms(prec ) = 0.13299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2358
12.7702 7.9217 3.2202 2.2806 2.2806 2.3982 1.7928 1.7928 1.6942 1.0589
0.9822 0.9822 0.8321 0.7643 0.7643 0.5465 0.5465 0.5577 0.5562 0.5113
0.1383 0.3901 0.3731 0.3822 0.3515 0.1847 0.1794 0.1650 0.1676 0.1710
0.3230 0.3012 0.2908 0.2759 0.2735 0.2326 0.2496 0.2419 0.2419 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.13780278
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400650.16982086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59328244
PAW double counting = 61835.50826563 -60214.13621429
entropy T*S EENTRO = 0.00121577
eigenvalues EBANDS = -2483.46066048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71891482 eV
energy without entropy = -417.72013059 energy(sigma->0) = -417.71932007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5895
total energy-change (2. order) :-0.3866170E-03 (-0.3329864E-06)
number of electron 674.0000009 magnetization 0.0007310
augmentation part 200.2058691 magnetization 0.0003178
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.253094 electrons x Angstroem
Tr[quadrupol] -14413.471416
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001874 eV
added-field ion interaction -21.095692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53182E-03 rms(broyden)= 0.53122E-03
rms(prec ) = 0.62100E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2392
13.0530 7.9201 3.3662 2.2917 2.2917 2.3611 1.9487 1.7539 1.7539 1.1409
1.0160 1.0160 0.9039 0.7599 0.7599 0.7557 0.5468 0.5468 0.5685 0.5344
0.1332 0.3923 0.3822 0.3771 0.3531 0.3531 0.1852 0.1758 0.1650 0.1675
0.1710 0.3197 0.3005 0.2899 0.2754 0.2719 0.2326 0.2459 0.2459 0.2390
0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.55465920
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400650.38851917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59309621
PAW double counting = 61835.28198171 -60213.90950078
entropy T*S EENTRO = 0.00122318
eigenvalues EBANDS = -2481.65945598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71930143 eV
energy without entropy = -417.72052461 energy(sigma->0) = -417.71970916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4805
total energy-change (2. order) :-0.2255760E-03 (-0.2278767E-06)
number of electron 674.0000009 magnetization -0.0003453
augmentation part 200.2059819 magnetization 0.0000793
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.253893 electrons x Angstroem
Tr[quadrupol] -14413.481931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001886 eV
added-field ion interaction -21.162243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47955E-03 rms(broyden)= 0.47895E-03
rms(prec ) = 0.56835E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2424
13.0532 8.2111 3.4665 2.2816 2.2816 2.3662 2.0261 1.8850 1.8850 1.2608
1.0111 1.0111 0.9786 0.8471 0.7528 0.7528 0.5445 0.5445 0.5924 0.5445
0.4342 0.1258 0.3830 0.3830 0.3769 0.3507 0.1852 0.1650 0.1675 0.1751
0.1709 0.3227 0.3061 0.2999 0.2905 0.2754 0.2722 0.2315 0.2365 0.2417
0.2459 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.48809636
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400650.64771989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59318118
PAW double counting = 61835.18739566 -60213.81503951
entropy T*S EENTRO = 0.00122464
eigenvalues EBANDS = -2481.33387964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71952701 eV
energy without entropy = -417.72075165 energy(sigma->0) = -417.71993522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4090
total energy-change (2. order) :-0.1342319E-03 (-0.1433402E-06)
number of electron 674.0000009 magnetization -0.0004114
augmentation part 200.2059698 magnetization 0.0001846
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.254379 electrons x Angstroem
Tr[quadrupol] -14413.527818
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001893 eV
added-field ion interaction -20.443839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34362E-03 rms(broyden)= 0.34281E-03
rms(prec ) = 0.41637E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2487
13.3316 8.2439 3.6044 2.2605 2.2605 2.5661 2.3099 1.8674 1.8674 1.3261
1.0144 1.0144 1.0100 0.8836 0.7504 0.7504 0.5453 0.5453 0.6298 0.5502
0.5502 0.4174 0.1261 0.3834 0.3806 0.3631 0.3504 0.1849 0.1650 0.1751
0.1675 0.1709 0.3191 0.3014 0.2292 0.2339 0.2417 0.2455 0.2455 0.2905
0.2741 0.2727 0.2727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.20649371
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400650.86520403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59352215
PAW double counting = 61835.22350266 -60213.85143205
entropy T*S EENTRO = 0.00122378
eigenvalues EBANDS = -2481.83498166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71966124 eV
energy without entropy = -417.72088502 energy(sigma->0) = -417.72006917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3450
total energy-change (2. order) :-0.4475775E-04 (-0.7331311E-07)
number of electron 674.0000009 magnetization -0.0017582
augmentation part 200.2059485 magnetization -0.0012905
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.254815 electrons x Angstroem
Tr[quadrupol] -14413.572483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001900 eV
added-field ion interaction -19.718582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29578E-03 rms(broyden)= 0.29483E-03
rms(prec ) = 0.35900E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2562
13.6170 8.4953 3.7507 2.2499 2.2499 2.6264 2.3498 1.8980 1.8203 1.4179
1.0919 1.0429 1.0429 0.8668 0.7611 0.7611 0.7663 0.5551 0.5551 0.5777
0.5409 0.4907 0.1151 0.4050 0.3836 0.3886 0.3479 0.3479 0.1852 0.1650
0.1679 0.1705 0.1710 0.3196 0.3001 0.2163 0.2900 0.2735 0.2725 0.2613
0.2456 0.2456 0.2414 0.2329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.93174379
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400651.05715038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59391654
PAW double counting = 61835.24962344 -60213.87768526
entropy T*S EENTRO = 0.00122216
eigenvalues EBANDS = -2482.36859049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71970600 eV
energy without entropy = -417.72092816 energy(sigma->0) = -417.72011339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3550
total energy-change (2. order) :-0.4045056E-04 (-0.6671037E-07)
number of electron 674.0000009 magnetization -0.0002108
augmentation part 200.2059328 magnetization 0.0004595
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.255280 electrons x Angstroem
Tr[quadrupol] -14413.617655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001907 eV
added-field ion interaction -18.992904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35677E-03 rms(broyden)= 0.35599E-03
rms(prec ) = 0.47138E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2280
11.9608 6.9890 3.9179 2.5393 2.3064 1.8615 1.8615 1.7836 1.6438 1.2686
1.0806 1.0020 1.0020 0.8863 0.8055 0.6647 0.5783 0.5783 0.5230 0.5230
0.0960 0.4462 0.3901 0.3901 0.1652 0.1705 0.1705 0.1679 0.3597 0.3395
0.3226 0.2182 0.2995 0.2316 0.2415 0.2462 0.2584 0.2830 0.2744 0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.65741507
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400651.25150775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59415313
PAW double counting = 61835.22444998 -60213.85256972
entropy T*S EENTRO = 0.00122304
eigenvalues EBANDS = -2482.90012440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71974645 eV
energy without entropy = -417.72096949 energy(sigma->0) = -417.72015413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2712
total energy-change (2. order) :-0.1935510E-04 (-0.2221679E-07)
number of electron 674.0000009 magnetization -0.0003297
augmentation part 200.2058939 magnetization -0.0000487
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.255570 electrons x Angstroem
Tr[quadrupol] -14413.622656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001911 eV
added-field ion interaction -19.014498 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24517E-03 rms(broyden)= 0.24404E-03
rms(prec ) = 0.32457E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2355
11.9855 6.7466 4.4298 2.5294 2.5294 1.9245 1.9245 1.7921 1.6173 1.5388
1.0860 1.0860 0.9562 0.9562 0.8802 0.7319 0.5776 0.5776 0.5135 0.5135
0.4789 0.1196 0.3944 0.3944 0.3795 0.3597 0.1652 0.1736 0.1702 0.1677
0.2042 0.3316 0.3211 0.2983 0.2847 0.2329 0.2735 0.2718 0.2414 0.2463
0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.63581688
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400651.39642191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59454706
PAW double counting = 61835.24148192 -60213.86972502
entropy T*S EENTRO = 0.00122241
eigenvalues EBANDS = -2482.73390134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71976580 eV
energy without entropy = -417.72098822 energy(sigma->0) = -417.72017328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3247
total energy-change (2. order) :-0.3963774E-04 (-0.5123358E-07)
number of electron 674.0000009 magnetization -0.0003952
augmentation part 200.2058652 magnetization -0.0001310
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.255891 electrons x Angstroem
Tr[quadrupol] -14413.667319
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001916 eV
added-field ion interaction -18.274839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14296E-03 rms(broyden)= 0.14101E-03
rms(prec ) = 0.16789E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2468
11.9845 6.7602 4.8623 2.8094 2.5656 1.9330 1.9330 1.7326 1.7326 1.6882
1.1872 1.0946 0.9736 0.9736 0.9337 0.7774 0.5176 0.5176 0.6019 0.5659
0.5659 0.4472 0.1231 0.3925 0.3925 0.1917 0.1750 0.1652 0.1696 0.1677
0.3644 0.3374 0.3283 0.3165 0.2959 0.2842 0.2730 0.2631 0.2329 0.2501
0.2414 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.37547047
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400651.57541647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59487311
PAW double counting = 61835.23439727 -60213.86277459
entropy T*S EENTRO = 0.00122344
eigenvalues EBANDS = -2483.29479288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71980544 eV
energy without entropy = -417.72102888 energy(sigma->0) = -417.72021325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3040
total energy-change (2. order) :-0.1768033E-04 (-0.3834627E-07)
number of electron 674.0000009 magnetization 0.0010895
augmentation part 200.2058615 magnetization 0.0013306
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.255984 electrons x Angstroem
Tr[quadrupol] -14413.709452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001917 eV
added-field ion interaction -17.517771 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14495E-03 rms(broyden)= 0.14302E-03
rms(prec ) = 0.18696E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2569
11.9526 7.6529 4.8937 2.9402 2.5614 1.8972 1.8972 1.7910 1.7910 1.6699
1.2412 1.0979 1.0355 0.9269 0.9269 0.8168 0.6719 0.5999 0.5999 0.5158
0.5158 0.4703 0.1175 0.4387 0.3914 0.3865 0.3623 0.1652 0.1729 0.1699
0.1679 0.1868 0.3332 0.3258 0.3052 0.2279 0.2890 0.2788 0.2725 0.2595
0.2470 0.2410 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.13253753
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400651.67571563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59503355
PAW double counting = 61835.22205789 -60213.85046866
entropy T*S EENTRO = 0.00122370
eigenvalues EBANDS = -2483.95170570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71982312 eV
energy without entropy = -417.72104683 energy(sigma->0) = -417.72023102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3284
total energy-change (2. order) :-0.3190027E-05 (-0.3983780E-07)
number of electron 674.0000009 magnetization 0.0010895
augmentation part 200.2058615 magnetization 0.0013306
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.255057 electrons x Angstroem
Tr[quadrupol] -14414.213423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001903 eV
added-field ion interaction -7.561393 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.08892911
Ewald energy TEWEN = 350703.85658089
-Hartree energ DENC = -400651.72401503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59513187
PAW double counting = 61835.22438172 -60213.85274144
entropy T*S EENTRO = 0.00122894
eigenvalues EBANDS = -2493.85995569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71982631 eV
energy without entropy = -417.72105525 energy(sigma->0) = -417.72023596
--------------------------------------------------------------------------------------------------------
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 -73.7701 2 -73.7669 3 -73.7761 4 -73.7599 5 -73.7712
6 -73.7469 7 -73.7663 8 -73.7662 9 -73.7541 10 -73.7643
11 -73.7646 12 -73.7690 13 -73.7525 14 -73.7615 15 -73.7648
16 -73.7502 17 -74.2857 18 -74.2802 19 -74.2899 20 -74.2786
21 -74.2809 22 -74.2823 23 -74.2780 24 -74.2618 25 -74.2866
26 -74.2918 27 -74.2763 28 -74.2675 29 -74.2960 30 -74.2897
31 -74.2585 32 -74.2938 33 -74.2953 34 -74.2664 35 -74.3072
36 -74.2843 37 -74.2729 38 -74.2837 39 -74.2805 40 -74.2797
41 -74.2814 42 -74.2978 43 -74.2906 44 -74.2771 45 -74.2749
46 -74.2839 47 -74.2860 48 -74.2740 49 -73.9164 50 -73.7410
51 -73.9623 52 -73.7539 53 -73.7726 54 -73.7868 55 -73.7743
56 -73.7951 57 -73.7532 58 -73.7684 59 -73.7811 60 -73.7781
61 -73.8032 62 -73.7540 63 -73.8034 64 -73.7969 65 -41.3220
66 -41.1274 67 -39.8683 68 -40.2702 69 -77.6911 70 -76.7930
71 -76.7803 72 -76.7429 73 -95.0166
E-fermi : -0.1174 XC(G=0): -5.1676 alpha+bet : -5.3950
Fermi energy: -0.1174355184
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6816 1.00000
2 -22.3637 1.00000
3 -21.2240 1.00000
4 -21.1924 1.00000
5 -10.6725 1.00000
6 -10.0531 1.00000
7 -9.7131 1.00000
8 -9.2120 1.00000
9 -8.3589 1.00000
10 -7.8850 1.00000
11 -7.8768 1.00000
12 -7.8729 1.00000
13 -7.8711 1.00000
14 -7.8686 1.00000
15 -7.8641 1.00000
16 -7.4393 1.00000
17 -7.2445 1.00000
18 -7.1898 1.00000
19 -6.9526 1.00000
20 -6.9460 1.00000
21 -6.9398 1.00000
22 -6.8670 1.00000
23 -6.8121 1.00000
24 -6.8091 1.00000
25 -6.8036 1.00000
26 -6.7998 1.00000
27 -6.7982 1.00000
28 -6.7970 1.00000
29 -6.7897 1.00000
30 -6.7837 1.00000
31 -6.7816 1.00000
32 -6.7783 1.00000
33 -6.6951 1.00000
34 -6.3421 1.00000
35 -6.3369 1.00000
36 -6.3328 1.00000
37 -6.0548 1.00000
38 -6.0467 1.00000
39 -6.0408 1.00000
40 -6.0395 1.00000
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42 -6.0319 1.00000
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45 -6.0276 1.00000
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47 -6.0235 1.00000
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49 -6.0211 1.00000
50 -6.0200 1.00000
51 -6.0179 1.00000
52 -5.9417 1.00000
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55 -5.8829 1.00000
56 -5.8811 1.00000
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58 -5.8634 1.00000
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60 -5.8596 1.00000
61 -5.7208 1.00000
62 -5.6941 1.00000
63 -5.6806 1.00000
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65 -5.6732 1.00000
66 -5.6728 1.00000
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68 -5.5523 1.00000
69 -5.5480 1.00000
70 -5.5462 1.00000
71 -5.5432 1.00000
72 -5.5424 1.00000
73 -5.4508 1.00000
74 -5.2135 1.00000
75 -5.2021 1.00000
76 -5.2003 1.00000
77 -5.1973 1.00000
78 -5.1953 1.00000
79 -5.1943 1.00000
80 -5.1231 1.00000
81 -5.1105 1.00000
82 -5.1065 1.00000
83 -5.0809 1.00000
84 -5.0396 1.00000
85 -5.0385 1.00000
86 -5.0362 1.00000
87 -5.0329 1.00000
88 -5.0043 1.00000
89 -5.0039 1.00000
90 -5.0004 1.00000
91 -4.9966 1.00000
92 -4.9928 1.00000
93 -4.9913 1.00000
94 -4.9867 1.00000
95 -4.8067 1.00000
96 -4.6193 1.00000
97 -4.5935 1.00000
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99 -4.5865 1.00000
100 -4.5802 1.00000
101 -4.5695 1.00000
102 -4.5462 1.00000
103 -4.5409 1.00000
104 -4.5389 1.00000
105 -4.5332 1.00000
106 -4.5307 1.00000
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111 -4.5136 1.00000
112 -4.5074 1.00000
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114 -4.4001 1.00000
115 -4.3964 1.00000
116 -4.3938 1.00000
117 -4.3874 1.00000
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120 -4.2520 1.00000
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122 -4.1140 1.00000
123 -4.1091 1.00000
124 -4.1021 1.00000
125 -4.0982 1.00000
126 -4.0947 1.00000
127 -4.0942 1.00000
128 -4.0918 1.00000
129 -4.0875 1.00000
130 -4.0294 1.00000
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132 -4.0176 1.00000
133 -3.9936 1.00000
134 -3.9752 1.00000
135 -3.9526 1.00000
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137 -3.9427 1.00000
138 -3.9381 1.00000
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140 -3.8826 1.00000
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186 -3.1080 1.00000
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207 -2.8898 1.00000
208 -2.8526 1.00000
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218 -2.6454 1.00000
219 -2.4125 1.00000
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221 -2.4052 1.00000
222 -2.4028 1.00000
223 -2.3984 1.00000
224 -2.3930 1.00000
225 -2.3494 1.00000
226 -2.3452 1.00000
227 -2.3442 1.00000
228 -2.3404 1.00000
229 -2.3383 1.00000
230 -2.3338 1.00000
231 -2.2906 1.00000
232 -2.2846 1.00000
233 -2.2795 1.00000
234 -2.2266 1.00000
235 -2.2176 1.00000
236 -2.2013 1.00000
237 -2.1425 1.00000
238 -2.1406 1.00000
239 -2.1379 1.00000
240 -2.1311 1.00000
241 -2.1293 1.00000
242 -2.1156 1.00000
243 -2.0574 1.00000
244 -2.0549 1.00000
245 -2.0523 1.00000
246 -2.0490 1.00000
247 -2.0195 1.00000
248 -1.9490 1.00000
249 -1.7737 1.00000
250 -1.7662 1.00000
251 -1.7611 1.00000
252 -1.7438 1.00000
253 -1.7419 1.00000
254 -1.7373 1.00000
255 -1.7006 1.00000
256 -1.6925 1.00000
257 -1.6874 1.00000
258 -1.6730 1.00000
259 -1.6683 1.00000
260 -1.6659 1.00000
261 -1.6618 1.00000
262 -1.6566 1.00000
263 -1.6344 1.00000
264 -1.6328 1.00000
265 -1.6292 1.00000
266 -1.6253 1.00000
267 -1.6229 1.00000
268 -1.6167 1.00000
269 -1.4692 1.00000
270 -1.4656 1.00000
271 -1.4619 1.00000
272 -1.4479 1.00000
273 -1.4416 1.00000
274 -1.4380 1.00000
275 -1.4078 1.00000
276 -1.4038 1.00000
277 -1.3915 1.00000
278 -1.3865 1.00000
279 -1.3746 1.00000
280 -1.3562 1.00000
281 -1.3406 1.00000
282 -1.3344 1.00000
283 -1.3335 1.00000
284 -1.3264 1.00000
285 -1.3073 1.00000
286 -1.3004 1.00000
287 -1.2806 1.00000
288 -1.1913 1.00000
289 -1.1863 1.00000
290 -1.1751 1.00000
291 -1.1713 1.00000
292 -1.1696 1.00000
293 -1.1643 1.00000
294 -1.1558 1.00000
295 -1.0707 1.00000
296 -1.0643 1.00000
297 -1.0586 1.00000
298 -0.8880 1.00000
299 -0.8820 1.00000
300 -0.8422 1.00000
301 -0.6762 1.00000
302 -0.6680 1.00000
303 -0.6566 1.00000
304 -0.6494 1.00000
305 -0.6458 1.00000
306 -0.6440 1.00000
307 -0.5933 1.00000
308 -0.5895 1.00000
309 -0.5542 1.00000
310 -0.4637 1.00000
311 -0.4553 1.00000
312 -0.4530 1.00000
313 -0.4473 1.00000
314 -0.4219 1.00000
315 -0.3905 1.00000
316 -0.3412 1.00000
317 -0.3282 1.00000
318 -0.2863 1.00001
319 -0.2539 1.00039
320 -0.2512 1.00051
321 -0.2463 1.00081
322 -0.1456 0.90334
323 -0.1392 0.83301
324 -0.0948 0.15640
325 -0.0919 0.12380
326 -0.0822 0.03872
327 -0.0779 0.01214
328 -0.0773 0.00905
329 -0.0734 -0.00795
330 -0.0719 -0.01310
331 -0.0694 -0.02055
332 -0.0673 -0.02531
333 -0.0667 -0.02654
334 -0.0591 -0.03489
335 -0.0456 -0.03037
336 -0.0143 -0.00651
337 -0.0127 -0.00582
338 -0.0106 -0.00501
339 0.1181 -0.00000
340 0.1354 -0.00000
341 0.1403 -0.00000
342 0.1459 -0.00000
343 0.1633 -0.00000
344 0.1662 -0.00000
345 0.1664 -0.00000
346 0.1750 -0.00000
347 0.1800 -0.00000
348 0.1825 -0.00000
349 0.1837 -0.00000
350 0.1882 -0.00000
351 0.1911 -0.00000
352 0.2253 -0.00000
353 0.2939 -0.00000
354 0.4522 -0.00000
355 0.4592 -0.00000
356 0.4667 -0.00000
357 0.4964 -0.00000
358 0.4969 -0.00000
359 0.4981 -0.00000
360 0.5704 -0.00000
361 0.8231 -0.00000
362 0.8263 -0.00000
363 0.8394 -0.00000
364 0.8855 -0.00000
365 1.9471 0.00000
366 1.9495 0.00000
367 1.9520 0.00000
368 1.9535 0.00000
369 1.9541 0.00000
370 1.9552 0.00000
371 2.2015 0.00000
372 2.2188 0.00000
373 2.2399 0.00000
374 2.2527 0.00000
375 2.2664 0.00000
376 2.2792 0.00000
377 2.2823 0.00000
378 2.2902 0.00000
379 2.4190 0.00000
380 2.4704 0.00000
381 2.4775 0.00000
382 2.4824 0.00000
383 2.4871 0.00000
384 2.5004 0.00000
385 2.5297 0.00000
386 2.6158 0.00000
387 2.6231 0.00000
388 2.6432 0.00000
389 2.9573 0.00000
390 2.9603 0.00000
391 2.9726 0.00000
392 3.5559 0.00000
393 3.5793 0.00000
394 3.5870 0.00000
395 3.5972 0.00000
396 3.6365 0.00000
397 3.6796 0.00000
398 4.2624 0.00000
399 4.3840 0.00000
400 4.4323 0.00000
401 4.5433 0.00000
402 4.5632 0.00000
403 4.6375 0.00000
404 4.7418 0.00000
405 5.0013 0.00000
406 5.1685 0.00000
407 5.3042 0.00000
408 5.3575 0.00000
409 5.4086 0.00000
410 5.4310 0.00000
411 5.4494 0.00000
412 5.4727 0.00000
413 5.5221 0.00000
414 5.5616 0.00000
415 5.7567 0.00000
416 5.8391 0.00000
417 5.9115 0.00000
418 5.9405 0.00000
419 5.9436 0.00000
420 5.9776 0.00000
421 6.0449 0.00000
422 6.0876 0.00000
423 6.1030 0.00000
424 6.2779 0.00000
425 6.3141 0.00000
426 6.3976 0.00000
427 6.4305 0.00000
428 6.4661 0.00000
429 6.5226 0.00000
430 6.5505 0.00000
431 6.6115 0.00000
432 6.7218 0.00000
433 6.7745 0.00000
434 6.7986 0.00000
435 6.8155 0.00000
436 6.8817 0.00000
437 6.9296 0.00000
438 7.0627 0.00000
439 7.1392 0.00000
440 7.2160 0.00000
441 7.2396 0.00000
442 7.2583 0.00000
443 7.2775 0.00000
444 7.2918 0.00000
445 7.3170 0.00000
446 7.3837 0.00000
447 7.4426 0.00000
448 7.4802 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.6815 1.00000
2 -22.3636 1.00000
3 -21.2239 1.00000
4 -21.1923 1.00000
5 -10.6725 1.00000
6 -10.0530 1.00000
7 -9.4696 1.00000
8 -9.2118 1.00000
9 -8.7895 1.00000
10 -8.1816 1.00000
11 -8.1772 1.00000
12 -8.1189 1.00000
13 -7.4991 1.00000
14 -7.4190 1.00000
15 -7.2887 1.00000
16 -7.2867 1.00000
17 -7.1588 1.00000
18 -7.0063 1.00000
19 -6.9621 1.00000
20 -6.9557 1.00000
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22 -6.9490 1.00000
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24 -6.8097 1.00000
25 -6.7839 1.00000
26 -6.7732 1.00000
27 -6.7221 1.00000
28 -6.7053 1.00000
29 -6.6151 1.00000
30 -6.6115 1.00000
31 -6.5785 1.00000
32 -6.5476 1.00000
33 -6.5437 1.00000
34 -6.4514 1.00000
35 -6.4429 1.00000
36 -6.4147 1.00000
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38 -6.3296 1.00000
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40 -6.2262 1.00000
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42 -6.2116 1.00000
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48 -6.0291 1.00000
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50 -5.9734 1.00000
51 -5.9037 1.00000
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56 -5.8567 1.00000
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60 -5.8138 1.00000
61 -5.8076 1.00000
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100 -4.6856 1.00000
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102 -4.6415 1.00000
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104 -4.6081 1.00000
105 -4.6004 1.00000
106 -4.5780 1.00000
107 -4.5575 1.00000
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110 -4.4754 1.00000
111 -4.4600 1.00000
112 -4.4436 1.00000
113 -4.4203 1.00000
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120 -4.2250 1.00000
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122 -4.1847 1.00000
123 -4.1496 1.00000
124 -4.1126 1.00000
125 -4.1088 1.00000
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128 -4.0264 1.00000
129 -4.0253 1.00000
130 -4.0164 1.00000
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139 -3.8550 1.00000
140 -3.8407 1.00000
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143 -3.7906 1.00000
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146 -3.7448 1.00000
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148 -3.6393 1.00000
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150 -3.6185 1.00000
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152 -3.6004 1.00000
153 -3.5945 1.00000
154 -3.5795 1.00000
155 -3.5417 1.00000
156 -3.5252 1.00000
157 -3.5134 1.00000
158 -3.4911 1.00000
159 -3.4854 1.00000
160 -3.4599 1.00000
161 -3.4562 1.00000
162 -3.4472 1.00000
163 -3.4165 1.00000
164 -3.4139 1.00000
165 -3.4056 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) -37.64571
E6 (eV) : -19.8986
E8 (eV) : -17.7471
% 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 386394.86134385577.24911************ -284.59095 127.78886 171.40845
Hartree396620.06021395969.40386************ -147.48867 106.07483 178.61772
E(xc) -2990.46761 -2991.12873 -3010.47571 -0.52992 0.08987 -0.11662
Local ************************801011.71518 408.92774 -228.41787 -350.05714
n-local 306.64774 306.58196 241.19116 -0.68117 -0.51113 -0.68554
augment 3335.76605 3336.58085 3452.13096 0.94626 -0.79058 -0.11455
Kinetic 9847.36737 9853.65503 10184.36116 22.99807 -4.88714 0.70152
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.61754 -39.54960 -26.60008 0.00904 -0.01097 -0.03686
-------------------------------------------------------------------------------------
Total -65.31617 -65.88820 -0.62433 -0.40960 -0.66412 -0.28302
in kB -33.83750 -34.13384 -0.32344 -0.21220 -0.34405 -0.14662
external pressure = -22.76 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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-.496E+00 0.154E+02 -.772E+03 0.540E+00 -.154E+02 0.772E+03 -.508E-01 -.103E-01 0.416E+00 -.596E-03 -.501E-03 0.647E-01
-.147E+01 -.196E+01 -.782E+03 0.149E+01 0.198E+01 0.781E+03 -.165E-01 -.129E-01 0.413E+00 -.201E-02 -.147E-02 0.640E-01
0.458E+01 0.103E+02 -.777E+03 -.459E+01 -.104E+02 0.777E+03 0.141E-01 0.313E-01 0.378E+00 -.143E-02 -.145E-02 0.645E-01
0.654E+01 -.624E+01 -.772E+03 -.650E+01 0.627E+01 0.771E+03 -.328E-01 -.197E-01 0.451E+00 -.377E-03 -.725E-03 0.648E-01
-.139E+02 -.812E+01 -.768E+03 0.139E+02 0.810E+01 0.768E+03 0.248E-01 0.148E-01 0.368E+00 -.862E-04 0.108E-02 0.631E-01
-.156E+02 0.125E+02 -.744E+03 0.156E+02 -.125E+02 0.743E+03 0.136E-01 0.628E-01 0.382E+00 0.113E-02 0.181E-02 0.641E-01
-.637E+01 -.140E+02 -.735E+03 0.639E+01 0.140E+02 0.735E+03 -.234E-01 -.204E-01 0.263E+00 0.156E-02 0.129E-02 0.637E-01
-.643E+01 0.497E+01 -.773E+03 0.645E+01 -.502E+01 0.772E+03 -.105E-01 0.539E-01 0.474E+00 0.140E-03 0.770E-03 0.641E-01
-.689E+01 -.121E+02 -.775E+03 0.688E+01 0.121E+02 0.774E+03 0.196E-01 0.108E-01 0.420E+00 0.454E-03 -.615E-03 0.634E-01
0.112E+00 -.432E+00 -.780E+03 -.145E+00 0.458E+00 0.780E+03 0.454E-01 -.126E-01 0.427E+00 0.508E-03 -.643E-03 0.643E-01
0.160E+01 -.171E+02 -.760E+03 -.166E+01 0.171E+02 0.759E+03 0.540E-01 -.343E-01 0.490E+00 0.194E-02 0.608E-04 0.645E-01
-.432E+01 0.460E+01 -.781E+03 0.432E+01 -.460E+01 0.781E+03 0.106E-02 0.356E-03 0.351E+00 0.152E-02 0.390E-03 0.643E-01
-.239E+02 0.358E+02 -.238E+04 0.242E+02 -.361E+02 0.238E+04 -.265E+00 0.362E+00 0.240E+01 -.144E-03 0.767E-03 0.206E-01
0.161E+02 0.772E+02 -.258E+04 -.161E+02 -.776E+02 0.258E+04 -.805E-01 0.323E+00 0.979E+00 -.109E-02 -.167E-03 0.199E-01
0.740E+02 0.473E+02 -.247E+04 -.745E+02 -.477E+02 0.247E+04 0.363E+00 0.333E+00 0.245E+01 -.572E-03 0.215E-04 0.183E-01
-.286E+02 0.623E+02 -.259E+04 0.287E+02 -.624E+02 0.259E+04 -.501E-01 0.935E-01 0.625E+00 0.293E-03 0.268E-03 0.195E-01
0.156E+02 -.892E+02 -.250E+04 -.155E+02 0.898E+02 0.250E+04 -.180E+00 -.560E+00 0.865E+00 0.400E-03 0.147E-03 0.202E-01
0.686E+01 -.240E+02 -.263E+04 -.689E+01 0.240E+02 0.263E+04 0.280E-01 -.121E-01 0.869E+00 0.809E-03 -.420E-03 0.195E-01
0.493E+02 -.457E+02 -.258E+04 -.495E+02 0.460E+02 0.258E+04 0.154E+00 -.223E+00 0.798E+00 -.349E-03 -.697E-03 0.201E-01
0.459E+01 0.997E+01 -.263E+04 -.459E+01 -.100E+02 0.263E+04 -.683E-02 0.387E-01 0.950E+00 -.932E-03 -.868E-03 0.196E-01
0.261E+02 0.333E+02 -.262E+04 -.262E+02 -.336E+02 0.262E+04 0.110E+00 0.272E+00 0.112E+01 -.230E-03 -.245E-03 0.191E-01
0.255E+02 0.113E+02 -.261E+04 -.258E+02 -.114E+02 0.261E+04 0.265E+00 0.366E-01 0.110E+01 0.319E-04 0.193E-04 0.190E-01
-.143E+02 0.179E+02 -.263E+04 0.143E+02 -.179E+02 0.263E+04 0.284E-01 0.729E-02 0.944E+00 0.103E-02 0.213E-03 0.189E-01
-.667E+02 0.158E+02 -.256E+04 0.669E+02 -.157E+02 0.256E+04 -.139E+00 -.320E-01 0.660E+00 0.724E-03 0.866E-03 0.185E-01
-.839E+01 -.708E+01 -.263E+04 0.838E+01 0.704E+01 0.263E+04 0.172E-01 0.548E-01 0.965E+00 -.688E-03 -.616E-03 0.186E-01
-.490E+02 -.708E+02 -.255E+04 0.491E+02 0.708E+02 0.255E+04 -.919E-01 0.164E-01 0.258E+00 0.520E-03 0.818E-03 0.179E-01
-.318E+01 -.418E+02 -.262E+04 0.322E+01 0.418E+02 0.262E+04 -.395E-01 0.721E-01 0.924E+00 0.811E-03 -.130E-03 0.186E-01
-.195E+02 -.251E+02 -.262E+04 0.194E+02 0.250E+02 0.262E+04 0.918E-01 0.316E-01 0.958E+00 -.555E-03 -.458E-05 0.184E-01
-.589E+02 0.840E+02 -.291E+03 0.647E+02 -.915E+02 0.291E+03 -.525E+01 0.693E+01 -.725E-01 -.112E-03 0.110E-03 -.182E-02
-.557E+02 -.771E+02 -.277E+03 0.608E+02 0.847E+02 0.275E+03 -.465E+01 -.693E+01 0.186E+01 -.902E-04 -.514E-04 -.176E-02
-.393E+02 0.897E+01 -.311E+03 0.469E+02 -.971E+01 0.312E+03 -.762E+01 0.677E+00 -.980E+00 -.333E-03 0.363E-04 -.183E-02
0.368E+02 -.880E+02 -.317E+03 -.387E+02 0.955E+02 0.318E+03 0.184E+01 -.779E+01 -.712E+00 0.574E-04 -.338E-03 -.181E-02
0.605E-01 0.314E+02 -.174E+04 -.405E+02 -.312E+02 0.175E+04 0.398E+02 -.609E+00 -.711E+01 -.542E-03 0.768E-04 -.113E-01
0.161E+03 0.447E+02 -.187E+04 -.188E+03 -.781E+02 0.187E+04 0.269E+02 0.335E+02 -.445E+00 -.169E-03 -.897E-05 -.117E-01
-.316E+03 0.333E+02 -.146E+04 0.366E+03 -.339E+02 0.145E+04 -.490E+02 0.567E+00 0.105E+02 -.114E-03 0.281E-04 -.111E-01
0.154E+03 -.248E+03 -.148E+04 -.181E+03 0.291E+03 0.148E+04 0.270E+02 -.423E+02 -.508E+00 -.212E-03 -.632E-04 -.112E-01
0.804E+02 0.211E+03 -.154E+04 -.839E+02 -.217E+03 0.155E+04 0.316E+01 0.632E+01 -.224E+01 -.185E-03 0.866E-04 -.112E-01
-----------------------------------------------------------------------------------------------
-.324E+02 0.906E+01 -.246E+01 0.369E-12 0.568E-13 0.136E-10 0.324E+02 -.906E+01 -.134E+00 -.165E-02 -.971E-04 0.260E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05095 6.38752 29.04981 -0.000184 -0.001104 -0.000687
9.66634 8.78541 29.04728 -0.000389 0.001668 -0.003502
8.28176 6.38783 29.05135 0.002169 0.001438 -0.001208
6.89472 8.78742 29.04474 0.000700 0.001094 -0.004041
12.43857 3.98484 0.00158 -0.000352 0.001713 0.007061
11.05199 1.58620 29.04808 -0.000411 0.002968 0.005289
9.66692 3.98531 29.04635 0.001830 0.000717 0.000081
2.73701 1.58733 0.00117 0.004520 0.001214 0.013881
15.20952 8.78837 29.04775 -0.002293 0.003052 -0.012642
13.82264 6.38708 29.05182 -0.002718 -0.002335 -0.001965
12.43803 8.78678 29.04681 -0.000135 -0.000738 -0.004198
5.50949 6.38745 0.00008 -0.001679 0.002031 -0.009783
8.28204 1.58471 29.04809 0.002053 -0.000867 0.001025
6.89516 3.98570 29.05175 -0.000647 -0.002233 -0.013297
5.50836 1.58457 0.00052 -0.004383 -0.000490 0.005568
4.12193 3.98559 29.05109 -0.002987 -0.002461 0.013352
12.43780 7.18276 2.29253 -0.001629 0.000481 -0.007835
11.05411 4.78443 2.29152 -0.001213 0.001659 0.000026
9.66723 7.18438 2.29811 0.004360 0.000582 -0.009422
13.82811 4.78121 2.30397 0.002355 0.000662 0.007714
11.05112 9.58511 2.29221 0.000979 -0.003402 -0.004747
4.12411 2.38911 2.30707 0.005099 -0.000310 0.016899
8.28334 9.58707 2.28898 0.005127 -0.005029 -0.000683
12.45024 2.38977 2.30466 -0.002219 -0.002983 -0.003028
8.28115 4.78443 2.29091 0.008428 -0.004766 -0.022361
6.89648 7.18474 2.29267 0.002535 0.007417 -0.026479
5.50720 4.78265 2.29631 0.001226 0.000039 -0.013595
15.20938 7.18065 2.28995 -0.001618 0.006286 -0.013487
9.66906 2.38464 2.29362 0.005420 -0.001086 -0.010262
13.82403 9.58697 2.29216 0.002183 0.003398 -0.010355
6.88923 2.38628 2.29332 0.005207 -0.006935 -0.009504
16.59853 9.58852 2.28899 0.001013 0.012367 -0.019338
5.50155 3.18283 4.56387 -0.007940 0.012765 -0.010769
4.12601 5.58120 4.55888 0.002664 -0.006631 -0.011682
2.75632 3.18854 4.59336 -0.001897 0.009060 -0.000502
12.43575 5.57879 4.55237 0.003897 0.005969 -0.013789
6.89836 0.78187 4.55055 -0.007503 0.006923 -0.018239
11.05585 7.98136 4.55022 0.001799 -0.000501 -0.019052
4.12302 0.77559 4.55389 -0.002633 0.000010 -0.011527
13.82776 7.98565 4.54307 0.004660 0.001267 -0.026909
9.66706 5.57603 4.55529 0.007955 -0.004937 -0.026610
8.28554 3.17332 4.54003 0.004637 -0.002743 -0.033787
6.90235 5.58544 4.54315 -0.000547 0.014465 -0.045763
11.05841 3.17695 4.54872 0.013432 -0.000815 -0.013329
8.27948 7.98213 4.55057 0.003513 0.015437 -0.030930
1.35352 0.78344 4.54896 0.013156 0.012794 -0.010931
5.50752 7.99045 4.53724 -0.000971 0.018388 -0.042249
9.66969 0.78145 4.55370 0.008978 0.006860 -0.023267
6.91089 3.96862 6.78665 -0.015002 0.019294 -0.012679
5.51242 1.55661 6.84513 -0.010846 0.001785 0.020389
4.11683 3.99320 6.90885 -0.051043 -0.015837 0.039563
8.28764 1.56683 6.85845 -0.002645 0.001819 0.006633
5.52454 6.40667 6.81553 -0.010309 0.015485 0.002037
15.21193 8.77973 6.85002 0.002797 0.017644 0.006380
13.81192 6.39337 6.83145 -0.007706 0.025297 0.029503
12.44016 8.77481 6.84740 -0.004462 0.004387 0.020539
2.73503 1.55969 6.85171 0.001142 0.016094 0.045674
12.42436 3.97535 6.85119 -0.006899 0.012477 0.040382
11.05355 1.57261 6.85029 0.007462 0.008800 0.025803
9.67733 3.97422 6.85266 0.007436 0.002999 -0.005164
9.66776 8.76936 6.84851 0.006014 0.018974 0.027705
8.29408 6.38003 6.86472 0.011057 0.028873 -0.044933
6.89961 8.77572 6.84666 0.003149 0.020022 0.010746
11.04935 6.37491 6.85088 0.015172 0.013759 0.025649
7.61374 3.53667 9.39345 0.465232 -0.556181 -0.230051
7.56000 5.06624 9.17835 0.471521 0.673132 -0.239693
5.33886 4.37796 9.34402 -0.000412 -0.063860 -0.056858
4.15652 5.39683 9.30467 -0.074052 -0.267393 -0.112990
7.01485 4.29357 9.38611 -0.659686 -0.361142 0.271497
4.35649 4.43644 9.21932 -0.295990 0.100386 0.050964
8.70047 4.30616 11.63498 0.499836 0.018384 0.098058
6.55375 5.52196 11.95550 -0.089773 0.260389 0.200619
7.29222 4.28095 11.95103 -0.337539 -0.097946 0.251090
-----------------------------------------------------------------------------------
total drift: 0.000180 0.000266 0.011852
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.3655322187 eV
energy without entropy= -455.3667611601 energy(sigma->0) = -455.36594187
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.202 7.791
4 0.375 0.213 7.203 7.791
5 0.375 0.214 7.202 7.791
6 0.375 0.213 7.204 7.792
7 0.375 0.213 7.203 7.791
8 0.375 0.214 7.202 7.791
9 0.375 0.213 7.204 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.213 7.203 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.213 7.204 7.792
14 0.375 0.214 7.203 7.791
15 0.375 0.214 7.203 7.791
16 0.375 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.365 0.273 7.198 7.836
19 0.365 0.273 7.197 7.835
20 0.365 0.273 7.198 7.835
21 0.365 0.273 7.197 7.835
22 0.365 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.272 7.200 7.836
25 0.366 0.273 7.197 7.836
26 0.366 0.274 7.197 7.836
27 0.365 0.273 7.198 7.837
28 0.365 0.273 7.199 7.837
29 0.366 0.273 7.195 7.834
30 0.365 0.273 7.196 7.834
31 0.365 0.272 7.200 7.837
32 0.365 0.273 7.195 7.834
33 0.366 0.275 7.195 7.836
34 0.365 0.273 7.199 7.837
35 0.366 0.274 7.191 7.831
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.836
38 0.365 0.273 7.198 7.835
39 0.365 0.273 7.198 7.837
40 0.366 0.273 7.199 7.838
41 0.365 0.272 7.198 7.835
42 0.367 0.275 7.196 7.838
43 0.367 0.275 7.198 7.840
44 0.366 0.273 7.199 7.837
45 0.365 0.272 7.199 7.837
46 0.366 0.273 7.197 7.836
47 0.366 0.274 7.199 7.839
48 0.366 0.273 7.199 7.838
49 0.370 0.227 7.211 7.808
50 0.374 0.213 7.210 7.797
51 0.352 0.226 7.182 7.760
52 0.376 0.215 7.206 7.798
53 0.377 0.217 7.216 7.811
54 0.376 0.216 7.201 7.793
55 0.377 0.217 7.209 7.804
56 0.376 0.217 7.200 7.793
57 0.374 0.213 7.207 7.793
58 0.375 0.214 7.206 7.795
59 0.376 0.215 7.201 7.793
60 0.377 0.217 7.205 7.799
61 0.377 0.217 7.199 7.793
62 0.378 0.217 7.209 7.805
63 0.377 0.217 7.199 7.793
64 0.377 0.217 7.200 7.793
65 1.177 0.650 0.367 2.193
66 1.169 0.653 0.364 2.187
67 1.155 0.712 0.348 2.214
68 1.162 0.615 0.344 2.122
69 0.147 0.646 0.000 0.793
70 0.147 0.638 0.000 0.786
71 0.155 0.625 0.000 0.780
72 0.155 0.624 0.000 0.779
73 0.520 0.699 0.114 1.334
--------------------------------------------------
tot 29.47 21.49 462.37 513.33
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): 4878.534
User time (sec): 4583.713
System time (sec): 294.821
Elapsed time (sec): 4883.407
Maximum memory used (kb): 205692.
Average memory used (kb): N/A
Minor page faults: 526700
Major page faults: 9
Voluntary context switches: 3487