iterations/neb0_image01_iter35_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 06:43:22
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 15 2.77 11 2.77 8 2.77 23 2.80 21 2.80
19 2.80
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 2.79 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 2.79 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 2.79
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 2.79
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 2.80
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- 23 2.77 39 2.77 38 2.77 37 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.78 15 2.79 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 26 2.77
22 2.77 8 2.79 2 2.80 4 2.80
24 0.998 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 18 2.77 31 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 2.79 12 2.79 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 30 2.78 34 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 25 2.77 30 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 2.77 48 2.77 29 2.77 21 2.77 31 2.77 32 2.77 17 2.78
28 2.78 13 2.80 9 2.80 11 2.80
31 0.497 0.248 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 2.79 4 2.80 9 2.80
33 0.330 0.332 0.157- 35 2.75 49 2.75 22 2.76 34 2.76 39 2.77 27 2.78 37 2.78 31 2.78
43 2.78 42 2.78 50 2.80 51 2.84
34 0.082 0.581 0.157- 35 2.76 33 2.76 20 2.76 27 2.77 40 2.78 43 2.78 28 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 46 2.78 44 2.78
57 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 2.79 64 2.80 58 2.80
37 0.581 0.081 0.157- 42 2.76 30 2.77 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 2.81 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 46 2.77 38 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 2.78
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 18 2.77 25 2.77 42 2.77 19 2.77 44 2.77 38 2.78
45 2.78 64 2.80 60 2.80 62 2.80
42 0.582 0.330 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 2.78 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 46 2.77 47 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 2.78
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 44 2.77 40 2.77 29 2.77 46 2.77 30 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 2.81
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 68 2.77 55 2.78 58 2.78 53 2.80 57 2.80 49 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 2.75 62 2.77 47 2.78 34 2.78 43 2.78 51 2.80 55 2.80
49 2.81
54 0.915 0.914 0.236- 53 2.75 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 2.79 58 2.79 40 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 2.81
57 0.165 0.162 0.236- 63 2.76 61 2.77 59 2.77 50 2.78 35 2.79 58 2.79 46 2.80 51 2.80
39 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- 54 2.77 52 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 59 2.77 49 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 0.665 0.236- 66 2.75 64 2.75 61 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 2.75 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 0.504 0.367 0.323- 69 0.98 66 1.56 67 2.44 49 2.73
66 0.418 0.529 0.316- 69 0.98 65 1.56 67 2.34 49 2.71 62 2.75
67 0.253 0.456 0.322- 70 0.99 68 1.56 66 2.34 65 2.44 51 2.75
68 0.094 0.562 0.320- 70 0.98 67 1.56 51 2.77
69 0.409 0.447 0.323- 65 0.98 66 0.98
70 0.162 0.462 0.317- 68 0.98 67 0.99
71 0.562 0.448 0.400-
72 0.303 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)
0.664106480 0.665244140 0.999923520
0.414345630 0.914990890 0.999832650
0.414320950 0.665284060 0.999977610
0.164254580 0.915196630 0.999746410
0.914387510 0.415010640 0.000074310
0.914227150 0.165197780 0.999871170
0.664369150 0.415058990 0.999805370
0.164194920 0.165314940 0.000063740
0.914166470 0.915298150 0.999845810
0.914124000 0.665191950 0.999993160
0.664275870 0.915127900 0.999818170
0.164287730 0.665242780 0.000011770
0.664469090 0.165034660 0.999867790
0.414341720 0.415094570 0.999982610
0.414286330 0.165017740 0.000036560
0.164209070 0.415080470 0.999978770
0.747779570 0.748072870 0.078897630
0.747864100 0.498286020 0.078869330
0.497812840 0.748238380 0.079088130
0.998238890 0.497951370 0.079297800
0.497617240 0.998268790 0.078888680
0.247567360 0.248802120 0.079416770
0.247875020 0.998468770 0.078780220
0.998498300 0.248864410 0.079317650
0.497790500 0.498266000 0.078832880
0.247875320 0.748287660 0.078890760
0.247666500 0.498100570 0.079014820
0.997858680 0.747879450 0.078799330
0.747919380 0.248351110 0.078937200
0.747612260 0.998476080 0.078884030
0.497132010 0.248491400 0.078921350
0.997777940 0.998661900 0.078767960
0.330422040 0.331500850 0.157087560
0.081508360 0.581247000 0.156918330
0.082525870 0.332087240 0.158110060
0.831119390 0.581024950 0.156687090
0.581450660 0.081427000 0.156624260
0.581553370 0.831243190 0.156611020
0.331467050 0.080759110 0.156744950
0.831339190 0.831705030 0.156356880
0.581561080 0.580718490 0.156782430
0.582082940 0.330469880 0.156243750
0.331675350 0.581758110 0.156339670
0.832002550 0.330857750 0.156563220
0.331080900 0.831354210 0.156616450
0.081278030 0.081611990 0.156574860
0.080607340 0.832247270 0.156142580
0.831468170 0.081392770 0.156726440
0.416604060 0.413343330 0.233608050
0.416082230 0.162102460 0.235642760
0.163245050 0.415862330 0.237865820
0.665913350 0.163152600 0.236093970
0.164574670 0.667288040 0.234604980
0.914814500 0.914441160 0.235802720
0.912789990 0.665909640 0.235175510
0.665070830 0.913893660 0.235721530
0.165437340 0.162474690 0.235888440
0.913585200 0.414042400 0.235866700
0.915085740 0.163788850 0.235823900
0.665906590 0.413907630 0.235889010
0.415299930 0.913358120 0.235763670
0.415849450 0.664548110 0.236271450
0.165290780 0.914036220 0.235690120
0.664628470 0.663961750 0.235844420
0.503937280 0.367312620 0.323109050
0.418046740 0.528623310 0.315795090
0.253273750 0.456207810 0.321559700
0.094041470 0.562167240 0.320208370
0.409425280 0.447037350 0.323164580
0.161510450 0.462315890 0.317378380
0.561945840 0.447683280 0.400488770
0.302701040 0.575381970 0.411627350
0.434709340 0.446220930 0.411333510
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)
0.66410648 0.66524414 0.99992352
0.41434563 0.91499089 0.99983265
0.41432095 0.66528406 0.99997761
0.16425458 0.91519663 0.99974641
0.91438751 0.41501064 0.00007431
0.91422715 0.16519778 0.99987117
0.66436915 0.41505899 0.99980537
0.16419492 0.16531494 0.00006374
0.91416647 0.91529815 0.99984581
0.91412400 0.66519195 0.99999316
0.66427587 0.91512790 0.99981817
0.16428773 0.66524278 0.00001177
0.66446909 0.16503466 0.99986779
0.41434172 0.41509457 0.99998261
0.41428633 0.16501774 0.00003656
0.16420907 0.41508047 0.99997877
0.74777957 0.74807287 0.07889763
0.74786410 0.49828602 0.07886933
0.49781284 0.74823838 0.07908813
0.99823889 0.49795137 0.07929780
0.49761724 0.99826879 0.07888868
0.24756736 0.24880212 0.07941677
0.24787502 0.99846877 0.07878022
0.99849830 0.24886441 0.07931765
0.49779050 0.49826600 0.07883288
0.24787532 0.74828766 0.07889076
0.24766650 0.49810057 0.07901482
0.99785868 0.74787945 0.07879933
0.74791938 0.24835111 0.07893720
0.74761226 0.99847608 0.07888403
0.49713201 0.24849140 0.07892135
0.99777794 0.99866190 0.07876796
0.33042204 0.33150085 0.15708756
0.08150836 0.58124700 0.15691833
0.08252587 0.33208724 0.15811006
0.83111939 0.58102495 0.15668709
0.58145066 0.08142700 0.15662426
0.58155337 0.83124319 0.15661102
0.33146705 0.08075911 0.15674495
0.83133919 0.83170503 0.15635688
0.58156108 0.58071849 0.15678243
0.58208294 0.33046988 0.15624375
0.33167535 0.58175811 0.15633967
0.83200255 0.33085775 0.15656322
0.33108090 0.83135421 0.15661645
0.08127803 0.08161199 0.15657486
0.08060734 0.83224727 0.15614258
0.83146817 0.08139277 0.15672644
0.41660406 0.41334333 0.23360805
0.41608223 0.16210246 0.23564276
0.16324505 0.41586233 0.23786582
0.66591335 0.16315260 0.23609397
0.16457467 0.66728804 0.23460498
0.91481450 0.91444116 0.23580272
0.91278999 0.66590964 0.23517551
0.66507083 0.91389366 0.23572153
0.16543734 0.16247469 0.23588844
0.91358520 0.41404240 0.23586670
0.91508574 0.16378885 0.23582390
0.66590659 0.41390763 0.23588901
0.41529993 0.91335812 0.23576367
0.41584945 0.66454811 0.23627145
0.16529078 0.91403622 0.23569012
0.66462847 0.66396175 0.23584442
0.50393728 0.36731262 0.32310905
0.41804674 0.52862331 0.31579509
0.25327375 0.45620781 0.32155970
0.09404147 0.56216724 0.32020837
0.40942528 0.44703735 0.32316458
0.16151045 0.46231589 0.31737838
0.56194584 0.44768328 0.40048877
0.30270104 0.57538197 0.41162735
0.43470934 0.44622093 0.41133351
position of ions in cartesian coordinates (Angst):
11.05062932 6.38736609 29.05018880
9.66601439 8.78531870 29.04754881
8.28150351 6.38774938 29.05176025
6.89442053 8.78729412 29.04504333
12.43831316 3.98473993 0.00215888
11.05171024 1.58615256 29.04866791
9.66665272 3.98520417 29.04675626
2.73682765 1.58727748 0.00185180
15.20918116 8.78826887 29.04793114
13.82225916 6.38686499 29.05221201
12.43772539 8.78663421 29.04712813
5.50918146 6.38735303 0.00034195
8.28176345 1.58458636 29.04856971
6.89482094 3.98554579 29.05190551
5.50791850 1.58442390 0.00106216
4.12154719 3.98541041 29.05179395
12.43746137 7.18264919 2.29216635
11.05371771 4.78431156 2.29134417
9.66702282 7.18423834 2.29770084
13.82774276 4.78109840 2.30379226
11.05088522 9.58491452 2.29190633
4.12397651 2.38888271 2.30724862
8.28312687 9.58683464 2.28875531
12.44981778 2.38948079 2.30436895
8.28106582 4.78411934 2.29028521
6.89626380 7.18471150 2.29196676
5.50704909 4.78253095 2.29557100
15.20899115 7.18079206 2.28931050
9.66882899 2.38455232 2.29331596
13.82370402 9.58690483 2.29177124
6.88915228 2.38589932 2.29285548
16.59829589 9.58868898 2.28839913
5.50101428 3.18291761 4.56377231
4.12578851 5.58086446 4.55885577
2.75586495 3.18854786 4.59347840
12.43541985 5.57873244 4.55213769
6.89787159 0.78182434 4.55031233
11.05557866 7.98121208 4.54992768
4.12262598 0.77541157 4.55381867
13.82748917 7.98564645 4.54254430
9.66689307 5.57578995 4.55490755
8.28543830 3.17301871 4.53925760
6.90219814 5.58577190 4.54204431
11.05842207 3.17674286 4.54853897
8.27923096 7.98227804 4.55008543
1.35353332 0.78360053 4.54887714
5.50720637 7.99085279 4.53631837
9.66960088 0.78149568 4.55328091
6.91019536 3.96873119 6.78687702
5.51166876 1.55643274 6.84599025
4.11519339 3.99291747 6.91057550
8.28734271 1.56651569 6.85909899
5.52370053 6.40699067 6.81584024
15.21161512 8.78004045 6.85063747
13.81144761 6.39375591 6.83241551
12.43969708 8.77478361 6.84827871
2.73485746 1.56000672 6.85312785
12.42405064 3.97544334 6.85249625
11.05341901 1.57262467 6.85125280
9.67731566 3.97414934 6.85314441
9.66754344 8.76964160 6.84950298
8.29437014 6.38068313 6.86425521
6.89947610 8.77615240 6.84736617
11.04930771 6.37505318 6.85184896
7.62328108 3.52676564 9.38709683
7.56523898 5.07559616 9.17460866
5.33698570 4.38029608 9.34208448
4.15897416 5.39766944 9.30282508
7.01738605 4.29224557 9.38871011
4.35347503 4.43894303 9.22060705
8.71194688 4.29844749 11.63516424
6.54561706 5.52455116 11.95876684
7.29318211 4.28440668 11.95023008
--------------------------------------------------------------------------------------------------------
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 4702 (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) : 0.4219065E+04 (-0.2538237E+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] -14409.599607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010579 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64164657
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -401157.15880357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.49395175
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00218787
eigenvalues EBANDS = 2463.08449072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4219.06522156 eV
energy without entropy = 4219.06740943 energy(sigma->0) = 4219.06595085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4324052E+04 (-0.3930491E+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] -14409.599607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010579 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64164657
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -401157.15880357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.49395175
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00202879
eigenvalues EBANDS = -1860.96762672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.98673680 eV
energy without entropy = -104.98470801 energy(sigma->0) = -104.98606053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.3222281E+03 (-0.3010078E+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] -14409.599607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010579 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64164657
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -401157.15880357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.49395175
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01170588
eigenvalues EBANDS = -2183.20950744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.21488285 eV
energy without entropy = -427.22658873 energy(sigma->0) = -427.21878481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10912
total energy-change (2. order) :-0.8510462E+01 (-0.8412761E+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] -14409.599607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010579 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64164657
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -401157.15880357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.49395175
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01289897
eigenvalues EBANDS = -2191.72116247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.72534478 eV
energy without entropy = -435.73824375 energy(sigma->0) = -435.72964444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11216
total energy-change (2. order) :-0.2744986E+00 (-0.2738331E+00)
number of electron 674.0000008 magnetization 69.8771268
augmentation part 188.3789697 magnetization 53.6215031
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14409.599607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99542E+01 rms(broyden)= 0.99538E+01
rms(prec ) = 0.10029E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64164657
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -401157.15880357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.49395175
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01298459
eigenvalues EBANDS = -2191.99574667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.99984337 eV
energy without entropy = -436.01282796 energy(sigma->0) = -436.00417156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9709
total energy-change (2. order) : 0.4805008E+02 (-0.1100849E+02)
number of electron 674.0000009 magnetization 67.0117103
augmentation part 199.3502174 magnetization 50.3196681
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.734931 electrons x Angstroem
Tr[quadrupol] -14397.021588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015801 eV
added-field ion interaction 34.939968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71329E+01 rms(broyden)= 0.71323E+01
rms(prec ) = 0.75893E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9290
0.9290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.57639164
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400309.44958356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08463452
PAW double counting = 52077.16529288 -50369.01187301
entropy T*S EENTRO = 0.01798960
eigenvalues EBANDS = -2941.48682048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.94976816 eV
energy without entropy = -387.96775775 energy(sigma->0) = -387.95576469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) :-0.3661673E+03 (-0.3880677E+02)
number of electron 674.0000008 magnetization 65.4010262
augmentation part 182.7732623 magnetization 46.7992969
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.030828 electrons x Angstroem
Tr[quadrupol] -14409.923254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.064038 eV
added-field ion interaction -232.735580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14196E+02 rms(broyden)= 0.14196E+02
rms(prec ) = 0.18893E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6331
1.1009 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1119.85260777
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -401171.35762619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.99721126
PAW double counting = 56174.94664645 -54501.46380052
entropy T*S EENTRO = -0.00254640
eigenvalues EBANDS = -2134.24374875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -754.11705613 eV
energy without entropy = -754.11450973 energy(sigma->0) = -754.11620733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10104
total energy-change (2. order) : 0.2542987E+03 (-0.1135916E+02)
number of electron 674.0000008 magnetization 62.7001501
augmentation part 196.3842512 magnetization 50.0574163
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 2.715853 electrons x Angstroem
Tr[quadrupol] -14413.110350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.215782 eV
added-field ion interaction 104.807435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90983E+01 rms(broyden)= 0.90980E+01
rms(prec ) = 0.10399E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6429
1.4280 0.3396 0.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1458.24387775
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400869.32137865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.19712203
PAW double counting = 58183.62644187 -56535.10700362
entropy T*S EENTRO = 0.01385693
eigenvalues EBANDS = -2495.62542552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.81830895 eV
energy without entropy = -499.83216588 energy(sigma->0) = -499.82292793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10207
total energy-change (2. order) : 0.9322765E+02 (-0.6716395E+01)
number of electron 674.0000009 magnetization 60.4336119
augmentation part 201.2509805 magnetization 47.9688607
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.063926 electrons x Angstroem
Tr[quadrupol] -14390.611485
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000120 eV
added-field ion interaction 2.848449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52833E+01 rms(broyden)= 0.52832E+01
rms(prec ) = 0.67888E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7081
1.7104 0.5979 0.3996 0.1245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.50055494
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400245.53043633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.51762574
PAW double counting = 60820.45188434 -59200.36144759
entropy T*S EENTRO = 0.00086344
eigenvalues EBANDS = -2900.32390499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.59066018 eV
energy without entropy = -406.59152363 energy(sigma->0) = -406.59094800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10277
total energy-change (2. order) : 0.9803453E+01 (-0.4164721E+01)
number of electron 674.0000009 magnetization 58.7844827
augmentation part 200.1782576 magnetization 43.8201798
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -2.031777 electrons x Angstroem
Tr[quadrupol] -14411.047856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.120769 eV
added-field ion interaction -78.408270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44771E+01 rms(broyden)= 0.44765E+01
rms(prec ) = 0.63463E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6913
1.8735 0.6746 0.3898 0.3898 0.1287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1275.12318681
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400789.80749955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.05855328
PAW double counting = 61256.94757020 -59629.63365826
entropy T*S EENTRO = -0.02388897
eigenvalues EBANDS = -2272.60567135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.78720759 eV
energy without entropy = -396.76331862 energy(sigma->0) = -396.77924460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10310
total energy-change (2. order) : 0.4442989E+01 (-0.2471285E+01)
number of electron 674.0000008 magnetization 56.9545944
augmentation part 199.4355530 magnetization 41.4557356
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.272288 electrons x Angstroem
Tr[quadrupol] -14424.158936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002169 eV
added-field ion interaction -11.320268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47557E+01 rms(broyden)= 0.47555E+01
rms(prec ) = 0.61386E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6817
2.1852 0.7560 0.4109 0.4109 0.1319 0.1956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.32978833
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -401030.11299582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71452319
PAW double counting = 61715.64931362 -60089.64593246
entropy T*S EENTRO = 0.00070982
eigenvalues EBANDS = -2096.43382534
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.34421839 eV
energy without entropy = -392.34492821 energy(sigma->0) = -392.34445500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9957
total energy-change (2. order) : 0.1578386E+02 (-0.7919189E+00)
number of electron 674.0000008 magnetization 56.0212133
augmentation part 200.4783823 magnetization 40.3161372
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.401227 electrons x Angstroem
Tr[quadrupol] -14415.937168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004710 eV
added-field ion interaction 17.877953 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29431E+01 rms(broyden)= 0.29422E+01
rms(prec ) = 0.37182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6387
2.0695 0.6546 0.6546 0.3591 0.3591 0.1304 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.52546858
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400837.33932230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.74194198
PAW double counting = 62497.60456858 -60881.20596271
entropy T*S EENTRO = 0.00574023
eigenvalues EBANDS = -2292.04699241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.56035780 eV
energy without entropy = -376.56609802 energy(sigma->0) = -376.56227121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10127
total energy-change (2. order) : 0.7106632E+00 (-0.2873609E+00)
number of electron 674.0000008 magnetization 55.3810807
augmentation part 200.8825223 magnetization 39.3319526
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.504682 electrons x Angstroem
Tr[quadrupol] -14411.804649
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007451 eV
added-field ion interaction 16.464618 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24435E+01 rms(broyden)= 0.24435E+01
rms(prec ) = 0.31866E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5961
2.0912 0.5818 0.4666 0.4666 0.4099 0.4099 0.1309 0.2117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.10939176
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400745.42377418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.73241766
PAW double counting = 62215.48278021 -60596.77452424
entropy T*S EENTRO = -0.00021513
eigenvalues EBANDS = -2383.12997089
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.84969455 eV
energy without entropy = -375.84947942 energy(sigma->0) = -375.84962284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10152
total energy-change (2. order) : 0.1193564E+01 (-0.1270940E+00)
number of electron 674.0000008 magnetization 54.0619645
augmentation part 200.9429818 magnetization 38.4172949
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.484439 electrons x Angstroem
Tr[quadrupol] -14408.986526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006866 eV
added-field ion interaction 12.913435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16468E+01 rms(broyden)= 0.16467E+01
rms(prec ) = 0.19928E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6144
2.1404 0.7094 0.7094 0.6486 0.3828 0.3828 0.1307 0.2254 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.55879510
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400693.85097074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.98116573
PAW double counting = 62237.95786640 -60619.44083208
entropy T*S EENTRO = -0.01234987
eigenvalues EBANDS = -2428.00400582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.65613102 eV
energy without entropy = -374.64378116 energy(sigma->0) = -374.65201440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10451
total energy-change (2. order) :-0.2376680E+01 (-0.1138626E+00)
number of electron 674.0000009 magnetization 52.1726774
augmentation part 201.0447421 magnetization 36.2358502
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.483512 electrons x Angstroem
Tr[quadrupol] -14404.642887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006839 eV
added-field ion interaction 11.446103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12059E+01 rms(broyden)= 0.12058E+01
rms(prec ) = 0.13216E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6204
2.1044 0.8503 0.8503 0.5584 0.5584 0.3652 0.3652 0.1307 0.2230 0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.09148902
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400610.27628964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.13337695
PAW double counting = 62337.91984180 -60720.44775588
entropy T*S EENTRO = -0.00733365
eigenvalues EBANDS = -2508.60034018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.03281132 eV
energy without entropy = -377.02547768 energy(sigma->0) = -377.03036677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10595
total energy-change (2. order) :-0.5563906E+01 (-0.1177182E+00)
number of electron 674.0000009 magnetization 49.6871839
augmentation part 200.9710273 magnetization 34.4610916
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.525600 electrons x Angstroem
Tr[quadrupol] -14403.296349
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008082 eV
added-field ion interaction 12.442453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14217E+01 rms(broyden)= 0.14216E+01
rms(prec ) = 0.17266E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6402
1.8961 1.0723 1.0723 0.6888 0.6888 0.3525 0.3525 0.3705 0.1307 0.2309
0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.08659645
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400595.55305771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.13297712
PAW double counting = 62263.50179225 -60644.50134068
entropy T*S EENTRO = -0.01666232
eigenvalues EBANDS = -2528.40122231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.59671694 eV
energy without entropy = -382.58005462 energy(sigma->0) = -382.59116283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.4101796E+01 (-0.1484357E+00)
number of electron 674.0000009 magnetization 47.2938074
augmentation part 200.6273282 magnetization 32.1085495
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.541790 electrons x Angstroem
Tr[quadrupol] -14404.163206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008587 eV
added-field ion interaction 12.825729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10322E+01 rms(broyden)= 0.10322E+01
rms(prec ) = 0.12247E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6631
1.7677 1.7677 0.9516 0.6911 0.6911 0.6026 0.3545 0.3545 0.1307 0.2430
0.2196 0.1835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.46936686
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400632.59894229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.59433448
PAW double counting = 62113.26456153 -60491.32155399
entropy T*S EENTRO = -0.00923143
eigenvalues EBANDS = -2496.25124802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.69851261 eV
energy without entropy = -386.68928118 energy(sigma->0) = -386.69543546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10765
total energy-change (2. order) :-0.3923542E+01 (-0.9725944E-01)
number of electron 674.0000009 magnetization 44.7811088
augmentation part 200.4470127 magnetization 30.2041948
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.604123 electrons x Angstroem
Tr[quadrupol] -14405.134753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010677 eV
added-field ion interaction 30.523624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75274E+00 rms(broyden)= 0.75272E+00
rms(prec ) = 0.85354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6700
1.9427 1.9427 0.9238 0.6747 0.6747 0.6791 0.3637 0.3637 0.3733 0.1307
0.2255 0.2336 0.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.16517190
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400649.61469085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.79112309
PAW double counting = 62098.74891286 -60475.99664797
entropy T*S EENTRO = -0.00782868
eigenvalues EBANDS = -2498.86229550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.62205489 eV
energy without entropy = -390.61422621 energy(sigma->0) = -390.61944533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10683
total energy-change (2. order) :-0.3548395E+01 (-0.6351301E-01)
number of electron 674.0000009 magnetization 40.9481753
augmentation part 200.4478718 magnetization 27.0682055
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.643617 electrons x Angstroem
Tr[quadrupol] -14405.087939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012119 eV
added-field ion interaction 38.280003 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69490E+00 rms(broyden)= 0.69489E+00
rms(prec ) = 0.80971E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7176
2.1535 2.1535 0.9146 0.9146 0.7150 0.7150 0.6705 0.3619 0.3619 0.3169
0.1307 0.2348 0.2202 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.92010928
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400642.46895152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.22723672
PAW double counting = 62136.69516104 -60514.37361957
entropy T*S EENTRO = -0.01238815
eigenvalues EBANDS = -2514.31219825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.17045019 eV
energy without entropy = -394.15806204 energy(sigma->0) = -394.16632081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11696
total energy-change (2. order) :-0.3982055E+01 (-0.1317100E+00)
number of electron 674.0000008 magnetization 37.2380573
augmentation part 200.4720397 magnetization 24.7022768
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.641284 electrons x Angstroem
Tr[quadrupol] -14405.081021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012031 eV
added-field ion interaction 40.054589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74428E+00 rms(broyden)= 0.74428E+00
rms(prec ) = 0.88521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7379
2.3168 2.3168 1.0823 1.0823 0.7116 0.7116 0.5985 0.4552 0.3591 0.3591
0.1307 0.3105 0.2312 0.2198 0.1822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.69478321
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400637.38946240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.58304193
PAW double counting = 62143.03550020 -60521.18007887
entropy T*S EENTRO = -0.01525710
eigenvalues EBANDS = -2522.03523284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.15250562 eV
energy without entropy = -398.13724851 energy(sigma->0) = -398.14741992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11914
total energy-change (2. order) :-0.3079282E+01 (-0.1272432E+00)
number of electron 674.0000008 magnetization 33.8813493
augmentation part 200.4208165 magnetization 22.7301012
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.589769 electrons x Angstroem
Tr[quadrupol] -14405.701672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010176 eV
added-field ion interaction 35.077291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69383E+00 rms(broyden)= 0.69382E+00
rms(prec ) = 0.82439E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7787
2.8071 2.3569 1.2711 1.2711 0.6880 0.6880 0.6331 0.6331 0.3598 0.3598
0.3520 0.1307 0.2731 0.2330 0.2195 0.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.71934064
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400650.76131177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.48871821
PAW double counting = 62098.28651576 -60476.32089507
entropy T*S EENTRO = -0.01740514
eigenvalues EBANDS = -2504.78095087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.23178799 eV
energy without entropy = -401.21438285 energy(sigma->0) = -401.22598628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11869
total energy-change (2. order) :-0.2891652E+01 (-0.9854410E-01)
number of electron 674.0000008 magnetization 28.9017168
augmentation part 200.2683862 magnetization 19.0982299
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.482952 electrons x Angstroem
Tr[quadrupol] -14406.770926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006824 eV
added-field ion interaction 24.401398 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67224E+00 rms(broyden)= 0.67224E+00
rms(prec ) = 0.79320E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8315
3.7907 2.3985 1.4005 1.4005 0.6891 0.6891 0.6765 0.6765 0.3602 0.3602
0.4234 0.1307 0.2928 0.1823 0.2356 0.2194 0.2087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.04679938
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400677.28718974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.38444427
PAW double counting = 62020.35776041 -60397.90120360
entropy T*S EENTRO = -0.01772247
eigenvalues EBANDS = -2468.86052812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.12343963 eV
energy without entropy = -404.10571715 energy(sigma->0) = -404.11753214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12632
total energy-change (2. order) :-0.3425281E+01 (-0.1550452E+00)
number of electron 674.0000008 magnetization 26.0612593
augmentation part 200.0783441 magnetization 18.3962889
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.269016 electrons x Angstroem
Tr[quadrupol] -14408.701835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002117 eV
added-field ion interaction 11.184241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63694E+00 rms(broyden)= 0.63693E+00
rms(prec ) = 0.76113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8351
4.2150 2.4817 1.4317 1.4317 0.6920 0.6920 0.6642 0.6642 0.5090 0.3604
0.3604 0.1307 0.2917 0.2917 0.2289 0.2206 0.1828 0.1835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.83434934
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400719.73040127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.78236262
PAW double counting = 61893.40274457 -60270.23558363
entropy T*S EENTRO = -0.02359011
eigenvalues EBANDS = -2414.73280238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.54872061 eV
energy without entropy = -407.52513050 energy(sigma->0) = -407.54085724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11518
total energy-change (2. order) :-0.1793733E+01 (-0.4663825E-01)
number of electron 674.0000008 magnetization 25.0229336
augmentation part 200.0007026 magnetization 18.7036166
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.113443 electrons x Angstroem
Tr[quadrupol] -14410.196493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000376 eV
added-field ion interaction 4.377864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63778E+00 rms(broyden)= 0.63778E+00
rms(prec ) = 0.76532E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7940
4.2024 2.4681 1.4287 1.4287 0.6920 0.6920 0.6674 0.6674 0.5116 0.3604
0.3604 0.1307 0.2960 0.2960 0.2300 0.2203 0.1825 0.1854 0.0659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.02971302
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400745.19596898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.33679429
PAW double counting = 61821.21757675 -60197.78765594
entropy T*S EENTRO = -0.02295501
eigenvalues EBANDS = -2383.07415826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.34245387 eV
energy without entropy = -409.31949886 energy(sigma->0) = -409.33480220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10631
total energy-change (2. order) :-0.4161960E+00 (-0.7562823E-02)
number of electron 674.0000008 magnetization 24.6225974
augmentation part 199.9842616 magnetization 18.7863127
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.052202 electrons x Angstroem
Tr[quadrupol] -14410.850066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000080 eV
added-field ion interaction 1.858773 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62288E+00 rms(broyden)= 0.62288E+00
rms(prec ) = 0.74575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7924
4.1931 2.4330 1.4203 1.4203 0.5938 0.6938 0.6938 0.6784 0.6784 0.5494
0.3604 0.3604 0.1307 0.3086 0.3086 0.2248 0.2248 0.2132 0.1823 0.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.51091879
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400755.06665938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.99870110
PAW double counting = 61795.62163340 -60172.12675194
entropy T*S EENTRO = -0.02241037
eigenvalues EBANDS = -2370.82828172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.75864987 eV
energy without entropy = -409.73623950 energy(sigma->0) = -409.75117975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10769
total energy-change (2. order) :-0.1413286E+00 (-0.1952889E-02)
number of electron 674.0000008 magnetization 24.9604603
augmentation part 199.9770865 magnetization 19.3264348
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.057391 electrons x Angstroem
Tr[quadrupol] -14411.318031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000096 eV
added-field ion interaction 4.440819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60223E+00 rms(broyden)= 0.60223E+00
rms(prec ) = 0.71057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7981
4.2179 2.4178 1.1477 1.4179 1.4179 0.6960 0.6960 0.6681 0.6681 0.5544
0.3605 0.3605 0.3193 0.3193 0.1307 0.2769 0.2769 0.2291 0.2204 0.1825
0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.09294813
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400758.91788142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.85767230
PAW double counting = 61786.82535063 -60163.31438228
entropy T*S EENTRO = -0.02292625
eigenvalues EBANDS = -2369.57495983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.89997846 eV
energy without entropy = -409.87705221 energy(sigma->0) = -409.89233638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10123
total energy-change (2. order) : 0.2253398E-01 (-0.4322975E-03)
number of electron 674.0000008 magnetization 26.2308483
augmentation part 199.9801688 magnetization 20.4141225
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.063074 electrons x Angstroem
Tr[quadrupol] -14411.060846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000116 eV
added-field ion interaction 3.563221 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59659E+00 rms(broyden)= 0.59659E+00
rms(prec ) = 0.70313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8458
4.2802 2.3231 2.4048 1.4076 1.4076 0.7057 0.7057 0.6443 0.6443 0.5980
0.5980 0.3602 0.3602 0.4335 0.1307 0.2843 0.2843 0.2286 0.2193 0.2232
0.1822 0.1822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.21533021
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400756.96786026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.86670253
PAW double counting = 61793.67496580 -60170.17364883
entropy T*S EENTRO = -0.02357536
eigenvalues EBANDS = -2370.62355884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.87744448 eV
energy without entropy = -409.85386912 energy(sigma->0) = -409.86958603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12046
total energy-change (2. order) : 0.2951647E+00 (-0.3040287E-02)
number of electron 674.0000008 magnetization 30.6258224
augmentation part 199.9844425 magnetization 24.0727891
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.126320 electrons x Angstroem
Tr[quadrupol] -14410.743735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000467 eV
added-field ion interaction 5.628609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51222E+00 rms(broyden)= 0.51222E+00
rms(prec ) = 0.56782E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9720
5.1333 4.5235 2.3783 1.3770 1.3770 0.7049 0.7049 0.7850 0.7850 0.7171
0.7171 0.3603 0.3603 0.4203 0.1307 0.3324 0.3024 0.2501 0.2322 0.2200
0.1824 0.1852 0.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.28036717
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400753.85705229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.09830013
PAW double counting = 61811.26305913 -60187.75050579
entropy T*S EENTRO = -0.02734299
eigenvalues EBANDS = -2375.74330540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.58227979 eV
energy without entropy = -409.55493680 energy(sigma->0) = -409.57316546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15621
total energy-change (2. order) : 0.4059400E+00 (-0.2425439E-01)
number of electron 674.0000008 magnetization 33.2751584
augmentation part 200.0017256 magnetization 24.4468547
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.305822 electrons x Angstroem
Tr[quadrupol] -14409.552731
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002736 eV
added-field ion interaction 11.801959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43808E+00 rms(broyden)= 0.43806E+00
rms(prec ) = 0.44682E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0410
7.2123 4.6048 2.4148 1.3813 1.3813 0.7028 0.7028 0.7872 0.7872 0.7163
0.7163 0.3604 0.3604 0.4261 0.3859 0.3859 0.1307 0.2943 0.2462 0.2313
0.2200 0.1824 0.1824 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.45144876
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400742.51507006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.68551716
PAW double counting = 61845.50056577 -60221.82646856
entropy T*S EENTRO = -0.00984837
eigenvalues EBANDS = -2393.61668471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.17633976 eV
energy without entropy = -409.16649139 energy(sigma->0) = -409.17305697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13543
total energy-change (2. order) :-0.1983570E+00 (-0.6021368E-02)
number of electron 674.0000008 magnetization 22.8241754
augmentation part 199.9952934 magnetization 13.1980143
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.365135 electrons x Angstroem
Tr[quadrupol] -14408.486247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003900 eV
added-field ion interaction 13.001477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49568E+00 rms(broyden)= 0.49567E+00
rms(prec ) = 0.50170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9478
5.9566 2.2853 2.2853 2.2495 1.4085 1.4085 0.7035 0.7035 0.7989 0.7989
0.7322 0.7322 0.5179 0.3603 0.3603 0.3802 0.3529 0.1307 0.2956 0.2459
0.2314 0.2200 0.1826 0.1826 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.64980250
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400729.58889004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.67295935
PAW double counting = 61869.30881125 -60245.58462556
entropy T*S EENTRO = -0.00943102
eigenvalues EBANDS = -2407.97752348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.37469672 eV
energy without entropy = -409.36526571 energy(sigma->0) = -409.37155305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16692
total energy-change (2. order) :-0.2387794E+01 (-0.8773203E-01)
number of electron 674.0000008 magnetization 14.9937253
augmentation part 199.9159027 magnetization 10.0237278
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.007918 electrons x Angstroem
Tr[quadrupol] -14412.871375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.187451 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58145E+00 rms(broyden)= 0.58142E+00
rms(prec ) = 0.59487E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0248
6.9475 3.0745 3.0745 2.2651 1.4297 1.4297 0.7025 0.7025 0.8237 0.8237
0.7443 0.7443 0.3603 0.3603 0.4753 0.4274 0.3705 0.1307 0.2960 0.2473
0.2316 0.2201 0.2267 0.1827 0.1827 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.83967498
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400789.92980761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.18175154
PAW double counting = 61758.19551668 -60134.49739845
entropy T*S EENTRO = -0.02323515
eigenvalues EBANDS = -2334.68319311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.76249086 eV
energy without entropy = -411.73925571 energy(sigma->0) = -411.75474581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16208
total energy-change (2. order) :-0.1183952E+01 (-0.4169939E-01)
number of electron 674.0000008 magnetization 5.6558453
augmentation part 199.8386777 magnetization 3.4233839
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.234305 electrons x Angstroem
Tr[quadrupol] -14416.681978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001606 eV
added-field ion interaction -4.847595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51386E+00 rms(broyden)= 0.51384E+00
rms(prec ) = 0.53535E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0844
8.6304 3.3715 3.3715 2.3025 1.4545 1.4545 0.7016 0.7016 0.8079 0.8079
0.7256 0.7256 0.4596 0.4596 0.3604 0.3604 0.3809 0.1307 0.2924 0.2743
0.2743 0.2425 0.2313 0.2200 0.1826 0.1826 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.80302421
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400843.03469655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.20523830
PAW double counting = 61661.79995896 -60037.80938471
entropy T*S EENTRO = 0.01509848
eigenvalues EBANDS = -2277.07988225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.94644330 eV
energy without entropy = -412.96154178 energy(sigma->0) = -412.95147613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16552
total energy-change (2. order) :-0.1564892E+01 (-0.4491791E-01)
number of electron 674.0000008 magnetization 5.6525461
augmentation part 199.6254546 magnetization 4.6872579
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.521241 electrons x Angstroem
Tr[quadrupol] -14421.355673
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007948 eV
added-field ion interaction -10.784085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64593E+00 rms(broyden)= 0.64560E+00
rms(prec ) = 0.75785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0972
9.9735 3.1560 3.1560 2.3015 1.4836 1.4836 0.8747 0.7006 0.7006 0.7014
0.7014 0.6726 0.6726 0.4467 0.4467 0.3602 0.3602 0.3439 0.3439 0.1307
0.2913 0.2461 0.2314 0.2200 0.1713 0.1830 0.1834 0.1838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.86019233
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400907.15459768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.10044175
PAW double counting = 61547.23608145 -59922.83140800
entropy T*S EENTRO = 0.00666447
eigenvalues EBANDS = -2207.88291004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.51133547 eV
energy without entropy = -414.51799994 energy(sigma->0) = -414.51355696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14946
total energy-change (2. order) :-0.6590934E-01 (-0.1260779E-01)
number of electron 674.0000008 magnetization 5.2411363
augmentation part 199.8749794 magnetization 4.5748551
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.520169 electrons x Angstroem
Tr[quadrupol] -14420.551683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007916 eV
added-field ion interaction -10.761898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50401E+00 rms(broyden)= 0.50383E+00
rms(prec ) = 0.59284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1707
12.4029 3.1326 3.1326 2.1084 1.5525 1.5525 0.8824 0.8824 0.7036 0.7036
0.8092 0.7392 0.7392 0.4977 0.4977 0.3603 0.3603 0.4155 0.3682 0.1307
0.2977 0.2714 0.2473 0.2315 0.2200 0.1827 0.1827 0.1733 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.88241129
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400882.10674506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.00032647
PAW double counting = 61542.39351266 -59918.19182201
entropy T*S EENTRO = 0.00722035
eigenvalues EBANDS = -2232.71634877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.57724481 eV
energy without entropy = -414.58446516 energy(sigma->0) = -414.57965159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14855
total energy-change (2. order) :-0.4874493E+00 (-0.1133468E-01)
number of electron 674.0000008 magnetization 1.5901627
augmentation part 199.8983780 magnetization 0.9907081
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.616283 electrons x Angstroem
Tr[quadrupol] -14420.536508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011111 eV
added-field ion interaction -12.750422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33991E+00 rms(broyden)= 0.33989E+00
rms(prec ) = 0.36457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2288
14.4594 3.2180 3.2180 1.9237 1.6084 1.6084 0.9518 0.9518 0.9050 0.9050
0.7037 0.7037 0.6183 0.6183 0.4729 0.4729 0.3603 0.3603 0.3803 0.1307
0.3260 0.2995 0.2582 0.2478 0.2315 0.2200 0.1827 0.1827 0.1730 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.89069205
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400874.34610085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.33832210
PAW double counting = 61628.07405752 -60004.90509912
entropy T*S EENTRO = 0.00613085
eigenvalues EBANDS = -2237.27689691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.06469409 eV
energy without entropy = -415.07082494 energy(sigma->0) = -415.06673770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14342
total energy-change (2. order) :-0.4602278E+00 (-0.9094367E-02)
number of electron 674.0000008 magnetization 1.4575417
augmentation part 199.7787089 magnetization 1.4955827
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.709268 electrons x Angstroem
Tr[quadrupol] -14422.345175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014717 eV
added-field ion interaction -14.674214 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39235E+00 rms(broyden)= 0.39215E+00
rms(prec ) = 0.45343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2615
15.8440 3.2816 3.2816 1.8163 1.6863 1.6863 1.1250 1.1250 0.8832 0.8832
0.7034 0.7034 0.6002 0.6002 0.5385 0.5385 0.3603 0.3603 0.3901 0.1307
0.3409 0.3040 0.2737 0.2200 0.2315 0.2456 0.2456 0.1827 0.1827 0.1716
0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.96329410
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400891.31470399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.80592666
PAW double counting = 61668.16894443 -60045.67942775
entropy T*S EENTRO = 0.00619100
eigenvalues EBANDS = -2217.62934662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.52492190 eV
energy without entropy = -415.53111291 energy(sigma->0) = -415.52698557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12861
total energy-change (2. order) :-0.4094435E+00 (-0.4575089E-02)
number of electron 674.0000008 magnetization -0.3879907
augmentation part 200.0154683 magnetization -0.1984231
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.621722 electrons x Angstroem
Tr[quadrupol] -14421.455822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011308 eV
added-field ion interaction -12.862951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36088E+00 rms(broyden)= 0.36063E+00
rms(prec ) = 0.45729E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3667
19.6794 3.0554 3.0554 2.0030 2.0030 1.5591 1.2944 1.2944 0.8780 0.8780
0.7025 0.7025 0.6777 0.6777 0.6380 0.3603 0.3603 0.4461 0.4461 0.3700
0.1307 0.3150 0.2997 0.2789 0.2476 0.2311 0.2198 0.2238 0.1827 0.1827
0.1717 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.77796649
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400859.41618783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.28050098
PAW double counting = 61676.12005603 -60053.89507374
entropy T*S EENTRO = 0.00719720
eigenvalues EBANDS = -2250.96302479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.93436540 eV
energy without entropy = -415.94156260 energy(sigma->0) = -415.93676447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12595
total energy-change (2. order) :-0.5503062E-01 (-0.3339981E-02)
number of electron 674.0000008 magnetization -1.6030822
augmentation part 200.0598661 magnetization -1.0483389
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.650528 electrons x Angstroem
Tr[quadrupol] -14420.837752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012380 eV
added-field ion interaction -34.809186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36633E+00 rms(broyden)= 0.36632E+00
rms(prec ) = 0.45641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3930
21.4186 2.9477 2.9477 2.1574 2.1574 1.5310 1.3482 1.3482 0.8887 0.8887
0.7024 0.7024 0.7255 0.7255 0.6360 0.3603 0.3603 0.4305 0.4305 0.1307
0.3599 0.3286 0.3286 0.2962 0.2200 0.2318 0.2422 0.2422 0.1827 0.1827
0.1760 0.1709 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.83065864
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400848.76515556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.07312479
PAW double counting = 61678.52070899 -60056.58745282
entropy T*S EENTRO = 0.00757229
eigenvalues EBANDS = -2239.22305262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98939603 eV
energy without entropy = -415.99696832 energy(sigma->0) = -415.99192012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11604
total energy-change (2. order) :-0.4296997E-01 (-0.1790638E-02)
number of electron 674.0000008 magnetization -0.8623115
augmentation part 200.0678086 magnetization -0.1639852
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.692852 electrons x Angstroem
Tr[quadrupol] -14421.383902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014044 eV
added-field ion interaction -26.737858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30267E+00 rms(broyden)= 0.30267E+00
rms(prec ) = 0.36280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3653
21.2388 2.9939 2.9939 2.1802 2.1802 1.5917 1.3851 1.3851 0.8799 0.8799
0.7027 0.7027 0.7521 0.7521 0.6449 0.3603 0.3603 0.4088 0.4088 0.4002
0.4002 0.1307 0.3248 0.3000 0.2200 0.2315 0.2481 0.2437 0.2437 0.1827
0.1827 0.1714 0.1714 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.90032368
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400842.91570246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.85463114
PAW double counting = 61687.06062562 -60065.35045868
entropy T*S EENTRO = 0.01084216
eigenvalues EBANDS = -2252.74682772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03236600 eV
energy without entropy = -416.04320816 energy(sigma->0) = -416.03598005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10489
total energy-change (2. order) :-0.3836188E+00 (-0.5830106E-03)
number of electron 674.0000008 magnetization -0.3492509
augmentation part 200.0713602 magnetization 0.2177742
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.667589 electrons x Angstroem
Tr[quadrupol] -14420.968659
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013038 eV
added-field ion interaction -19.787409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23245E+00 rms(broyden)= 0.23245E+00
rms(prec ) = 0.27517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3598
21.4394 3.0072 3.0072 2.2495 2.2495 1.6218 1.3844 1.3844 0.8891 0.8891
0.7035 0.7035 0.7870 0.7870 0.6078 0.5091 0.5091 0.4550 0.4550 0.3603
0.3603 0.3816 0.1307 0.3122 0.3122 0.2898 0.2200 0.2443 0.2319 0.2379
0.1827 0.1827 0.1721 0.1702 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.85177816
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400830.03138571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.38015430
PAW double counting = 61699.82127633 -60078.18368211
entropy T*S EENTRO = 0.00834002
eigenvalues EBANDS = -2272.41666601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41598476 eV
energy without entropy = -416.42432479 energy(sigma->0) = -416.41876477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10692
total energy-change (2. order) :-0.2195745E+00 (-0.5609256E-03)
number of electron 674.0000008 magnetization -0.2176344
augmentation part 200.0762107 magnetization 0.2346890
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.633670 electrons x Angstroem
Tr[quadrupol] -14420.404014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011747 eV
added-field ion interaction -16.891410 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20095E+00 rms(broyden)= 0.20094E+00
rms(prec ) = 0.24109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3651
21.9151 3.0101 3.0101 2.3742 2.3742 1.6496 1.2633 1.2633 1.0745 1.0745
0.8437 0.8437 0.7033 0.7033 0.6324 0.6324 0.5512 0.4814 0.4814 0.3603
0.3603 0.3850 0.1307 0.3391 0.2993 0.2993 0.2797 0.2200 0.2317 0.2422
0.2422 0.1827 0.1827 0.1720 0.1701 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.74906824
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400814.69697101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.07720437
PAW double counting = 61703.75720175 -60082.11241923
entropy T*S EENTRO = 0.00668018
eigenvalues EBANDS = -2290.57052382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63555926 eV
energy without entropy = -416.64223945 energy(sigma->0) = -416.63778599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11259
total energy-change (2. order) :-0.6643528E-01 (-0.7728139E-03)
number of electron 674.0000008 magnetization 0.4159411
augmentation part 200.0982770 magnetization 0.8044126
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.596832 electrons x Angstroem
Tr[quadrupol] -14419.028062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010421 eV
added-field ion interaction -30.155220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17419E+00 rms(broyden)= 0.17419E+00
rms(prec ) = 0.20964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3563
21.7408 3.0673 3.0673 2.4375 2.4375 1.9337 1.3391 1.3391 1.1050 1.1050
0.8625 0.8625 0.7028 0.7028 0.6688 0.6688 0.5649 0.4641 0.4641 0.3603
0.3603 0.4534 0.3815 0.1307 0.3059 0.3059 0.2825 0.2605 0.2473 0.2200
0.2319 0.2358 0.1827 0.1827 0.1719 0.1701 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.48658488
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400792.81175142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88620766
PAW double counting = 61701.84490968 -60080.19126071
entropy T*S EENTRO = 0.00525167
eigenvalues EBANDS = -2299.07613655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70199455 eV
energy without entropy = -416.70724621 energy(sigma->0) = -416.70374510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11373
total energy-change (2. order) :-0.6739277E-01 (-0.8257595E-03)
number of electron 674.0000008 magnetization 1.2880912
augmentation part 200.1184762 magnetization 1.4993068
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.543543 electrons x Angstroem
Tr[quadrupol] -14418.343010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008643 eV
added-field ion interaction -20.975869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12815E+00 rms(broyden)= 0.12815E+00
rms(prec ) = 0.15329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3448
21.4744 3.0976 3.0976 2.5542 2.5542 2.1676 1.4019 1.4019 1.0941 1.0941
0.8927 0.8927 0.7028 0.7028 0.6973 0.6973 0.5456 0.5456 0.4735 0.4735
0.3603 0.3603 0.3793 0.1307 0.3479 0.3100 0.3100 0.2908 0.2465 0.2465
0.2200 0.2328 0.2328 0.1827 0.1827 0.1719 0.1701 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.66771290
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400768.52484984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70867205
PAW double counting = 61705.10638111 -60083.45095943
entropy T*S EENTRO = 0.00341084
eigenvalues EBANDS = -2332.43395521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76938732 eV
energy without entropy = -416.77279816 energy(sigma->0) = -416.77052427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12083
total energy-change (2. order) :-0.1639969E+00 (-0.1243998E-02)
number of electron 674.0000008 magnetization 1.7585767
augmentation part 200.1392275 magnetization 1.7134558
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.459127 electrons x Angstroem
Tr[quadrupol] -14416.562741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006167 eV
added-field ion interaction -24.567453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97442E-01 rms(broyden)= 0.97438E-01
rms(prec ) = 0.11426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3328
21.3525 3.0993 3.0993 2.7016 2.7016 2.2972 1.4316 1.4316 1.1003 1.1003
0.9270 0.9270 0.7029 0.7029 0.7291 0.7291 0.5845 0.5845 0.4763 0.4763
0.3603 0.3603 0.3857 0.3857 0.1307 0.3130 0.3130 0.2929 0.2571 0.2446
0.2352 0.2328 0.2202 0.2210 0.1827 0.1827 0.1719 0.1701 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.07860554
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400736.03946759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42824535
PAW double counting = 61712.43082798 -60090.77182964
entropy T*S EENTRO = 0.00180571
eigenvalues EBANDS = -2361.21577183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93338423 eV
energy without entropy = -416.93518994 energy(sigma->0) = -416.93398613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11772
total energy-change (2. order) :-0.1275772E+00 (-0.9573634E-03)
number of electron 674.0000008 magnetization 1.5197590
augmentation part 200.1569309 magnetization 1.3088249
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.385546 electrons x Angstroem
Tr[quadrupol] -14415.364925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004349 eV
added-field ion interaction -20.630210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84222E-01 rms(broyden)= 0.84219E-01
rms(prec ) = 0.95476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3309
21.4758 3.0957 3.0957 2.8632 2.8632 2.3380 1.4007 1.4007 1.2448 1.2448
0.9319 0.9319 0.7029 0.7029 0.7774 0.7774 0.6285 0.6285 0.4764 0.4764
0.3603 0.3603 0.4463 0.3754 0.3754 0.1307 0.3058 0.3058 0.2870 0.2488
0.2488 0.2200 0.2318 0.2355 0.1827 0.1827 0.1656 0.1701 0.1719 0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.01766723
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400707.62099134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20752811
PAW double counting = 61720.46749610 -60098.82856545
entropy T*S EENTRO = 0.00254915
eigenvalues EBANDS = -2393.46084544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06096138 eV
energy without entropy = -417.06351053 energy(sigma->0) = -417.06181110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11722
total energy-change (2. order) :-0.1331980E+00 (-0.9339644E-03)
number of electron 674.0000008 magnetization 0.8485393
augmentation part 200.1809543 magnetization 0.6201278
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.318008 electrons x Angstroem
Tr[quadrupol] -14414.410600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002959 eV
added-field ion interaction -14.169875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62323E-01 rms(broyden)= 0.62320E-01
rms(prec ) = 0.70255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3555
21.8624 4.4031 3.1109 3.1109 2.2359 2.2359 1.5912 1.5912 1.2812 1.2812
0.8694 0.8694 0.8750 0.8750 0.7029 0.7029 0.6860 0.6860 0.5360 0.4729
0.4729 0.3603 0.3603 0.4522 0.3829 0.1307 0.3142 0.3142 0.3039 0.2870
0.2200 0.2464 0.2464 0.2320 0.2348 0.1827 0.1827 0.1719 0.1702 0.1658
0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.47939159
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400679.72338878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98034966
PAW double counting = 61731.66405952 -60110.12433100
entropy T*S EENTRO = 0.00181583
eigenvalues EBANDS = -2427.62625650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19415942 eV
energy without entropy = -417.19597525 energy(sigma->0) = -417.19476470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11333
total energy-change (2. order) :-0.1053548E+00 (-0.6951058E-03)
number of electron 674.0000008 magnetization 0.7639568
augmentation part 200.2015149 magnetization 0.6469255
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.275390 electrons x Angstroem
Tr[quadrupol] -14413.812731
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002219 eV
added-field ion interaction -8.162587 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50935E-01 rms(broyden)= 0.50933E-01
rms(prec ) = 0.57035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3608
21.9230 5.3638 3.1142 3.1142 2.2182 2.2182 1.5589 1.5589 1.2963 1.2963
1.1241 0.8739 0.8739 0.7029 0.7029 0.7595 0.7158 0.7158 0.5254 0.5254
0.4729 0.4729 0.3603 0.3603 0.3708 0.3708 0.1307 0.3148 0.3148 0.3023
0.2822 0.2200 0.2462 0.2462 0.2319 0.2350 0.1827 0.1827 0.1719 0.1701
0.1659 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.48741931
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400659.11933264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81004356
PAW double counting = 61738.44098149 -60117.00007944
entropy T*S EENTRO = 0.00140707
eigenvalues EBANDS = -2454.07415381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29951420 eV
energy without entropy = -417.30092126 energy(sigma->0) = -417.29998322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11058
total energy-change (2. order) :-0.5584290E-01 (-0.4196202E-03)
number of electron 674.0000008 magnetization 0.7551530
augmentation part 200.2145581 magnetization 0.6431557
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.237157 electrons x Angstroem
Tr[quadrupol] -14413.070572
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001645 eV
added-field ion interaction -5.614177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44426E-01 rms(broyden)= 0.44425E-01
rms(prec ) = 0.47410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3812
21.8982 6.5371 3.1130 3.1130 2.2091 2.2091 1.6355 1.6355 1.3635 1.3635
1.2608 0.9052 0.9052 0.7029 0.7029 0.7707 0.7707 0.6341 0.6341 0.6415
0.4738 0.4738 0.3603 0.3603 0.4462 0.3823 0.3547 0.1307 0.3092 0.3092
0.2875 0.2794 0.2200 0.2457 0.2457 0.2319 0.2350 0.1827 0.1827 0.1719
0.1701 0.1658 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.03640263
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400640.97071995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70956587
PAW double counting = 61745.51140561 -60124.12975422
entropy T*S EENTRO = 0.00110227
eigenvalues EBANDS = -2474.66755956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35535710 eV
energy without entropy = -417.35645937 energy(sigma->0) = -417.35572452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11254
total energy-change (2. order) :-0.5600373E-01 (-0.3487048E-03)
number of electron 674.0000008 magnetization 0.6690524
augmentation part 200.2183736 magnetization 0.5494117
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.204088 electrons x Angstroem
Tr[quadrupol] -14412.328802
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001219 eV
added-field ion interaction -4.831353 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43726E-01 rms(broyden)= 0.43725E-01
rms(prec ) = 0.46078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3999
21.8743 7.8080 3.1104 3.1104 2.1687 2.1391 1.7845 1.7845 1.4105 1.4105
1.3258 0.9142 0.9142 0.8523 0.8523 0.7029 0.7029 0.6731 0.6731 0.6141
0.4725 0.4725 0.4791 0.3603 0.3603 0.3907 0.3907 0.1307 0.3246 0.3089
0.3089 0.2883 0.2672 0.2200 0.2457 0.2457 0.2319 0.2350 0.1827 0.1827
0.1719 0.1701 0.1658 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.81965365
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400626.33786293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63456318
PAW double counting = 61753.12182380 -60131.77873802
entropy T*S EENTRO = 0.00094632
eigenvalues EBANDS = -2490.02594709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41136083 eV
energy without entropy = -417.41230715 energy(sigma->0) = -417.41167627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11757
total energy-change (2. order) :-0.8110433E-01 (-0.4521223E-03)
number of electron 674.0000008 magnetization -0.2890870
augmentation part 200.2185342 magnetization -0.3961594
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.174840 electrons x Angstroem
Tr[quadrupol] -14411.559387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000894 eV
added-field ion interaction -4.138969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43818E-01 rms(broyden)= 0.43817E-01
rms(prec ) = 0.46620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3850
22.7854 4.7014 3.0940 3.0940 2.4377 2.4377 1.3498 1.3498 1.4034 0.8478
0.8478 0.9538 0.9538 0.7254 0.7254 0.6479 0.4783 0.4783 0.5108 0.5108
0.3856 0.3856 0.3660 0.3660 0.1347 0.3077 0.3077 0.2975 0.2727 0.2587
0.2436 0.2436 0.2337 0.2245 0.1848 0.1814 0.1720 0.1698 0.1652 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.51236225
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400612.11975031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55158473
PAW double counting = 61761.23920233 -60139.94081616
entropy T*S EENTRO = 0.00081623
eigenvalues EBANDS = -2504.89006448
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49246516 eV
energy without entropy = -417.49328138 energy(sigma->0) = -417.49273723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12877
total energy-change (2. order) :-0.1470253E-01 (-0.8488769E-03)
number of electron 674.0000008 magnetization 0.1070661
augmentation part 200.2041764 magnetization 0.2330491
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.241877 electrons x Angstroem
Tr[quadrupol] -14412.410734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001712 eV
added-field ion interaction -6.447583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39639E-01 rms(broyden)= 0.39636E-01
rms(prec ) = 0.46595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4031
22.2561 6.7170 3.0752 3.0752 2.7785 1.8278 1.4761 1.4761 1.5546 1.0145
1.0145 0.8473 0.8473 0.7580 0.7580 0.6494 0.4768 0.4768 0.5176 0.5176
0.3966 0.3966 0.3708 0.3708 0.3406 0.1429 0.3029 0.3029 0.1851 0.1813
0.1721 0.1697 0.1647 0.1657 0.2908 0.2641 0.2245 0.2329 0.2439 0.2439
0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.20293040
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400633.01900135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62381637
PAW double counting = 61745.59928487 -60124.23799966
entropy T*S EENTRO = 0.00156041
eigenvalues EBANDS = -2481.83195897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.50716769 eV
energy without entropy = -417.50872809 energy(sigma->0) = -417.50768782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11530
total energy-change (2. order) :-0.5395731E-01 (-0.3921229E-03)
number of electron 674.0000008 magnetization 0.1759536
augmentation part 200.1999174 magnetization 0.1891116
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.208509 electrons x Angstroem
Tr[quadrupol] -14411.628653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001272 eV
added-field ion interaction -6.180234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24432E-01 rms(broyden)= 0.24431E-01
rms(prec ) = 0.33177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4189
22.0077 8.0324 3.0907 3.0907 2.8695 1.8557 1.5610 1.5610 1.3045 1.3045
1.1022 0.8502 0.8502 0.7823 0.7823 0.6547 0.5590 0.5590 0.4714 0.4714
0.4235 0.4235 0.4018 0.3734 0.3475 0.3140 0.3140 0.1613 0.1613 0.1859
0.1807 0.1656 0.1696 0.1719 0.3017 0.2787 0.2704 0.2245 0.2328 0.2430
0.2430 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.47071961
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400620.17013965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57376341
PAW double counting = 61748.72294843 -60127.32664785
entropy T*S EENTRO = 0.00134838
eigenvalues EBANDS = -2494.98731758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56112499 eV
energy without entropy = -417.56247337 energy(sigma->0) = -417.56157445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10830
total energy-change (2. order) :-0.3570446E-01 (-0.1088396E-03)
number of electron 674.0000008 magnetization 0.0381681
augmentation part 200.1967690 magnetization 0.0240320
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.202613 electrons x Angstroem
Tr[quadrupol] -14411.328292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001201 eV
added-field ion interaction -6.609984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16198E-01 rms(broyden)= 0.16197E-01
rms(prec ) = 0.20255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4335
22.1559 9.0148 3.0621 3.0621 2.9020 1.7932 1.7394 1.7394 1.4178 1.4178
1.0209 0.8482 0.8482 0.8215 0.8215 0.6513 0.5726 0.5726 0.4734 0.4734
0.4341 0.4341 0.4067 0.4067 0.3648 0.1705 0.1705 0.1657 0.1681 0.1718
0.1790 0.1869 0.3198 0.3198 0.2998 0.2998 0.2883 0.2590 0.2249 0.2314
0.2418 0.2418 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.04104011
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400616.06721720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54528892
PAW double counting = 61750.08927868 -60128.67838704
entropy T*S EENTRO = 0.00121972
eigenvalues EBANDS = -2498.68225291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59682945 eV
energy without entropy = -417.59804916 energy(sigma->0) = -417.59723602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10845
total energy-change (2. order) :-0.4426761E-01 (-0.7355534E-04)
number of electron 674.0000008 magnetization -0.1023078
augmentation part 200.1972323 magnetization -0.0969562
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.200040 electrons x Angstroem
Tr[quadrupol] -14410.758802
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001171 eV
added-field ion interaction -13.688158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94982E-02 rms(broyden)= 0.94974E-02
rms(prec ) = 0.10037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4493
22.3539 9.9779 3.0590 3.0590 2.8679 1.9610 1.9610 1.6230 1.4206 1.4206
0.8453 0.8453 0.9033 0.9033 0.9945 0.6566 0.6566 0.6274 0.4962 0.4962
0.4552 0.4552 0.4294 0.4097 0.3639 0.3426 0.3426 0.1667 0.1667 0.1657
0.1687 0.1722 0.1800 0.1863 0.3101 0.3101 0.2983 0.2729 0.2612 0.2248
0.2312 0.2455 0.2417 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.96289680
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400613.08298884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50398074
PAW double counting = 61750.25179993 -60128.83867244
entropy T*S EENTRO = 0.00113203
eigenvalues EBANDS = -2494.59344553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64109706 eV
energy without entropy = -417.64222908 energy(sigma->0) = -417.64147440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10795
total energy-change (2. order) :-0.4105599E-01 (-0.3956788E-04)
number of electron 674.0000008 magnetization -0.0796142
augmentation part 200.1992471 magnetization -0.0500533
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.207914 electrons x Angstroem
Tr[quadrupol] -14410.485106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001265 eV
added-field ion interaction -17.949003 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13152E-01 rms(broyden)= 0.13152E-01
rms(prec ) = 0.15406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4235
21.4480 8.4185 2.7747 2.7747 2.3431 2.1937 1.7687 1.1938 1.1938 0.9000
0.9000 0.8898 0.8898 0.6444 0.6444 0.6766 0.6766 0.5292 0.5292 0.4523
0.4523 0.0852 0.3889 0.3636 0.3352 0.3193 0.1648 0.1716 0.1696 0.1657
0.1829 0.2084 0.2962 0.2962 0.2741 0.2661 0.2300 0.2446 0.2446 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.70195763
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400611.40033631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45904311
PAW double counting = 61749.42596278 -60128.01453992
entropy T*S EENTRO = 0.00112392
eigenvalues EBANDS = -2492.00956451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68215305 eV
energy without entropy = -417.68327696 energy(sigma->0) = -417.68252769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10306
total energy-change (2. order) :-0.1839378E-01 (-0.1263714E-04)
number of electron 674.0000008 magnetization -0.0001413
augmentation part 200.1990348 magnetization 0.0234554
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.213366 electrons x Angstroem
Tr[quadrupol] -14410.369968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001332 eV
added-field ion interaction -20.329436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12012E-01 rms(broyden)= 0.12012E-01
rms(prec ) = 0.16123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4148
21.2120 8.6944 2.8205 2.8205 2.3067 2.3067 1.7683 1.1706 1.1706 1.0332
1.0332 0.8347 0.8347 0.8014 0.7156 0.7156 0.6404 0.6404 0.5630 0.4477
0.4477 0.0881 0.4081 0.3695 0.3547 0.3497 0.1716 0.1697 0.1648 0.1657
0.1829 0.2084 0.3075 0.2951 0.2951 0.2742 0.2658 0.2295 0.2438 0.2438
0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.32145748
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400611.27806229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44102037
PAW double counting = 61748.25878087 -60126.83646701
entropy T*S EENTRO = 0.00110895
eigenvalues EBANDS = -2489.76258545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70054683 eV
energy without entropy = -417.70165578 energy(sigma->0) = -417.70091648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10708
total energy-change (2. order) :-0.1701257E-01 (-0.1465817E-04)
number of electron 674.0000008 magnetization -0.0510517
augmentation part 200.1982751 magnetization -0.0454577
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.208656 electrons x Angstroem
Tr[quadrupol] -14410.658080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001274 eV
added-field ion interaction -13.655225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51700E-02 rms(broyden)= 0.51694E-02
rms(prec ) = 0.61462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4350
21.1859 9.7712 2.7854 2.7854 2.4274 2.2799 1.9582 1.2375 1.2375 1.1840
1.1840 0.7974 0.7974 0.7726 0.7726 0.7440 0.6986 0.6986 0.5466 0.5466
0.4493 0.4493 0.0669 0.3944 0.3664 0.3595 0.3247 0.1649 0.1658 0.1720
0.1694 0.1829 0.2072 0.3058 0.2977 0.2825 0.2730 0.2658 0.2289 0.2442
0.2442 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.99572669
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400610.67813505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42910157
PAW double counting = 61749.16132856 -60127.73944407
entropy T*S EENTRO = 0.00117520
eigenvalues EBANDS = -2497.04151256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71755939 eV
energy without entropy = -417.71873460 energy(sigma->0) = -417.71795113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9562
total energy-change (2. order) :-0.1366820E-01 (-0.1306368E-04)
number of electron 674.0000008 magnetization -0.0392703
augmentation part 200.1982820 magnetization -0.0263791
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.217282 electrons x Angstroem
Tr[quadrupol] -14410.822163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001381 eV
added-field ion interaction -10.978274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74107E-02 rms(broyden)= 0.74105E-02
rms(prec ) = 0.10104E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4287
21.0740 10.2154 2.7664 2.7664 2.6178 2.1216 2.1216 1.3673 1.1683 1.1683
0.9919 0.9919 0.8948 0.8948 0.7189 0.7189 0.6842 0.6842 0.6617 0.5247
0.4632 0.4632 0.0633 0.4348 0.3771 0.3704 0.3464 0.1649 0.1659 0.1722
0.1694 0.1829 0.2062 0.3247 0.3008 0.3008 0.2813 0.2737 0.2287 0.2615
0.2443 0.2443 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.67257001
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400610.96127125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41956184
PAW double counting = 61748.64435238 -60127.22474628
entropy T*S EENTRO = 0.00115752
eigenvalues EBANDS = -2499.43705207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73122759 eV
energy without entropy = -417.73238511 energy(sigma->0) = -417.73161343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8002
total energy-change (2. order) :-0.2499281E-02 (-0.3520591E-05)
number of electron 674.0000008 magnetization 0.0321546
augmentation part 200.1982543 magnetization 0.0411897
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.221351 electrons x Angstroem
Tr[quadrupol] -14410.617435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001433 eV
added-field ion interaction -15.806843 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64812E-02 rms(broyden)= 0.64811E-02
rms(prec ) = 0.90104E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4223
20.5266 10.7819 2.7197 2.7197 2.7607 2.1532 2.1532 1.6157 1.2315 1.2315
1.0292 1.0292 0.9052 0.9052 0.7440 0.7440 0.6970 0.6970 0.6964 0.0625
0.5259 0.5259 0.4566 0.4566 0.4025 0.3659 0.3659 0.1649 0.1659 0.1722
0.1694 0.1829 0.2064 0.3290 0.3160 0.3004 0.2994 0.2760 0.2735 0.2286
0.2617 0.2439 0.2439 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.84394866
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400611.97142886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41902631
PAW double counting = 61748.02868864 -60126.60899540
entropy T*S EENTRO = 0.00115605
eigenvalues EBANDS = -2493.60032253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73372687 eV
energy without entropy = -417.73488292 energy(sigma->0) = -417.73411222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8359
total energy-change (2. order) :-0.2254025E-02 (-0.6094903E-05)
number of electron 674.0000008 magnetization 0.0613679
augmentation part 200.1976200 magnetization 0.0543845
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.226968 electrons x Angstroem
Tr[quadrupol] -14410.829051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001507 eV
added-field ion interaction -12.822028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69213E-02 rms(broyden)= 0.69212E-02
rms(prec ) = 0.98083E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3125
14.9547 10.5796 2.7053 2.1542 2.1542 2.1764 1.5590 1.5590 1.3486 1.1491
1.1491 0.8455 0.7843 0.7843 0.7259 0.7259 0.5432 0.4785 0.4785 0.0662
0.4682 0.4682 0.4020 0.3556 0.3317 0.3317 0.1826 0.1719 0.1691 0.1649
0.1660 0.3132 0.2907 0.2736 0.2736 0.2260 0.2567 0.2479 0.2429 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.82868995
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400613.02964065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41927441
PAW double counting = 61747.86858208 -60126.44861318
entropy T*S EENTRO = 0.00114142
eigenvalues EBANDS = -2495.52961519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73598089 eV
energy without entropy = -417.73712232 energy(sigma->0) = -417.73636137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7629
total energy-change (2. order) :-0.1152798E-02 (-0.3135543E-05)
number of electron 674.0000008 magnetization 0.0511626
augmentation part 200.1974061 magnetization 0.0377565
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.230540 electrons x Angstroem
Tr[quadrupol] -14410.942932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001555 eV
added-field ion interaction -11.648164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52428E-02 rms(broyden)= 0.52427E-02
rms(prec ) = 0.66967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3247
15.4432 10.8331 2.9298 2.2027 2.2027 2.4126 1.5951 1.5951 1.2967 1.1458
1.1458 0.9314 0.7810 0.7810 0.7237 0.7237 0.5498 0.5498 0.5520 0.0668
0.4284 0.4284 0.4072 0.1826 0.1719 0.1692 0.1651 0.1659 0.3587 0.3587
0.3294 0.3294 0.3144 0.2265 0.2682 0.2682 0.2437 0.2437 0.2475 0.2607
0.2850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.00250679
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400613.90950012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41932477
PAW double counting = 61747.88388748 -60126.46514319
entropy T*S EENTRO = 0.00113987
eigenvalues EBANDS = -2495.82354955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73713369 eV
energy without entropy = -417.73827356 energy(sigma->0) = -417.73751365
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7194
total energy-change (2. order) :-0.6408223E-03 (-0.2076799E-05)
number of electron 674.0000008 magnetization 0.0365100
augmentation part 200.1974969 magnetization 0.0250951
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.233797 electrons x Angstroem
Tr[quadrupol] -14410.892228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001599 eV
added-field ion interaction -13.905421 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29834E-02 rms(broyden)= 0.29832E-02
rms(prec ) = 0.33073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3152
15.6085 10.9230 2.9661 2.2171 2.2171 2.4302 1.5782 1.5782 1.2115 1.2115
1.2847 0.9045 0.8039 0.8039 0.7466 0.7466 0.6142 0.6142 0.5567 0.0585
0.3962 0.3962 0.4272 0.4053 0.3654 0.1830 0.1719 0.1695 0.1652 0.1659
0.3350 0.3150 0.3150 0.3090 0.2814 0.2723 0.2723 0.2273 0.2578 0.2472
0.2428 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.74520574
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400614.99885238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42001563
PAW double counting = 61747.52101344 -60126.10357566
entropy T*S EENTRO = 0.00115727
eigenvalues EBANDS = -2492.47693881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73777452 eV
energy without entropy = -417.73893179 energy(sigma->0) = -417.73816027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6473
total energy-change (2. order) :-0.4823538E-04 (-0.6879180E-06)
number of electron 674.0000008 magnetization 0.0288624
augmentation part 200.1976580 magnetization 0.0206664
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.235012 electrons x Angstroem
Tr[quadrupol] -14410.883311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001616 eV
added-field ion interaction -14.678856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17095E-02 rms(broyden)= 0.17093E-02
rms(prec ) = 0.18260E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3247
15.6377 11.5399 3.0197 2.1801 2.1801 2.3542 1.6397 1.6397 1.5054 1.3074
1.3074 0.8414 0.8414 0.7695 0.7695 0.7605 0.7605 0.5899 0.5899 0.0633
0.5477 0.4295 0.4295 0.4011 0.3845 0.1822 0.1720 0.1693 0.1652 0.1658
0.3435 0.3435 0.3337 0.3119 0.2169 0.2834 0.2750 0.2750 0.2672 0.2324
0.2448 0.2448 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.97175406
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400615.45813102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42044515
PAW double counting = 61747.31294231 -60125.89527736
entropy T*S EENTRO = 0.00117471
eigenvalues EBANDS = -2491.24493086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73782275 eV
energy without entropy = -417.73899746 energy(sigma->0) = -417.73821432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6846
total energy-change (2. order) :-0.5585715E-03 (-0.1213596E-05)
number of electron 674.0000008 magnetization 0.0165101
augmentation part 200.1978535 magnetization 0.0097907
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.236005 electrons x Angstroem
Tr[quadrupol] -14410.895162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001629 eV
added-field ion interaction -14.740895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14551E-02 rms(broyden)= 0.14548E-02
rms(prec ) = 0.15214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3336
15.9846 11.4606 3.1292 2.2418 2.2418 2.1493 2.1493 1.5651 1.5651 1.3933
1.3933 0.9140 0.9140 0.8240 0.8240 0.8476 0.6802 0.6802 0.5582 0.5582
0.0632 0.5205 0.4212 0.4212 0.3935 0.3620 0.1822 0.1719 0.1652 0.1658
0.1684 0.3416 0.3270 0.3270 0.3122 0.2147 0.2263 0.2812 0.2684 0.2684
0.2648 0.2447 0.2447 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.90970088
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400615.64046339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41968928
PAW double counting = 61747.16828870 -60125.74957297
entropy T*S EENTRO = 0.00117553
eigenvalues EBANDS = -2491.00139960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73838132 eV
energy without entropy = -417.73955686 energy(sigma->0) = -417.73877317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6677
total energy-change (2. order) :-0.3485531E-03 (-0.8700816E-06)
number of electron 674.0000008 magnetization 0.0006368
augmentation part 200.1977892 magnetization -0.0031731
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.238293 electrons x Angstroem
Tr[quadrupol] -14411.272915
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001661 eV
added-field ion interaction -7.774016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13303E-02 rms(broyden)= 0.13300E-02
rms(prec ) = 0.17519E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2750
11.6426 11.6426 3.1781 2.2020 2.2020 2.0099 1.8546 1.4071 1.4071 0.8676
0.8676 0.9183 0.9183 0.7390 0.7390 0.7046 0.6808 0.6808 0.5857 0.0566
0.4511 0.4511 0.3866 0.3769 0.3769 0.1716 0.1652 0.1670 0.1670 0.3376
0.2157 0.3148 0.3089 0.2256 0.2790 0.2735 0.2735 0.2656 0.2428 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.87654778
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400616.00223101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41974707
PAW double counting = 61747.10739801 -60125.68821764
entropy T*S EENTRO = 0.00117446
eigenvalues EBANDS = -2497.60734880
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73872988 eV
energy without entropy = -417.73990433 energy(sigma->0) = -417.73912136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6453
total energy-change (2. order) :-0.1774944E-03 (-0.4480402E-06)
number of electron 674.0000008 magnetization 0.0051016
augmentation part 200.1977610 magnetization 0.0047791
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.239005 electrons x Angstroem
Tr[quadrupol] -14411.436150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001671 eV
added-field ion interaction -4.944829 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53300E-03 rms(broyden)= 0.53238E-03
rms(prec ) = 0.61608E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2749
11.7512 11.7512 3.3043 2.0292 2.0292 2.0754 2.0754 1.6286 1.6286 0.8767
0.8767 0.9864 0.9864 0.7024 0.7024 0.6943 0.6874 0.6874 0.6083 0.0517
0.5128 0.4477 0.4477 0.3805 0.3805 0.1714 0.1652 0.1670 0.1670 0.3339
0.3339 0.2154 0.2217 0.3070 0.3070 0.2426 0.2460 0.2775 0.2729 0.2729
0.2657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.70572528
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400616.32580041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41980512
PAW double counting = 61747.01101303 -60125.59166633
entropy T*S EENTRO = 0.00117776
eigenvalues EBANDS = -2500.11336208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73890737 eV
energy without entropy = -417.74008513 energy(sigma->0) = -417.73929996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4563
total energy-change (2. order) :-0.2122519E-03 (-0.2586558E-06)
number of electron 674.0000008 magnetization 0.0038246
augmentation part 200.1976084 magnetization 0.0025894
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.239052 electrons x Angstroem
Tr[quadrupol] -14411.481781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001672 eV
added-field ion interaction -4.232558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81451E-03 rms(broyden)= 0.81412E-03
rms(prec ) = 0.11172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2777
11.9867 11.9867 3.3809 2.3580 2.3580 1.9178 1.9178 1.6258 1.6258 0.8690
0.8690 0.9783 0.9783 0.8311 0.7103 0.7103 0.6784 0.6784 0.6479 0.6055
0.0436 0.4638 0.4638 0.3873 0.3779 0.3427 0.3427 0.1715 0.1651 0.1670
0.1670 0.3088 0.3088 0.2156 0.2198 0.2198 0.2466 0.2466 0.2773 0.2734
0.2734 0.2659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.41799570
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400616.53216743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42013433
PAW double counting = 61747.04135191 -60125.62167581
entropy T*S EENTRO = 0.00118469
eigenvalues EBANDS = -2500.62014327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73911962 eV
energy without entropy = -417.74030431 energy(sigma->0) = -417.73951452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3920
total energy-change (2. order) :-0.1300324E-03 (-0.1515323E-06)
number of electron 674.0000008 magnetization 0.0002232
augmentation part 200.1975538 magnetization -0.0007364
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.239203 electrons x Angstroem
Tr[quadrupol] -14411.487267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001674 eV
added-field ion interaction -4.235240 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80018E-03 rms(broyden)= 0.79982E-03
rms(prec ) = 0.11388E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2727
12.0314 12.0314 3.6040 2.5468 2.5468 1.8717 1.8717 1.5899 1.5899 0.8729
0.8729 1.0022 0.9645 0.9645 0.7077 0.7077 0.6880 0.6880 0.6719 0.6016
0.4790 0.4790 0.0453 0.3920 0.3882 0.3385 0.3385 0.1716 0.1652 0.1669
0.1669 0.1910 0.3298 0.3143 0.2154 0.2279 0.3018 0.2466 0.2466 0.2781
0.2781 0.2745 0.2651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.41531104
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400616.63694779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42009365
PAW double counting = 61747.01763929 -60125.59776823
entropy T*S EENTRO = 0.00118340
eigenvalues EBANDS = -2500.51296128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73924965 eV
energy without entropy = -417.74043306 energy(sigma->0) = -417.73964412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3475
total energy-change (2. order) :-0.7953303E-04 (-0.9379749E-07)
number of electron 674.0000008 magnetization -0.0003325
augmentation part 200.1975259 magnetization -0.0004198
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.239506 electrons x Angstroem
Tr[quadrupol] -14411.456440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001678 eV
added-field ion interaction -4.955196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50514E-03 rms(broyden)= 0.50458E-03
rms(prec ) = 0.73156E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2751
12.0616 12.0616 3.8912 2.5591 2.5591 1.9234 1.9234 1.6261 1.6261 1.1979
0.8778 0.8778 0.9644 0.9644 0.7041 0.7041 0.6899 0.6899 0.6844 0.6844
0.5943 0.0500 0.4673 0.4673 0.3878 0.3795 0.1651 0.1669 0.1669 0.1743
0.1714 0.3443 0.3443 0.2139 0.3260 0.3086 0.3086 0.2244 0.2445 0.2462
0.2793 0.2652 0.2694 0.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.69535130
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400616.73786724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42006025
PAW double counting = 61746.97381309 -60125.55391575
entropy T*S EENTRO = 0.00118338
eigenvalues EBANDS = -2499.69215449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73932919 eV
energy without entropy = -417.74051257 energy(sigma->0) = -417.73972365
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3473
total energy-change (2. order) :-0.6349093E-04 (-0.8075310E-07)
number of electron 674.0000008 magnetization -0.0011065
augmentation part 200.1974716 magnetization -0.0010569
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.239882 electrons x Angstroem
Tr[quadrupol] -14411.425206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001683 eV
added-field ion interaction -5.678705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18158E-03 rms(broyden)= 0.17996E-03
rms(prec ) = 0.21042E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3116
13.7773 10.7558 3.3595 2.5732 2.2809 1.8381 1.8381 1.4144 1.4144 1.2040
0.8897 0.7841 0.7841 0.7478 0.6625 0.6625 0.6218 0.5856 0.0498 0.4706
0.4706 0.4575 0.4370 0.3775 0.1650 0.1650 0.1673 0.1747 0.2123 0.2228
0.3362 0.3098 0.3098 0.3111 0.2966 0.2864 0.2864 0.2691 0.2458 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.97183689
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400616.84367499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42004091
PAW double counting = 61746.92259439 -60125.50276505
entropy T*S EENTRO = 0.00118053
eigenvalues EBANDS = -2498.86280561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73939268 eV
energy without entropy = -417.74057321 energy(sigma->0) = -417.73978619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3224
total energy-change (2. order) :-0.1718596E-04 (-0.4840390E-07)
number of electron 674.0000008 magnetization -0.0005031
augmentation part 200.1974680 magnetization -0.0004003
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.239919 electrons x Angstroem
Tr[quadrupol] -14411.426024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001684 eV
added-field ion interaction -5.679570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18759E-03 rms(broyden)= 0.18609E-03
rms(prec ) = 0.21954E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3035
13.7777 10.7860 3.7351 2.5358 2.3789 1.8742 1.8742 1.4443 1.4443 1.2144
0.8803 0.7990 0.7990 0.7382 0.6700 0.6700 0.0492 0.6211 0.5792 0.4712
0.4712 0.5077 0.4327 0.3894 0.1650 0.1650 0.1673 0.1742 0.2000 0.2238
0.3395 0.3249 0.3249 0.3062 0.3062 0.2979 0.2456 0.2469 0.2810 0.2640
0.2691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.97097127
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400616.85839753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41992661
PAW double counting = 61746.89929007 -60125.47947388
entropy T*S EENTRO = 0.00118087
eigenvalues EBANDS = -2498.84710753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73940986 eV
energy without entropy = -417.74059073 energy(sigma->0) = -417.73980349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3154
total energy-change (2. order) :-0.9134739E-05 (-0.3912463E-07)
number of electron 674.0000008 magnetization -0.0005031
augmentation part 200.1974680 magnetization -0.0004003
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.240118 electrons x Angstroem
Tr[quadrupol] -14411.393935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001687 eV
added-field ion interaction -6.400711 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.24982753
Ewald energy TEWEN = 350672.20356694
-Hartree energ DENC = -400616.94212052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41996823
PAW double counting = 61746.87412230 -60125.45430432
entropy T*S EENTRO = 0.00117894
eigenvalues EBANDS = -2498.04229141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73941900 eV
energy without entropy = -417.74059793 energy(sigma->0) = -417.73981198
--------------------------------------------------------------------------------------------------------
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 -73.7799 2 -73.7765 3 -73.7862 4 -73.7698 5 -73.7813
6 -73.7571 7 -73.7763 8 -73.7764 9 -73.7635 10 -73.7741
11 -73.7742 12 -73.7787 13 -73.7623 14 -73.7708 15 -73.7747
16 -73.7605 17 -74.2951 18 -74.2899 19 -74.2994 20 -74.2878
21 -74.2902 22 -74.2916 23 -74.2877 24 -74.2714 25 -74.2962
26 -74.3015 27 -74.2853 28 -74.2764 29 -74.3059 30 -74.2991
31 -74.2678 32 -74.3034 33 -74.3033 34 -74.2739 35 -74.3158
36 -74.2926 37 -74.2809 38 -74.2919 39 -74.2891 40 -74.2877
41 -74.2901 42 -74.3060 43 -74.2991 44 -74.2859 45 -74.2837
46 -74.2926 47 -74.2943 48 -74.2824 49 -73.9234 50 -73.7490
51 -73.9699 52 -73.7615 53 -73.7798 54 -73.7949 55 -73.7823
56 -73.8032 57 -73.7613 58 -73.7765 59 -73.7891 60 -73.7859
61 -73.8115 62 -73.7633 63 -73.8112 64 -73.8048 65 -41.1555
66 -40.9608 67 -39.8659 68 -40.3127 69 -77.6603 70 -76.8041
71 -76.7385 72 -76.7434 73 -94.9959
E-fermi : -0.1265 XC(G=0): -5.1666 alpha+bet : -5.3933
Fermi energy: -0.1265251435
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5562 1.00000
2 -22.2313 1.00000
3 -21.2272 1.00000
4 -21.1355 1.00000
5 -10.6804 1.00000
6 -9.9424 1.00000
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321 -0.2554 1.00081
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326 -0.0915 0.03996
327 -0.0870 0.01268
328 -0.0863 0.00883
329 -0.0824 -0.00838
330 -0.0810 -0.01302
331 -0.0784 -0.02086
332 -0.0765 -0.02523
333 -0.0757 -0.02667
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335 -0.0548 -0.03043
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350 0.1792 -0.00000
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353 0.2847 -0.00000
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370 1.9464 0.00000
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383 2.4782 0.00000
384 2.4916 0.00000
385 2.5204 0.00000
386 2.6068 0.00000
387 2.6142 0.00000
388 2.6342 0.00000
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395 3.5883 0.00000
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397 3.6705 0.00000
398 4.2367 0.00000
399 4.3792 0.00000
400 4.4231 0.00000
401 4.5347 0.00000
402 4.5554 0.00000
403 4.6362 0.00000
404 4.7519 0.00000
405 4.9645 0.00000
406 5.2187 0.00000
407 5.3184 0.00000
408 5.3448 0.00000
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410 5.4248 0.00000
411 5.4463 0.00000
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414 5.5555 0.00000
415 5.7474 0.00000
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420 5.9736 0.00000
421 6.0494 0.00000
422 6.0903 0.00000
423 6.1010 0.00000
424 6.2924 0.00000
425 6.3178 0.00000
426 6.4077 0.00000
427 6.4295 0.00000
428 6.4619 0.00000
429 6.5347 0.00000
430 6.5664 0.00000
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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) -37.64448
E6 (eV) : -19.8980
E8 (eV) : -17.7465
% 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 386369.17310385551.74201************ -287.60593 129.49641 171.05683
Hartree396592.71480395941.32928************ -148.94725 106.48885 178.00581
E(xc) -2990.27939 -2990.94166 -3010.28575 -0.53730 0.09302 -0.12112
Local ************************800970.93360 413.12315 -230.27741 -349.18025
n-local 306.71146 306.76026 241.33826 -0.72723 -0.50394 -0.61729
augment 3335.70162 3336.53353 3452.09184 0.97791 -0.79981 -0.10275
Kinetic 9846.14832 9852.83301 10183.53963 23.51658 -5.09030 0.94478
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.61679 -39.54870 -26.59949 0.00918 -0.01105 -0.03680
-------------------------------------------------------------------------------------
Total -66.65553 -66.66133 -0.85327 -0.19088 -0.60422 -0.05079
in kB -34.53136 -34.53437 -0.44204 -0.09889 -0.31302 -0.02631
external pressure = -23.17 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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-.374E-01 -.317E+00 0.286E+04 0.197E-01 0.340E+00 -.286E+04 0.227E-01 -.231E-01 -.102E+01 -.105E-02 0.268E-03 -.181E-02
0.100E+00 0.500E+00 0.287E+04 -.103E+00 -.458E+00 -.286E+04 -.498E-04 -.398E-01 -.107E+01 0.983E-04 0.474E-03 -.115E-02
0.424E+00 0.128E+01 0.286E+04 -.425E+00 -.123E+01 -.286E+04 -.161E-02 -.526E-01 -.104E+01 0.331E-03 0.601E-03 -.136E-02
0.157E+00 0.112E+00 0.287E+04 -.156E+00 -.104E+00 -.286E+04 -.244E-02 -.885E-02 -.106E+01 0.143E-02 -.682E-04 -.203E-02
0.742E+00 0.364E+00 0.287E+04 -.756E+00 -.332E+00 -.286E+04 0.117E-01 -.301E-01 -.107E+01 -.614E-03 0.810E-03 -.118E-02
0.615E+00 -.581E-01 0.287E+04 -.569E+00 0.282E-01 -.286E+04 -.449E-01 0.290E-01 -.105E+01 0.116E-02 -.527E-03 -.137E-02
0.605E+00 0.381E+00 0.287E+04 -.603E+00 -.398E+00 -.287E+04 -.306E-02 0.147E-01 -.103E+01 0.352E-03 -.185E-03 -.147E-02
0.121E+01 -.598E-01 0.286E+04 -.117E+01 0.385E-01 -.286E+04 -.382E-01 0.207E-01 -.103E+01 0.650E-03 0.201E-03 -.205E-02
0.894E+00 0.431E+00 0.287E+04 -.911E+00 -.433E+00 -.286E+04 0.151E-01 -.733E-03 -.957E+00 -.267E-03 0.506E-03 -.133E-02
0.730E+00 -.137E+01 0.106E+04 -.738E+00 0.135E+01 -.106E+04 0.563E-02 0.225E-01 -.379E+00 0.155E-02 -.612E-03 -.496E-02
-.160E+01 0.155E+00 0.106E+04 0.162E+01 -.150E+00 -.106E+04 -.280E-01 -.180E-02 -.358E+00 0.306E-03 -.121E-02 -.452E-02
-.247E+01 -.231E+01 0.105E+04 0.247E+01 0.232E+01 -.105E+04 0.190E-02 -.774E-02 -.406E+00 -.177E-03 -.107E-02 -.502E-02
0.468E+01 0.205E+00 0.105E+04 -.468E+01 -.227E+00 -.105E+04 -.458E-03 0.226E-01 -.364E+00 0.168E-03 0.233E-03 -.412E-02
-.115E+00 0.209E+01 0.106E+04 0.860E-01 -.208E+01 -.106E+04 0.276E-01 -.214E-01 -.367E+00 0.991E-03 0.374E-03 -.517E-02
0.405E+01 0.471E+01 0.105E+04 -.402E+01 -.467E+01 -.105E+04 -.267E-01 -.415E-01 -.417E+00 -.432E-03 0.132E-02 -.434E-02
0.447E+00 -.715E+00 0.106E+04 -.425E+00 0.765E+00 -.106E+04 -.153E-01 -.544E-01 -.334E+00 -.171E-02 0.529E-03 -.476E-02
0.112E+01 0.153E+01 0.105E+04 -.996E+00 -.147E+01 -.105E+04 -.121E+00 -.621E-01 -.462E+00 -.116E-02 0.167E-03 -.427E-02
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-.855E+00 -.539E+01 0.106E+04 0.870E+00 0.534E+01 -.106E+04 -.122E-01 0.516E-01 -.446E+00 -.154E-02 -.741E-04 -.453E-02
0.133E+01 -.757E+00 0.106E+04 -.136E+01 0.738E+00 -.106E+04 0.317E-01 0.180E-01 -.322E+00 -.409E-03 0.591E-03 -.398E-02
0.246E+01 -.380E+01 0.106E+04 -.248E+01 0.374E+01 -.106E+04 0.205E-01 0.594E-01 -.370E+00 0.165E-03 0.432E-03 -.450E-02
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-.125E+00 0.112E+01 0.106E+04 0.106E+00 -.111E+01 -.106E+04 0.206E-01 -.151E-01 -.394E+00 0.187E-02 0.766E-04 -.506E-02
-.127E+01 0.506E+01 0.106E+04 0.119E+01 -.505E+01 -.106E+04 0.818E-01 -.131E-01 -.359E+00 0.106E-02 0.459E-03 -.462E-02
-.321E+00 -.235E+01 0.106E+04 0.345E+00 0.237E+01 -.106E+04 -.223E-01 -.104E-01 -.375E+00 -.115E-02 0.313E-03 -.475E-02
0.732E+01 0.163E+02 -.754E+03 -.745E+01 -.163E+02 0.754E+03 0.126E+00 -.678E-01 0.101E+00 -.180E-03 0.110E-02 -.452E-02
0.140E+02 -.940E+01 -.757E+03 -.140E+02 0.934E+01 0.757E+03 -.303E-02 0.579E-01 0.253E+00 -.378E-04 0.276E-03 -.462E-02
0.161E+02 0.104E+02 -.796E+03 -.158E+02 -.102E+02 0.796E+03 -.282E+00 -.141E+00 -.323E-01 -.648E-03 0.618E-03 -.431E-02
0.563E+01 -.450E+01 -.773E+03 -.564E+01 0.449E+01 0.773E+03 0.191E-01 0.186E-01 0.381E+00 0.895E-03 -.927E-03 -.439E-02
-.524E+00 0.153E+02 -.772E+03 0.565E+00 -.153E+02 0.772E+03 -.487E-01 -.111E-01 0.422E+00 0.159E-02 0.510E-03 -.420E-02
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0.447E+01 0.102E+02 -.778E+03 -.449E+01 -.103E+02 0.777E+03 0.153E-01 0.336E-01 0.385E+00 -.763E-03 0.118E-02 -.393E-02
0.645E+01 -.617E+01 -.772E+03 -.641E+01 0.619E+01 0.771E+03 -.332E-01 -.201E-01 0.461E+00 0.152E-02 -.208E-03 -.444E-02
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-.153E+02 0.123E+02 -.744E+03 0.153E+02 -.124E+02 0.744E+03 0.107E-01 0.672E-01 0.393E+00 0.788E-03 -.347E-03 -.464E-02
-.621E+01 -.138E+02 -.735E+03 0.623E+01 0.138E+02 0.735E+03 -.254E-01 -.251E-01 0.275E+00 -.879E-03 -.147E-03 -.462E-02
-.633E+01 0.490E+01 -.773E+03 0.635E+01 -.495E+01 0.772E+03 -.132E-01 0.561E-01 0.480E+00 0.439E-04 -.803E-03 -.448E-02
-.680E+01 -.120E+02 -.775E+03 0.678E+01 0.120E+02 0.774E+03 0.201E-01 0.108E-01 0.426E+00 -.151E-02 -.221E-03 -.410E-02
0.154E+00 -.332E+00 -.781E+03 -.183E+00 0.358E+00 0.780E+03 0.425E-01 -.145E-01 0.432E+00 -.158E-02 0.690E-03 -.417E-02
0.160E+01 -.168E+02 -.759E+03 -.166E+01 0.169E+02 0.759E+03 0.558E-01 -.388E-01 0.502E+00 -.915E-03 0.259E-03 -.457E-02
-.421E+01 0.465E+01 -.781E+03 0.421E+01 -.464E+01 0.781E+03 -.469E-03 0.299E-03 0.358E+00 0.754E-03 0.863E-04 -.453E-02
-.237E+02 0.354E+02 -.238E+04 0.240E+02 -.358E+02 0.238E+04 -.257E+00 0.365E+00 0.239E+01 0.639E-04 0.541E-04 0.196E-03
0.158E+02 0.768E+02 -.258E+04 -.157E+02 -.771E+02 0.258E+04 -.733E-01 0.330E+00 0.977E+00 0.274E-03 0.625E-03 0.464E-03
0.732E+02 0.472E+02 -.247E+04 -.736E+02 -.476E+02 0.247E+04 0.377E+00 0.342E+00 0.243E+01 -.294E-03 0.461E-03 -.809E-04
-.284E+02 0.620E+02 -.259E+04 0.284E+02 -.621E+02 0.259E+04 -.515E-01 0.100E+00 0.619E+00 0.110E-02 -.112E-03 0.815E-04
0.152E+02 -.889E+02 -.250E+04 -.150E+02 0.894E+02 0.250E+04 -.168E+00 -.562E+00 0.859E+00 -.546E-03 0.270E-03 -.312E-03
0.676E+01 -.238E+02 -.263E+04 -.679E+01 0.239E+02 0.263E+04 0.286E-01 -.144E-01 0.865E+00 0.304E-03 0.337E-03 -.430E-03
0.491E+02 -.458E+02 -.258E+04 -.493E+02 0.460E+02 0.257E+04 0.156E+00 -.227E+00 0.794E+00 0.635E-03 -.334E-04 -.448E-03
0.451E+01 0.983E+01 -.263E+04 -.451E+01 -.987E+01 0.263E+04 -.511E-02 0.408E-01 0.945E+00 0.131E-02 0.168E-04 0.329E-03
0.261E+02 0.335E+02 -.262E+04 -.262E+02 -.338E+02 0.262E+04 0.106E+00 0.267E+00 0.111E+01 -.104E-02 0.587E-03 -.563E-04
0.257E+02 0.112E+02 -.261E+04 -.260E+02 -.113E+02 0.261E+04 0.262E+00 0.372E-01 0.109E+01 -.807E-04 -.505E-03 -.454E-03
-.142E+02 0.180E+02 -.263E+04 0.141E+02 -.180E+02 0.263E+04 0.263E-01 0.877E-02 0.939E+00 -.332E-03 -.102E-03 -.509E-03
-.662E+02 0.157E+02 -.256E+04 0.663E+02 -.156E+02 0.256E+04 -.149E+00 -.293E-01 0.659E+00 0.334E-03 -.987E-03 0.572E-04
-.832E+01 -.694E+01 -.263E+04 0.831E+01 0.691E+01 0.263E+04 0.157E-01 0.517E-01 0.959E+00 -.386E-03 0.172E-03 0.698E-03
-.485E+02 -.704E+02 -.255E+04 0.486E+02 0.704E+02 0.255E+04 -.102E+00 0.738E-02 0.251E+00 -.630E-03 -.451E-03 0.470E-03
-.307E+01 -.414E+02 -.262E+04 0.311E+01 0.414E+02 0.262E+04 -.419E-01 0.653E-01 0.919E+00 -.123E-02 0.468E-03 -.593E-04
-.193E+02 -.250E+02 -.262E+04 0.192E+02 0.250E+02 0.262E+04 0.867E-01 0.300E-01 0.954E+00 0.543E-03 -.818E-03 0.312E-03
-.581E+02 0.829E+02 -.291E+03 0.633E+02 -.896E+02 0.291E+03 -.504E+01 0.665E+01 0.265E-02 0.199E-04 0.599E-04 0.724E-03
-.546E+02 -.762E+02 -.277E+03 0.592E+02 0.831E+02 0.275E+03 -.442E+01 -.666E+01 0.181E+01 -.103E-05 -.652E-04 0.677E-03
-.396E+02 0.890E+01 -.311E+03 0.471E+02 -.967E+01 0.312E+03 -.761E+01 0.675E+00 -.953E+00 0.162E-03 0.957E-05 0.565E-03
0.364E+02 -.884E+02 -.317E+03 -.383E+02 0.962E+02 0.318E+03 0.182E+01 -.789E+01 -.698E+00 0.671E-04 0.406E-04 0.453E-03
-.127E+01 0.315E+02 -.174E+04 -.380E+02 -.313E+02 0.175E+04 0.392E+02 -.552E+00 -.753E+01 0.361E-03 -.700E-05 0.466E-02
0.160E+03 0.449E+02 -.187E+04 -.187E+03 -.786E+02 0.187E+04 0.270E+02 0.336E+02 -.690E+00 0.564E-03 0.643E-04 0.272E-02
-.313E+03 0.342E+02 -.147E+04 0.361E+03 -.353E+02 0.146E+04 -.484E+02 0.113E+01 0.102E+02 -.210E-02 -.108E-03 0.310E-02
0.154E+03 -.246E+03 -.148E+04 -.181E+03 0.288E+03 0.148E+04 0.273E+02 -.418E+02 -.702E+00 0.129E-02 -.187E-02 0.246E-02
0.765E+02 0.206E+03 -.154E+04 -.803E+02 -.213E+03 0.154E+04 0.376E+01 0.674E+01 -.246E+01 0.326E-03 0.181E-03 0.236E-02
-----------------------------------------------------------------------------------------------
-.338E+02 0.752E+01 0.150E+01 0.142E-13 0.568E-12 0.189E-10 0.338E+02 -.751E+01 -.136E+01 0.712E-03 -.170E-02 -.151E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05063 6.38737 29.05019 0.000162 -0.000784 -0.005319
9.66601 8.78532 29.04755 0.000030 0.001397 -0.007391
8.28150 6.38775 29.05176 0.002181 0.001003 -0.006903
6.89442 8.78729 29.04504 0.000876 0.001651 -0.008714
12.43831 3.98474 0.00216 -0.000947 0.001745 0.002296
11.05171 1.58615 29.04867 -0.000514 0.002558 -0.001358
9.66665 3.98520 29.04676 0.001843 0.000485 -0.005206
2.73683 1.58728 0.00185 0.003923 0.000536 0.009196
15.20918 8.78827 29.04793 -0.002574 0.003217 -0.017548
13.82226 6.38686 29.05221 -0.002126 -0.001678 -0.006580
12.43773 8.78663 29.04713 -0.000287 -0.000684 -0.008811
5.50918 6.38735 0.00034 -0.002406 0.001925 -0.015192
8.28176 1.58459 29.04857 0.001772 -0.001464 -0.005113
6.89482 3.98555 29.05191 -0.000285 -0.002696 -0.017542
5.50792 1.58442 0.00106 -0.003174 -0.000435 0.000896
4.12155 3.98541 29.05179 -0.002543 -0.002464 0.008193
12.43746 7.18265 2.29217 -0.001030 -0.000029 -0.003376
11.05372 4.78431 2.29134 0.001014 0.001468 0.003597
9.66702 7.18424 2.29770 0.004037 0.000692 -0.004173
13.82774 4.78110 2.30379 0.004075 0.000424 0.014034
11.05089 9.58491 2.29191 0.000157 -0.003427 -0.000231
4.12398 2.38888 2.30725 0.003753 0.001349 0.020284
8.28313 9.58683 2.28876 0.005366 -0.003410 0.002924
12.44982 2.38948 2.30437 0.001043 -0.000398 0.003546
8.28107 4.78412 2.29029 0.006247 -0.003375 -0.017491
6.89626 7.18471 2.29197 0.001416 0.007267 -0.021271
5.50705 4.78253 2.29557 -0.000282 -0.000082 -0.004734
15.20899 7.18079 2.28931 -0.000467 0.003188 -0.006666
9.66883 2.38455 2.29332 0.005879 -0.001686 -0.006710
13.82370 9.58690 2.29177 0.002940 0.002697 -0.005496
6.88915 2.38590 2.29286 0.002096 -0.003895 -0.003267
16.59830 9.58869 2.28840 0.000696 0.010242 -0.013921
5.50101 3.18292 4.56377 -0.004541 0.012506 -0.003969
4.12579 5.58086 4.55886 0.002005 -0.002334 -0.008816
2.75586 3.18855 4.59348 -0.000435 0.008662 0.005363
12.43542 5.57873 4.55214 0.005261 0.006137 -0.006086
6.89787 0.78182 4.55031 -0.006378 0.007486 -0.011347
11.05558 7.98121 4.54993 0.001587 -0.000157 -0.012049
4.12263 0.77541 4.55382 -0.001681 0.001274 -0.005327
13.82749 7.98565 4.54254 0.005121 0.000309 -0.018510
9.66689 5.57579 4.55491 0.008233 -0.004386 -0.020801
8.28544 3.17302 4.53926 0.001217 0.000486 -0.021826
6.90220 5.58577 4.54204 -0.002768 0.010205 -0.033670
11.05842 3.17674 4.54854 0.012100 0.000649 -0.006324
8.27923 7.98228 4.55009 0.003554 0.015461 -0.024905
1.35353 0.78360 4.54888 0.011607 0.011926 -0.004959
5.50721 7.99085 4.53632 -0.000445 0.014569 -0.031755
9.66960 0.78150 4.55328 0.007587 0.006133 -0.015772
6.91020 3.96873 6.78688 -0.014835 0.021970 -0.013769
5.51167 1.55643 6.84599 -0.007005 0.004909 0.013906
4.11519 3.99292 6.91058 -0.044976 -0.011588 0.027509
8.28734 1.56652 6.85910 -0.004381 0.006891 0.000850
5.52370 6.40699 6.81584 -0.004553 0.013504 -0.006669
15.21162 8.78004 6.85064 0.003394 0.015975 -0.001129
13.81145 6.39376 6.83242 -0.007465 0.024521 0.019864
12.43970 8.77478 6.84828 -0.003342 0.005387 0.012833
2.73486 1.56001 6.85313 -0.001147 0.013882 0.038391
12.42405 3.97544 6.85250 -0.009081 0.012787 0.032589
11.05342 1.57262 6.85125 0.006359 0.009163 0.018495
9.67732 3.97415 6.85314 0.003950 0.003296 -0.012007
9.66754 8.76964 6.84950 0.005696 0.018091 0.020110
8.29437 6.38068 6.86426 0.002619 0.021178 -0.040469
6.89948 8.77615 6.84737 0.001383 0.017263 0.002550
11.04931 6.37505 6.85185 0.014348 0.013165 0.017676
7.62328 3.52677 9.38710 0.160220 -0.114727 -0.236127
7.56524 5.07560 9.17461 0.205198 0.227169 -0.136736
5.33699 4.38030 9.34208 -0.019716 -0.085991 -0.053430
4.15897 5.39767 9.30283 -0.121267 -0.131491 -0.100103
7.01739 4.29225 9.38871 -0.107172 -0.347610 0.169429
4.35348 4.43894 9.22061 -0.208290 -0.019301 0.039731
8.71195 4.29845 11.63516 -0.045300 0.112717 0.208810
6.54562 5.52455 11.95877 0.113291 0.114129 0.169789
7.29318 4.28441 11.95023 0.007178 -0.049554 0.156708
-----------------------------------------------------------------------------------
total drift: 0.000003 0.000437 -0.005393
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.3838985222 eV
energy without entropy= -455.3850774580 energy(sigma->0) = -455.38429150
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.201 7.791
4 0.375 0.213 7.203 7.791
5 0.375 0.214 7.201 7.791
6 0.375 0.213 7.204 7.792
7 0.375 0.214 7.202 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 0.214 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 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.376 0.213 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.365 0.273 7.198 7.836
19 0.366 0.273 7.197 7.835
20 0.365 0.273 7.197 7.835
21 0.365 0.273 7.197 7.835
22 0.366 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 0.273 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 0.272 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 7.197 7.838
43 0.366 0.275 7.198 7.840
44 0.366 0.273 7.199 7.837
45 0.365 0.272 7.200 7.837
46 0.365 0.273 7.198 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 7.807
50 0.374 0.212 7.211 7.797
51 0.352 0.225 7.183 7.760
52 0.376 0.215 7.207 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 7.210 7.804
56 0.376 0.217 7.200 7.793
57 0.374 0.212 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 7.206 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 7.794
65 1.162 0.631 0.355 2.148
66 1.154 0.635 0.353 2.141
67 1.153 0.709 0.347 2.210
68 1.166 0.620 0.347 2.134
69 0.147 0.644 0.000 0.791
70 0.147 0.638 0.000 0.786
71 0.155 0.623 0.000 0.778
72 0.155 0.623 0.000 0.778
73 0.521 0.696 0.112 1.329
--------------------------------------------------
tot 29.44 21.45 462.34 513.24
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): 5127.321
User time (sec): 4872.298
System time (sec): 255.023
Elapsed time (sec): 5131.793
Maximum memory used (kb): 216740.
Average memory used (kb): N/A
Minor page faults: 123511
Major page faults: 8
Voluntary context switches: 3704