iterations/neb0_image01_iter29_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 2024.09.19 16:51:27
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- 1 2.77 3 2.77 11 2.77 4 2.77 15 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 2.80 25 2.80
19 2.80
4 0.164 0.915 1.000- 12 2.77 6 2.77 2 2.77 3 2.77 8 2.77 9 2.77 32 2.80 23 2.80
26 2.80
5 0.914 0.415 0.000- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80
20 2.81
6 0.914 0.165 1.000- 13 2.77 7 2.77 9 2.77 5 2.77 4 2.77 8 2.77 32 2.80 29 2.80
24 2.82
7 0.664 0.415 1.000- 6 2.77 14 2.77 13 2.77 5 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 6 2.77 4 2.77 15 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 9 2.77 5 2.77 16 2.77 12 2.77 28 2.79 17 2.80
20 2.81
11 0.664 0.915 1.000- 10 2.77 15 2.77 1 2.77 9 2.77 13 2.77 2 2.77 21 2.80 30 2.80
17 2.80
12 0.164 0.665 0.000- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.80
27 2.80
13 0.665 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 2.81
14 0.414 0.415 0.000- 7 2.77 15 2.77 13 2.77 12 2.77 16 2.77 3 2.77 25 2.80 31 2.80
27 2.80
15 0.414 0.165 0.000- 11 2.77 2 2.77 8 2.77 14 2.77 16 2.77 13 2.77 31 2.80 21 2.80
22 2.81
16 0.164 0.415 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.80 20 2.80
22 2.81
17 0.748 0.748 0.079- 40 2.76 38 2.76 18 2.77 36 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.80 1 2.80 11 2.80
18 0.748 0.498 0.079- 36 2.76 41 2.77 17 2.77 44 2.77 29 2.77 24 2.77 19 2.77 25 2.77
20 2.77 5 2.79 1 2.80 7 2.80
19 0.498 0.748 0.079- 45 2.76 38 2.76 41 2.77 26 2.77 17 2.77 21 2.77 25 2.77 18 2.77
23 2.77 3 2.80 1 2.80 2 2.80
20 0.998 0.498 0.079- 36 2.76 24 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 2.81 10 2.81
21 0.498 0.998 0.079- 39 2.76 37 2.77 23 2.77 38 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.78 15 2.80 2 2.80 11 2.80
22 0.248 0.249 0.079- 33 2.76 24 2.76 20 2.76 27 2.76 39 2.77 31 2.77 23 2.77 21 2.78
35 2.78 16 2.81 8 2.81 15 2.81
23 0.248 0.999 0.079- 46 2.77 39 2.77 21 2.77 24 2.77 45 2.77 32 2.77 19 2.77 22 2.77
26 2.77 8 2.79 2 2.80 4 2.80
24 0.998 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
35 2.79 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 31 2.77 29 2.77 18 2.77
27 2.77 14 2.80 3 2.80 7 2.80
26 0.248 0.748 0.079- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 28 2.77 32 2.77 23 2.77
27 2.77 12 2.80 3 2.80 4 2.80
27 0.248 0.498 0.079- 43 2.76 22 2.76 20 2.77 34 2.77 31 2.77 28 2.77 33 2.77 25 2.77
26 2.77 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 34 2.77 26 2.77 30 2.78
32 2.78 12 2.79 10 2.79 9 2.80
29 0.748 0.248 0.079- 42 2.75 44 2.76 32 2.77 48 2.77 18 2.77 30 2.77 25 2.77 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.748 0.998 0.079- 40 2.76 37 2.76 48 2.77 29 2.77 21 2.77 32 2.77 17 2.77 31 2.78
28 2.78 9 2.80 13 2.80 11 2.80
31 0.497 0.249 0.079- 42 2.76 22 2.77 27 2.77 37 2.77 21 2.77 25 2.77 33 2.77 30 2.78
29 2.78 15 2.80 14 2.80 13 2.81
32 0.998 0.999 0.079- 47 2.76 46 2.76 48 2.77 29 2.77 23 2.77 26 2.77 30 2.77 28 2.78
24 2.78 6 2.80 9 2.80 4 2.80
33 0.331 0.331 0.157- 35 2.75 49 2.75 22 2.76 34 2.77 27 2.77 39 2.77 31 2.77 37 2.78
43 2.78 42 2.78 50 2.80 51 2.83
34 0.082 0.581 0.157- 35 2.76 20 2.76 27 2.77 33 2.77 28 2.77 40 2.77 43 2.78 47 2.78
36 2.78 53 2.78 55 2.79 51 2.83
35 0.083 0.332 0.158- 33 2.75 34 2.76 39 2.77 36 2.77 22 2.78 58 2.78 57 2.78 46 2.79
20 2.79 44 2.79 24 2.79 51 2.80
36 0.831 0.581 0.157- 20 2.76 18 2.76 17 2.77 44 2.77 41 2.77 38 2.77 35 2.77 34 2.78
40 2.78 55 2.78 64 2.80 58 2.80
37 0.582 0.081 0.157- 30 2.76 42 2.77 31 2.77 21 2.77 40 2.77 48 2.77 38 2.77 39 2.78
33 2.78 50 2.79 56 2.80 52 2.81
38 0.582 0.831 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.80
39 0.332 0.081 0.157- 21 2.76 22 2.77 23 2.77 45 2.77 38 2.77 46 2.77 35 2.77 33 2.77
37 2.78 50 2.79 57 2.79 61 2.80
40 0.831 0.832 0.156- 28 2.76 30 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77
36 2.78 55 2.79 56 2.80 54 2.80
41 0.582 0.581 0.157- 43 2.77 25 2.77 18 2.77 36 2.77 19 2.77 42 2.77 44 2.77 45 2.78
38 2.78 64 2.79 60 2.80 62 2.81
42 0.582 0.331 0.156- 49 2.75 29 2.75 31 2.76 48 2.76 37 2.77 25 2.77 41 2.77 44 2.77
43 2.78 33 2.78 60 2.81 52 2.82
43 0.332 0.582 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 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 2.75 29 2.76 46 2.77 18 2.77 36 2.77 48 2.77 42 2.77 41 2.77
35 2.79 58 2.79 60 2.80 59 2.80
45 0.331 0.831 0.157- 19 2.76 26 2.76 43 2.77 39 2.77 23 2.77 47 2.77 46 2.77 38 2.78
41 2.78 63 2.79 61 2.80 62 2.82
46 0.081 0.082 0.157- 24 2.76 32 2.76 44 2.77 23 2.77 47 2.77 48 2.77 39 2.77 45 2.77
35 2.79 57 2.79 59 2.80 63 2.80
47 0.081 0.832 0.156- 26 2.76 32 2.76 28 2.76 48 2.76 40 2.77 46 2.77 45 2.77 53 2.77
34 2.78 43 2.78 54 2.80 63 2.80
48 0.831 0.081 0.157- 47 2.76 42 2.76 30 2.77 40 2.77 32 2.77 44 2.77 29 2.77 37 2.77
46 2.77 59 2.79 52 2.80 54 2.80
49 0.417 0.413 0.234- 66 2.71 42 2.75 33 2.75 65 2.75 60 2.76 43 2.77 52 2.77 62 2.78
50 2.79 51 2.80 53 2.80
50 0.416 0.162 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 37 2.79 49 2.79 39 2.79 33 2.80
51 2.80
51 0.164 0.416 0.238- 67 2.78 55 2.78 58 2.78 53 2.79 49 2.80 57 2.80 35 2.80 50 2.80
34 2.83 33 2.83
52 0.666 0.163 0.236- 54 2.76 59 2.77 49 2.77 56 2.77 50 2.77 60 2.78 48 2.80 37 2.81
42 2.82
53 0.165 0.667 0.235- 63 2.74 54 2.76 62 2.77 47 2.77 43 2.78 34 2.78 51 2.79 55 2.80
49 2.80
54 0.915 0.914 0.236- 53 2.76 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 40 2.80
47 2.80
55 0.913 0.666 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.78 40 2.79 58 2.79 34 2.79
53 2.80
56 0.665 0.914 0.236- 55 2.75 50 2.76 52 2.77 54 2.77 61 2.77 64 2.77 38 2.80 40 2.80
37 2.80
57 0.166 0.162 0.236- 63 2.76 61 2.77 59 2.77 50 2.78 35 2.78 58 2.79 46 2.79 39 2.79
51 2.80
58 0.914 0.414 0.236- 60 2.75 64 2.77 59 2.77 35 2.78 51 2.78 55 2.79 44 2.79 57 2.79
36 2.80
59 0.915 0.164 0.236- 52 2.77 58 2.77 54 2.77 57 2.77 60 2.77 63 2.77 48 2.79 46 2.80
44 2.80
60 0.666 0.414 0.236- 58 2.75 49 2.76 64 2.77 59 2.77 62 2.77 52 2.78 41 2.80 44 2.80
42 2.81
61 0.415 0.913 0.236- 62 2.76 64 2.76 50 2.76 57 2.77 63 2.77 56 2.77 45 2.80 38 2.80
39 2.80
62 0.416 0.664 0.236- 64 2.76 61 2.76 66 2.76 53 2.77 63 2.77 60 2.77 49 2.78 41 2.81
45 2.82 43 2.82
63 0.165 0.914 0.236- 53 2.74 57 2.76 61 2.77 62 2.77 59 2.77 54 2.77 45 2.79 47 2.80
46 2.80
64 0.665 0.664 0.236- 62 2.76 55 2.76 61 2.76 58 2.77 60 2.77 56 2.77 41 2.79 36 2.80
38 2.80
65 0.501 0.369 0.324- 69 0.97 66 1.55 67 2.40 49 2.75
66 0.418 0.528 0.316- 69 0.98 65 1.55 67 2.32 49 2.71 62 2.76
67 0.255 0.456 0.322- 70 1.00 68 1.57 66 2.32 65 2.40 51 2.78
68 0.094 0.562 0.321- 70 0.98 67 1.57
69 0.407 0.448 0.324- 65 0.97 66 0.98
70 0.163 0.463 0.317- 68 0.98 67 1.00
71 0.559 0.450 0.399-
72 0.305 0.574 0.411-
73 0.434 0.444 0.410-
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)
0.664192760 0.665273210 0.999936790
0.414411800 0.915028800 0.999870780
0.414379860 0.665276270 0.999978710
0.164319700 0.915226780 0.999786950
0.914415860 0.415046430 0.000043350
0.914295200 0.165187200 0.999861040
0.664414530 0.415092120 0.999826660
0.164247680 0.165285410 0.000025040
0.914244920 0.915318020 0.999884880
0.914208390 0.665254650 0.999992060
0.664333730 0.915165980 0.999847480
0.164346950 0.665257540 0.000019640
0.664516370 0.165063860 0.999871320
0.414418680 0.415130950 0.000006840
0.414397620 0.165063410 0.000016510
0.164300750 0.415131810 0.999946340
0.747836070 0.748132140 0.078970870
0.747925360 0.498345310 0.078924160
0.497821790 0.748300220 0.079147600
0.998297150 0.498033280 0.079326640
0.497636070 0.998336950 0.078956600
0.247541760 0.248866800 0.079378130
0.247879460 0.998527510 0.078852790
0.998479170 0.248928250 0.079340490
0.497727730 0.498402830 0.078938410
0.247888920 0.748321090 0.078994000
0.247639120 0.498162080 0.079144580
0.997995050 0.747837440 0.078929930
0.747960740 0.248352880 0.078987090
0.747706770 0.998490770 0.078960180
0.497098770 0.248623890 0.079012350
0.997840150 0.998565400 0.078878420
0.330598360 0.331472480 0.157047630
0.081527880 0.581293150 0.156896980
0.082597650 0.332047940 0.157957600
0.831230510 0.581058330 0.156664560
0.581586720 0.081436110 0.156592340
0.581592900 0.831268640 0.156601650
0.331540590 0.080836260 0.156687070
0.831450780 0.831621220 0.156390330
0.581562720 0.580805890 0.156764920
0.582012970 0.330619020 0.156311730
0.331701080 0.581575380 0.156480640
0.831899960 0.330938400 0.156538320
0.331190470 0.831290560 0.156624670
0.081264210 0.081514840 0.156528090
0.080822480 0.831962960 0.156261650
0.831480620 0.081351880 0.156734210
0.416936550 0.413308820 0.233757620
0.416349330 0.162118140 0.235508350
0.163922470 0.415537800 0.237516530
0.665867560 0.163327690 0.236004100
0.164967770 0.666969040 0.234674930
0.914938010 0.914309570 0.235697530
0.912995590 0.665691070 0.235085260
0.665211940 0.913854580 0.235603970
0.165511830 0.162286280 0.235670510
0.913659400 0.413979120 0.235674880
0.915124540 0.163765250 0.235697210
0.665846390 0.413878500 0.235817500
0.415430410 0.913243670 0.235636730
0.415812310 0.664223240 0.236277830
0.165385170 0.913849270 0.235586530
0.664707300 0.663896300 0.235718610
0.501099200 0.368781070 0.324323330
0.418076380 0.527981210 0.316088700
0.254837420 0.455677600 0.322131210
0.094091970 0.561974610 0.320622090
0.406802390 0.448338560 0.324323240
0.162771490 0.462769190 0.316818350
0.558773060 0.449848380 0.399433230
0.304715150 0.574345020 0.410994720
0.433551800 0.444243110 0.410379380
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)
0.66419276 0.66527321 0.99993679
0.41441180 0.91502880 0.99987078
0.41437986 0.66527627 0.99997871
0.16431970 0.91522678 0.99978695
0.91441586 0.41504643 0.00004335
0.91429520 0.16518720 0.99986104
0.66441453 0.41509212 0.99982666
0.16424768 0.16528541 0.00002504
0.91424492 0.91531802 0.99988488
0.91420839 0.66525465 0.99999206
0.66433373 0.91516598 0.99984748
0.16434695 0.66525754 0.00001964
0.66451637 0.16506386 0.99987132
0.41441868 0.41513095 0.00000684
0.41439762 0.16506341 0.00001651
0.16430075 0.41513181 0.99994634
0.74783607 0.74813214 0.07897087
0.74792536 0.49834531 0.07892416
0.49782179 0.74830022 0.07914760
0.99829715 0.49803328 0.07932664
0.49763607 0.99833695 0.07895660
0.24754176 0.24886680 0.07937813
0.24787946 0.99852751 0.07885279
0.99847917 0.24892825 0.07934049
0.49772773 0.49840283 0.07893841
0.24788892 0.74832109 0.07899400
0.24763912 0.49816208 0.07914458
0.99799505 0.74783744 0.07892993
0.74796074 0.24835288 0.07898709
0.74770677 0.99849077 0.07896018
0.49709877 0.24862389 0.07901235
0.99784015 0.99856540 0.07887842
0.33059836 0.33147248 0.15704763
0.08152788 0.58129315 0.15689698
0.08259765 0.33204794 0.15795760
0.83123051 0.58105833 0.15666456
0.58158672 0.08143611 0.15659234
0.58159290 0.83126864 0.15660165
0.33154059 0.08083626 0.15668707
0.83145078 0.83162122 0.15639033
0.58156272 0.58080589 0.15676492
0.58201297 0.33061902 0.15631173
0.33170108 0.58157538 0.15648064
0.83189996 0.33093840 0.15653832
0.33119047 0.83129056 0.15662467
0.08126421 0.08151484 0.15652809
0.08082248 0.83196296 0.15626165
0.83148062 0.08135188 0.15673421
0.41693655 0.41330882 0.23375762
0.41634933 0.16211814 0.23550835
0.16392247 0.41553780 0.23751653
0.66586756 0.16332769 0.23600410
0.16496777 0.66696904 0.23467493
0.91493801 0.91430957 0.23569753
0.91299559 0.66569107 0.23508526
0.66521194 0.91385458 0.23560397
0.16551183 0.16228628 0.23567051
0.91365940 0.41397912 0.23567488
0.91512454 0.16376525 0.23569721
0.66584639 0.41387850 0.23581750
0.41543041 0.91324367 0.23563673
0.41581231 0.66422324 0.23627783
0.16538517 0.91384927 0.23558653
0.66470730 0.66389630 0.23571861
0.50109920 0.36878107 0.32432333
0.41807638 0.52798121 0.31608870
0.25483742 0.45567760 0.32213121
0.09409197 0.56197461 0.32062209
0.40680239 0.44833856 0.32432324
0.16277149 0.46276919 0.31681835
0.55877306 0.44984838 0.39943323
0.30471515 0.57434502 0.41099472
0.43355180 0.44424311 0.41037938
position of ions in cartesian coordinates (Angst):
11.05174705 6.38764521 29.05057433
9.66695816 8.78568270 29.04865658
8.28211346 6.38767459 29.05179220
6.89530964 8.78758361 29.04622111
12.43882588 3.98508357 0.00125942
11.05240606 1.58605098 29.04837361
9.66733950 3.98552227 29.04737479
2.73724890 1.58699395 0.00072747
15.21016108 8.78845965 29.04906622
13.82354236 6.38746700 29.05218005
12.43857797 8.78699984 29.04797966
5.50991985 6.38749475 0.00057059
8.28244951 1.58486673 29.04867227
6.89587585 3.98589509 0.00019872
5.50940553 1.58486241 0.00047966
4.12284823 3.98590335 29.05085178
12.43841634 7.18321827 2.29429415
11.05472556 4.78488083 2.29293711
9.66746485 7.18483210 2.29942858
13.82884275 4.78188487 2.30463013
11.05147183 9.58556896 2.29387957
4.12405124 2.38950374 2.30612604
8.28350172 9.58739863 2.29086364
12.44995958 2.39009375 2.30503250
8.28112841 4.78543311 2.29335111
6.89659990 7.18503248 2.29496613
5.50708650 4.78312154 2.29934085
15.21027019 7.18038870 2.29310475
9.66929736 2.38456932 2.29476538
13.82483328 9.58704587 2.29398358
6.88951820 2.38717143 2.29549924
16.59845067 9.58776244 2.29160826
5.50281186 3.18264521 4.56261225
4.12626076 5.58130757 4.55823551
2.75644291 3.18817052 4.58904907
12.43683687 5.57905294 4.55148314
6.89943058 0.78191181 4.54938498
11.05615801 7.98145644 4.54965546
4.12386899 0.77615233 4.55213711
13.82826176 7.98484175 4.54351610
9.66739575 5.57662913 4.55439884
8.28548929 3.17445069 4.54123258
6.90147045 5.58401741 4.54613982
11.05773174 3.17751723 4.54781557
8.28009291 7.98166690 4.55032424
1.35284156 0.78266774 4.54751836
5.50801555 7.98812298 4.53977764
9.66951224 0.78110307 4.55350664
6.91369034 3.96839984 6.79122239
5.51471699 1.55658329 6.84208531
4.12090487 3.98980148 6.90042778
8.28780565 1.56819683 6.85648805
5.52629043 6.40392778 6.81787245
15.21225501 8.77877698 6.84758145
13.81251544 6.39165731 6.82979353
12.44104492 8.77440838 6.84486331
2.73463888 1.55819769 6.84679645
12.42452250 3.97483576 6.84692341
11.05371836 1.57239807 6.84757215
9.67648675 3.97386965 6.85106687
9.66835561 8.76854270 6.84581506
8.29215747 6.37756388 6.86444056
6.89948624 8.77435740 6.84435663
11.04981887 6.37442476 6.84819387
7.59995585 3.54086501 9.42237459
7.56200815 5.06943102 9.18313874
5.35138276 4.37520525 9.35868822
4.15846621 5.39581990 9.31484465
6.99551953 4.30473918 9.42237198
4.36996890 4.44329541 9.20433683
8.68877270 4.31923577 11.60449826
6.56219902 5.51459485 11.94038741
7.26938463 4.26541657 11.92251030
--------------------------------------------------------------------------------------------------------
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 4705 (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) : 0.4221196E+04 (-0.2538362E+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] -14415.525569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010574 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64165156
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -401403.21026656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67940909
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00289374
eigenvalues EBANDS = 2463.22635595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4221.19643698 eV
energy without entropy = 4221.19933071 energy(sigma->0) = 4221.19740155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4325483E+04 (-0.3930525E+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] -14415.525569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010574 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64165156
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -401403.21026656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67940909
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00223367
eigenvalues EBANDS = -1862.25732662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.28658552 eV
energy without entropy = -104.28435185 energy(sigma->0) = -104.28584097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3228929E+03 (-0.3016077E+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] -14415.525569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010574 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64165156
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -401403.21026656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67940909
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01218219
eigenvalues EBANDS = -2185.16466712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.17951016 eV
energy without entropy = -427.19169235 energy(sigma->0) = -427.18357089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) :-0.8532522E+01 (-0.8436098E+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] -14415.525569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010574 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64165156
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -401403.21026656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67940909
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01341707
eigenvalues EBANDS = -2193.69842437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.71203254 eV
energy without entropy = -435.72544961 energy(sigma->0) = -435.71650489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11264
total energy-change (2. order) :-0.2730662E+00 (-0.2724251E+00)
number of electron 674.0000008 magnetization 69.8782943
augmentation part 188.3846978 magnetization 53.6151306
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14415.525569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99849E+01 rms(broyden)= 0.99845E+01
rms(prec ) = 0.10059E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64165156
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -401403.21026656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67940909
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01343744
eigenvalues EBANDS = -2193.97151091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.98509870 eV
energy without entropy = -435.99853615 energy(sigma->0) = -435.98957785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9715
total energy-change (2. order) : 0.4870186E+02 (-0.1103649E+02)
number of electron 674.0000008 magnetization 66.9748804
augmentation part 199.2687535 magnetization 49.8485203
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.701896 electrons x Angstroem
Tr[quadrupol] -14402.910164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014413 eV
added-field ion interaction 33.386434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71125E+01 rms(broyden)= 0.71119E+01
rms(prec ) = 0.75335E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9412
0.9412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.02424618
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400556.53729821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.36146674
PAW double counting = 52101.75021190 -50393.66088238
entropy T*S EENTRO = 0.01211639
eigenvalues EBANDS = -2940.24335429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.28323669 eV
energy without entropy = -387.29535309 energy(sigma->0) = -387.28727549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11012
total energy-change (2. order) :-0.3394825E+03 (-0.3599375E+02)
number of electron 674.0000008 magnetization 65.3163869
augmentation part 183.2959430 magnetization 47.9592414
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -5.698972 electrons x Angstroem
Tr[quadrupol] -14415.998061
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.950159 eV
added-field ion interaction -220.067124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13880E+02 rms(broyden)= 0.13880E+02
rms(prec ) = 0.18353E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6476
1.1197 0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1132.63494191
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -401410.78140810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.42451574
PAW double counting = 56345.85478147 -54673.65049891
entropy T*S EENTRO = -0.01086591
eigenvalues EBANDS = -2126.24744343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -726.76572026 eV
energy without entropy = -726.75485435 energy(sigma->0) = -726.76209829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10154
total energy-change (2. order) : 0.2232011E+03 (-0.1139274E+02)
number of electron 674.0000008 magnetization 62.6491117
augmentation part 196.7027448 magnetization 50.4287663
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 3.055686 electrons x Angstroem
Tr[quadrupol] -14418.894056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.273162 eV
added-field ion interaction 117.996005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91125E+01 rms(broyden)= 0.91122E+01
rms(prec ) = 0.10522E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6531
1.4475 0.3511 0.1606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1471.37506844
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -401084.49401929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.02271335
PAW double counting = 58408.63745823 -56761.80567489
entropy T*S EENTRO = -0.01370051
eigenvalues EBANDS = -2543.29676775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -503.56466545 eV
energy without entropy = -503.55096494 energy(sigma->0) = -503.56009862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10243
total energy-change (2. order) : 0.1011206E+03 (-0.6814839E+01)
number of electron 674.0000009 magnetization 60.4905030
augmentation part 201.6289969 magnetization 47.6911012
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.428533 electrons x Angstroem
Tr[quadrupol] -14395.884006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005372 eV
added-field ion interaction 19.105064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51175E+01 rms(broyden)= 0.51174E+01
rms(prec ) = 0.64414E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7115
1.7381 0.5617 0.4204 0.1257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.75191666
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400453.60424769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.38291500
PAW double counting = 61013.62312453 -59394.63972820
entropy T*S EENTRO = 0.01346069
eigenvalues EBANDS = -2950.98172210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.44402415 eV
energy without entropy = -402.45748484 energy(sigma->0) = -402.44851105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10209
total energy-change (2. order) : 0.5633768E+01 (-0.4134318E+01)
number of electron 674.0000009 magnetization 58.8990819
augmentation part 200.3526090 magnetization 44.2293119
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -1.663068 electrons x Angstroem
Tr[quadrupol] -14412.140772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.080914 eV
added-field ion interaction -74.143701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46485E+01 rms(broyden)= 0.46479E+01
rms(prec ) = 0.65801E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6895
1.8900 0.6900 0.3687 0.3687 0.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1279.42761089
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400920.71136976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.83759782
PAW double counting = 61422.73592707 -59796.38360461
entropy T*S EENTRO = -0.02468559
eigenvalues EBANDS = -2392.70198864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.81025584 eV
energy without entropy = -396.78557025 energy(sigma->0) = -396.80202731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10305
total energy-change (2. order) : 0.4989991E+01 (-0.2447280E+01)
number of electron 674.0000008 magnetization 56.7939839
augmentation part 199.8514097 magnetization 40.4335729
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.141107 electrons x Angstroem
Tr[quadrupol] -14425.825456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000583 eV
added-field ion interaction 5.869891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47517E+01 rms(broyden)= 0.47514E+01
rms(prec ) = 0.62475E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6912
2.2260 0.7802 0.4122 0.4122 0.1355 0.1815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.52153402
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -401173.61808346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83133793
PAW double counting = 61839.33704800 -60213.68255677
entropy T*S EENTRO = -0.00855128
eigenvalues EBANDS = -2217.21125033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.82026491 eV
energy without entropy = -391.81171363 energy(sigma->0) = -391.81741448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9960
total energy-change (2. order) : 0.1330802E+02 (-0.8131442E+00)
number of electron 674.0000008 magnetization 56.0123981
augmentation part 200.3943172 magnetization 41.0591020
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.728798 electrons x Angstroem
Tr[quadrupol] -14418.909036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015539 eV
added-field ion interaction 32.491611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30060E+01 rms(broyden)= 0.30056E+01
rms(prec ) = 0.37526E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6444
2.0451 0.7031 0.7031 0.3522 0.3522 0.1330 0.2224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.12829790
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -401020.88369799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.66612526
PAW double counting = 62730.47559710 -61115.36042897
entropy T*S EENTRO = 0.00425990
eigenvalues EBANDS = -2370.55265433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.51224416 eV
energy without entropy = -378.51650406 energy(sigma->0) = -378.51366413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10080
total energy-change (2. order) : 0.2845223E+01 (-0.2632472E+00)
number of electron 674.0000008 magnetization 55.3778997
augmentation part 200.8861563 magnetization 39.3845708
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.756915 electrons x Angstroem
Tr[quadrupol] -14415.120168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016761 eV
added-field ion interaction 24.711758 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25375E+01 rms(broyden)= 0.25374E+01
rms(prec ) = 0.33297E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5916
2.0595 0.5962 0.5962 0.3937 0.3937 0.3682 0.1338 0.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.34722244
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400935.32238562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.52642755
PAW double counting = 62285.54913726 -60666.64755585
entropy T*S EENTRO = -0.00049681
eigenvalues EBANDS = -2450.12962683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.66702090 eV
energy without entropy = -375.66652408 energy(sigma->0) = -375.66685529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10186
total energy-change (2. order) : 0.1238744E+01 (-0.1257382E+00)
number of electron 674.0000008 magnetization 54.2687408
augmentation part 200.9793499 magnetization 38.7026182
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.709961 electrons x Angstroem
Tr[quadrupol] -14412.315784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014746 eV
added-field ion interaction 18.942277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17057E+01 rms(broyden)= 0.17056E+01
rms(prec ) = 0.20914E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5796
2.0936 0.6042 0.6042 0.6027 0.3775 0.3775 0.1334 0.2116 0.2116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.57975672
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400883.48336413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.59139520
PAW double counting = 62293.04089424 -60674.16764581
entropy T*S EENTRO = -0.01202236
eigenvalues EBANDS = -2492.98754808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.42827725 eV
energy without entropy = -374.41625488 energy(sigma->0) = -374.42426979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10385
total energy-change (2. order) :-0.1832022E+01 (-0.9458832E-01)
number of electron 674.0000008 magnetization 52.3549330
augmentation part 201.0124982 magnetization 36.4751937
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.664347 electrons x Angstroem
Tr[quadrupol] -14409.119600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012912 eV
added-field ion interaction 15.743116 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11077E+01 rms(broyden)= 0.11076E+01
rms(prec ) = 0.11473E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6095
2.0819 0.7034 0.7034 0.6807 0.6807 0.3549 0.3549 0.1335 0.2137 0.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.38242910
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400824.25691008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.76078257
PAW double counting = 62420.49721997 -60802.86908265
entropy T*S EENTRO = -0.00722446
eigenvalues EBANDS = -2546.77777031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.26029890 eV
energy without entropy = -376.25307443 energy(sigma->0) = -376.25789074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10746
total energy-change (2. order) :-0.6071588E+01 (-0.1193032E+00)
number of electron 674.0000008 magnetization 50.0255555
augmentation part 200.9393255 magnetization 34.8703480
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.643480 electrons x Angstroem
Tr[quadrupol] -14408.192488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012114 eV
added-field ion interaction 15.248622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14385E+01 rms(broyden)= 0.14385E+01
rms(prec ) = 0.17198E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6342
1.9165 0.9581 0.9581 0.7703 0.7703 0.3491 0.3491 0.3742 0.1335 0.2117
0.1856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.88873339
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400821.07531426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.34079413
PAW double counting = 62396.40515785 -60778.05414280
entropy T*S EENTRO = -0.01791121
eigenvalues EBANDS = -2552.82946072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33188664 eV
energy without entropy = -382.31397543 energy(sigma->0) = -382.32591624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10991
total energy-change (2. order) :-0.4015017E+01 (-0.1353697E+00)
number of electron 674.0000008 magnetization 47.5246912
augmentation part 200.6350739 magnetization 32.1293436
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.519117 electrons x Angstroem
Tr[quadrupol] -14409.641244
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007884 eV
added-field ion interaction 12.301566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12068E+01 rms(broyden)= 0.12068E+01
rms(prec ) = 0.15052E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6595
1.7076 1.7076 0.7304 0.7304 0.8647 0.7024 0.3535 0.3535 0.1335 0.2412
0.2063 0.1827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.94590721
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400872.87116833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.05082382
PAW double counting = 62243.41308833 -60622.35205040
entropy T*S EENTRO = -0.01199072
eigenvalues EBANDS = -2502.53177007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.34690318 eV
energy without entropy = -386.33491246 energy(sigma->0) = -386.34290627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11142
total energy-change (2. order) :-0.4240839E+01 (-0.1311091E+00)
number of electron 674.0000008 magnetization 44.9146811
augmentation part 200.3700743 magnetization 30.0951981
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.432761 electrons x Angstroem
Tr[quadrupol] -14411.175910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005479 eV
added-field ion interaction 10.255181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96200E+00 rms(broyden)= 0.96198E+00
rms(prec ) = 0.11958E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6761
1.9468 1.9468 0.7049 0.7049 0.8399 0.8399 0.3581 0.3581 0.3423 0.1335
0.2249 0.2097 0.1799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.90192771
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400919.56734716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.12686942
PAW double counting = 62206.88242754 -60584.55404305
entropy T*S EENTRO = -0.01337587
eigenvalues EBANDS = -2456.37445786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.58774229 eV
energy without entropy = -390.57436643 energy(sigma->0) = -390.58328367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.3800264E+01 (-0.9490568E-01)
number of electron 674.0000008 magnetization 42.1315124
augmentation part 200.3166678 magnetization 28.0893425
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.398232 electrons x Angstroem
Tr[quadrupol] -14411.839482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004640 eV
added-field ion interaction 9.436955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84216E+00 rms(broyden)= 0.84215E+00
rms(prec ) = 0.10616E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6932
2.0640 2.0640 0.7411 0.7411 0.8763 0.8763 0.5582 0.3600 0.3600 0.3184
0.1335 0.2248 0.2059 0.1814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.08454070
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400935.58359363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.42974994
PAW double counting = 62222.00576454 -60599.78254915
entropy T*S EENTRO = -0.01324372
eigenvalues EBANDS = -2440.53893233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.38800668 eV
energy without entropy = -394.37476296 energy(sigma->0) = -394.38359210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11213
total energy-change (2. order) :-0.2896909E+01 (-0.8332254E-01)
number of electron 674.0000008 magnetization 38.1583157
augmentation part 200.3821333 magnetization 25.1813485
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.405213 electrons x Angstroem
Tr[quadrupol] -14412.387341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004804 eV
added-field ion interaction 18.065419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86166E+00 rms(broyden)= 0.86165E+00
rms(prec ) = 0.10770E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7125
2.2164 2.2164 0.9628 0.9628 0.7845 0.7845 0.6006 0.3562 0.3562 0.4181
0.1335 0.2883 0.2177 0.2082 0.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.71284029
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400935.18632645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.46512993
PAW double counting = 62222.16818079 -60600.55712867
entropy T*S EENTRO = -0.01242193
eigenvalues EBANDS = -2449.88544653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.28491561 eV
energy without entropy = -397.27249368 energy(sigma->0) = -397.28077497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11923
total energy-change (2. order) :-0.3297282E+01 (-0.1372455E+00)
number of electron 674.0000008 magnetization 34.8067983
augmentation part 200.4669714 magnetization 23.2460954
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.344418 electrons x Angstroem
Tr[quadrupol] -14413.228204
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003470 eV
added-field ion interaction 17.410255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91657E+00 rms(broyden)= 0.91656E+00
rms(prec ) = 0.11540E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7361
2.6416 2.2379 1.0694 1.0694 0.7634 0.7634 0.6051 0.6051 0.3562 0.3562
0.3339 0.1335 0.1810 0.2050 0.2227 0.2343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.05901025
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400942.07867514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.33722495
PAW double counting = 62174.83554508 -60553.55994494
entropy T*S EENTRO = -0.01159083
eigenvalues EBANDS = -2443.17402367
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.58219731 eV
energy without entropy = -400.57060648 energy(sigma->0) = -400.57833370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11657
total energy-change (2. order) :-0.2340313E+01 (-0.9458162E-01)
number of electron 674.0000008 magnetization 30.4712731
augmentation part 200.3677929 magnetization 20.2340839
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.252911 electrons x Angstroem
Tr[quadrupol] -14414.463530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001871 eV
added-field ion interaction 13.539151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86799E+00 rms(broyden)= 0.86798E+00
rms(prec ) = 0.10958E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8055
3.4240 2.4177 1.3216 1.3216 0.7263 0.7263 0.7005 0.7005 0.3574 0.3574
0.4145 0.1335 0.2877 0.2249 0.2056 0.1807 0.1927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.18950535
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400966.09333282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.77711388
PAW double counting = 62107.03488100 -60485.44562879
entropy T*S EENTRO = -0.02132835
eigenvalues EBANDS = -2416.37397714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.92250988 eV
energy without entropy = -402.90118154 energy(sigma->0) = -402.91540044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12301
total energy-change (2. order) :-0.2980183E+01 (-0.1332264E+00)
number of electron 674.0000008 magnetization 28.0888068
augmentation part 200.1261980 magnetization 19.8652219
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.049775 electrons x Angstroem
Tr[quadrupol] -14416.694149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000072 eV
added-field ion interaction 2.367596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80218E+00 rms(broyden)= 0.80217E+00
rms(prec ) = 0.10123E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7997
3.6787 2.4942 1.3927 1.3927 0.7253 0.7253 0.7026 0.7026 0.4361 0.3576
0.3576 0.2841 0.1335 0.2347 0.2036 0.2036 0.1825 0.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.01974878
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -401016.96367055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.66216873
PAW double counting = 61978.36896701 -60355.74757321
entropy T*S EENTRO = -0.02721388
eigenvalues EBANDS = -2356.22537664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.90269279 eV
energy without entropy = -405.87547891 energy(sigma->0) = -405.89362150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11255
total energy-change (2. order) :-0.1363270E+01 (-0.3300685E-01)
number of electron 674.0000008 magnetization 27.2605287
augmentation part 200.0401046 magnetization 20.1899025
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.068440 electrons x Angstroem
Tr[quadrupol] -14418.046135
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000137 eV
added-field ion interaction -3.051221 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75466E+00 rms(broyden)= 0.75465E+00
rms(prec ) = 0.94410E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7644
3.6606 2.4832 1.3865 1.3865 0.7264 0.7264 0.7033 0.7033 0.4412 0.3575
0.3575 0.1335 0.2837 0.2576 0.2124 0.2124 0.1812 0.1897 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.60086768
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -401041.83685611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.55132207
PAW double counting = 61917.84844609 -60294.94422800
entropy T*S EENTRO = -0.02290027
eigenvalues EBANDS = -2326.47287127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.26596284 eV
energy without entropy = -407.24306256 energy(sigma->0) = -407.25832941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10581
total energy-change (2. order) :-0.3452631E+00 (-0.5595184E-02)
number of electron 674.0000008 magnetization 25.8013079
augmentation part 200.0283670 magnetization 19.1006016
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.105857 electrons x Angstroem
Tr[quadrupol] -14418.511095
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000328 eV
added-field ion interaction -4.719388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73352E+00 rms(broyden)= 0.73351E+00
rms(prec ) = 0.91394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7551
3.6898 2.4889 1.3869 1.3869 0.7236 0.7236 0.7030 0.7030 0.3395 0.3395
0.4319 0.3574 0.3574 0.1335 0.2864 0.2536 0.2177 0.2085 0.1811 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.93250929
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -401048.61835115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.26014427
PAW double counting = 61900.58022541 -60277.65285621
entropy T*S EENTRO = -0.02088069
eigenvalues EBANDS = -2318.10227387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.61122598 eV
energy without entropy = -407.59034529 energy(sigma->0) = -407.60426575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11234
total energy-change (2. order) :-0.7084257E+00 (-0.9830988E-02)
number of electron 674.0000008 magnetization 23.5550911
augmentation part 200.0126979 magnetization 17.5064952
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.164571 electrons x Angstroem
Tr[quadrupol] -14419.247421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000792 eV
added-field ion interaction -7.336962 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71409E+00 rms(broyden)= 0.71409E+00
rms(prec ) = 0.88048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7758
3.7854 2.4801 1.3811 1.3811 0.7732 0.7732 0.7275 0.7275 0.7028 0.7028
0.4460 0.3574 0.3574 0.1335 0.2915 0.2915 0.2200 0.2082 0.1918 0.1817
0.1782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.31447137
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -401058.26702610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.64099120
PAW double counting = 61872.98973950 -60250.04784042
entropy T*S EENTRO = -0.01828452
eigenvalues EBANDS = -2305.94195969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.31965167 eV
energy without entropy = -408.30136715 energy(sigma->0) = -408.31355683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12081
total energy-change (2. order) :-0.1023983E+01 (-0.1610817E-01)
number of electron 674.0000008 magnetization 20.0617786
augmentation part 199.9943064 magnetization 15.0173535
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.244349 electrons x Angstroem
Tr[quadrupol] -14420.271910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001747 eV
added-field ion interaction -10.893679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68819E+00 rms(broyden)= 0.68818E+00
rms(prec ) = 0.83754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8219
4.0077 2.4983 1.3938 1.3938 1.3597 1.3597 0.7391 0.7391 0.7011 0.7011
0.5050 0.3573 0.3573 0.3300 0.1335 0.2925 0.2320 0.2283 0.2060 0.1896
0.1806 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.75679931
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -401070.40507186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.73279700
PAW double counting = 61837.90040678 -60214.98078836
entropy T*S EENTRO = -0.01643845
eigenvalues EBANDS = -2290.34159583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.34363444 eV
energy without entropy = -409.32719599 energy(sigma->0) = -409.33815496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12722
total energy-change (2. order) :-0.1208456E+01 (-0.2345632E-01)
number of electron 674.0000008 magnetization 15.1252387
augmentation part 199.9747814 magnetization 11.5063031
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.352420 electrons x Angstroem
Tr[quadrupol] -14421.623622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003634 eV
added-field ion interaction -13.608798 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66334E+00 rms(broyden)= 0.66334E+00
rms(prec ) = 0.80484E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9122
4.8957 2.4481 2.2211 2.2211 1.2851 1.2851 0.7394 0.7394 0.6980 0.6980
0.4967 0.4967 0.3573 0.3573 0.3981 0.1335 0.2900 0.2507 0.2219 0.2069
0.1810 0.1897 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.03979438
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -401083.47114040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.67865153
PAW double counting = 61788.43416048 -60165.50535647
entropy T*S EENTRO = -0.01103776
eigenvalues EBANDS = -2274.72741871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.55208998 eV
energy without entropy = -410.54105222 energy(sigma->0) = -410.54841072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13232
total energy-change (2. order) :-0.1348351E+01 (-0.2833794E-01)
number of electron 674.0000008 magnetization 9.1991195
augmentation part 199.9617049 magnetization 7.0169032
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.484498 electrons x Angstroem
Tr[quadrupol] -14423.460432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006867 eV
added-field ion interaction -17.263438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60058E+00 rms(broyden)= 0.60058E+00
rms(prec ) = 0.73478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0573
8.7453 2.3354 2.3354 2.1340 1.2261 1.2261 0.7397 0.7397 0.7823 0.7028
0.7028 0.6150 0.3573 0.3573 0.4019 0.3390 0.1335 0.2902 0.2435 0.2223
0.2069 0.1809 0.1896 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.38192017
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -401098.29563197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.43520180
PAW double counting = 61739.45601076 -60116.58968766
entropy T*S EENTRO = 0.01087212
eigenvalues EBANDS = -2256.30938284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.90044064 eV
energy without entropy = -411.91131277 energy(sigma->0) = -411.90406468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13664
total energy-change (2. order) :-0.1497704E+01 (-0.3232315E-01)
number of electron 674.0000008 magnetization 7.5930954
augmentation part 199.9804740 magnetization 6.3240412
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.596701 electrons x Angstroem
Tr[quadrupol] -14425.772045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010416 eV
added-field ion interaction -21.261400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49964E+00 rms(broyden)= 0.49963E+00
rms(prec ) = 0.56306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1265
11.2513 2.2187 2.2187 2.0340 1.2736 1.2736 0.7411 0.7411 0.8939 0.7373
0.7373 0.5797 0.5014 0.3573 0.3573 0.3648 0.1335 0.2906 0.2551 0.2327
0.2223 0.2069 0.1809 0.1896 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.38040897
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -401119.37144584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.97221611
PAW double counting = 61715.85563104 -60093.30255050
entropy T*S EENTRO = 0.00902946
eigenvalues EBANDS = -2230.95169074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.39814452 eV
energy without entropy = -413.40717397 energy(sigma->0) = -413.40115434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12171
total energy-change (2. order) :-0.7515061E+00 (-0.1179426E-01)
number of electron 674.0000008 magnetization 5.8880401
augmentation part 199.9858260 magnetization 4.8606994
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.606428 electrons x Angstroem
Tr[quadrupol] -14426.690467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010759 eV
added-field ion interaction -17.989287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38052E+00 rms(broyden)= 0.38051E+00
rms(prec ) = 0.40727E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2166
14.1488 2.1211 2.1211 1.9723 1.4198 1.4198 0.7422 0.7422 0.8731 0.8731
0.6778 0.6778 0.6152 0.3573 0.3573 0.3749 0.3255 0.1335 0.2895 0.2451
0.2222 0.2069 0.1895 0.1809 0.1696 0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.65217987
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -401126.36990170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22665171
PAW double counting = 61716.75874936 -60094.32669817
entropy T*S EENTRO = 0.00560202
eigenvalues EBANDS = -2227.10649071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.14965064 eV
energy without entropy = -414.15525266 energy(sigma->0) = -414.15151798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11865
total energy-change (2. order) :-0.8273764E+00 (-0.1112131E-01)
number of electron 674.0000008 magnetization 3.8363787
augmentation part 199.9989291 magnetization 3.0889896
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.627851 electrons x Angstroem
Tr[quadrupol] -14427.444505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011532 eV
added-field ion interaction -16.751515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32249E+00 rms(broyden)= 0.32248E+00
rms(prec ) = 0.36921E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2856
16.3805 2.0268 2.0268 1.9624 1.5947 1.5947 1.0111 1.0111 0.7412 0.7412
0.6605 0.6605 0.5896 0.5125 0.3573 0.3573 0.3801 0.1335 0.2987 0.2921
0.2427 0.2223 0.2069 0.1809 0.1897 0.1705 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.88917817
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -401129.58611772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.44348151
PAW double counting = 61708.90856224 -60086.54351804
entropy T*S EENTRO = 0.00828505
eigenvalues EBANDS = -2225.10715521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.97702703 eV
energy without entropy = -414.98531208 energy(sigma->0) = -414.97978871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11403
total energy-change (2. order) :-0.3234091E+00 (-0.7026872E-02)
number of electron 674.0000008 magnetization 2.6786972
augmentation part 200.0228686 magnetization 2.2769702
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.681052 electrons x Angstroem
Tr[quadrupol] -14428.013187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013569 eV
added-field ion interaction -16.138957 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30699E+00 rms(broyden)= 0.30699E+00
rms(prec ) = 0.35859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3454
18.2476 2.1362 2.1362 1.9193 1.6394 1.6394 1.1817 1.1817 0.7406 0.7406
0.6972 0.6972 0.6205 0.5781 0.3573 0.3573 0.3886 0.3406 0.1335 0.2914
0.2710 0.2400 0.2222 0.2069 0.1809 0.1897 0.1704 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.49969902
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -401126.33206346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.06150219
PAW double counting = 61697.90206117 -60075.60810830
entropy T*S EENTRO = 0.00469129
eigenvalues EBANDS = -2228.83847502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30043613 eV
energy without entropy = -415.30512742 energy(sigma->0) = -415.30199989
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11181
total energy-change (2. order) :-0.3793057E+00 (-0.5615716E-02)
number of electron 674.0000008 magnetization 2.7387835
augmentation part 200.0311238 magnetization 2.5500911
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.712337 electrons x Angstroem
Tr[quadrupol] -14428.032673
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014845 eV
added-field ion interaction -16.880334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25972E+00 rms(broyden)= 0.25971E+00
rms(prec ) = 0.29728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3731
19.4178 2.3298 2.3298 1.7606 1.6735 1.6735 1.2947 1.2947 0.7410 0.7410
0.7112 0.7112 0.6711 0.5204 0.5204 0.3573 0.3573 0.3724 0.1335 0.3063
0.2885 0.2484 0.2223 0.2292 0.2069 0.1809 0.1897 0.1703 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.75704694
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -401115.93354378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.56110608
PAW double counting = 61716.83666265 -60094.76149516
entropy T*S EENTRO = 0.00592364
eigenvalues EBANDS = -2238.15569913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67974178 eV
energy without entropy = -415.68566542 energy(sigma->0) = -415.68171632
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10847
total energy-change (2. order) :-0.6427079E+00 (-0.3466443E-02)
number of electron 674.0000008 magnetization 2.8536511
augmentation part 200.0392175 magnetization 2.6182302
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.686818 electrons x Angstroem
Tr[quadrupol] -14426.601582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013800 eV
added-field ion interaction -38.816898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22412E+00 rms(broyden)= 0.22411E+00
rms(prec ) = 0.25501E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3747
20.1572 2.3579 2.3579 1.8886 1.8886 1.4788 1.3185 1.3185 0.7413 0.7413
0.7443 0.7443 0.6720 0.5703 0.5703 0.3573 0.3573 0.3750 0.3315 0.1335
0.2869 0.2764 0.2425 0.2223 0.2069 0.1809 0.1896 0.1949 0.1702 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.82152686
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -401100.12512361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.81778573
PAW double counting = 61749.48739709 -60127.64321301
entropy T*S EENTRO = 0.00419125
eigenvalues EBANDS = -2231.69527099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32244970 eV
energy without entropy = -416.32664095 energy(sigma->0) = -416.32384679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10452
total energy-change (2. order) :-0.3175933E+00 (-0.1457147E-02)
number of electron 674.0000008 magnetization 2.6212124
augmentation part 200.0557148 magnetization 2.3509883
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.654628 electrons x Angstroem
Tr[quadrupol] -14426.556527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012537 eV
added-field ion interaction -25.278592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18992E+00 rms(broyden)= 0.18992E+00
rms(prec ) = 0.21745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3747
20.9375 2.1994 2.1994 2.0552 2.0552 1.3985 1.3985 1.3832 0.7414 0.7414
0.8085 0.8085 0.6148 0.6148 0.6286 0.3573 0.3573 0.4159 0.3782 0.1335
0.3046 0.2912 0.2479 0.2363 0.2223 0.2068 0.1897 0.1809 0.1647 0.1699
0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.36109627
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -401083.59727519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.40810173
PAW double counting = 61772.56577228 -60150.89412891
entropy T*S EENTRO = 0.00414442
eigenvalues EBANDS = -2261.49801057
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64004300 eV
energy without entropy = -416.64418741 energy(sigma->0) = -416.64142447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10400
total energy-change (2. order) :-0.1217815E+00 (-0.9705280E-03)
number of electron 674.0000008 magnetization 1.9634317
augmentation part 200.0834168 magnetization 1.7291420
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.590411 electrons x Angstroem
Tr[quadrupol] -14425.331093
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010198 eV
added-field ion interaction -35.129826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17108E+00 rms(broyden)= 0.17108E+00
rms(prec ) = 0.20918E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3931
22.0132 2.3388 2.3388 1.8858 1.8858 1.5362 1.5362 1.4106 0.8828 0.8828
0.7411 0.7411 0.6636 0.6636 0.5512 0.5512 0.3573 0.3573 0.3856 0.3503
0.1335 0.2984 0.2878 0.2480 0.2361 0.2222 0.2069 0.1897 0.1809 0.1710
0.1647 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.51220192
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -401062.32436547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.17131319
PAW double counting = 61788.66152881 -60167.13478399
entropy T*S EENTRO = 0.00336282
eigenvalues EBANDS = -2272.66133877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76182451 eV
energy without entropy = -416.76518733 energy(sigma->0) = -416.76294545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10578
total energy-change (2. order) : 0.8762609E-02 (-0.8346578E-03)
number of electron 674.0000008 magnetization 1.4912399
augmentation part 200.1123920 magnetization 1.3786750
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.546004 electrons x Angstroem
Tr[quadrupol] -14424.500621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008722 eV
added-field ion interaction -37.374749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14808E+00 rms(broyden)= 0.14807E+00
rms(prec ) = 0.18658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3870
22.4992 2.4449 2.4449 1.8883 1.8883 1.5165 1.5165 1.4796 0.9168 0.9168
0.7408 0.7408 0.6847 0.6847 0.5352 0.5352 0.3573 0.3573 0.4380 0.3644
0.1335 0.3278 0.2908 0.2908 0.2445 0.2223 0.2308 0.2069 0.1897 0.1809
0.1708 0.1649 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.26875482
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -401041.32594762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.05477268
PAW double counting = 61793.45433625 -60172.01282182
entropy T*S EENTRO = 0.00277351
eigenvalues EBANDS = -2291.20518670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75306190 eV
energy without entropy = -416.75583541 energy(sigma->0) = -416.75398641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10571
total energy-change (2. order) :-0.1804305E-01 (-0.5463529E-03)
number of electron 674.0000008 magnetization 1.3327567
augmentation part 200.1319763 magnetization 1.2990102
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.520826 electrons x Angstroem
Tr[quadrupol] -14423.973147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007936 eV
added-field ion interaction -35.651319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12403E+00 rms(broyden)= 0.12403E+00
rms(prec ) = 0.15371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3682
22.5553 2.4752 2.4752 1.8965 1.8965 1.5571 1.5059 1.5059 0.9578 0.9578
0.7406 0.7406 0.6963 0.6963 0.5974 0.5221 0.5221 0.3573 0.3573 0.3864
0.3814 0.3028 0.2910 0.1335 0.2449 0.2379 0.2069 0.2225 0.2251 0.1897
0.1809 0.1707 0.1649 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.99297016
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -401024.53309090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.94167955
PAW double counting = 61794.30438496 -60172.89828920
entropy T*S EENTRO = 0.00277003
eigenvalues EBANDS = -2309.59178654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77110495 eV
energy without entropy = -416.77387498 energy(sigma->0) = -416.77202829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10857
total energy-change (2. order) :-0.9106599E-01 (-0.4507597E-03)
number of electron 674.0000008 magnetization 1.5737434
augmentation part 200.1432706 magnetization 1.5488759
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.491032 electrons x Angstroem
Tr[quadrupol] -14423.362637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007054 eV
added-field ion interaction -33.611832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10464E+00 rms(broyden)= 0.10464E+00
rms(prec ) = 0.12531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3563
22.3345 2.5598 2.5598 1.8649 1.8649 1.7794 1.4964 1.4964 1.0836 1.0836
0.7410 0.7410 0.7383 0.7383 0.6329 0.6018 0.6018 0.3573 0.3573 0.4569
0.3759 0.3298 0.2896 0.2896 0.1335 0.2449 0.2351 0.2223 0.2069 0.1897
0.1809 0.1786 0.1705 0.1649 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.03333915
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -401008.35522234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78103595
PAW double counting = 61796.65337991 -60175.25808268
entropy T*S EENTRO = 0.00179737
eigenvalues EBANDS = -2327.72867528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86217094 eV
energy without entropy = -416.86396831 energy(sigma->0) = -416.86277007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12145
total energy-change (2. order) :-0.1606948E+00 (-0.1067820E-02)
number of electron 674.0000008 magnetization 1.6810878
augmentation part 200.1494789 magnetization 1.5577078
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.425698 electrons x Angstroem
Tr[quadrupol] -14422.155617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005302 eV
added-field ion interaction -27.869559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75277E-01 rms(broyden)= 0.75275E-01
rms(prec ) = 0.81692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3573
22.2942 2.7025 2.7025 2.2346 1.8921 1.8921 1.4988 1.4988 1.1115 1.1115
0.7411 0.7411 0.7937 0.7937 0.6234 0.6234 0.5800 0.5800 0.3573 0.3573
0.3940 0.3707 0.1335 0.3133 0.2854 0.2854 0.2438 0.2348 0.2222 0.2069
0.1897 0.1809 0.1730 0.1702 0.1648 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.77736477
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400978.23812253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53144539
PAW double counting = 61804.39219961 -60182.97922859
entropy T*S EENTRO = 0.00167784
eigenvalues EBANDS = -2363.51845921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02286574 eV
energy without entropy = -417.02454359 energy(sigma->0) = -417.02342502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12133
total energy-change (2. order) :-0.6364037E-01 (-0.1031403E-02)
number of electron 674.0000008 magnetization 1.4849417
augmentation part 200.1624575 magnetization 1.2876306
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.347220 electrons x Angstroem
Tr[quadrupol] -14420.764620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003527 eV
added-field ion interaction -20.659808 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59403E-01 rms(broyden)= 0.59401E-01
rms(prec ) = 0.61105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3580
22.4495 2.8125 2.6594 2.6594 1.9267 1.9267 1.5208 1.5208 1.1239 1.1239
0.7411 0.7411 0.8218 0.8218 0.6054 0.6054 0.6188 0.6188 0.5399 0.3573
0.3573 0.3725 0.3638 0.1335 0.3063 0.2892 0.2781 0.2438 0.2223 0.2344
0.2069 0.1897 0.1809 0.1725 0.1701 0.1648 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.98889006
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400941.63734475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36705224
PAW double counting = 61808.99790595 -60187.55470948
entropy T*S EENTRO = 0.00161643
eigenvalues EBANDS = -2407.26017354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08650612 eV
energy without entropy = -417.08812255 energy(sigma->0) = -417.08704493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11128
total energy-change (2. order) :-0.7667097E-01 (-0.4276581E-03)
number of electron 674.0000008 magnetization 1.2993433
augmentation part 200.1823563 magnetization 1.1114245
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.300266 electrons x Angstroem
Tr[quadrupol] -14419.969802
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002638 eV
added-field ion interaction -15.178348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53426E-01 rms(broyden)= 0.53424E-01
rms(prec ) = 0.58340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3751
22.4266 4.3589 2.5624 2.5624 1.9523 1.9523 1.4901 1.4901 1.2152 0.9587
0.9587 0.7410 0.7410 0.7599 0.7599 0.6832 0.6832 0.6156 0.6156 0.3573
0.3573 0.3906 0.3686 0.1335 0.3192 0.2920 0.2920 0.2642 0.2439 0.2222
0.2344 0.2069 0.1897 0.1809 0.1724 0.1701 0.1648 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.47123929
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400918.45443864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22051191
PAW double counting = 61807.75349580 -60186.32166236
entropy T*S EENTRO = 0.00166557
eigenvalues EBANDS = -2435.84424563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16317709 eV
energy without entropy = -417.16484266 energy(sigma->0) = -417.16373228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12237
total energy-change (2. order) :-0.4668094E-01 (-0.9607826E-03)
number of electron 674.0000008 magnetization 1.2600067
augmentation part 200.2096672 magnetization 1.0664301
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.217303 electrons x Angstroem
Tr[quadrupol] -14418.510173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001381 eV
added-field ion interaction -9.039564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66172E-01 rms(broyden)= 0.66171E-01
rms(prec ) = 0.79933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3795
22.2518 5.5428 2.4828 2.4828 1.9741 1.9741 1.4376 1.4376 1.2172 1.1139
1.1139 0.7410 0.7410 0.7706 0.7706 0.6992 0.6992 0.6021 0.6021 0.3573
0.3573 0.4581 0.3745 0.3745 0.1335 0.3096 0.2879 0.2879 0.2534 0.2442
0.2223 0.2343 0.2069 0.1897 0.1809 0.1724 0.1701 0.1648 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.61127953
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400882.40127304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07576724
PAW double counting = 61813.36340270 -60192.00869997
entropy T*S EENTRO = 0.00154448
eigenvalues EBANDS = -2477.86213595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20985803 eV
energy without entropy = -417.21140251 energy(sigma->0) = -417.21037285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11430
total energy-change (2. order) :-0.2657292E-01 (-0.4790655E-03)
number of electron 674.0000008 magnetization 0.9887197
augmentation part 200.2203681 magnetization 0.7756025
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.154397 electrons x Angstroem
Tr[quadrupol] -14417.391195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000697 eV
added-field ion interaction -5.962084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77926E-01 rms(broyden)= 0.77925E-01
rms(prec ) = 0.95194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3984
22.2243 6.8714 2.3347 2.3347 2.0080 2.0080 1.3672 1.3672 1.3785 1.3785
1.1852 0.8935 0.8935 0.7411 0.7411 0.6856 0.6856 0.6134 0.6134 0.5554
0.3573 0.3573 0.4092 0.3701 0.3501 0.1335 0.3046 0.2902 0.2843 0.2453
0.2453 0.2342 0.2223 0.2069 0.1897 0.1809 0.1724 0.1701 0.1648 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.68944449
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400858.17880678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00040611
PAW double counting = 61825.22802162 -60203.96626128
entropy T*S EENTRO = 0.00115589
eigenvalues EBANDS = -2505.02064797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23643094 eV
energy without entropy = -417.23758684 energy(sigma->0) = -417.23681624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11291
total energy-change (2. order) :-0.1237216E+00 (-0.4056612E-03)
number of electron 674.0000008 magnetization 0.4047640
augmentation part 200.2250028 magnetization 0.2320335
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.107823 electrons x Angstroem
Tr[quadrupol] -14416.556031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000340 eV
added-field ion interaction -3.520205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76056E-01 rms(broyden)= 0.76055E-01
rms(prec ) = 0.91951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4376
22.8529 8.0519 2.3222 2.3222 2.0068 2.0068 1.7443 1.4554 1.4554 1.3833
1.1491 0.9638 0.9638 0.7410 0.7410 0.7077 0.7077 0.6256 0.6256 0.5599
0.5599 0.3573 0.3573 0.3822 0.3713 0.1335 0.3302 0.3019 0.2884 0.2791
0.2069 0.2223 0.2434 0.2434 0.2344 0.1897 0.1809 0.1724 0.1701 0.1648
0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.13168049
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400839.69502503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85083338
PAW double counting = 61838.85201412 -60217.70778442
entropy T*S EENTRO = 0.00065685
eigenvalues EBANDS = -2525.80278492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36015255 eV
energy without entropy = -417.36080939 energy(sigma->0) = -417.36037150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11201
total energy-change (2. order) :-0.8871272E-01 (-0.3482639E-03)
number of electron 674.0000008 magnetization -0.0425541
augmentation part 200.2310226 magnetization -0.0981359
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.101579 electrons x Angstroem
Tr[quadrupol] -14416.327004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000302 eV
added-field ion interaction -3.013266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54727E-01 rms(broyden)= 0.54726E-01
rms(prec ) = 0.63705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4400
23.2998 8.2159 2.4328 2.4328 1.9917 1.9917 1.8739 1.4740 1.4740 1.2703
1.2703 1.0098 1.0098 0.7410 0.7410 0.7338 0.7338 0.6233 0.6233 0.6050
0.5518 0.3573 0.3573 0.4233 0.3735 0.3735 0.1335 0.3100 0.2961 0.2879
0.2735 0.2069 0.2223 0.2425 0.2425 0.2342 0.1897 0.1809 0.1724 0.1701
0.1648 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.63865801
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400833.74530307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75503188
PAW double counting = 61838.26090227 -60217.16234271
entropy T*S EENTRO = 0.00042298
eigenvalues EBANDS = -2532.20649160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44886527 eV
energy without entropy = -417.44928825 energy(sigma->0) = -417.44900626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11305
total energy-change (2. order) :-0.3700406E-01 (-0.3006436E-03)
number of electron 674.0000008 magnetization -0.1229769
augmentation part 200.2321682 magnetization -0.0834477
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.117112 electrons x Angstroem
Tr[quadrupol] -14416.469199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000401 eV
added-field ion interaction -3.474050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37542E-01 rms(broyden)= 0.37541E-01
rms(prec ) = 0.39994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4352
23.2814 8.3801 2.3632 2.3632 2.3320 1.9991 1.9991 1.4849 1.4849 1.1998
1.1998 1.1521 1.1521 0.7410 0.7410 0.7543 0.7543 0.6128 0.6128 0.6079
0.5976 0.5976 0.3573 0.3573 0.3907 0.3729 0.3479 0.1335 0.3058 0.2901
0.2901 0.2656 0.2069 0.2223 0.2436 0.2342 0.2405 0.1897 0.1809 0.1724
0.1701 0.1648 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.17777445
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400836.64280713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72632655
PAW double counting = 61832.64380981 -60211.53831835
entropy T*S EENTRO = 0.00083012
eigenvalues EBANDS = -2528.86374175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48586934 eV
energy without entropy = -417.48669946 energy(sigma->0) = -417.48614604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11031
total energy-change (2. order) :-0.3467854E-01 (-0.2052322E-03)
number of electron 674.0000008 magnetization -0.0591247
augmentation part 200.2268755 magnetization -0.0039083
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.127861 electrons x Angstroem
Tr[quadrupol] -14416.508185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000478 eV
added-field ion interaction -3.792929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31015E-01 rms(broyden)= 0.31014E-01
rms(prec ) = 0.33093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4326
23.1406 8.7500 2.6444 2.3137 2.3137 2.0106 2.0106 1.5064 1.5064 1.3664
1.3664 1.1289 1.1289 0.7410 0.7410 0.7872 0.7872 0.6391 0.6391 0.6273
0.6273 0.5966 0.3573 0.3573 0.4227 0.3712 0.3712 0.3310 0.1335 0.2990
0.2917 0.2820 0.2572 0.2069 0.2223 0.2436 0.2342 0.2391 0.1897 0.1809
0.1724 0.1701 0.1648 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.85881780
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400839.04113095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70843858
PAW double counting = 61832.13772406 -60211.01936380
entropy T*S EENTRO = 0.00075724
eigenvalues EBANDS = -2526.17604778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52054788 eV
energy without entropy = -417.52130511 energy(sigma->0) = -417.52080029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11273
total energy-change (2. order) :-0.3658580E-01 (-0.1732358E-03)
number of electron 674.0000008 magnetization -0.1212904
augmentation part 200.2190356 magnetization -0.0829803
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.137066 electrons x Angstroem
Tr[quadrupol] -14416.492721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000550 eV
added-field ion interaction -4.065989 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24803E-01 rms(broyden)= 0.24802E-01
rms(prec ) = 0.26953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4251
23.3567 6.9606 2.9351 2.1012 2.1012 2.1860 1.4422 1.4422 1.3878 1.3878
0.8704 0.6767 0.6767 0.7297 0.7297 0.6467 0.6467 0.6281 0.6281 0.4135
0.4135 0.3793 0.3655 0.3655 0.1359 0.1648 0.1660 0.1700 0.1725 0.1831
0.1902 0.3103 0.2928 0.2895 0.2764 0.2193 0.2337 0.2371 0.2470 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.58568660
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400840.63021056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68721094
PAW double counting = 61833.67451471 -60212.54310305
entropy T*S EENTRO = 0.00084904
eigenvalues EBANDS = -2524.34233833
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55713368 eV
energy without entropy = -417.55798272 energy(sigma->0) = -417.55741669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12035
total energy-change (2. order) : 0.2835486E-01 (-0.2270895E-03)
number of electron 674.0000008 magnetization -0.0417050
augmentation part 200.2080287 magnetization 0.0142150
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.186058 electrons x Angstroem
Tr[quadrupol] -14417.075665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001013 eV
added-field ion interaction -6.074415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16011E-01 rms(broyden)= 0.16008E-01
rms(prec ) = 0.18631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4376
23.2309 8.1854 2.9560 2.1120 2.1120 1.9880 1.5460 1.5460 1.3985 1.3985
1.0652 0.7535 0.7535 0.7418 0.7418 0.6495 0.6495 0.6277 0.5533 0.5235
0.4138 0.3723 0.3723 0.3760 0.1417 0.3433 0.1648 0.1659 0.1700 0.1726
0.1831 0.1902 0.3098 0.2931 0.2890 0.2738 0.2193 0.2324 0.2352 0.2442
0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.57679739
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400856.23532654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76488049
PAW double counting = 61823.12675558 -60201.91801882
entropy T*S EENTRO = 0.00123917
eigenvalues EBANDS = -2506.85536307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52877882 eV
energy without entropy = -417.53001800 energy(sigma->0) = -417.52919188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11002
total energy-change (2. order) :-0.3941336E-01 (-0.8263529E-04)
number of electron 674.0000008 magnetization 0.0211420
augmentation part 200.2038674 magnetization 0.0520043
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.189341 electrons x Angstroem
Tr[quadrupol] -14416.919237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001049 eV
added-field ion interaction -6.746538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89832E-02 rms(broyden)= 0.89823E-02
rms(prec ) = 0.96757E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4623
23.1232 9.6391 2.9575 2.1195 2.1195 1.7148 1.7148 1.7865 1.3897 1.3897
1.3491 0.9475 0.7957 0.7957 0.7591 0.6451 0.6451 0.6357 0.5691 0.5691
0.4088 0.3778 0.3778 0.3667 0.3667 0.1426 0.3280 0.1648 0.1659 0.1700
0.1726 0.1831 0.1902 0.3082 0.2895 0.2895 0.2733 0.2193 0.2332 0.2356
0.2444 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.90463886
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400854.94208454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72983382
PAW double counting = 61822.81474107 -60201.58629695
entropy T*S EENTRO = 0.00122229
eigenvalues EBANDS = -2507.50050371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56819218 eV
energy without entropy = -417.56941447 energy(sigma->0) = -417.56859961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11121
total energy-change (2. order) :-0.5270833E-01 (-0.6670891E-04)
number of electron 674.0000008 magnetization 0.0179809
augmentation part 200.2001102 magnetization 0.0275309
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.191962 electrons x Angstroem
Tr[quadrupol] -14416.477671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001078 eV
added-field ion interaction -13.140060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57298E-02 rms(broyden)= 0.57293E-02
rms(prec ) = 0.62997E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4765
23.1211 10.5109 2.9189 2.1255 2.1255 1.8664 1.8664 1.9697 1.3817 1.3817
1.2453 1.2453 0.8160 0.8160 0.7588 0.6434 0.6434 0.6376 0.5749 0.5749
0.5344 0.3810 0.3810 0.3895 0.3689 0.3689 0.1480 0.1649 0.1659 0.1700
0.1727 0.1831 0.1903 0.3147 0.3059 0.2904 0.2886 0.2720 0.2192 0.2330
0.2353 0.2441 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.51108727
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400853.92407953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67934964
PAW double counting = 61822.25739406 -60201.01214609
entropy T*S EENTRO = 0.00117597
eigenvalues EBANDS = -2502.14393881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62090052 eV
energy without entropy = -417.62207648 energy(sigma->0) = -417.62129251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9904
total energy-change (2. order) :-0.2462577E-01 (-0.1724146E-04)
number of electron 674.0000008 magnetization 0.0141717
augmentation part 200.1998066 magnetization 0.0200121
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.200543 electrons x Angstroem
Tr[quadrupol] -14416.655349
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001177 eV
added-field ion interaction -10.137389 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68006E-02 rms(broyden)= 0.68000E-02
rms(prec ) = 0.90594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4775
23.1038 11.0378 2.8938 2.1245 2.1245 2.1121 1.9647 1.9647 1.4109 1.4109
1.3122 1.3122 0.8208 0.8208 0.7611 0.6397 0.6397 0.6861 0.6145 0.5637
0.5637 0.4329 0.3990 0.3680 0.3680 0.3756 0.3506 0.1487 0.1649 0.1658
0.1700 0.1727 0.1831 0.1903 0.3131 0.3039 0.2881 0.2881 0.2718 0.2192
0.2330 0.2353 0.2441 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.51365994
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400854.31485025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65388254
PAW double counting = 61821.13831091 -60199.88645453
entropy T*S EENTRO = 0.00114589
eigenvalues EBANDS = -2504.76147776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64552629 eV
energy without entropy = -417.64667218 energy(sigma->0) = -417.64590825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8968
total energy-change (2. order) :-0.1066886E-01 (-0.7931609E-05)
number of electron 674.0000008 magnetization -0.0201388
augmentation part 200.2001138 magnetization -0.0166384
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.208291 electrons x Angstroem
Tr[quadrupol] -14416.780257
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001269 eV
added-field ion interaction -8.664669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68417E-02 rms(broyden)= 0.68415E-02
rms(prec ) = 0.96876E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3579
19.3497 8.3875 2.1626 2.1626 2.3323 2.3323 1.8581 1.4125 1.1814 1.1266
1.1266 0.8453 0.6954 0.6954 0.6885 0.6885 0.5651 0.5651 0.5807 0.4591
0.4002 0.3723 0.3665 0.3270 0.1622 0.1660 0.1660 0.1682 0.1737 0.1894
0.2057 0.3097 0.2947 0.2857 0.2857 0.2721 0.2441 0.2441 0.2332 0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.98628721
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400855.29106545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64366347
PAW double counting = 61820.35997316 -60199.10590378
entropy T*S EENTRO = 0.00116845
eigenvalues EBANDS = -2505.26057518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65619515 eV
energy without entropy = -417.65736359 energy(sigma->0) = -417.65658463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8304
total energy-change (2. order) :-0.4502086E-03 (-0.4136476E-05)
number of electron 674.0000008 magnetization -0.0299550
augmentation part 200.2010112 magnetization -0.0199850
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.214192 electrons x Angstroem
Tr[quadrupol] -14416.904241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001342 eV
added-field ion interaction -8.271072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35698E-02 rms(broyden)= 0.35693E-02
rms(prec ) = 0.42093E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3662
19.3439 8.9877 2.4440 2.4440 2.1121 2.1121 1.9064 1.6312 1.2115 1.1373
1.1373 0.9683 0.7154 0.7154 0.6961 0.6961 0.6354 0.6004 0.5129 0.4930
0.4930 0.1299 0.3874 0.3736 0.3609 0.1727 0.1693 0.1650 0.1661 0.1907
0.2054 0.3240 0.3076 0.2890 0.2851 0.2737 0.2637 0.2443 0.2443 0.2325
0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.37981128
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400857.09626817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64577843
PAW double counting = 61819.60433272 -60198.35043507
entropy T*S EENTRO = 0.00121657
eigenvalues EBANDS = -2503.85133810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65664535 eV
energy without entropy = -417.65786192 energy(sigma->0) = -417.65705088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7924
total energy-change (2. order) :-0.3357996E-02 (-0.3677111E-05)
number of electron 674.0000008 magnetization -0.0254663
augmentation part 200.2010621 magnetization -0.0151365
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.219758 electrons x Angstroem
Tr[quadrupol] -14416.587644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001413 eV
added-field ion interaction -15.698439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33191E-02 rms(broyden)= 0.33187E-02
rms(prec ) = 0.36346E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3752
19.4308 9.5913 2.5225 2.5225 2.1743 2.1743 1.9526 1.6834 1.3305 1.0865
1.0865 1.0532 0.7128 0.7128 0.7970 0.6704 0.6704 0.6132 0.5337 0.5337
0.5406 0.1065 0.3985 0.3816 0.3653 0.3653 0.1648 0.1660 0.1693 0.1725
0.1904 0.2054 0.3179 0.3073 0.2890 0.2845 0.2325 0.2356 0.2513 0.2442
0.2442 0.2723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.95237401
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400858.32047445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64442231
PAW double counting = 61819.31130582 -60198.05840594
entropy T*S EENTRO = 0.00124938
eigenvalues EBANDS = -2495.20073146
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66000335 eV
energy without entropy = -417.66125273 energy(sigma->0) = -417.66041981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7525
total energy-change (2. order) :-0.1203976E-02 (-0.2566228E-05)
number of electron 674.0000008 magnetization -0.0108143
augmentation part 200.2007625 magnetization -0.0021475
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.224308 electrons x Angstroem
Tr[quadrupol] -14416.478921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001472 eV
added-field ion interaction -18.700434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21140E-02 rms(broyden)= 0.21136E-02
rms(prec ) = 0.22186E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3825
19.4600 10.0834 2.7395 2.5718 2.1870 2.1870 2.0621 1.7753 1.3117 1.1251
1.0621 1.0621 0.9559 0.6925 0.6925 0.6539 0.6539 0.6112 0.5823 0.5823
0.5669 0.5068 0.1146 0.3919 0.3698 0.3698 0.3380 0.1726 0.1694 0.1660
0.1648 0.1904 0.2050 0.3157 0.3042 0.2890 0.2856 0.2721 0.2322 0.2357
0.2478 0.2442 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.95031963
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400859.22563761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64547500
PAW double counting = 61819.03287480 -60197.77786679
entropy T*S EENTRO = 0.00125515
eigenvalues EBANDS = -2491.29788449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66120733 eV
energy without entropy = -417.66246248 energy(sigma->0) = -417.66162571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7094
total energy-change (2. order) :-0.7639613E-03 (-0.1850057E-05)
number of electron 674.0000008 magnetization 0.0042332
augmentation part 200.2002072 magnetization 0.0091669
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.227787 electrons x Angstroem
Tr[quadrupol] -14416.572559
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001518 eV
added-field ion interaction -17.631269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11987E-02 rms(broyden)= 0.11981E-02
rms(prec ) = 0.13155E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3918
19.4092 10.6359 3.2888 2.1413 2.1413 2.4198 2.1702 1.8184 1.2163 1.2163
1.1282 1.1282 1.0242 0.7133 0.7133 0.6908 0.6908 0.7156 0.6089 0.5674
0.5674 0.5394 0.1156 0.4141 0.3821 0.3739 0.3629 0.1726 0.1694 0.1660
0.1648 0.1904 0.2050 0.3231 0.3097 0.2987 0.2888 0.2815 0.2720 0.2324
0.2357 0.2443 0.2443 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.01943835
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400860.13619302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64708434
PAW double counting = 61818.88324918 -60197.62544950
entropy T*S EENTRO = 0.00125102
eigenvalues EBANDS = -2491.46160863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66197129 eV
energy without entropy = -417.66322231 energy(sigma->0) = -417.66238829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6765
total energy-change (2. order) :-0.6333116E-03 (-0.1178336E-05)
number of electron 674.0000008 magnetization 0.0060079
augmentation part 200.1997714 magnetization 0.0070505
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.230337 electrons x Angstroem
Tr[quadrupol] -14416.667011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001552 eV
added-field ion interaction -16.454174 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83028E-03 rms(broyden)= 0.82962E-03
rms(prec ) = 0.95235E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2081
12.1468 8.7586 3.2101 2.3095 1.9481 1.9481 1.7988 1.2814 1.2814 1.1371
1.1371 0.9398 0.9398 0.7259 0.7259 0.5924 0.5924 0.6040 0.5413 0.5621
0.0829 0.3976 0.3862 0.3812 0.3545 0.1925 0.1646 0.1659 0.1695 0.1723
0.3159 0.3101 0.2884 0.2884 0.2722 0.2325 0.2359 0.2462 0.2449 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.19649926
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400860.93159867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64847338
PAW double counting = 61818.88170766 -60197.62211260
entropy T*S EENTRO = 0.00125154
eigenvalues EBANDS = -2491.84708214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66260460 eV
energy without entropy = -417.66385614 energy(sigma->0) = -417.66302178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5949
total energy-change (2. order) :-0.3443536E-03 (-0.4671088E-06)
number of electron 674.0000008 magnetization 0.0018301
augmentation part 200.1996575 magnetization 0.0020125
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.230973 electrons x Angstroem
Tr[quadrupol] -14416.707946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001561 eV
added-field ion interaction -15.810468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64056E-03 rms(broyden)= 0.63982E-03
rms(prec ) = 0.71991E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2109
12.2873 8.8551 3.3557 2.3289 2.0752 2.0752 1.8185 1.3089 1.3089 1.1998
1.1998 0.9538 0.9538 0.7013 0.7013 0.6227 0.6227 0.6120 0.6120 0.5526
0.0839 0.4059 0.3944 0.3868 0.3614 0.1924 0.1646 0.1659 0.1695 0.1723
0.3397 0.3149 0.3066 0.2899 0.2765 0.2717 0.2327 0.2358 0.2430 0.2455
0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.84019669
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400861.13369990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64869912
PAW double counting = 61818.86769290 -60197.60702850
entropy T*S EENTRO = 0.00125104
eigenvalues EBANDS = -2492.29031727
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66294895 eV
energy without entropy = -417.66420000 energy(sigma->0) = -417.66336597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4833
total energy-change (2. order) :-0.3652657E-03 (-0.3216163E-06)
number of electron 674.0000008 magnetization 0.0018108
augmentation part 200.1997997 magnetization 0.0026365
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.231737 electrons x Angstroem
Tr[quadrupol] -14416.714729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001571 eV
added-field ion interaction -15.862741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42089E-03 rms(broyden)= 0.41978E-03
rms(prec ) = 0.49853E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2144
12.4419 8.8542 3.4461 2.3554 2.1232 2.1232 1.8277 1.3668 1.3668 1.3381
1.3381 0.9753 0.9282 0.6871 0.6871 0.7541 0.6280 0.6280 0.6101 0.5601
0.5086 0.0996 0.3952 0.3913 0.3753 0.3579 0.1917 0.1647 0.1660 0.1722
0.1695 0.3184 0.3133 0.3020 0.2896 0.2744 0.2709 0.2327 0.2358 0.2425
0.2453 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.78791382
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400861.31663572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64848865
PAW double counting = 61818.81406739 -60197.55353285
entropy T*S EENTRO = 0.00125287
eigenvalues EBANDS = -2492.05512535
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66331422 eV
energy without entropy = -417.66456709 energy(sigma->0) = -417.66373184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3884
total energy-change (2. order) :-0.1810640E-03 (-0.1390926E-06)
number of electron 674.0000008 magnetization -0.0019388
augmentation part 200.1998556 magnetization -0.0015196
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.232164 electrons x Angstroem
Tr[quadrupol] -14416.719904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001577 eV
added-field ion interaction -15.891951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39006E-03 rms(broyden)= 0.38887E-03
rms(prec ) = 0.51455E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2394
13.0889 9.3777 3.5597 2.2774 2.1960 2.1960 1.8263 1.3311 1.3311 1.4930
1.4930 0.9698 0.9297 0.8517 0.6871 0.6871 0.6517 0.6517 0.6257 0.5983
0.5591 0.4637 0.1039 0.3958 0.3958 0.3654 0.3579 0.1907 0.1647 0.1660
0.1722 0.1695 0.3179 0.3131 0.2991 0.2905 0.2700 0.2734 0.2325 0.2358
0.2427 0.2462 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.75869708
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400861.46038323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64853571
PAW double counting = 61818.78691301 -60197.52626103
entropy T*S EENTRO = 0.00125114
eigenvalues EBANDS = -2491.88250494
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66349528 eV
energy without entropy = -417.66474642 energy(sigma->0) = -417.66391233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4104
total energy-change (2. order) :-0.1332350E-03 (-0.9903656E-07)
number of electron 674.0000008 magnetization -0.0039079
augmentation part 200.1999699 magnetization -0.0029544
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.232764 electrons x Angstroem
Tr[quadrupol] -14416.691813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001585 eV
added-field ion interaction -16.627544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43259E-03 rms(broyden)= 0.43152E-03
rms(prec ) = 0.57035E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2445
13.1887 9.4564 3.7434 2.3861 2.3861 2.0628 1.9087 1.7213 1.3316 1.3316
1.2490 1.2490 0.9813 0.9313 0.6775 0.6775 0.7008 0.6440 0.6440 0.6178
0.5598 0.4976 0.1043 0.3981 0.3914 0.3914 0.1908 0.1647 0.1659 0.1722
0.1695 0.3577 0.3438 0.3191 0.3122 0.2989 0.2899 0.2699 0.2735 0.2320
0.2358 0.2418 0.2462 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.02309590
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400861.62538405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64848617
PAW double counting = 61818.72663336 -60197.46609104
entropy T*S EENTRO = 0.00125327
eigenvalues EBANDS = -2490.98187912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66362852 eV
energy without entropy = -417.66488179 energy(sigma->0) = -417.66404628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3798
total energy-change (2. order) :-0.1011542E-03 (-0.8203789E-07)
number of electron 674.0000008 magnetization -0.0012943
augmentation part 200.2000259 magnetization -0.0000241
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.233345 electrons x Angstroem
Tr[quadrupol] -14416.700611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001593 eV
added-field ion interaction -16.669043 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31779E-03 rms(broyden)= 0.31633E-03
rms(prec ) = 0.35407E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1978
11.7243 6.3432 4.2902 2.4688 2.4688 1.8060 1.5720 1.4773 1.4773 1.0963
1.0963 1.0444 1.0236 0.8286 0.6760 0.6760 0.7117 0.6671 0.5688 0.5400
0.0884 0.4524 0.3848 0.3848 0.1731 0.1731 0.1647 0.1662 0.3540 0.3183
0.3003 0.3126 0.3107 0.2284 0.2781 0.2725 0.2685 0.2368 0.2460 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.98158898
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400861.85072880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64869968
PAW double counting = 61818.69815884 -60197.43780741
entropy T*S EENTRO = 0.00125579
eigenvalues EBANDS = -2490.71515374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66372967 eV
energy without entropy = -417.66498546 energy(sigma->0) = -417.66414827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3169
total energy-change (2. order) :-0.5086323E-04 (-0.5046347E-07)
number of electron 674.0000008 magnetization -0.0018770
augmentation part 200.1999369 magnetization -0.0012487
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.233907 electrons x Angstroem
Tr[quadrupol] -14416.708910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001601 eV
added-field ion interaction -16.709167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17079E-03 rms(broyden)= 0.16807E-03
rms(prec ) = 0.18528E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2065
11.7494 5.8491 5.0297 2.9723 2.3381 1.8179 1.8179 1.3626 1.2236 1.2236
1.2649 1.2649 0.9889 0.8529 0.6721 0.6721 0.7112 0.6690 0.6321 0.5309
0.5309 0.0941 0.4216 0.1727 0.1727 0.1647 0.1661 0.3844 0.3763 0.3531
0.3188 0.3126 0.3010 0.2283 0.2867 0.2767 0.2688 0.2688 0.2368 0.2460
0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.94145780
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400862.08598265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64922190
PAW double counting = 61818.74930816 -60197.48901380
entropy T*S EENTRO = 0.00125495
eigenvalues EBANDS = -2490.44028386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66378054 eV
energy without entropy = -417.66503548 energy(sigma->0) = -417.66419885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2768
total energy-change (2. order) :-0.4177925E-04 (-0.2439953E-07)
number of electron 674.0000008 magnetization -0.0003418
augmentation part 200.1999234 magnetization 0.0003603
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.234121 electrons x Angstroem
Tr[quadrupol] -14416.675293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001604 eV
added-field ion interaction -17.422999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20038E-03 rms(broyden)= 0.19808E-03
rms(prec ) = 0.24261E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2422
11.7641 6.9715 5.7705 2.9614 2.2946 1.9324 1.9324 1.4730 1.4730 1.4314
1.0305 1.0305 0.9977 0.8514 0.6878 0.6878 0.7575 0.7199 0.6690 0.5640
0.5640 0.0878 0.4357 0.1717 0.1717 0.1647 0.1661 0.3889 0.3747 0.3517
0.3396 0.3140 0.3114 0.2271 0.2391 0.2364 0.2456 0.2936 0.2629 0.2660
0.2762 0.2824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.22762261
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400862.13927255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64924101
PAW double counting = 61818.75319760 -60197.49295091
entropy T*S EENTRO = 0.00125444
eigenvalues EBANDS = -2489.67317150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66382231 eV
energy without entropy = -417.66507676 energy(sigma->0) = -417.66424046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3395
total energy-change (2. order) :-0.2567261E-04 (-0.5211800E-07)
number of electron 674.0000008 magnetization 0.0000498
augmentation part 200.1998858 magnetization 0.0003727
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.233450 electrons x Angstroem
Tr[quadrupol] -14417.139475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001594 eV
added-field ion interaction -8.318187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82056E-03 rms(broyden)= 0.81995E-03
rms(prec ) = 0.11967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2543
11.7586 7.6996 5.7058 3.0234 2.3065 1.9517 1.9517 1.5940 1.5940 1.3856
1.0971 1.0971 1.0753 0.6551 0.6551 0.8511 0.8282 0.0250 0.7209 0.6817
0.6187 0.5819 0.5819 0.4209 0.3892 0.1717 0.1717 0.1647 0.1661 0.3684
0.3485 0.3403 0.3137 0.3114 0.2272 0.2362 0.2391 0.2447 0.2940 0.2618
0.2665 0.2760 0.2821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.33244421
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400862.25655493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64950258
PAW double counting = 61818.76148073 -60197.50127483
entropy T*S EENTRO = 0.00125956
eigenvalues EBANDS = -2498.66096229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66384799 eV
energy without entropy = -417.66510755 energy(sigma->0) = -417.66426784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2422
total energy-change (2. order) :-0.4906746E-05 (-0.5417607E-08)
number of electron 674.0000008 magnetization 0.0000498
augmentation part 200.1998858 magnetization 0.0003727
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.233281 electrons x Angstroem
Tr[quadrupol] -14417.351456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001592 eV
added-field ion interaction -4.136032 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.51460116
Ewald energy TEWEN = 350920.05962366
-Hartree energ DENC = -400862.25156577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64947198
PAW double counting = 61818.75131770 -60197.49105987
entropy T*S EENTRO = 0.00125844
eigenvalues EBANDS = -2502.84813352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66385289 eV
energy without entropy = -417.66511133 energy(sigma->0) = -417.66427237
--------------------------------------------------------------------------------------------------------
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 -73.7839 2 -73.7815 3 -73.7887 4 -73.7747 5 -73.7833
6 -73.7606 7 -73.7799 8 -73.7787 9 -73.7692 10 -73.7776
11 -73.7796 12 -73.7824 13 -73.7668 14 -73.7764 15 -73.7782
16 -73.7627 17 -74.3026 18 -74.2956 19 -74.3060 20 -74.2949
21 -74.2978 22 -74.2982 23 -74.2935 24 -74.2783 25 -74.3017
26 -74.3068 27 -74.2933 28 -74.2851 29 -74.3118 30 -74.3065
31 -74.2754 32 -74.3097 33 -74.3124 34 -74.2856 35 -74.3271
36 -74.3028 37 -74.2921 38 -74.3019 39 -74.2983 40 -74.2992
41 -74.2983 42 -74.3145 43 -74.3071 44 -74.2947 45 -74.2917
46 -74.3017 47 -74.3042 48 -74.2917 49 -73.9196 50 -73.7602
51 -73.9860 52 -73.7734 53 -73.7868 54 -73.8027 55 -73.7886
56 -73.8121 57 -73.7707 58 -73.7841 59 -73.7978 60 -73.7980
61 -73.8176 62 -73.7729 63 -73.8206 64 -73.8130 65 -41.2332
66 -40.9766 67 -39.8079 68 -40.2983 69 -77.7100 70 -76.7702
71 -76.6072 72 -76.7032 73 -94.9869
E-fermi : -0.1318 XC(G=0): -5.1589 alpha+bet : -5.3899
Fermi energy: -0.1318116217
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6277 1.00000
2 -22.3063 1.00000
3 -21.1729 1.00000
4 -21.0617 1.00000
5 -10.6689 1.00000
6 -9.9061 1.00000
7 -9.7329 1.00000
8 -9.2785 1.00000
9 -8.3750 1.00000
10 -7.9054 1.00000
11 -7.8965 1.00000
12 -7.8934 1.00000
13 -7.8910 1.00000
14 -7.8893 1.00000
15 -7.8844 1.00000
16 -7.4588 1.00000
17 -7.2598 1.00000
18 -7.2065 1.00000
19 -6.9748 1.00000
20 -6.9654 1.00000
21 -6.9597 1.00000
22 -6.8737 1.00000
23 -6.8260 1.00000
24 -6.8190 1.00000
25 -6.8179 1.00000
26 -6.8155 1.00000
27 -6.8089 1.00000
28 -6.8013 1.00000
29 -6.7988 1.00000
30 -6.7956 1.00000
31 -6.7862 1.00000
32 -6.7336 1.00000
33 -6.7000 1.00000
34 -6.3622 1.00000
35 -6.3570 1.00000
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39 -6.0586 1.00000
40 -6.0574 1.00000
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48 -6.0427 1.00000
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50 -6.0400 1.00000
51 -6.0373 1.00000
52 -5.9569 1.00000
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55 -5.9045 1.00000
56 -5.9000 1.00000
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62 -5.7087 1.00000
63 -5.6972 1.00000
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65 -5.6905 1.00000
66 -5.6887 1.00000
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69 -5.5673 1.00000
70 -5.5655 1.00000
71 -5.5630 1.00000
72 -5.5619 1.00000
73 -5.4639 1.00000
74 -5.2270 1.00000
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76 -5.2182 1.00000
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78 -5.2133 1.00000
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80 -5.1345 1.00000
81 -5.1250 1.00000
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84 -5.0577 1.00000
85 -5.0564 1.00000
86 -5.0539 1.00000
87 -5.0514 1.00000
88 -5.0219 1.00000
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90 -5.0164 1.00000
91 -5.0143 1.00000
92 -5.0097 1.00000
93 -5.0080 1.00000
94 -5.0038 1.00000
95 -4.7831 1.00000
96 -4.6300 1.00000
97 -4.6099 1.00000
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99 -4.6009 1.00000
100 -4.5969 1.00000
101 -4.5835 1.00000
102 -4.5623 1.00000
103 -4.5585 1.00000
104 -4.5560 1.00000
105 -4.5503 1.00000
106 -4.5476 1.00000
107 -4.5429 1.00000
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110 -4.5370 1.00000
111 -4.5322 1.00000
112 -4.5260 1.00000
113 -4.4855 1.00000
114 -4.4149 1.00000
115 -4.4139 1.00000
116 -4.4114 1.00000
117 -4.4055 1.00000
118 -4.4024 1.00000
119 -4.3655 1.00000
120 -4.2443 1.00000
121 -4.1334 1.00000
122 -4.1289 1.00000
123 -4.1263 1.00000
124 -4.1177 1.00000
125 -4.1148 1.00000
126 -4.1121 1.00000
127 -4.1100 1.00000
128 -4.1069 1.00000
129 -4.0461 1.00000
130 -4.0385 1.00000
131 -4.0331 1.00000
132 -4.0112 1.00000
133 -3.9898 1.00000
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135 -3.9684 1.00000
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138 -3.9557 1.00000
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208 -2.8665 1.00000
209 -2.8426 1.00000
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211 -2.8353 1.00000
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215 -2.7983 1.00000
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219 -2.4310 1.00000
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221 -2.4235 1.00000
222 -2.4207 1.00000
223 -2.4174 1.00000
224 -2.4116 1.00000
225 -2.3634 1.00000
226 -2.3587 1.00000
227 -2.3583 1.00000
228 -2.3548 1.00000
229 -2.3525 1.00000
230 -2.3494 1.00000
231 -2.3055 1.00000
232 -2.3005 1.00000
233 -2.2956 1.00000
234 -2.2432 1.00000
235 -2.2351 1.00000
236 -2.2176 1.00000
237 -2.1591 1.00000
238 -2.1559 1.00000
239 -2.1543 1.00000
240 -2.1471 1.00000
241 -2.1463 1.00000
242 -2.1323 1.00000
243 -2.0717 1.00000
244 -2.0686 1.00000
245 -2.0666 1.00000
246 -2.0637 1.00000
247 -2.0367 1.00000
248 -1.9636 1.00000
249 -1.7893 1.00000
250 -1.7809 1.00000
251 -1.7756 1.00000
252 -1.7589 1.00000
253 -1.7570 1.00000
254 -1.7543 1.00000
255 -1.7187 1.00000
256 -1.7081 1.00000
257 -1.7033 1.00000
258 -1.6881 1.00000
259 -1.6832 1.00000
260 -1.6810 1.00000
261 -1.6774 1.00000
262 -1.6718 1.00000
263 -1.6502 1.00000
264 -1.6484 1.00000
265 -1.6454 1.00000
266 -1.6419 1.00000
267 -1.6392 1.00000
268 -1.6334 1.00000
269 -1.4839 1.00000
270 -1.4803 1.00000
271 -1.4776 1.00000
272 -1.4649 1.00000
273 -1.4569 1.00000
274 -1.4532 1.00000
275 -1.4234 1.00000
276 -1.4184 1.00000
277 -1.4077 1.00000
278 -1.4032 1.00000
279 -1.3909 1.00000
280 -1.3720 1.00000
281 -1.3556 1.00000
282 -1.3517 1.00000
283 -1.3494 1.00000
284 -1.3425 1.00000
285 -1.3235 1.00000
286 -1.3163 1.00000
287 -1.3019 1.00000
288 -1.2057 1.00000
289 -1.2011 1.00000
290 -1.1900 1.00000
291 -1.1867 1.00000
292 -1.1850 1.00000
293 -1.1800 1.00000
294 -1.1707 1.00000
295 -1.0867 1.00000
296 -1.0801 1.00000
297 -1.0749 1.00000
298 -0.9026 1.00000
299 -0.8961 1.00000
300 -0.8571 1.00000
301 -0.6909 1.00000
302 -0.6831 1.00000
303 -0.6713 1.00000
304 -0.6654 1.00000
305 -0.6621 1.00000
306 -0.6601 1.00000
307 -0.6089 1.00000
308 -0.6051 1.00000
309 -0.5675 1.00000
310 -0.4779 1.00000
311 -0.4699 1.00000
312 -0.4669 1.00000
313 -0.4614 1.00000
314 -0.4392 1.00000
315 -0.4047 1.00000
316 -0.3559 1.00000
317 -0.3441 1.00000
318 -0.3005 1.00001
319 -0.2682 1.00040
320 -0.2650 1.00054
321 -0.2609 1.00080
322 -0.1601 0.90367
323 -0.1527 0.82200
324 -0.1079 0.14262
325 -0.1053 0.11377
326 -0.0956 0.03185
327 -0.0923 0.01241
328 -0.0916 0.00879
329 -0.0882 -0.00621
330 -0.0862 -0.01362
331 -0.0841 -0.01974
332 -0.0820 -0.02473
333 -0.0814 -0.02588
334 -0.0747 -0.03428
335 -0.0605 -0.03079
336 -0.0320 -0.00811
337 -0.0304 -0.00728
338 -0.0280 -0.00618
339 0.1048 -0.00000
340 0.1225 -0.00000
341 0.1276 -0.00000
342 0.1326 -0.00000
343 0.1479 -0.00000
344 0.1505 -0.00000
345 0.1508 -0.00000
346 0.1596 -0.00000
347 0.1646 -0.00000
348 0.1676 -0.00000
349 0.1689 -0.00000
350 0.1731 -0.00000
351 0.1761 -0.00000
352 0.2028 -0.00000
353 0.2819 -0.00000
354 0.4366 -0.00000
355 0.4432 -0.00000
356 0.4508 -0.00000
357 0.4823 -0.00000
358 0.4828 -0.00000
359 0.4838 -0.00000
360 0.5557 -0.00000
361 0.8091 -0.00000
362 0.8153 -0.00000
363 0.8390 -0.00000
364 0.8928 -0.00000
365 1.9308 0.00000
366 1.9331 0.00000
367 1.9358 0.00000
368 1.9371 0.00000
369 1.9375 0.00000
370 1.9387 0.00000
371 2.1903 0.00000
372 2.2053 0.00000
373 2.2282 0.00000
374 2.2400 0.00000
375 2.2505 0.00000
376 2.2642 0.00000
377 2.2688 0.00000
378 2.2772 0.00000
379 2.4049 0.00000
380 2.4561 0.00000
381 2.4622 0.00000
382 2.4676 0.00000
383 2.4720 0.00000
384 2.4844 0.00000
385 2.5180 0.00000
386 2.6010 0.00000
387 2.6084 0.00000
388 2.6289 0.00000
389 2.9414 0.00000
390 2.9447 0.00000
391 2.9576 0.00000
392 3.5421 0.00000
393 3.5656 0.00000
394 3.5725 0.00000
395 3.5826 0.00000
396 3.6185 0.00000
397 3.6663 0.00000
398 4.2414 0.00000
399 4.3796 0.00000
400 4.4180 0.00000
401 4.5321 0.00000
402 4.5522 0.00000
403 4.6302 0.00000
404 4.7419 0.00000
405 5.0540 0.00000
406 5.1911 0.00000
407 5.2521 0.00000
408 5.3433 0.00000
409 5.3981 0.00000
410 5.4180 0.00000
411 5.4409 0.00000
412 5.4659 0.00000
413 5.5094 0.00000
414 5.5484 0.00000
415 5.7369 0.00000
416 5.8289 0.00000
417 5.8917 0.00000
418 5.9299 0.00000
419 5.9323 0.00000
420 5.9631 0.00000
421 6.0330 0.00000
422 6.0838 0.00000
423 6.0980 0.00000
424 6.2796 0.00000
425 6.3113 0.00000
426 6.4024 0.00000
427 6.4335 0.00000
428 6.4567 0.00000
429 6.5238 0.00000
430 6.5411 0.00000
431 6.6061 0.00000
432 6.7329 0.00000
433 6.7716 0.00000
434 6.7943 0.00000
435 6.8414 0.00000
436 6.8575 0.00000
437 6.9206 0.00000
438 7.0565 0.00000
439 7.1368 0.00000
440 7.1944 0.00000
441 7.2178 0.00000
442 7.2436 0.00000
443 7.2536 0.00000
444 7.2731 0.00000
445 7.2919 0.00000
446 7.3457 0.00000
447 7.4195 0.00000
448 7.4468 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.6276 1.00000
2 -22.3062 1.00000
3 -21.1728 1.00000
4 -21.0617 1.00000
5 -10.6688 1.00000
6 -9.9057 1.00000
7 -9.4896 1.00000
8 -9.2782 1.00000
9 -8.8097 1.00000
10 -8.2021 1.00000
11 -8.1972 1.00000
12 -8.1350 1.00000
13 -7.5188 1.00000
14 -7.4345 1.00000
15 -7.3090 1.00000
16 -7.3068 1.00000
17 -7.1791 1.00000
18 -7.0229 1.00000
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27 -6.7331 1.00000
28 -6.7068 1.00000
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30 -6.6319 1.00000
31 -6.5973 1.00000
32 -6.5685 1.00000
33 -6.5648 1.00000
34 -6.4690 1.00000
35 -6.4608 1.00000
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38 -6.3502 1.00000
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109 -4.5088 1.00000
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150 -3.6348 1.00000
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155 -3.5578 1.00000
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157 -3.5298 1.00000
158 -3.5064 1.00000
159 -3.5005 1.00000
160 -3.4769 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.65845
E6 (eV) : -19.9052
E8 (eV) : -17.7533
% 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 386593.44126385779.17979************ -278.25921 129.76294 177.86461
Hartree396817.41839396163.44934************ -145.04283 106.56968 184.03983
E(xc) -2990.51699 -2991.20815 -3010.50087 -0.51110 0.09947 -0.11054
Local ************************801378.11859 400.41630 -230.75638 -362.13123
n-local 307.05159 307.65066 242.11657 -0.65177 -0.54677 -0.73879
augment 3335.74823 3336.71214 3451.81132 0.90383 -0.82330 -0.07589
Kinetic 9848.03979 9853.87341 10183.31128 22.06653 -4.67841 1.18722
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.62729 -39.55935 -26.61021 0.00922 -0.01022 -0.03671
-------------------------------------------------------------------------------------
Total -65.73657 -65.53011 0.22556 -1.06904 -0.38299 -0.00151
in kB -34.05529 -33.94833 0.11685 -0.55382 -0.19841 -0.00078
external pressure = -22.63 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.168E+02 0.108E+02 -.793E+03 -.165E+02 -.106E+02 0.793E+03 -.284E+00 -.140E+00 -.168E-01 0.108E-02 0.545E-03 0.512E-01
0.620E+01 -.423E+01 -.773E+03 -.621E+01 0.422E+01 0.773E+03 0.736E-02 0.157E-01 0.374E+00 0.104E-02 -.497E-03 0.512E-01
-.500E+00 0.156E+02 -.772E+03 0.547E+00 -.156E+02 0.771E+03 -.541E-01 -.125E-01 0.427E+00 -.799E-03 0.580E-03 0.507E-01
-.139E+01 -.203E+01 -.782E+03 0.140E+01 0.204E+01 0.781E+03 -.110E-01 -.112E-01 0.414E+00 0.140E-03 0.195E-03 0.510E-01
0.480E+01 0.106E+02 -.777E+03 -.482E+01 -.106E+02 0.776E+03 0.933E-02 0.235E-01 0.387E+00 0.172E-03 0.116E-02 0.513E-01
0.678E+01 -.664E+01 -.772E+03 -.674E+01 0.666E+01 0.772E+03 -.341E-01 -.125E-01 0.445E+00 -.660E-05 -.859E-03 0.509E-01
-.140E+02 -.818E+01 -.768E+03 0.140E+02 0.816E+01 0.768E+03 0.220E-01 0.110E-01 0.384E+00 0.617E-04 -.114E-03 0.510E-01
-.159E+02 0.127E+02 -.745E+03 0.159E+02 -.128E+02 0.744E+03 0.162E-01 0.495E-01 0.387E+00 -.950E-03 0.237E-03 0.508E-01
-.703E+01 -.142E+02 -.737E+03 0.705E+01 0.142E+02 0.736E+03 -.615E-02 -.604E-02 0.255E+00 -.977E-03 -.764E-03 0.508E-01
-.661E+01 0.518E+01 -.772E+03 0.663E+01 -.523E+01 0.772E+03 -.118E-02 0.455E-01 0.475E+00 0.783E-03 0.364E-03 0.515E-01
-.702E+01 -.122E+02 -.775E+03 0.701E+01 0.122E+02 0.774E+03 0.137E-01 0.128E-01 0.424E+00 0.107E-03 0.164E-03 0.513E-01
0.453E-01 -.661E+00 -.780E+03 -.825E-01 0.682E+00 0.779E+03 0.518E-01 -.783E-02 0.438E+00 0.827E-03 0.621E-03 0.518E-01
0.146E+01 -.178E+02 -.761E+03 -.151E+01 0.178E+02 0.761E+03 0.497E-01 -.160E-01 0.473E+00 -.245E-03 -.900E-03 0.513E-01
-.452E+01 0.441E+01 -.781E+03 0.453E+01 -.441E+01 0.781E+03 0.572E-02 -.194E-03 0.352E+00 -.199E-03 0.658E-04 0.510E-01
-.248E+02 0.369E+02 -.239E+04 0.251E+02 -.373E+02 0.239E+04 -.323E+00 0.333E+00 0.226E+01 -.949E-03 -.427E-04 0.166E-01
0.169E+02 0.781E+02 -.258E+04 -.168E+02 -.784E+02 0.258E+04 -.105E+00 0.303E+00 0.988E+00 -.901E-03 0.456E-03 0.160E-01
0.762E+02 0.481E+02 -.247E+04 -.766E+02 -.485E+02 0.247E+04 0.333E+00 0.380E+00 0.250E+01 -.463E-03 -.167E-03 0.143E-01
-.290E+02 0.630E+02 -.259E+04 0.291E+02 -.631E+02 0.259E+04 -.374E-01 0.621E-01 0.643E+00 -.419E-03 0.181E-03 0.161E-01
0.168E+02 -.904E+02 -.250E+04 -.166E+02 0.910E+02 0.250E+04 -.223E+00 -.558E+00 0.900E+00 -.550E-03 -.602E-03 0.166E-01
0.718E+01 -.246E+02 -.263E+04 -.721E+01 0.246E+02 0.263E+04 0.271E-01 -.769E-02 0.888E+00 0.172E-03 -.567E-03 0.165E-01
0.499E+02 -.453E+02 -.258E+04 -.500E+02 0.456E+02 0.258E+04 0.161E+00 -.223E+00 0.817E+00 0.256E-03 -.986E-03 0.164E-01
0.478E+01 0.100E+02 -.263E+04 -.478E+01 -.100E+02 0.263E+04 -.668E-02 0.349E-01 0.960E+00 -.354E-03 -.156E-03 0.164E-01
0.260E+02 0.327E+02 -.262E+04 -.261E+02 -.330E+02 0.262E+04 0.126E+00 0.286E+00 0.113E+01 0.415E-03 0.662E-03 0.160E-01
0.249E+02 0.117E+02 -.261E+04 -.252E+02 -.118E+02 0.261E+04 0.283E+00 0.299E-01 0.112E+01 0.102E-02 -.108E-03 0.160E-01
-.147E+02 0.177E+02 -.263E+04 0.147E+02 -.177E+02 0.263E+04 0.273E-01 0.275E-02 0.960E+00 0.914E-03 0.294E-03 0.164E-01
-.678E+02 0.158E+02 -.256E+04 0.679E+02 -.158E+02 0.256E+04 -.103E+00 -.289E-01 0.678E+00 0.395E-03 0.124E-03 0.162E-01
-.839E+01 -.743E+01 -.263E+04 0.838E+01 0.739E+01 0.263E+04 0.150E-01 0.607E-01 0.980E+00 -.114E-03 0.649E-03 0.164E-01
-.509E+02 -.717E+02 -.256E+04 0.510E+02 0.717E+02 0.256E+04 -.435E-01 0.565E-01 0.261E+00 -.139E-03 0.147E-03 0.160E-01
-.370E+01 -.430E+02 -.262E+04 0.374E+01 0.430E+02 0.262E+04 -.335E-01 0.798E-01 0.942E+00 0.296E-03 0.276E-03 0.166E-01
-.195E+02 -.249E+02 -.262E+04 0.194E+02 0.249E+02 0.262E+04 0.871E-01 0.302E-01 0.974E+00 0.445E-03 -.183E-03 0.163E-01
-.583E+02 0.838E+02 -.289E+03 0.636E+02 -.908E+02 0.289E+03 -.510E+01 0.669E+01 -.116E-01 -.935E-04 0.611E-04 -.148E-02
-.562E+02 -.746E+02 -.274E+03 0.609E+02 0.814E+02 0.272E+03 -.456E+01 -.644E+01 0.201E+01 -.816E-04 -.444E-04 -.140E-02
-.366E+02 0.996E+01 -.312E+03 0.439E+02 -.107E+02 0.313E+03 -.743E+01 0.743E+00 -.118E+01 -.264E-03 0.211E-04 -.149E-02
0.382E+02 -.878E+02 -.319E+03 -.403E+02 0.955E+02 0.320E+03 0.196E+01 -.782E+01 -.925E+00 0.321E-04 -.254E-03 -.148E-02
0.272E+00 0.307E+02 -.173E+04 -.395E+02 -.295E+02 0.174E+04 0.392E+02 -.154E+01 -.798E+01 -.524E-03 -.374E-04 -.915E-02
0.162E+03 0.440E+02 -.186E+04 -.189E+03 -.772E+02 0.186E+04 0.259E+02 0.332E+02 0.140E+01 -.241E-03 -.514E-04 -.938E-02
-.318E+03 0.303E+02 -.147E+04 0.366E+03 -.296E+02 0.146E+04 -.482E+02 -.964E+00 0.104E+02 -.930E-05 0.277E-04 -.897E-02
0.153E+03 -.254E+03 -.149E+04 -.180E+03 0.298E+03 0.149E+04 0.260E+02 -.437E+02 -.768E+00 -.258E-03 0.317E-04 -.904E-02
0.787E+02 0.223E+03 -.155E+04 -.820E+02 -.228E+03 0.155E+04 0.400E+01 0.543E+01 -.232E+01 -.168E-03 0.116E-03 -.901E-02
-----------------------------------------------------------------------------------------------
-.319E+02 0.139E+02 -.219E+01 0.284E-13 0.568E-13 0.157E-10 0.319E+02 -.139E+02 0.132E+00 -.159E-02 -.945E-04 0.207E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05175 6.38765 29.05057 -0.001908 -0.000420 0.005010
9.66696 8.78568 29.04866 -0.001101 0.000911 -0.000832
8.28211 6.38767 29.05179 0.001908 0.003366 0.007486
6.89531 8.78758 29.04622 -0.000301 0.000182 -0.000452
12.43883 3.98508 0.00126 0.002774 0.000916 0.015976
11.05241 1.58605 29.04837 0.001222 0.004411 0.013500
9.66734 3.98552 29.04737 0.001478 0.000709 0.004846
2.73725 1.58699 0.00073 0.004934 0.005004 0.019741
15.21016 8.78846 29.04907 -0.001479 0.001187 -0.003362
13.82354 6.38747 29.05218 -0.003956 -0.003362 0.007479
12.43858 8.78700 29.04798 0.000064 -0.000376 0.001422
5.50992 6.38749 0.00057 0.000463 0.001709 0.003322
8.28245 1.58487 29.04867 0.001259 0.000994 0.009063
6.89588 3.98590 0.00020 -0.002356 -0.000258 -0.001674
5.50941 1.58486 0.00048 -0.006779 -0.000520 0.013314
4.12285 3.98590 29.05085 -0.004340 -0.001647 0.019198
12.43842 7.18322 2.29429 -0.001399 0.000103 -0.029947
11.05473 4.78488 2.29294 -0.003572 -0.000553 -0.022679
9.66746 7.18483 2.29943 0.004208 -0.001273 -0.029845
13.82884 4.78188 2.30463 -0.004251 -0.001342 -0.021034
11.05147 9.58557 2.29388 0.003352 -0.002633 -0.027849
4.12405 2.38950 2.30613 0.007532 -0.004593 -0.002439
8.28350 9.58740 2.29086 0.003759 -0.003889 -0.025841
12.44996 2.39009 2.30503 -0.001356 -0.005856 -0.022685
8.28113 4.78543 2.29335 0.009293 -0.009113 -0.041033
6.89660 7.18503 2.29497 0.004533 0.002741 -0.042234
5.50709 4.78312 2.29934 0.008486 -0.000450 -0.048847
15.21027 7.18039 2.29310 -0.004447 0.011846 -0.045623
9.66930 2.38457 2.29477 0.003003 0.003353 -0.024634
13.82483 9.58705 2.29398 -0.002339 0.002846 -0.031414
6.88952 2.38717 2.29550 0.008950 -0.011111 -0.035939
16.59845 9.58776 2.29161 0.005060 0.014146 -0.041143
5.50281 3.18265 4.56261 -0.012747 0.008066 -0.004293
4.12626 5.58131 4.55824 0.004104 -0.006963 -0.001180
2.75644 3.18817 4.58905 -0.002341 0.007505 0.018125
12.43684 5.57905 4.55148 -0.003468 0.002559 -0.009938
6.89943 0.78191 4.54938 -0.007646 0.003025 -0.010613
11.05616 7.98146 4.54966 0.002712 0.000343 -0.013918
4.12387 0.77615 4.55214 -0.004089 -0.003337 -0.001390
13.82826 7.98484 4.54352 0.001423 0.008943 -0.025948
9.66740 5.57663 4.55440 0.004800 -0.004562 -0.014721
8.28549 3.17445 4.54123 0.009415 -0.009972 -0.038578
6.90147 5.58402 4.54614 0.011891 0.023377 -0.056373
11.05773 3.17752 4.54782 0.015690 -0.004092 -0.009928
8.28009 7.98167 4.55032 0.001076 0.010924 -0.020280
1.35284 0.78267 4.54752 0.015251 0.013597 -0.004149
5.50802 7.98812 4.53978 -0.000448 0.028934 -0.048874
9.66951 0.78110 4.55351 0.010220 0.007579 -0.019203
6.91369 3.96840 6.79122 -0.019734 0.009194 -0.026327
5.51472 1.55658 6.84209 -0.020144 -0.002033 0.032224
4.12090 3.98980 6.90043 -0.053477 0.011353 0.095295
8.28781 1.56820 6.85649 0.002742 -0.011630 0.021318
5.52629 6.40393 6.81787 -0.022480 0.027219 -0.004580
15.21226 8.77878 6.84758 0.001666 0.017792 0.024552
13.81252 6.39166 6.82979 -0.002962 0.024502 0.033853
12.44104 8.77441 6.84486 -0.005128 0.005616 0.032224
2.73464 1.55820 6.84680 0.008516 0.019966 0.057476
12.42452 3.97484 6.84692 0.001051 0.010496 0.051710
11.05372 1.57240 6.84757 0.007248 0.006382 0.035340
9.67649 3.97387 6.85107 0.014672 0.005267 0.016209
9.66836 8.76854 6.84582 0.002677 0.016467 0.036187
8.29216 6.37756 6.86444 0.030610 0.036978 -0.021562
6.89949 8.77436 6.84436 0.008078 0.023709 0.026489
11.04982 6.37442 6.84819 0.007871 0.012010 0.035648
7.59996 3.54087 9.42237 0.160703 -0.283345 -0.264780
7.56201 5.06943 9.18314 0.097092 0.284317 -0.123196
5.35138 4.37521 9.35869 -0.142447 0.005888 -0.135643
4.15847 5.39582 9.31484 -0.054081 -0.173495 -0.120077
6.99552 4.30474 9.42237 0.055518 -0.301756 0.029580
4.36997 4.44330 9.20434 -0.268453 -0.066884 0.103670
8.68877 4.31924 11.60450 -0.032553 -0.251541 0.306238
6.56220 5.51459 11.94039 -0.566026 0.617610 0.331813
7.26938 4.26542 11.92251 0.710499 -0.137035 0.066744
-----------------------------------------------------------------------------------
total drift: 0.000373 0.000466 0.009489
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.3223023962 eV
energy without entropy= -455.3235608340 energy(sigma->0) = -455.32272188
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.213 7.203 7.791
5 0.375 0.214 7.202 7.791
6 0.375 0.213 7.204 7.792
7 0.375 0.213 7.203 7.791
8 0.375 0.214 7.202 7.791
9 0.375 0.213 7.204 7.792
10 0.375 0.213 7.203 7.791
11 0.375 0.213 7.203 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.213 7.204 7.792
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.213 7.203 7.791
17 0.365 0.273 7.197 7.836
18 0.365 0.273 7.198 7.836
19 0.366 0.273 7.197 7.836
20 0.365 0.273 7.198 7.836
21 0.365 0.273 7.197 7.836
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 7.838
32 0.365 0.273 7.196 7.834
33 0.366 0.276 7.195 7.837
34 0.366 0.274 7.199 7.838
35 0.366 0.275 7.191 7.832
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.199 7.837
38 0.365 0.273 7.198 7.836
39 0.365 0.274 7.198 7.837
40 0.366 0.274 7.199 7.839
41 0.365 0.272 7.198 7.836
42 0.367 0.275 7.197 7.839
43 0.367 0.275 7.199 7.840
44 0.366 0.273 7.199 7.838
45 0.365 0.272 7.200 7.838
46 0.366 0.274 7.198 7.837
47 0.367 0.275 7.199 7.840
48 0.366 0.274 7.199 7.839
49 0.371 0.227 7.212 7.809
50 0.374 0.213 7.210 7.798
51 0.352 0.226 7.181 7.760
52 0.376 0.216 7.206 7.798
53 0.377 0.217 7.217 7.811
54 0.376 0.216 7.201 7.794
55 0.377 0.217 7.210 7.804
56 0.376 0.217 7.200 7.794
57 0.374 0.213 7.207 7.794
58 0.375 0.214 7.206 7.795
59 0.376 0.216 7.201 7.793
60 0.377 0.218 7.205 7.799
61 0.377 0.217 7.199 7.793
62 0.378 0.218 7.209 7.805
63 0.377 0.217 7.199 7.794
64 0.377 0.217 7.200 7.794
65 1.166 0.636 0.359 2.161
66 1.151 0.633 0.352 2.136
67 1.151 0.718 0.346 2.216
68 1.166 0.618 0.346 2.130
69 0.147 0.644 0.000 0.791
70 0.147 0.639 0.000 0.786
71 0.155 0.623 0.000 0.778
72 0.155 0.626 0.000 0.780
73 0.520 0.699 0.113 1.333
--------------------------------------------------
tot 29.45 21.48 462.35 513.28
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): 4844.711
User time (sec): 4548.694
System time (sec): 296.017
Elapsed time (sec): 4850.508
Maximum memory used (kb): 224860.
Average memory used (kb): N/A
Minor page faults: 402978
Major page faults: 9
Voluntary context switches: 2932