iterations/neb0_image01_iter24_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 07:39:47
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 2.81
3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80
19 2.80
4 0.164 0.915 1.000- 12 2.77 6 2.77 2 2.77 3 2.77 8 2.77 9 2.77 32 2.80 23 2.80
26 2.81
5 0.914 0.415 1.000- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.80 24 2.80
20 2.81
6 0.914 0.165 1.000- 13 2.77 9 2.77 7 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 5 2.77 13 2.77 1 2.77 3 2.77 18 2.80 25 2.80
29 2.80
8 0.164 0.165 1.000- 5 2.77 16 2.77 6 2.77 4 2.77 15 2.77 2 2.77 23 2.80 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 10 2.77 12 2.77 32 2.80 30 2.80
28 2.81
10 0.914 0.665 1.000- 11 2.77 1 2.77 9 2.77 16 2.77 5 2.77 12 2.77 28 2.80 17 2.80
20 2.81
11 0.664 0.915 1.000- 10 2.77 15 2.77 1 2.77 13 2.77 2 2.77 9 2.77 21 2.80 30 2.80
17 2.80
12 0.164 0.665 1.000- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.80 26 2.80
27 2.81
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 1.000- 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 1.000- 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 2.81
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 2.78
30 2.78 10 2.80 1 2.80 11 2.80
18 0.748 0.498 0.079- 36 2.76 17 2.77 41 2.77 44 2.77 24 2.77 29 2.77 19 2.77 25 2.77
20 2.77 5 2.80 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 25 2.77 17 2.77 21 2.77 18 2.77
23 2.77 3 2.80 1 2.80 2 2.81
20 0.998 0.498 0.079- 24 2.76 36 2.76 34 2.76 22 2.76 27 2.76 28 2.77 18 2.77 17 2.78
35 2.79 16 2.81 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- 24 2.76 33 2.76 20 2.76 27 2.76 31 2.77 39 2.77 23 2.77 21 2.78
35 2.78 16 2.81 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 32 2.77 45 2.77 19 2.77 22 2.77
26 2.77 8 2.80 2 2.80 4 2.80
24 0.999 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 2.78 12 2.80 3 2.80 4 2.81
27 0.248 0.498 0.079- 43 2.76 34 2.76 22 2.76 20 2.76 31 2.77 28 2.77 33 2.77 25 2.77
26 2.78 16 2.80 14 2.80 12 2.81
28 0.998 0.748 0.079- 47 2.76 40 2.76 27 2.77 20 2.77 34 2.77 17 2.77 26 2.77 30 2.78
32 2.78 12 2.80 10 2.80 9 2.81
29 0.748 0.248 0.079- 42 2.75 44 2.76 32 2.77 48 2.77 30 2.77 18 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 32 2.77 21 2.77 17 2.78 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 31 2.77 39 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 2.76 33 2.77 28 2.77 40 2.77 47 2.77 43 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 20 2.79
46 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 2.76 31 2.77 21 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 56 2.80 52 2.80
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 2.79 61 2.79 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 19 2.77 36 2.77 42 2.77 44 2.77 45 2.78
38 2.78 64 2.79 60 2.80 62 2.80
42 0.582 0.331 0.156- 49 2.75 29 2.75 31 2.76 37 2.76 48 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 0.157- 25 2.76 27 2.76 26 2.76 49 2.76 41 2.77 45 2.77 34 2.78 53 2.78
42 2.78 33 2.78 47 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 47 2.77 23 2.77 46 2.77 38 2.78
41 2.78 63 2.79 61 2.79 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 2.77 43 2.78 54 2.80 63 2.80
48 0.831 0.081 0.157- 47 2.76 42 2.77 30 2.77 40 2.77 32 2.77 44 2.77 37 2.77 29 2.77
46 2.77 59 2.79 52 2.80 54 2.80
49 0.417 0.413 0.234- 66 2.72 42 2.75 33 2.75 65 2.75 43 2.76 60 2.76 52 2.77 62 2.78
50 2.79 51 2.79 53 2.80
50 0.416 0.162 0.235- 56 2.76 61 2.77 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 0.237- 55 2.78 67 2.78 58 2.79 53 2.79 49 2.79 35 2.80 57 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 2.80
42 2.82
53 0.165 0.667 0.235- 63 2.74 54 2.76 62 2.76 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 2.79 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 46 2.79 58 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 2.79 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 2.77 57 2.77 63 2.77 56 2.77 45 2.79 38 2.79
39 2.80
62 0.416 0.664 0.236- 66 2.75 64 2.76 61 2.76 53 2.76 63 2.77 60 2.77 49 2.78 41 2.80
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 60 2.77 58 2.77 56 2.77 41 2.79 36 2.80
38 2.80
65 0.500 0.370 0.324- 69 0.97 66 1.55 67 2.38 49 2.75
66 0.419 0.529 0.316- 69 1.03 65 1.55 67 2.33 49 2.72 62 2.75
67 0.256 0.455 0.322- 70 1.01 68 1.58 69 1.60 66 2.33 65 2.38 51 2.78
68 0.094 0.562 0.321- 70 0.98 67 1.58
69 0.405 0.446 0.324- 65 0.97 66 1.03 67 1.60
70 0.162 0.463 0.317- 68 0.98 67 1.01
71 0.559 0.452 0.400-
72 0.305 0.576 0.411-
73 0.433 0.441 0.411-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
position of ions in fractional coordinates (direct lattice)
0.664199870 0.665290850 0.999893110
0.414431200 0.915029940 0.999828850
0.414393610 0.665284800 0.999934470
0.164330890 0.915240110 0.999740390
0.914425360 0.415050730 0.999997230
0.914305870 0.165190090 0.999807140
0.664427890 0.415097410 0.999777770
0.164251680 0.165290230 0.999976490
0.914255060 0.915333480 0.999844070
0.914217590 0.665277550 0.999949220
0.664344260 0.915177310 0.999802100
0.164358690 0.665268730 0.999980730
0.664533830 0.165067930 0.999821170
0.414438260 0.415139650 0.999971260
0.414424650 0.165071550 0.999970730
0.164317090 0.415144600 0.999893220
0.747858940 0.748125930 0.079004060
0.747957770 0.498348980 0.078950040
0.497830080 0.748305230 0.079188990
0.998345600 0.498024220 0.079370870
0.497635900 0.998346520 0.078987750
0.247526020 0.248907730 0.079410480
0.247889140 0.998547430 0.078878240
0.998525680 0.248977350 0.079386550
0.497711490 0.498429920 0.078976800
0.247902930 0.748318940 0.079036780
0.247632930 0.498157510 0.079201040
0.998045340 0.747789180 0.078973710
0.747984050 0.248349890 0.079016670
0.747729350 0.998494160 0.078993660
0.497048620 0.248669760 0.079051490
0.997865050 0.998548050 0.078914950
0.330648280 0.331467500 0.157064900
0.081508820 0.581348280 0.156895120
0.082655030 0.332059660 0.157991670
0.831251840 0.581058680 0.156689840
0.581611750 0.081445730 0.156619830
0.581601620 0.831284730 0.156626920
0.331559030 0.080850030 0.156707860
0.831469980 0.831623120 0.156421490
0.581563220 0.580820160 0.156795230
0.581991640 0.330644260 0.156355800
0.331736170 0.581526620 0.156529470
0.831889480 0.330957800 0.156562210
0.331205020 0.831285360 0.156653450
0.081269840 0.081501480 0.156549840
0.080854450 0.831936590 0.156299780
0.831484540 0.081345770 0.156763790
0.416952830 0.413307730 0.233693020
0.416379150 0.162163470 0.235487010
0.164008150 0.415642580 0.237448040
0.665862800 0.163368880 0.235981420
0.165070080 0.666974860 0.234630230
0.914984540 0.914275110 0.235676440
0.913037310 0.665671620 0.235041950
0.665240440 0.913861780 0.235571900
0.165532360 0.162266730 0.235634970
0.913679750 0.413974840 0.235638570
0.915123630 0.163766910 0.235663390
0.665836070 0.413890510 0.235789460
0.415451370 0.913217310 0.235602470
0.415793250 0.664179040 0.236275490
0.165410090 0.913793320 0.235560040
0.664706650 0.663880130 0.235684140
0.500307880 0.370012930 0.324377370
0.419013770 0.529106730 0.315935770
0.256093140 0.455253270 0.322192030
0.093847690 0.561834630 0.320627050
0.404920220 0.446086440 0.323977420
0.162147050 0.462764510 0.316854080
0.558793720 0.451784260 0.399532280
0.305176220 0.575664220 0.410792320
0.433350630 0.441126040 0.411057310
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)
0.66419987 0.66529085 0.99989311
0.41443120 0.91502994 0.99982885
0.41439361 0.66528480 0.99993447
0.16433089 0.91524011 0.99974039
0.91442536 0.41505073 0.99999723
0.91430587 0.16519009 0.99980714
0.66442789 0.41509741 0.99977777
0.16425168 0.16529023 0.99997649
0.91425506 0.91533348 0.99984407
0.91421759 0.66527755 0.99994922
0.66434426 0.91517731 0.99980210
0.16435869 0.66526873 0.99998073
0.66453383 0.16506793 0.99982117
0.41443826 0.41513965 0.99997126
0.41442465 0.16507155 0.99997073
0.16431709 0.41514460 0.99989322
0.74785894 0.74812593 0.07900406
0.74795777 0.49834898 0.07895004
0.49783008 0.74830523 0.07918899
0.99834560 0.49802422 0.07937087
0.49763590 0.99834652 0.07898775
0.24752602 0.24890773 0.07941048
0.24788914 0.99854743 0.07887824
0.99852568 0.24897735 0.07938655
0.49771149 0.49842992 0.07897680
0.24790293 0.74831894 0.07903678
0.24763293 0.49815751 0.07920104
0.99804534 0.74778918 0.07897371
0.74798405 0.24834989 0.07901667
0.74772935 0.99849416 0.07899366
0.49704862 0.24866976 0.07905149
0.99786505 0.99854805 0.07891495
0.33064828 0.33146750 0.15706490
0.08150882 0.58134828 0.15689512
0.08265503 0.33205966 0.15799167
0.83125184 0.58105868 0.15668984
0.58161175 0.08144573 0.15661983
0.58160162 0.83128473 0.15662692
0.33155903 0.08085003 0.15670786
0.83146998 0.83162312 0.15642149
0.58156322 0.58082016 0.15679523
0.58199164 0.33064426 0.15635580
0.33173617 0.58152662 0.15652947
0.83188948 0.33095780 0.15656221
0.33120502 0.83128536 0.15665345
0.08126984 0.08150148 0.15654984
0.08085445 0.83193659 0.15629978
0.83148454 0.08134577 0.15676379
0.41695283 0.41330773 0.23369302
0.41637915 0.16216347 0.23548701
0.16400815 0.41564258 0.23744804
0.66586280 0.16336888 0.23598142
0.16507008 0.66697486 0.23463023
0.91498454 0.91427511 0.23567644
0.91303731 0.66567162 0.23504195
0.66524044 0.91386178 0.23557190
0.16553236 0.16226673 0.23563497
0.91367975 0.41397484 0.23563857
0.91512363 0.16376691 0.23566339
0.66583607 0.41389051 0.23578946
0.41545137 0.91321731 0.23560247
0.41579325 0.66417904 0.23627549
0.16541009 0.91379332 0.23556004
0.66470665 0.66388013 0.23568414
0.50030788 0.37001293 0.32437737
0.41901377 0.52910673 0.31593577
0.25609314 0.45525327 0.32219203
0.09384769 0.56183463 0.32062705
0.40492022 0.44608644 0.32397742
0.16214705 0.46276451 0.31685408
0.55879372 0.45178426 0.39953228
0.30517622 0.57566422 0.41079232
0.43335063 0.44112604 0.41105731
position of ions in cartesian coordinates (Angst):
11.05192366 6.38781458 29.04930532
9.66717957 8.78569364 29.04743841
8.28231319 6.38775649 29.05050693
6.89550760 8.78771160 29.04486843
12.43895504 3.98512486 29.05233025
11.05254038 1.58607873 29.04680768
9.66751695 3.98557306 29.04595441
2.73731997 1.58704023 29.05172771
15.21035920 8.78860809 29.04788059
13.82377130 6.38768688 29.05093545
12.43875752 8.78710862 29.04666126
5.51011204 6.38760219 29.05185089
8.28266565 1.58490580 29.04721529
6.89614116 3.98597863 29.05157576
5.50975034 1.58494056 29.05156037
4.12310029 3.98602615 29.04930851
12.43863547 7.18315865 2.29525840
11.05510523 4.78491607 2.29368899
9.66758454 7.18488020 2.30063106
13.82932969 4.78179788 2.30591512
11.05152300 9.58566085 2.29478456
4.12410362 2.38989673 2.30706588
8.28371947 9.58758990 2.29160303
12.45074742 2.39056519 2.30637066
8.28109853 4.78569322 2.29446643
6.89674331 7.18501184 2.29620900
5.50699254 4.78307766 2.30098114
15.21056023 7.17992533 2.29437666
9.66953922 2.38454061 2.29562475
13.82510241 9.58707842 2.29495626
6.88921647 2.38761185 2.29663636
16.59863055 9.58759585 2.29266954
5.50333771 3.18259740 4.56311399
4.12635506 5.58183690 4.55818147
2.75714404 3.18828305 4.59003889
12.43707529 5.57905630 4.55221759
6.89976141 0.78200417 4.55018363
11.05634388 7.98161093 4.55038961
4.12414976 0.77628454 4.55274111
13.82848516 7.98485999 4.54442137
9.66748040 5.57676614 4.55527942
8.28539273 3.17469303 4.54251292
6.90158919 5.58354924 4.54755845
11.05772309 3.17770350 4.54850963
8.28022540 7.98161698 4.55116037
1.35282991 0.78253946 4.54815025
5.50822381 7.98786978 4.54088541
9.66952183 0.78104440 4.55436601
6.91386479 3.96838938 6.78934560
5.51529889 1.55701852 6.84146534
4.12243563 3.99080753 6.89843799
8.28798121 1.56859231 6.85582914
5.52745700 6.40398366 6.81657381
15.21257985 8.77844611 6.84696873
13.81287017 6.39147056 6.82853527
12.44140080 8.77447751 6.84393160
2.73475812 1.55800998 6.84576393
12.42472439 3.97479466 6.84586852
11.05371747 1.57241401 6.84658960
9.67643891 3.97398496 6.85025224
9.66844187 8.76828961 6.84481973
8.29170113 6.37713949 6.86437258
6.89945237 8.77382019 6.84358703
11.04972203 6.37426950 6.84719244
7.59801132 3.55269276 9.42394458
7.57864016 5.08023774 9.17869575
5.36295254 4.37113103 9.36045519
4.15498193 5.39447588 9.31498875
6.96216758 4.28311537 9.41232507
4.36301985 4.44325047 9.20537487
8.69973321 4.33782320 11.60737590
6.57462377 5.52726119 11.93450721
7.24987496 4.23548791 11.94220580
--------------------------------------------------------------------------------------------------------
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) : 0.4217186E+04 (-0.2537986E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14411.945558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010486 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64173957
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -401371.00980183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.35814543
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00268086
eigenvalues EBANDS = 2466.24914748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4217.18646844 eV
energy without entropy = 4217.18914931 energy(sigma->0) = 4217.18736206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4321728E+04 (-0.3925228E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14411.945558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010486 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64173957
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -401371.00980183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.35814543
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00251384
eigenvalues EBANDS = -1855.47921762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.54172964 eV
energy without entropy = -104.53921580 energy(sigma->0) = -104.54089169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3227224E+03 (-0.3013449E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14411.945558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010486 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64173957
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -401371.00980183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.35814543
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01143225
eigenvalues EBANDS = -2178.21556547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.26413140 eV
energy without entropy = -427.27556365 energy(sigma->0) = -427.26794215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.8546357E+01 (-0.8447369E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14411.945558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010486 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64173957
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -401371.00980183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.35814543
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01335808
eigenvalues EBANDS = -2186.76384822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.81048831 eV
energy without entropy = -435.82384639 energy(sigma->0) = -435.81494101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.2804954E+00 (-0.2798050E+00)
number of electron 674.0000008 magnetization 69.8780095
augmentation part 188.3595120 magnetization 53.6149232
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14411.945558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98747E+01 rms(broyden)= 0.98743E+01
rms(prec ) = 0.99501E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64173957
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -401371.00980183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.35814543
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01344006
eigenvalues EBANDS = -2187.04442564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.09098376 eV
energy without entropy = -436.10442382 energy(sigma->0) = -436.09546378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9703
total energy-change (2. order) : 0.4907829E+02 (-0.1094398E+02)
number of electron 674.0000008 magnetization 67.1761472
augmentation part 199.4089359 magnetization 49.3551833
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.685407 electrons x Angstroem
Tr[quadrupol] -14399.243204
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013744 eV
added-field ion interaction 32.603027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71715E+01 rms(broyden)= 0.71705E+01
rms(prec ) = 0.76029E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8844
0.8844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.24150870
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400521.19201466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93763687
PAW double counting = 52004.88850812 -50296.75975309
entropy T*S EENTRO = 0.01984604
eigenvalues EBANDS = -2935.24641899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.01269205 eV
energy without entropy = -387.03253810 energy(sigma->0) = -387.01930740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10935
total energy-change (2. order) :-0.3267308E+03 (-0.3348879E+02)
number of electron 674.0000008 magnetization 65.6121685
augmentation part 183.4466891 magnetization 46.9207313
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -5.809406 electrons x Angstroem
Tr[quadrupol] -14415.735469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.987340 eV
added-field ion interaction -224.339038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13491E+02 rms(broyden)= 0.13491E+02
rms(prec ) = 0.17958E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6283
1.0715 0.1851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1128.32584768
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -401437.47237085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.02874579
PAW double counting = 55968.12252575 -54293.36570883
entropy T*S EENTRO = -0.01452640
eigenvalues EBANDS = -2042.46604764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -713.74353954 eV
energy without entropy = -713.72901314 energy(sigma->0) = -713.73869741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10184
total energy-change (2. order) : 0.2101280E+03 (-0.1146742E+02)
number of electron 674.0000008 magnetization 62.7536721
augmentation part 196.7367197 magnetization 50.1675903
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 2.946477 electrons x Angstroem
Tr[quadrupol] -14418.378515
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.253986 eV
added-field ion interaction 113.782696 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89320E+01 rms(broyden)= 0.89317E+01
rms(prec ) = 0.10420E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6594
1.4586 0.3708 0.1489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1467.18093558
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -401106.17147617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.42092694
PAW double counting = 57907.47913546 -56257.21901710
entropy T*S EENTRO = 0.00671323
eigenvalues EBANDS = -2478.41070520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -503.61549230 eV
energy without entropy = -503.62220554 energy(sigma->0) = -503.61773005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10243
total energy-change (2. order) : 0.1099905E+03 (-0.6901886E+01)
number of electron 674.0000008 magnetization 60.4783381
augmentation part 202.2014153 magnetization 47.8314046
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.550928 electrons x Angstroem
Tr[quadrupol] -14394.252599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008880 eV
added-field ion interaction 24.562465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47425E+01 rms(broyden)= 0.47424E+01
rms(prec ) = 0.57875E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7236
1.8104 0.5454 0.4147 0.1240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.20581095
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400441.19606999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.53918926
PAW double counting = 60746.61634338 -59127.57377880
entropy T*S EENTRO = 0.00925246
eigenvalues EBANDS = -2918.32370444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.62496224 eV
energy without entropy = -393.63421470 energy(sigma->0) = -393.62804639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10176
total energy-change (2. order) :-0.3732868E+01 (-0.4044736E+01)
number of electron 674.0000008 magnetization 58.9017490
augmentation part 200.6750154 magnetization 43.8757492
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -1.539416 electrons x Angstroem
Tr[quadrupol] -14406.827282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.069329 eV
added-field ion interaction -68.632958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46882E+01 rms(broyden)= 0.46877E+01
rms(prec ) = 0.64414E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6868
1.9787 0.6246 0.1281 0.3513 0.3513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1284.94993870
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400837.31495406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.89526269
PAW double counting = 61392.38713568 -59768.47312190
entropy T*S EENTRO = -0.01971525
eigenvalues EBANDS = -2439.88037126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.35783045 eV
energy without entropy = -397.33811521 energy(sigma->0) = -397.35125870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10212
total energy-change (2. order) : 0.8272469E+01 (-0.2191504E+01)
number of electron 674.0000008 magnetization 57.2983003
augmentation part 199.7739860 magnetization 42.1099659
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.230065 electrons x Angstroem
Tr[quadrupol] -14419.618591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001548 eV
added-field ion interaction 9.570739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45067E+01 rms(broyden)= 0.45064E+01
rms(prec ) = 0.59294E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6735
2.2222 0.6837 0.4035 0.4035 0.1316 0.1963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.22141604
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -401083.11561621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07284559
PAW double counting = 61854.80955019 -60232.13387415
entropy T*S EENTRO = -0.00372478
eigenvalues EBANDS = -2266.03395312
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08536150 eV
energy without entropy = -389.08163671 energy(sigma->0) = -389.08411990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9980
total energy-change (2. order) : 0.1322411E+02 (-0.7743924E+00)
number of electron 674.0000008 magnetization 56.2745024
augmentation part 200.7241989 magnetization 41.5665472
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.944057 electrons x Angstroem
Tr[quadrupol] -14410.665496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026074 eV
added-field ion interaction 42.089622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28079E+01 rms(broyden)= 0.28069E+01
rms(prec ) = 0.34754E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6386
2.0300 0.7056 0.7056 0.3372 0.3372 0.1303 0.2243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.71577346
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400881.45813973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.53428572
PAW double counting = 62459.42490604 -60844.90766147
entropy T*S EENTRO = -0.00153600
eigenvalues EBANDS = -2477.26687506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.86125208 eV
energy without entropy = -375.85971608 energy(sigma->0) = -375.86074008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10063
total energy-change (2. order) : 0.1318735E+01 (-0.2458657E+00)
number of electron 674.0000008 magnetization 55.5703042
augmentation part 200.9898139 magnetization 39.6711337
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.887924 electrons x Angstroem
Tr[quadrupol] -14407.853690
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023065 eV
added-field ion interaction 28.990058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21801E+01 rms(broyden)= 0.21801E+01
rms(prec ) = 0.28167E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5917
2.0378 0.6583 0.6583 0.3605 0.3605 0.3266 0.1308 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.61921810
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400832.13884517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.19932868
PAW double counting = 61958.69730251 -60339.13277837
entropy T*S EENTRO = -0.00138726
eigenvalues EBANDS = -2516.88335010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.54251666 eV
energy without entropy = -374.54112940 energy(sigma->0) = -374.54205424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10167
total energy-change (2. order) : 0.2166975E+00 (-0.1140160E+00)
number of electron 674.0000008 magnetization 54.2081833
augmentation part 200.9825785 magnetization 38.6516787
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.809131 electrons x Angstroem
Tr[quadrupol] -14405.748179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019153 eV
added-field ion interaction 26.417538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14321E+01 rms(broyden)= 0.14320E+01
rms(prec ) = 0.16624E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5972
2.0708 0.7446 0.7446 0.5238 0.3549 0.3549 0.1306 0.2432 0.2076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.05060989
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400793.64213720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.22526627
PAW double counting = 61954.01753968 -60334.31293857
entropy T*S EENTRO = -0.01464636
eigenvalues EBANDS = -2550.74750785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.32581918 eV
energy without entropy = -374.31117283 energy(sigma->0) = -374.32093707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10466
total energy-change (2. order) :-0.3563107E+01 (-0.1057390E+00)
number of electron 674.0000008 magnetization 52.0344745
augmentation part 201.0938292 magnetization 36.0969970
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.741007 electrons x Angstroem
Tr[quadrupol] -14402.349175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016064 eV
added-field ion interaction 19.771570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13033E+01 rms(broyden)= 0.13032E+01
rms(prec ) = 0.14954E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6176
2.0105 0.8807 0.8807 0.5859 0.5859 0.3447 0.3447 0.1306 0.2060 0.2060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.40773161
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400737.05585690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.16817595
PAW double counting = 62026.39874513 -60407.64824448
entropy T*S EENTRO = -0.00932122
eigenvalues EBANDS = -2600.24815158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.88892654 eV
energy without entropy = -377.87960532 energy(sigma->0) = -377.88581947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10932
total energy-change (2. order) :-0.6165752E+01 (-0.1406660E+00)
number of electron 674.0000008 magnetization 50.2950059
augmentation part 200.8298462 magnetization 35.4900247
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.674528 electrons x Angstroem
Tr[quadrupol] -14402.527163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013311 eV
added-field ion interaction 17.997772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16972E+01 rms(broyden)= 0.16971E+01
rms(prec ) = 0.21334E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6153
1.6740 1.1898 0.9536 0.6856 0.6856 0.3307 0.3307 0.3756 0.1306 0.2212
0.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.63668631
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400765.13691716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.44747710
PAW double counting = 61937.28742860 -60317.01144304
entropy T*S EENTRO = -0.01828032
eigenvalues EBANDS = -2575.35762485
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.05467841 eV
energy without entropy = -384.03639809 energy(sigma->0) = -384.04858497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10545
total energy-change (2. order) :-0.1717928E+01 (-0.8545082E-01)
number of electron 674.0000008 magnetization 47.9697850
augmentation part 200.5437464 magnetization 32.5670876
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.568463 electrons x Angstroem
Tr[quadrupol] -14404.507169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009454 eV
added-field ion interaction 15.167739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13257E+01 rms(broyden)= 0.13257E+01
rms(prec ) = 0.17086E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6507
1.7807 1.7807 0.6866 0.6866 0.7997 0.6276 0.3373 0.3373 0.1306 0.2445
0.2080 0.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.81051025
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400823.30440404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.43575136
PAW double counting = 61818.69307158 -60196.40999965
entropy T*S EENTRO = -0.01325346
eigenvalues EBANDS = -2517.08227769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.77260670 eV
energy without entropy = -385.75935324 energy(sigma->0) = -385.76818888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10952
total energy-change (2. order) :-0.3554733E+01 (-0.9505388E-01)
number of electron 674.0000008 magnetization 44.5408303
augmentation part 200.3302926 magnetization 29.6759869
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.511897 electrons x Angstroem
Tr[quadrupol] -14406.493104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007666 eV
added-field ion interaction 13.658447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99386E+00 rms(broyden)= 0.99384E+00
rms(prec ) = 0.12327E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6764
2.0071 2.0071 0.9469 0.6825 0.6825 0.6694 0.3448 0.3448 0.3530 0.1306
0.2312 0.2116 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.30300607
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400873.21901217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.65623386
PAW double counting = 61810.29879165 -60187.52080690
entropy T*S EENTRO = -0.01202940
eigenvalues EBANDS = -2466.93151759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.32733953 eV
energy without entropy = -389.31531014 energy(sigma->0) = -389.32332973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11389
total energy-change (2. order) :-0.4594429E+01 (-0.1215265E+00)
number of electron 674.0000008 magnetization 41.2793079
augmentation part 200.2932194 magnetization 27.3651582
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.514241 electrons x Angstroem
Tr[quadrupol] -14408.035705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007736 eV
added-field ion interaction 13.720998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66813E+00 rms(broyden)= 0.66810E+00
rms(prec ) = 0.75477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6996
2.1298 2.1298 0.9970 0.7158 0.7158 0.7582 0.5773 0.3425 0.3425 0.3339
0.1306 0.2259 0.2116 0.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.36548687
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400901.58455561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.12830627
PAW double counting = 61853.96834526 -60231.98711735
entropy T*S EENTRO = -0.01600275
eigenvalues EBANDS = -2438.89422655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.92176893 eV
energy without entropy = -393.90576617 energy(sigma->0) = -393.91643468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11340
total energy-change (2. order) :-0.3581847E+01 (-0.1022751E+00)
number of electron 674.0000008 magnetization 37.8114890
augmentation part 200.3911609 magnetization 25.1068948
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.564878 electrons x Angstroem
Tr[quadrupol] -14408.984126
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009335 eV
added-field ion interaction 26.869763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58261E+00 rms(broyden)= 0.58260E+00
rms(prec ) = 0.61030E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7100
2.2985 2.1361 1.0085 1.0085 0.7465 0.7465 0.4845 0.4845 0.3402 0.3402
0.1306 0.3045 0.2275 0.2103 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.51265327
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400898.90180769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.52493855
PAW double counting = 61853.22879970 -60232.06241028
entropy T*S EENTRO = -0.02006312
eigenvalues EBANDS = -2454.88372175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.50361638 eV
energy without entropy = -397.48355326 energy(sigma->0) = -397.49692867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11672
total energy-change (2. order) :-0.3091618E+01 (-0.1152773E+00)
number of electron 674.0000008 magnetization 35.1628558
augmentation part 200.4588604 magnetization 23.7717773
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.537403 electrons x Angstroem
Tr[quadrupol] -14409.482438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008449 eV
added-field ion interaction 28.769693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55309E+00 rms(broyden)= 0.55308E+00
rms(prec ) = 0.58286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7300
2.6438 2.1039 1.1116 1.1116 0.7399 0.7399 0.5851 0.5851 0.3411 0.3411
0.3579 0.1306 0.2661 0.2278 0.2109 0.1839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.41346940
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400895.34922885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.41218748
PAW double counting = 61804.32888969 -60183.36352525
entropy T*S EENTRO = -0.01866867
eigenvalues EBANDS = -2461.11635294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.59523420 eV
energy without entropy = -400.57656553 energy(sigma->0) = -400.58901131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11267
total energy-change (2. order) :-0.2543932E+01 (-0.6745629E-01)
number of electron 674.0000008 magnetization 30.2149120
augmentation part 200.3795238 magnetization 19.7789134
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.469479 electrons x Angstroem
Tr[quadrupol] -14409.869990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006448 eV
added-field ion interaction 22.331884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57565E+00 rms(broyden)= 0.57565E+00
rms(prec ) = 0.63109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8006
3.5659 2.1760 1.3417 1.3417 0.7132 0.7132 0.6932 0.6932 0.4358 0.3417
0.3417 0.1306 0.2974 0.2301 0.1834 0.2096 0.2023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.97766088
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400903.74649624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.56632178
PAW double counting = 61752.78217777 -60131.55047012
entropy T*S EENTRO = -0.01361900
eigenvalues EBANDS = -2447.25273602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.13916600 eV
energy without entropy = -403.12554700 energy(sigma->0) = -403.13462633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12582
total energy-change (2. order) :-0.3965090E+01 (-0.1781703E+00)
number of electron 674.0000008 magnetization 25.4606090
augmentation part 200.1985784 magnetization 16.8834220
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.276206 electrons x Angstroem
Tr[quadrupol] -14411.276891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002232 eV
added-field ion interaction 12.314295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69482E+00 rms(broyden)= 0.69480E+00
rms(prec ) = 0.84372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9014
5.2914 2.2511 1.4390 1.4390 0.7266 0.7266 0.7445 0.7445 0.5752 0.3416
0.3416 0.3519 0.3074 0.1306 0.2261 0.2109 0.1838 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.96428810
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400931.71318873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.75727004
PAW double counting = 61641.80094883 -60019.87913860
entropy T*S EENTRO = -0.02121183
eigenvalues EBANDS = -2411.11121862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.10425587 eV
energy without entropy = -407.08304404 energy(sigma->0) = -407.09718526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12435
total energy-change (2. order) :-0.2412889E+01 (-0.1307092E+00)
number of electron 674.0000008 magnetization 22.2913335
augmentation part 200.0428766 magnetization 16.0339930
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.047759 electrons x Angstroem
Tr[quadrupol] -14413.776108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000067 eV
added-field ion interaction 1.844279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75399E+00 rms(broyden)= 0.75398E+00
rms(prec ) = 0.90819E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8961
5.7281 2.3384 1.4797 1.4797 0.7313 0.7313 0.7586 0.7586 0.5781 0.3417
0.3417 0.3459 0.3158 0.1306 0.2244 0.2120 0.1841 0.1980 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.49643723
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400974.82922460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.99403325
PAW double counting = 61542.45419619 -59920.17559033
entropy T*S EENTRO = -0.02383596
eigenvalues EBANDS = -2358.53115607
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.51714533 eV
energy without entropy = -409.49330937 energy(sigma->0) = -409.50920001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11434
total energy-change (2. order) :-0.1298614E+01 (-0.4317123E-01)
number of electron 674.0000008 magnetization 22.6441169
augmentation part 199.9635794 magnetization 17.8075386
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.138994 electrons x Angstroem
Tr[quadrupol] -14415.973049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000565 eV
added-field ion interaction -4.123344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70004E+00 rms(broyden)= 0.70003E+00
rms(prec ) = 0.84038E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8579
5.6861 2.3146 1.4684 1.4684 0.7310 0.7310 0.7585 0.7585 0.5888 0.3416
0.3416 0.3555 0.3136 0.1306 0.2199 0.2199 0.2076 0.1846 0.1797 0.1570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.52831645
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -401007.51030240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.88632239
PAW double counting = 61464.33107011 -59841.71185096
entropy T*S EENTRO = -0.01896956
eigenvalues EBANDS = -2320.41833989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.81575891 eV
energy without entropy = -410.79678935 energy(sigma->0) = -410.80943573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10505
total energy-change (2. order) : 0.1146953E+00 (-0.2068223E-02)
number of electron 674.0000008 magnetization 22.2753366
augmentation part 199.9712467 magnetization 17.2826123
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.087476 electrons x Angstroem
Tr[quadrupol] -14415.556190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000224 eV
added-field ion interaction -6.509973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68588E+00 rms(broyden)= 0.68588E+00
rms(prec ) = 0.81656E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8432
5.7595 2.3156 1.4739 1.4739 0.7300 0.7300 0.7542 0.7542 0.5923 0.3049
0.3049 0.3416 0.3416 0.3594 0.3109 0.1306 0.2248 0.2248 0.2098 0.1833
0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.14202812
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -401003.65653079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.95588993
PAW double counting = 61473.06019978 -59850.49944887
entropy T*S EENTRO = -0.02043794
eigenvalues EBANDS = -2321.78075878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.70106361 eV
energy without entropy = -410.68062567 energy(sigma->0) = -410.69425097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10507
total energy-change (2. order) :-0.1627322E+00 (-0.8923872E-03)
number of electron 674.0000008 magnetization 19.7579886
augmentation part 199.9614568 magnetization 14.9406453
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.072591 electrons x Angstroem
Tr[quadrupol] -14415.731696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000154 eV
added-field ion interaction -6.918301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65005E+00 rms(broyden)= 0.65005E+00
rms(prec ) = 0.75521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8802
6.1103 2.2907 1.4835 1.4835 0.8555 0.8555 0.7251 0.7251 0.7519 0.7519
0.6103 0.3416 0.3416 0.3743 0.3075 0.1306 0.2340 0.2300 0.2106 0.1850
0.1829 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.73376993
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -401007.67733859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.77090589
PAW double counting = 61469.10732819 -59846.52506281
entropy T*S EENTRO = -0.02145337
eigenvalues EBANDS = -2317.34993997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.86379578 eV
energy without entropy = -410.84234241 energy(sigma->0) = -410.85664466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13164
total energy-change (2. order) :-0.8564777E+00 (-0.1136759E-01)
number of electron 674.0000008 magnetization 18.0560410
augmentation part 199.9304827 magnetization 14.3492365
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.191411 electrons x Angstroem
Tr[quadrupol] -14417.163283
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001072 eV
added-field ion interaction -10.818205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59489E+00 rms(broyden)= 0.59488E+00
rms(prec ) = 0.66464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8536
6.1422 2.2873 1.4839 1.4839 0.9348 0.9348 0.7258 0.7258 0.7538 0.7538
0.6093 0.3416 0.3416 0.3744 0.3079 0.1306 0.2311 0.2311 0.2105 0.1847
0.1828 0.1828 0.0776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.83294844
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -401027.59972362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.96905971
PAW double counting = 61457.31230932 -59834.77252883
entropy T*S EENTRO = -0.01589145
eigenvalues EBANDS = -2293.54444204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.72027353 eV
energy without entropy = -411.70438208 energy(sigma->0) = -411.71497638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11825
total energy-change (2. order) :-0.6826617E+00 (-0.4022411E-02)
number of electron 674.0000008 magnetization 15.9590942
augmentation part 199.9168405 magnetization 12.9195820
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.260067 electrons x Angstroem
Tr[quadrupol] -14418.019696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001979 eV
added-field ion interaction -10.042878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57122E+00 rms(broyden)= 0.57122E+00
rms(prec ) = 0.63732E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9182
6.6176 2.2701 1.5404 1.5404 1.4710 1.4710 0.7334 0.7334 0.7528 0.7528
0.5993 0.4260 0.4260 0.3416 0.3416 0.3612 0.3074 0.1306 0.2400 0.2275
0.2107 0.1837 0.1881 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.60736852
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -401037.36817861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.32013409
PAW double counting = 61448.76027780 -59826.27006900
entropy T*S EENTRO = -0.00828103
eigenvalues EBANDS = -2284.54218198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.40293525 eV
energy without entropy = -412.39465422 energy(sigma->0) = -412.40017491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12129
total energy-change (2. order) :-0.5111052E+00 (-0.5203968E-02)
number of electron 674.0000008 magnetization 10.9789356
augmentation part 199.9160680 magnetization 8.6010810
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.312989 electrons x Angstroem
Tr[quadrupol] -14419.045579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002866 eV
added-field ion interaction -9.285028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53695E+00 rms(broyden)= 0.53695E+00
rms(prec ) = 0.59352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0269
8.7378 2.1972 2.0554 2.0554 1.4254 1.4254 0.7411 0.7411 0.7757 0.7757
0.6228 0.5891 0.5891 0.3416 0.3416 0.3706 0.3042 0.1306 0.2456 0.2288
0.2288 0.2105 0.1838 0.1885 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.36433187
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -401045.61672159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.83186087
PAW double counting = 61430.03275793 -59807.55913891
entropy T*S EENTRO = 0.00421287
eigenvalues EBANDS = -2277.06933844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.91404045 eV
energy without entropy = -412.91825332 energy(sigma->0) = -412.91544474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14638
total energy-change (2. order) :-0.8253733E+00 (-0.1944045E-01)
number of electron 674.0000008 magnetization 8.1869033
augmentation part 199.9336623 magnetization 6.5199597
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.408677 electrons x Angstroem
Tr[quadrupol] -14421.102415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004886 eV
added-field ion interaction -9.684996 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44475E+00 rms(broyden)= 0.44474E+00
rms(prec ) = 0.47498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1315
11.9233 2.0597 2.0597 2.0310 1.4225 1.4225 0.9090 0.9090 0.7394 0.7394
0.7055 0.6313 0.6313 0.3416 0.3416 0.3956 0.3095 0.3095 0.1306 0.2450
0.2271 0.2107 0.1891 0.1837 0.1807 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.96234314
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -401063.12875183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.03197746
PAW double counting = 61379.26673988 -59756.81439830
entropy T*S EENTRO = 0.01117061
eigenvalues EBANDS = -2259.16648969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.73941378 eV
energy without entropy = -413.75058439 energy(sigma->0) = -413.74313731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14605
total energy-change (2. order) :-0.1049037E+01 (-0.1557088E-01)
number of electron 674.0000008 magnetization 7.4807469
augmentation part 199.8944794 magnetization 6.3676030
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.487892 electrons x Angstroem
Tr[quadrupol] -14422.818077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006964 eV
added-field ion interaction -11.562251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37334E+00 rms(broyden)= 0.37332E+00
rms(prec ) = 0.41326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1766
13.5226 2.0905 2.0905 2.0003 1.5452 1.5452 0.9498 0.9498 0.7377 0.7377
0.7118 0.7118 0.6093 0.3416 0.3416 0.4282 0.3593 0.1306 0.3012 0.2699
0.2416 0.2274 0.2107 0.1838 0.1885 0.1749 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.08301008
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -401082.99773655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.04954108
PAW double counting = 61362.65900895 -59740.32370532
entropy T*S EENTRO = 0.01043594
eigenvalues EBANDS = -2237.36700040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.78845127 eV
energy without entropy = -414.79888721 energy(sigma->0) = -414.79192992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14095
total energy-change (2. order) :-0.6787350E+00 (-0.1112521E-01)
number of electron 674.0000008 magnetization 5.5278966
augmentation part 199.8737310 magnetization 4.3806277
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.555157 electrons x Angstroem
Tr[quadrupol] -14422.542154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009016 eV
added-field ion interaction -34.689243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31743E+00 rms(broyden)= 0.31743E+00
rms(prec ) = 0.35869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2551
15.7606 2.1818 2.1818 2.0229 1.6685 1.6685 1.0295 1.0295 0.7367 0.7367
0.7400 0.7400 0.5214 0.5214 0.4877 0.3416 0.3416 0.3627 0.3037 0.1306
0.2440 0.2440 0.2275 0.2106 0.1838 0.1885 0.1722 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.95396575
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -401086.48534382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.38977186
PAW double counting = 61359.34714858 -59736.98448476
entropy T*S EENTRO = 0.00979328
eigenvalues EBANDS = -2210.79603208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46718625 eV
energy without entropy = -415.47697953 energy(sigma->0) = -415.47045068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13110
total energy-change (2. order) :-0.2777372E+00 (-0.7039245E-02)
number of electron 674.0000008 magnetization 3.0552449
augmentation part 199.9202516 magnetization 2.2355999
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.652035 electrons x Angstroem
Tr[quadrupol] -14423.500547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012438 eV
added-field ion interaction -27.124735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28663E+00 rms(broyden)= 0.28662E+00
rms(prec ) = 0.31760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3600
19.0968 2.2469 2.2469 1.9631 1.6347 1.6347 1.2541 1.2541 0.7374 0.7374
0.7881 0.7881 0.5773 0.5364 0.5364 0.3416 0.3416 0.3739 0.1306 0.3007
0.2986 0.2456 0.2106 0.2279 0.2279 0.1838 0.1885 0.1715 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.51505293
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -401077.59768452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.01059895
PAW double counting = 61339.88696955 -59717.51237755
entropy T*S EENTRO = 0.00863903
eigenvalues EBANDS = -2227.15411675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.74492342 eV
energy without entropy = -415.75356245 energy(sigma->0) = -415.74780310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12838
total energy-change (2. order) :-0.3451034E+00 (-0.6033017E-02)
number of electron 674.0000008 magnetization 2.1112114
augmentation part 200.0045499 magnetization 1.7885217
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.659729 electrons x Angstroem
Tr[quadrupol] -14423.076647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012733 eV
added-field ion interaction -43.191871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30365E+00 rms(broyden)= 0.30364E+00
rms(prec ) = 0.35466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3734
20.3563 2.2575 2.2575 1.7138 1.6909 1.6909 1.3962 1.3962 0.7378 0.7378
0.8036 0.8036 0.6117 0.5378 0.5378 0.3416 0.3416 0.3838 0.3400 0.3029
0.1306 0.2516 0.2361 0.2279 0.2107 0.1838 0.1885 0.1953 0.1708 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.44762115
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -401061.74630100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.46593571
PAW double counting = 61341.62237093 -59719.50691894
entropy T*S EENTRO = 0.00688278
eigenvalues EBANDS = -2226.47761235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09002678 eV
energy without entropy = -416.09690955 energy(sigma->0) = -416.09232104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11308
total energy-change (2. order) :-0.5803348E-01 (-0.2097948E-02)
number of electron 674.0000008 magnetization 2.1021492
augmentation part 200.0323153 magnetization 1.9718542
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.674741 electrons x Angstroem
Tr[quadrupol] -14423.537000
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013319 eV
added-field ion interaction -30.082505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22000E+00 rms(broyden)= 0.21999E+00
rms(prec ) = 0.26072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3632
20.6937 2.2301 2.2301 1.9108 1.9108 1.4633 1.4633 1.4526 0.7378 0.7378
0.8159 0.8159 0.6142 0.5679 0.5679 0.4478 0.3416 0.3416 0.3744 0.3047
0.3047 0.1306 0.2408 0.2408 0.2279 0.2106 0.1885 0.1838 0.1657 0.1701
0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.55640149
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -401049.81103291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.25522921
PAW double counting = 61363.73771102 -59741.86742570
entropy T*S EENTRO = 0.00504696
eigenvalues EBANDS = -2251.12198527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14806025 eV
energy without entropy = -416.15310722 energy(sigma->0) = -416.14974257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10511
total energy-change (2. order) :-0.2052083E+00 (-0.9036100E-03)
number of electron 674.0000008 magnetization 1.9196654
augmentation part 200.0403732 magnetization 1.7877491
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.641480 electrons x Angstroem
Tr[quadrupol] -14423.309657
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012038 eV
added-field ion interaction -20.943867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17272E+00 rms(broyden)= 0.17271E+00
rms(prec ) = 0.20248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3699
21.3953 2.0325 2.0325 2.1447 2.1447 1.5984 1.5984 1.3329 0.7374 0.7374
0.8514 0.8514 0.6525 0.6525 0.5596 0.4713 0.4713 0.3416 0.3416 0.3688
0.1306 0.3024 0.2914 0.2441 0.2345 0.2282 0.2106 0.1838 0.1885 0.1718
0.1655 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.69632049
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -401036.39931728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96289010
PAW double counting = 61394.82788664 -59773.15320488
entropy T*S EENTRO = 0.00347431
eigenvalues EBANDS = -2273.38931289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35326855 eV
energy without entropy = -416.35674286 energy(sigma->0) = -416.35442666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10730
total energy-change (2. order) :-0.1787154E+00 (-0.8746960E-03)
number of electron 674.0000008 magnetization 1.4627469
augmentation part 200.0561743 magnetization 1.3581409
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.596128 electrons x Angstroem
Tr[quadrupol] -14422.679533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010396 eV
added-field ion interaction -15.905893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14718E+00 rms(broyden)= 0.14718E+00
rms(prec ) = 0.17242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3835
22.3105 2.2739 2.2739 1.9506 1.9506 1.6056 1.6056 1.3632 0.9330 0.9330
0.7371 0.7371 0.7459 0.7459 0.5710 0.5164 0.5164 0.3416 0.3416 0.3787
0.1306 0.3254 0.3017 0.2730 0.2389 0.2368 0.2282 0.2106 0.1838 0.1885
0.1716 0.1658 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.73593653
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -401016.82716146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67962103
PAW double counting = 61420.55850553 -59799.02440024
entropy T*S EENTRO = 0.00282294
eigenvalues EBANDS = -2297.75530322
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53198393 eV
energy without entropy = -416.53480687 energy(sigma->0) = -416.53292491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10591
total energy-change (2. order) :-0.1015363E+00 (-0.5970324E-03)
number of electron 674.0000008 magnetization 1.1279417
augmentation part 200.0774595 magnetization 1.0971687
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.574781 electrons x Angstroem
Tr[quadrupol] -14421.552309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009665 eV
added-field ion interaction -29.055764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13849E+00 rms(broyden)= 0.13849E+00
rms(prec ) = 0.16594E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3840
22.8062 2.3548 2.3548 1.9502 1.9502 1.5396 1.5396 1.5475 1.0334 1.0334
0.7375 0.7375 0.7995 0.7995 0.5776 0.5404 0.5404 0.3416 0.3416 0.4007
0.3630 0.1306 0.3006 0.3006 0.2485 0.2106 0.2403 0.2294 0.2294 0.1838
0.1885 0.1717 0.1657 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.58679643
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400999.04004055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47579209
PAW double counting = 61420.29844759 -59798.74732652
entropy T*S EENTRO = 0.00223753
eigenvalues EBANDS = -2302.30742180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63352027 eV
energy without entropy = -416.63575780 energy(sigma->0) = -416.63426611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10676
total energy-change (2. order) :-0.6686998E-01 (-0.4769301E-03)
number of electron 674.0000008 magnetization 1.0466529
augmentation part 200.0947549 magnetization 1.0627954
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.549932 electrons x Angstroem
Tr[quadrupol] -14421.375084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008847 eV
added-field ion interaction -19.595655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13858E+00 rms(broyden)= 0.13857E+00
rms(prec ) = 0.16970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3774
22.9693 2.4880 2.4880 1.9721 1.9721 1.8212 1.5496 1.5496 1.0057 1.0057
0.7378 0.7378 0.8421 0.8421 0.5653 0.5653 0.5641 0.4677 0.3416 0.3416
0.3744 0.3229 0.3016 0.1306 0.2705 0.2439 0.2318 0.2287 0.2106 0.1838
0.1885 0.1910 0.1716 0.1657 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.04772297
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400983.02873467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32572422
PAW double counting = 61416.36875400 -59794.77415710
entropy T*S EENTRO = 0.00298898
eigenvalues EBANDS = -2327.74068361
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70039025 eV
energy without entropy = -416.70337924 energy(sigma->0) = -416.70138658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10961
total energy-change (2. order) :-0.4288187E-01 (-0.4493827E-03)
number of electron 674.0000008 magnetization 1.2203336
augmentation part 200.1084465 magnetization 1.2258270
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.509593 electrons x Angstroem
Tr[quadrupol] -14420.725818
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007597 eV
added-field ion interaction -15.117415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12129E+00 rms(broyden)= 0.12129E+00
rms(prec ) = 0.14963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3651
22.8614 2.6152 2.6152 1.9679 1.9679 1.9737 1.6230 1.6230 0.9710 0.9710
0.8820 0.8820 0.7378 0.7378 0.6179 0.6179 0.5323 0.5323 0.3416 0.3416
0.3982 0.3746 0.1306 0.3024 0.3024 0.2574 0.2418 0.2346 0.2283 0.2106
0.1838 0.1885 0.1655 0.1678 0.1719 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.52721355
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400964.71550103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20184347
PAW double counting = 61418.99028103 -59797.37992518
entropy T*S EENTRO = 0.00233334
eigenvalues EBANDS = -2350.46751225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74327212 eV
energy without entropy = -416.74560546 energy(sigma->0) = -416.74404990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11793
total energy-change (2. order) :-0.9681030E-01 (-0.7431848E-03)
number of electron 674.0000008 magnetization 1.5165956
augmentation part 200.1217509 magnetization 1.4443014
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.447646 electrons x Angstroem
Tr[quadrupol] -14419.531078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005862 eV
added-field ion interaction -11.944114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78951E-01 rms(broyden)= 0.78949E-01
rms(prec ) = 0.90607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3583
22.6846 2.8898 2.2813 2.2813 1.9313 1.9313 1.7896 1.7896 1.0126 1.0126
0.9187 0.9187 0.7376 0.7376 0.7119 0.7119 0.5422 0.5117 0.5117 0.3416
0.3416 0.3796 0.3427 0.1306 0.2999 0.2999 0.2510 0.2445 0.2324 0.2286
0.2106 0.1885 0.1838 0.1657 0.1668 0.1709 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.70224896
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400937.67867525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00391546
PAW double counting = 61429.45188919 -59807.87193173
entropy T*S EENTRO = 0.00194248
eigenvalues EBANDS = -2380.54746649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84008242 eV
energy without entropy = -416.84202491 energy(sigma->0) = -416.84072992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12429
total energy-change (2. order) :-0.1258562E+00 (-0.1139443E-02)
number of electron 674.0000008 magnetization 1.6108957
augmentation part 200.1446915 magnetization 1.4209650
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.368712 electrons x Angstroem
Tr[quadrupol] -14417.579118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003977 eV
added-field ion interaction -15.338458 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56358E-01 rms(broyden)= 0.56352E-01
rms(prec ) = 0.61594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3430
22.6642 3.2975 2.2145 2.2145 1.9365 1.9365 1.8110 1.8110 1.1341 1.1341
0.7375 0.7375 0.8520 0.8520 0.7266 0.7266 0.5473 0.5033 0.5033 0.3416
0.3416 0.3948 0.3721 0.3227 0.1306 0.3018 0.2752 0.2526 0.2421 0.2284
0.2332 0.2106 0.1885 0.1838 0.1714 0.1656 0.1670 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.30978981
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400901.64909183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76322882
PAW double counting = 61435.72689072 -59814.18477203
entropy T*S EENTRO = 0.00168777
eigenvalues EBANDS = -2413.03166680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96593860 eV
energy without entropy = -416.96762637 energy(sigma->0) = -416.96650119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11127
total energy-change (2. order) :-0.4925584E-01 (-0.3838101E-03)
number of electron 674.0000008 magnetization 1.4681672
augmentation part 200.1631061 magnetization 1.2257577
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.314063 electrons x Angstroem
Tr[quadrupol] -14416.507707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002886 eV
added-field ion interaction -14.002110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63872E-01 rms(broyden)= 0.63870E-01
rms(prec ) = 0.76864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3429
22.7222 3.5343 2.3361 2.3361 1.9727 1.9727 1.7701 1.7701 1.1844 1.1844
0.7376 0.7376 0.8191 0.8191 0.7554 0.7554 0.6129 0.6129 0.5349 0.5349
0.3416 0.3416 0.3897 0.3697 0.1306 0.3048 0.3048 0.2806 0.2452 0.2452
0.2323 0.2286 0.2106 0.1838 0.1885 0.1657 0.1668 0.1712 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.64723018
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400879.60958472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65341724
PAW double counting = 61435.36212581 -59813.84637079
entropy T*S EENTRO = 0.00182074
eigenvalues EBANDS = -2436.32182784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01519444 eV
energy without entropy = -417.01701518 energy(sigma->0) = -417.01580136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10870
total energy-change (2. order) : 0.4695561E-03 (-0.2745836E-03)
number of electron 674.0000008 magnetization 1.1505612
augmentation part 200.1792050 magnetization 0.9168452
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.257234 electrons x Angstroem
Tr[quadrupol] -14415.617171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001936 eV
added-field ion interaction -10.700958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63580E-01 rms(broyden)= 0.63578E-01
rms(prec ) = 0.76801E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3627
22.8513 4.5193 2.2275 2.2275 2.0128 2.0128 1.7623 1.7623 1.2803 1.2803
0.9165 0.9165 0.7377 0.7377 0.8404 0.8404 0.6736 0.6736 0.5375 0.5375
0.5186 0.3416 0.3416 0.3806 0.3591 0.1306 0.3037 0.3037 0.2709 0.2463
0.2439 0.2285 0.2327 0.2106 0.1838 0.1885 0.1657 0.1668 0.1712 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.94933159
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400859.55515134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60898677
PAW double counting = 61437.54729772 -59816.08809947
entropy T*S EENTRO = 0.00170420
eigenvalues EBANDS = -2459.57678931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01472489 eV
energy without entropy = -417.01642908 energy(sigma->0) = -417.01529295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11548
total energy-change (2. order) :-0.5222327E-01 (-0.3694554E-03)
number of electron 674.0000008 magnetization 0.6461642
augmentation part 200.1934398 magnetization 0.4578333
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.196745 electrons x Angstroem
Tr[quadrupol] -14414.663657
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001132 eV
added-field ion interaction -6.423571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62634E-01 rms(broyden)= 0.62632E-01
rms(prec ) = 0.76743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4004
23.0901 6.3729 2.0248 2.0248 2.1561 2.1561 1.7164 1.4916 1.4916 1.3381
1.0657 1.0657 0.9230 0.9230 0.7376 0.7376 0.7318 0.7318 0.5824 0.5424
0.5424 0.3416 0.3416 0.3838 0.3705 0.1306 0.3194 0.3036 0.3036 0.2683
0.2447 0.2447 0.2285 0.2326 0.2106 0.1838 0.1885 0.1657 0.1668 0.1712
0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.22752211
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400836.90171626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51135205
PAW double counting = 61445.15611848 -59823.78319857
entropy T*S EENTRO = 0.00117956
eigenvalues EBANDS = -2486.37620047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06694816 eV
energy without entropy = -417.06812772 energy(sigma->0) = -417.06734134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11949
total energy-change (2. order) :-0.1460085E+00 (-0.5186001E-03)
number of electron 674.0000008 magnetization 0.3812492
augmentation part 200.2020267 magnetization 0.2809861
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.146565 electrons x Angstroem
Tr[quadrupol] -14413.615185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000628 eV
added-field ion interaction -4.347954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59204E-01 rms(broyden)= 0.59203E-01
rms(prec ) = 0.74109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4187
23.2451 7.2765 2.3212 2.3212 2.0364 2.0364 1.8842 1.5751 1.5751 1.2396
1.2396 0.7376 0.7376 0.8988 0.8988 0.8703 0.8703 0.6379 0.6379 0.5650
0.5196 0.5196 0.3416 0.3416 0.3846 0.3621 0.1306 0.3136 0.3019 0.2923
0.2657 0.2446 0.2446 0.2285 0.2327 0.2106 0.1838 0.1885 0.1657 0.1668
0.1712 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.30364299
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400814.39218095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32415227
PAW double counting = 61456.37552237 -59835.08859468
entropy T*S EENTRO = 0.00065871
eigenvalues EBANDS = -2510.83415228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21295663 eV
energy without entropy = -417.21361534 energy(sigma->0) = -417.21317620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11213
total energy-change (2. order) :-0.8193124E-01 (-0.2542528E-03)
number of electron 674.0000008 magnetization 0.1183930
augmentation part 200.2020397 magnetization 0.0704329
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.133404 electrons x Angstroem
Tr[quadrupol] -14413.256417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000521 eV
added-field ion interaction -3.559484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50401E-01 rms(broyden)= 0.50400E-01
rms(prec ) = 0.63186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4404
23.4273 8.1127 2.4068 2.4068 2.0333 2.0333 1.9656 1.7384 1.7384 1.3322
1.3322 0.9470 0.9470 0.8898 0.8898 0.7376 0.7376 0.6730 0.6730 0.5860
0.5290 0.5290 0.3416 0.3416 0.3872 0.3795 0.3486 0.1306 0.3025 0.3025
0.2764 0.2552 0.2464 0.2434 0.2285 0.2326 0.2106 0.1838 0.1885 0.1657
0.1668 0.1712 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.09222040
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400807.21782828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23802470
PAW double counting = 61461.72503490 -59840.46550951
entropy T*S EENTRO = 0.00051742
eigenvalues EBANDS = -2518.76534246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29488788 eV
energy without entropy = -417.29540530 energy(sigma->0) = -417.29506035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11593
total energy-change (2. order) :-0.6390124E-01 (-0.3367006E-03)
number of electron 674.0000008 magnetization -0.0204807
augmentation part 200.1976682 magnetization -0.0128698
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.130183 electrons x Angstroem
Tr[quadrupol] -14413.046509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000496 eV
added-field ion interaction -3.473535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35068E-01 rms(broyden)= 0.35067E-01
rms(prec ) = 0.42099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4470
23.5943 8.6953 2.3517 2.3517 2.0204 2.0204 2.1268 1.8076 1.8076 1.3961
1.3961 1.0175 1.0175 0.7376 0.7376 0.8797 0.8797 0.7014 0.7014 0.5427
0.5427 0.5564 0.5564 0.3416 0.3416 0.3861 0.3677 0.1306 0.3301 0.3026
0.3026 0.2709 0.2106 0.2285 0.2326 0.2503 0.2439 0.2439 0.1838 0.1885
0.1657 0.1668 0.1712 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.17819475
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400804.76843052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18953689
PAW double counting = 61465.02623507 -59843.77261851
entropy T*S EENTRO = 0.00063001
eigenvalues EBANDS = -2521.31033175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35878911 eV
energy without entropy = -417.35941913 energy(sigma->0) = -417.35899912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11118
total energy-change (2. order) :-0.3735144E-01 (-0.1552210E-03)
number of electron 674.0000008 magnetization -0.1956742
augmentation part 200.1943396 magnetization -0.1629391
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.132448 electrons x Angstroem
Tr[quadrupol] -14412.933767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000513 eV
added-field ion interaction -3.533968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27943E-01 rms(broyden)= 0.27943E-01
rms(prec ) = 0.32797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4305
23.6808 6.5741 2.9096 2.0347 2.0347 2.0046 1.6722 1.6722 1.2539 1.2539
1.0795 0.8487 0.8487 0.8997 0.6489 0.6489 0.6024 0.5808 0.4645 0.4645
0.4181 0.3787 0.3616 0.1284 0.3193 0.3193 0.2997 0.2997 0.1666 0.1681
0.1686 0.1796 0.1872 0.1872 0.2700 0.2239 0.2302 0.2425 0.2463 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.11774428
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400803.95871263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16365027
PAW double counting = 61464.69279747 -59843.43036448
entropy T*S EENTRO = 0.00077517
eigenvalues EBANDS = -2522.08002557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39614055 eV
energy without entropy = -417.39691572 energy(sigma->0) = -417.39639894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12568
total energy-change (2. order) : 0.3061183E-01 (-0.3435346E-03)
number of electron 674.0000008 magnetization -0.0334434
augmentation part 200.1828257 magnetization 0.0388331
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.182552 electrons x Angstroem
Tr[quadrupol] -14413.572519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000975 eV
added-field ion interaction -4.870847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18319E-01 rms(broyden)= 0.18317E-01
rms(prec ) = 0.19089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4428
23.3313 7.9401 2.8362 1.9729 1.9729 1.8978 1.8978 1.8592 1.3896 1.1728
1.1728 1.0125 0.8368 0.8368 0.7076 0.7076 0.6139 0.5895 0.4636 0.4636
0.5005 0.1280 0.3876 0.3742 0.3517 0.1666 0.1680 0.1686 0.1796 0.1872
0.1872 0.3200 0.3032 0.3032 0.2961 0.2694 0.2239 0.2302 0.2432 0.2455
0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.78040305
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400819.41068377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24157869
PAW double counting = 61454.37221968 -59833.04620333
entropy T*S EENTRO = 0.00133622
eigenvalues EBANDS = -2505.40217421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36552872 eV
energy without entropy = -417.36686494 energy(sigma->0) = -417.36597412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11148
total energy-change (2. order) :-0.3866863E-01 (-0.1020662E-03)
number of electron 674.0000008 magnetization 0.1210800
augmentation part 200.1771850 magnetization 0.1500510
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.186712 electrons x Angstroem
Tr[quadrupol] -14413.094820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001020 eV
added-field ion interaction -12.223843 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11537E-01 rms(broyden)= 0.11536E-01
rms(prec ) = 0.12464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4595
23.0992 9.2043 2.7926 1.9859 1.9859 2.0399 2.0399 1.9399 1.3030 1.3030
1.1979 1.1979 0.8365 0.8365 0.7312 0.7312 0.6064 0.5722 0.5722 0.4648
0.4648 0.4364 0.1308 0.3857 0.3748 0.1666 0.1683 0.1684 0.1803 0.1874
0.1874 0.3316 0.3203 0.3097 0.2993 0.2911 0.2687 0.2234 0.2303 0.2426
0.2457 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.42736274
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400819.35075516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20595077
PAW double counting = 61453.66955587 -59832.32461289
entropy T*S EENTRO = 0.00126385
eigenvalues EBANDS = -2498.13095749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.40419735 eV
energy without entropy = -417.40546120 energy(sigma->0) = -417.40461863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11556
total energy-change (2. order) :-0.4251224E-01 (-0.1115777E-03)
number of electron 674.0000008 magnetization 0.0869466
augmentation part 200.1719325 magnetization 0.0756947
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.198819 electrons x Angstroem
Tr[quadrupol] -14412.855052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001156 eV
added-field ion interaction -16.575728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11234E-01 rms(broyden)= 0.11233E-01
rms(prec ) = 0.15069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
23.1940 9.9460 2.7852 1.9733 1.9733 2.2634 2.0831 2.0831 1.4696 1.4696
1.1551 1.1551 0.8343 0.8343 0.7153 0.7153 0.7139 0.6190 0.6190 0.5296
0.4413 0.4413 0.3950 0.1345 0.3756 0.3581 0.1666 0.1684 0.1684 0.1817
0.1879 0.1879 0.3234 0.3162 0.3004 0.3004 0.2748 0.2691 0.2234 0.2291
0.2428 0.2454 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.07534056
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400820.13423914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16709291
PAW double counting = 61453.59526847 -59832.24266957
entropy T*S EENTRO = 0.00112023
eigenvalues EBANDS = -2493.00661801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44670959 eV
energy without entropy = -417.44782982 energy(sigma->0) = -417.44708300
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10407
total energy-change (2. order) :-0.3664674E-01 (-0.3346111E-04)
number of electron 674.0000008 magnetization 0.0166944
augmentation part 200.1718308 magnetization 0.0080502
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.208062 electrons x Angstroem
Tr[quadrupol] -14412.762831
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001266 eV
added-field ion interaction -19.208651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79439E-02 rms(broyden)= 0.79435E-02
rms(prec ) = 0.10530E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
23.3167 10.2459 2.7525 1.9703 1.9703 2.4251 2.0593 2.0593 1.5700 1.5700
1.1265 1.1265 0.8468 0.8468 0.7811 0.7811 0.6732 0.6732 0.6158 0.5289
0.4881 0.4881 0.4746 0.1314 0.3921 0.3646 0.3646 0.1666 0.1682 0.1685
0.1812 0.1876 0.1876 0.3158 0.3080 0.3080 0.3003 0.2742 0.2233 0.2299
0.2675 0.2427 0.2455 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.44230772
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400821.01763684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13211546
PAW double counting = 61452.73877611 -59831.38915990
entropy T*S EENTRO = 0.00110697
eigenvalues EBANDS = -2489.48886081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48335633 eV
energy without entropy = -417.48446330 energy(sigma->0) = -417.48372532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9726
total energy-change (2. order) :-0.2001686E-01 (-0.1542860E-04)
number of electron 674.0000008 magnetization -0.0267684
augmentation part 200.1722077 magnetization -0.0224600
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.214451 electrons x Angstroem
Tr[quadrupol] -14412.758805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001345 eV
added-field ion interaction -20.438358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54412E-02 rms(broyden)= 0.54409E-02
rms(prec ) = 0.66252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3277
18.1296 8.7283 1.8402 1.8402 2.0859 2.0859 1.9053 1.6852 1.6852 0.9820
0.9820 0.8743 0.8743 0.7304 0.7304 0.6086 0.6086 0.6628 0.5215 0.4014
0.3517 0.3517 0.3637 0.3100 0.3100 0.1491 0.3280 0.1660 0.1669 0.1693
0.1877 0.1989 0.3034 0.2924 0.2741 0.2655 0.2329 0.2329 0.2461 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.21252215
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400821.85396840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11335848
PAW double counting = 61452.18543634 -59830.83451921
entropy T*S EENTRO = 0.00117307
eigenvalues EBANDS = -2487.42537057
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.50337319 eV
energy without entropy = -417.50454626 energy(sigma->0) = -417.50376421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9191
total energy-change (2. order) :-0.9933567E-02 (-0.8800050E-05)
number of electron 674.0000008 magnetization -0.0219059
augmentation part 200.1721765 magnetization -0.0099911
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.218322 electrons x Angstroem
Tr[quadrupol] -14412.781596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001394 eV
added-field ion interaction -20.807233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42259E-02 rms(broyden)= 0.42256E-02
rms(prec ) = 0.44615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3449
18.1582 9.4074 1.8455 1.8455 2.2487 2.2487 2.0258 1.5557 1.5557 1.4655
0.9611 0.9611 0.8521 0.7770 0.7364 0.7364 0.6313 0.6313 0.5031 0.3983
0.3983 0.4234 0.3655 0.3587 0.1490 0.3100 0.3100 0.1660 0.1670 0.1693
0.3161 0.1877 0.1984 0.2905 0.2975 0.2718 0.2606 0.2327 0.2327 0.2461
0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.84359840
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400822.70851206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10794205
PAW double counting = 61452.43874998 -59831.08817251
entropy T*S EENTRO = 0.00119782
eigenvalues EBANDS = -2486.20610538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51330676 eV
energy without entropy = -417.51450458 energy(sigma->0) = -417.51370603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8957
total energy-change (2. order) :-0.6338229E-02 (-0.7877055E-05)
number of electron 674.0000008 magnetization -0.0146595
augmentation part 200.1720100 magnetization -0.0059778
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.224849 electrons x Angstroem
Tr[quadrupol] -14412.810832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001479 eV
added-field ion interaction -21.429330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36360E-02 rms(broyden)= 0.36357E-02
rms(prec ) = 0.38960E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3442
18.1758 9.7140 2.3885 2.3885 1.8494 1.8494 2.0869 1.6377 1.6377 1.5225
0.9463 0.9463 0.8171 0.8171 0.7577 0.7577 0.6319 0.6319 0.5069 0.4169
0.4169 0.4262 0.4069 0.3643 0.1480 0.3463 0.1660 0.1670 0.1693 0.1877
0.1984 0.3092 0.3092 0.3026 0.2855 0.2855 0.2716 0.2607 0.2318 0.2318
0.2461 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.22141613
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400823.80642066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10271576
PAW double counting = 61452.03661219 -59830.68350413
entropy T*S EENTRO = 0.00119694
eigenvalues EBANDS = -2484.48965617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51964499 eV
energy without entropy = -417.52084192 energy(sigma->0) = -417.52004397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8028
total energy-change (2. order) :-0.1842165E-02 (-0.3463209E-05)
number of electron 674.0000008 magnetization -0.0081298
augmentation part 200.1718636 magnetization -0.0018788
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.230300 electrons x Angstroem
Tr[quadrupol] -14412.814691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001552 eV
added-field ion interaction -22.635912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23221E-02 rms(broyden)= 0.23216E-02
rms(prec ) = 0.25506E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3512
18.1596 10.0834 3.0102 1.8466 1.8466 2.1621 2.0222 1.7628 1.7628 1.4748
0.9364 0.9364 0.8764 0.8764 0.8013 0.7173 0.7173 0.5886 0.5886 0.5434
0.4805 0.4805 0.4096 0.1360 0.3808 0.3689 0.1662 0.1672 0.1695 0.1878
0.1966 0.3310 0.2143 0.3101 0.2973 0.2864 0.2864 0.2775 0.2686 0.2386
0.2460 0.2460 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.01476180
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400824.96955244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10194727
PAW double counting = 61451.76112023 -59830.40660603
entropy T*S EENTRO = 0.00121368
eigenvalues EBANDS = -2482.12236661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52148715 eV
energy without entropy = -417.52270083 energy(sigma->0) = -417.52189171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7208
total energy-change (2. order) :-0.8443278E-03 (-0.1931580E-05)
number of electron 674.0000008 magnetization -0.0021864
augmentation part 200.1718076 magnetization 0.0024184
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.234144 electrons x Angstroem
Tr[quadrupol] -14412.813206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001604 eV
added-field ion interaction -23.712397 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17381E-02 rms(broyden)= 0.17377E-02
rms(prec ) = 0.20112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3556
18.2270 10.5364 3.2646 1.8379 1.8379 2.1761 1.8573 1.8573 1.8773 1.4738
0.9775 0.9775 0.9737 0.9737 0.8145 0.7212 0.7212 0.5963 0.5963 0.6117
0.4738 0.4738 0.4598 0.1195 0.3933 0.3709 0.3585 0.1662 0.1671 0.1696
0.1869 0.1938 0.2079 0.3201 0.3109 0.2995 0.2907 0.2763 0.2709 0.2509
0.2408 0.2461 0.2461 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.93822480
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400825.94840485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10265667
PAW double counting = 61451.70146257 -59830.34645583
entropy T*S EENTRO = 0.00120758
eigenvalues EBANDS = -2480.06901739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52233148 eV
energy without entropy = -417.52353906 energy(sigma->0) = -417.52273401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6753
total energy-change (2. order) :-0.6795666E-03 (-0.1126823E-05)
number of electron 674.0000008 magnetization 0.0032844
augmentation part 200.1717030 magnetization 0.0062892
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.236395 electrons x Angstroem
Tr[quadrupol] -14412.830490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001635 eV
added-field ion interaction -23.940302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10140E-02 rms(broyden)= 0.10134E-02
rms(prec ) = 0.11805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1880
11.7762 8.9246 2.8345 2.4256 1.4380 1.4380 1.8455 1.5912 1.5912 1.2785
0.9322 0.8660 0.8660 0.6435 0.6435 0.7225 0.7225 0.6503 0.6503 0.4997
0.1028 0.4084 0.3908 0.3768 0.3424 0.1660 0.1666 0.1695 0.1878 0.1971
0.3154 0.3037 0.2945 0.2732 0.2693 0.2360 0.2456 0.2456 0.2462 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.71028868
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400826.52282818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10339561
PAW double counting = 61451.64847962 -59830.29210775
entropy T*S EENTRO = 0.00121171
eigenvalues EBANDS = -2479.26944569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52301105 eV
energy without entropy = -417.52422276 energy(sigma->0) = -417.52341495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6241
total energy-change (2. order) :-0.4200813E-03 (-0.4948352E-06)
number of electron 674.0000008 magnetization 0.0018454
augmentation part 200.1717216 magnetization 0.0030475
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.236771 electrons x Angstroem
Tr[quadrupol] -14412.863034
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001640 eV
added-field ion interaction -23.271951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99012E-03 rms(broyden)= 0.98961E-03
rms(prec ) = 0.11800E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1960
12.1001 8.8922 3.0206 2.2727 1.4507 1.4507 1.9025 1.9025 1.5440 1.5440
0.9221 0.9221 0.7801 0.7801 0.8513 0.6948 0.6948 0.6284 0.6284 0.5084
0.1110 0.4045 0.4045 0.3906 0.3627 0.1659 0.1665 0.1694 0.1877 0.1918
0.3380 0.3159 0.3053 0.2841 0.2276 0.2721 0.2683 0.2460 0.2460 0.2462
0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.37863404
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400826.54812035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10353186
PAW double counting = 61451.56371580 -59830.20617766
entropy T*S EENTRO = 0.00120705
eigenvalues EBANDS = -2479.91421682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52343113 eV
energy without entropy = -417.52463818 energy(sigma->0) = -417.52383348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5149
total energy-change (2. order) :-0.4782414E-03 (-0.4376329E-06)
number of electron 674.0000008 magnetization 0.0009633
augmentation part 200.1716768 magnetization 0.0019149
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.237591 electrons x Angstroem
Tr[quadrupol] -14412.903911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001651 eV
added-field ion interaction -22.643675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69876E-03 rms(broyden)= 0.69810E-03
rms(prec ) = 0.87905E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2012
12.2851 8.9429 3.1524 2.3211 2.3211 1.4843 1.4843 1.7513 1.5490 1.5490
0.8924 0.8924 0.9305 0.9305 0.8318 0.6361 0.6361 0.6694 0.5997 0.5997
0.5148 0.1106 0.4157 0.3919 0.3741 0.3485 0.1662 0.1662 0.1694 0.1877
0.1913 0.3194 0.3104 0.3045 0.2277 0.2751 0.2707 0.2667 0.2425 0.2470
0.2448 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.00689920
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400826.76682184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10378345
PAW double counting = 61451.54815047 -59830.19019910
entropy T*S EENTRO = 0.00120480
eigenvalues EBANDS = -2480.32492130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52390937 eV
energy without entropy = -417.52511417 energy(sigma->0) = -417.52431097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4156
total energy-change (2. order) :-0.2253817E-03 (-0.1526467E-06)
number of electron 674.0000008 magnetization -0.0017586
augmentation part 200.1717109 magnetization -0.0009949
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.237905 electrons x Angstroem
Tr[quadrupol] -14412.942622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001656 eV
added-field ion interaction -21.963820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51433E-03 rms(broyden)= 0.51345E-03
rms(prec ) = 0.65743E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2041
12.4121 9.0084 3.1758 2.5181 2.5181 1.4666 1.4666 1.6092 1.5510 1.5510
1.1739 1.0065 0.8751 0.8751 0.8192 0.7404 0.6657 0.6657 0.6314 0.6314
0.5347 0.1113 0.4097 0.4097 0.3878 0.3768 0.3485 0.1661 0.1664 0.1694
0.1880 0.1914 0.3195 0.3100 0.3057 0.2280 0.2744 0.2716 0.2672 0.2446
0.2446 0.2430 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.68674917
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400826.86962116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10394173
PAW double counting = 61451.51080614 -59830.15274481
entropy T*S EENTRO = 0.00120566
eigenvalues EBANDS = -2480.90246644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52413475 eV
energy without entropy = -417.52534042 energy(sigma->0) = -417.52453664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4591
total energy-change (2. order) :-0.2282950E-03 (-0.1591392E-06)
number of electron 674.0000008 magnetization -0.0036041
augmentation part 200.1718202 magnetization -0.0025858
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.238455 electrons x Angstroem
Tr[quadrupol] -14412.983589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001663 eV
added-field ion interaction -21.303110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41134E-03 rms(broyden)= 0.41021E-03
rms(prec ) = 0.49115E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2062
12.3936 8.9221 3.3404 2.5955 2.5955 1.5218 1.5218 1.6122 1.6122 1.5896
1.5896 0.8613 0.8613 0.8714 0.8537 0.8537 0.6538 0.6538 0.6216 0.6216
0.6246 0.5066 0.1113 0.4089 0.3926 0.3749 0.1663 0.1663 0.1693 0.1880
0.1914 0.3474 0.3368 0.3161 0.3071 0.2994 0.2275 0.2738 0.2706 0.2670
0.2449 0.2449 0.2426 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.34745224
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400827.01088745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10384962
PAW double counting = 61451.39211986 -59830.03371840
entropy T*S EENTRO = 0.00120865
eigenvalues EBANDS = -2481.42238252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52436305 eV
energy without entropy = -417.52557170 energy(sigma->0) = -417.52476593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4321
total energy-change (2. order) :-0.1169601E-03 (-0.1460603E-06)
number of electron 674.0000008 magnetization -0.0025816
augmentation part 200.1718186 magnetization -0.0012495
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.239251 electrons x Angstroem
Tr[quadrupol] -14413.028096
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001675 eV
added-field ion interaction -20.660409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38409E-03 rms(broyden)= 0.38289E-03
rms(prec ) = 0.40999E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0922
11.1968 3.6612 3.6612 2.5429 1.5060 1.5060 1.9782 1.5221 1.3870 1.3870
1.2982 0.9875 0.9875 0.8286 0.6782 0.6782 0.7121 0.6736 0.6399 0.5121
0.1041 0.4225 0.3898 0.3747 0.1687 0.1658 0.1666 0.1959 0.3480 0.3178
0.3178 0.3094 0.2934 0.2327 0.2717 0.2692 0.2678 0.2404 0.2454 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.99014199
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400827.24872990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10391567
PAW double counting = 61451.33076284 -59829.97237832
entropy T*S EENTRO = 0.00121128
eigenvalues EBANDS = -2481.82739852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52448001 eV
energy without entropy = -417.52569129 energy(sigma->0) = -417.52488377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3145
total energy-change (2. order) :-0.3152225E-04 (-0.5362863E-07)
number of electron 674.0000008 magnetization -0.0014796
augmentation part 200.1717775 magnetization -0.0004880
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.239841 electrons x Angstroem
Tr[quadrupol] -14413.072037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001683 eV
added-field ion interaction -19.995755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29235E-03 rms(broyden)= 0.29080E-03
rms(prec ) = 0.31116E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0978
11.2024 3.9999 3.6236 2.7002 1.5232 1.5232 1.9651 1.5251 1.5251 1.4005
1.4005 1.0299 0.9449 0.8109 0.8109 0.6688 0.6688 0.6682 0.6682 0.5608
0.5169 0.1041 0.4047 0.3730 0.3730 0.1660 0.1664 0.1687 0.1926 0.3485
0.3177 0.3084 0.2930 0.2869 0.2702 0.2684 0.2670 0.2347 0.2389 0.2452
0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.65478734
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400827.46885115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10426099
PAW double counting = 61451.35549013 -59829.99756531
entropy T*S EENTRO = 0.00121061
eigenvalues EBANDS = -2482.27183909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52451153 eV
energy without entropy = -417.52572214 energy(sigma->0) = -417.52491507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2977
total energy-change (2. order) :-0.2918313E-04 (-0.3305736E-07)
number of electron 674.0000008 magnetization 0.0008458
augmentation part 200.1717550 magnetization 0.0014758
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.240144 electrons x Angstroem
Tr[quadrupol] -14413.112479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001687 eV
added-field ion interaction -19.304495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21144E-03 rms(broyden)= 0.20929E-03
rms(prec ) = 0.22767E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1015
11.1979 4.4624 3.5726 2.8241 1.5755 1.5755 1.9678 1.5583 1.5583 1.4295
1.4295 1.0600 0.8891 0.8891 0.8487 0.6843 0.6843 0.6635 0.6354 0.5733
0.5331 0.1020 0.4443 0.3979 0.3740 0.1656 0.1687 0.1669 0.1911 0.3465
0.3419 0.3181 0.3136 0.2928 0.2359 0.2387 0.2387 0.2434 0.2708 0.2708
0.2653 0.2653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.34604282
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400827.59034038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10444736
PAW double counting = 61451.37528108 -59830.01759021
entropy T*S EENTRO = 0.00121039
eigenvalues EBANDS = -2482.84158671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52454071 eV
energy without entropy = -417.52575110 energy(sigma->0) = -417.52494418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3155
total energy-change (2. order) :-0.1558650E-04 (-0.4324621E-07)
number of electron 674.0000008 magnetization 0.0011636
augmentation part 200.1716943 magnetization 0.0012253
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.240536 electrons x Angstroem
Tr[quadrupol] -14413.116808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001693 eV
added-field ion interaction -19.336041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16002E-03 rms(broyden)= 0.15715E-03
rms(prec ) = 0.19121E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1089
11.2713 4.5965 3.5595 3.0139 1.5904 1.5904 1.9199 1.7883 1.5371 1.5371
1.5608 1.0284 1.0284 0.9590 0.8465 0.6294 0.6294 0.7043 0.7043 0.6509
0.5494 0.4809 0.1038 0.4090 0.3866 0.3709 0.3526 0.1659 0.1665 0.1684
0.1888 0.2009 0.3185 0.3175 0.2956 0.2725 0.2725 0.2756 0.2704 0.2365
0.2489 0.2398 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.31449148
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400827.72020971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10468693
PAW double counting = 61451.38988515 -59830.03230435
entropy T*S EENTRO = 0.00121134
eigenvalues EBANDS = -2482.68031210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52455630 eV
energy without entropy = -417.52576764 energy(sigma->0) = -417.52496008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) :-0.2739093E-04 (-0.4062258E-07)
number of electron 674.0000008 magnetization 0.0021655
augmentation part 200.1716919 magnetization 0.0021118
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.239949 electrons x Angstroem
Tr[quadrupol] -14413.628733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001684 eV
added-field ion interaction -9.265982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60086E-03 rms(broyden)= 0.60007E-03
rms(prec ) = 0.87728E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1106
11.2437 4.6161 3.7140 3.0237 1.7291 1.7291 2.1362 1.7857 1.6054 1.6054
1.3693 1.0591 1.0591 1.0433 0.8421 0.0292 0.6144 0.6144 0.7031 0.7031
0.6906 0.6542 0.5393 0.4230 0.1762 0.1687 0.1659 0.1664 0.3906 0.3695
0.3584 0.3584 0.1967 0.3205 0.3171 0.2374 0.2397 0.2432 0.2487 0.2835
0.2681 0.2750 0.2750 0.2756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.38455935
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400827.80160383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10480578
PAW double counting = 61451.39665459 -59830.03927956
entropy T*S EENTRO = 0.00121142
eigenvalues EBANDS = -2492.66892640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52458369 eV
energy without entropy = -417.52579511 energy(sigma->0) = -417.52498750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2569
total energy-change (2. order) : 0.4542169E-05 (-0.1093257E-07)
number of electron 674.0000008 magnetization 0.0021655
augmentation part 200.1716919 magnetization 0.0021118
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.239810 electrons x Angstroem
Tr[quadrupol] -14413.847235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001682 eV
added-field ion interaction -4.967608 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.68293489
Ewald energy TEWEN = 350881.14736164
-Hartree energ DENC = -400827.81363628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10484438
PAW double counting = 61451.39457765 -59830.03713652
entropy T*S EENTRO = 0.00121142
eigenvalues EBANDS = -2496.95536963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52457915 eV
energy without entropy = -417.52579057 energy(sigma->0) = -417.52498296
--------------------------------------------------------------------------------------------------------
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 -73.7786 2 -73.7764 3 -73.7833 4 -73.7691 5 -73.7776
6 -73.7545 7 -73.7742 8 -73.7727 9 -73.7641 10 -73.7719
11 -73.7743 12 -73.7768 13 -73.7612 14 -73.7712 15 -73.7726
16 -73.7564 17 -74.2988 18 -74.2914 19 -74.3024 20 -74.2920
21 -74.2941 22 -74.2948 23 -74.2889 24 -74.2740 25 -74.2978
26 -74.3031 27 -74.2902 28 -74.2819 29 -74.3071 30 -74.3026
31 -74.2717 32 -74.3059 33 -74.3129 34 -74.2859 35 -74.3256
36 -74.3018 37 -74.2912 38 -74.3006 39 -74.2970 40 -74.2985
41 -74.2967 42 -74.3144 43 -74.3070 44 -74.2933 45 -74.2893
46 -74.3003 47 -74.3035 48 -74.2901 49 -73.9287 50 -73.7589
51 -73.9883 52 -73.7726 53 -73.7881 54 -73.8020 55 -73.7881
56 -73.8114 57 -73.7696 58 -73.7836 59 -73.7974 60 -73.7986
61 -73.8175 62 -73.7753 63 -73.8209 64 -73.8127 65 -41.2999
66 -40.4236 67 -39.5701 68 -40.2763 69 -77.7139 70 -76.7057
71 -76.4848 72 -76.6560 73 -95.0504
E-fermi : -0.1294 XC(G=0): -5.1568 alpha+bet : -5.3912
Fermi energy: -0.1293695173
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2666 1.00000
2 -22.1458 1.00000
3 -21.0368 1.00000
4 -20.6563 1.00000
5 -10.8759 1.00000
6 -9.7317 1.00000
7 -9.5783 1.00000
8 -9.2271 1.00000
9 -8.3714 1.00000
10 -7.9034 1.00000
11 -7.8942 1.00000
12 -7.8915 1.00000
13 -7.8881 1.00000
14 -7.8867 1.00000
15 -7.8815 1.00000
16 -7.3147 1.00000
17 -7.2295 1.00000
18 -7.2014 1.00000
19 -6.9756 1.00000
20 -6.9624 1.00000
21 -6.9573 1.00000
22 -6.8793 1.00000
23 -6.8234 1.00000
24 -6.8164 1.00000
25 -6.8153 1.00000
26 -6.8100 1.00000
27 -6.8067 1.00000
28 -6.7980 1.00000
29 -6.7955 1.00000
30 -6.7919 1.00000
31 -6.7744 1.00000
32 -6.6652 1.00000
33 -6.5913 1.00000
34 -6.3602 1.00000
35 -6.3547 1.00000
36 -6.3512 1.00000
37 -6.0696 1.00000
38 -6.0623 1.00000
39 -6.0568 1.00000
40 -6.0557 1.00000
41 -6.0512 1.00000
42 -6.0492 1.00000
43 -6.0465 1.00000
44 -6.0464 1.00000
45 -6.0447 1.00000
46 -6.0436 1.00000
47 -6.0428 1.00000
48 -6.0406 1.00000
49 -6.0396 1.00000
50 -6.0373 1.00000
51 -6.0343 1.00000
52 -5.9520 1.00000
53 -5.9476 1.00000
54 -5.9458 1.00000
55 -5.9009 1.00000
56 -5.8974 1.00000
57 -5.8889 1.00000
58 -5.8816 1.00000
59 -5.8805 1.00000
60 -5.8781 1.00000
61 -5.7270 1.00000
62 -5.7048 1.00000
63 -5.6943 1.00000
64 -5.6917 1.00000
65 -5.6875 1.00000
66 -5.6857 1.00000
67 -5.5796 1.00000
68 -5.5681 1.00000
69 -5.5647 1.00000
70 -5.5625 1.00000
71 -5.5603 1.00000
72 -5.5588 1.00000
73 -5.4286 1.00000
74 -5.2250 1.00000
75 -5.2171 1.00000
76 -5.2155 1.00000
77 -5.2126 1.00000
78 -5.2105 1.00000
79 -5.2071 1.00000
80 -5.1306 1.00000
81 -5.1219 1.00000
82 -5.1180 1.00000
83 -5.0903 1.00000
84 -5.0550 1.00000
85 -5.0533 1.00000
86 -5.0509 1.00000
87 -5.0483 1.00000
88 -5.0196 1.00000
89 -5.0186 1.00000
90 -5.0130 1.00000
91 -5.0110 1.00000
92 -5.0070 1.00000
93 -5.0040 1.00000
94 -4.9946 1.00000
95 -4.7656 1.00000
96 -4.6252 1.00000
97 -4.6071 1.00000
98 -4.6041 1.00000
99 -4.5972 1.00000
100 -4.5933 1.00000
101 -4.5785 1.00000
102 -4.5595 1.00000
103 -4.5563 1.00000
104 -4.5533 1.00000
105 -4.5474 1.00000
106 -4.5445 1.00000
107 -4.5399 1.00000
108 -4.5389 1.00000
109 -4.5368 1.00000
110 -4.5338 1.00000
111 -4.5293 1.00000
112 -4.5223 1.00000
113 -4.4754 1.00000
114 -4.4116 1.00000
115 -4.4099 1.00000
116 -4.4080 1.00000
117 -4.4024 1.00000
118 -4.3983 1.00000
119 -4.3573 1.00000
120 -4.2188 1.00000
121 -4.1306 1.00000
122 -4.1260 1.00000
123 -4.1230 1.00000
124 -4.1145 1.00000
125 -4.1113 1.00000
126 -4.1092 1.00000
127 -4.1069 1.00000
128 -4.1036 1.00000
129 -4.0398 1.00000
130 -4.0358 1.00000
131 -4.0297 1.00000
132 -3.9964 1.00000
133 -3.9871 1.00000
134 -3.9660 1.00000
135 -3.9598 1.00000
136 -3.9576 1.00000
137 -3.9536 1.00000
138 -3.9509 1.00000
139 -3.8976 1.00000
140 -3.8281 1.00000
141 -3.8206 1.00000
142 -3.8119 1.00000
143 -3.8108 1.00000
144 -3.8080 1.00000
145 -3.7988 1.00000
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148 -3.7800 1.00000
149 -3.7455 1.00000
150 -3.6830 1.00000
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160 -3.4799 1.00000
161 -3.3439 1.00000
162 -3.3315 1.00000
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165 -3.3254 1.00000
166 -3.3170 1.00000
167 -3.2569 1.00000
168 -3.2502 1.00000
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170 -3.2327 1.00000
171 -3.2196 1.00000
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174 -3.2073 1.00000
175 -3.1653 1.00000
176 -3.1611 1.00000
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178 -3.1379 1.00000
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180 -3.1303 1.00000
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184 -3.1234 1.00000
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186 -3.1176 1.00000
187 -3.1171 1.00000
188 -3.1155 1.00000
189 -3.1139 1.00000
190 -3.1126 1.00000
191 -3.1076 1.00000
192 -3.1047 1.00000
193 -3.1005 1.00000
194 -3.0832 1.00000
195 -3.0492 1.00000
196 -3.0001 1.00000
197 -2.9962 1.00000
198 -2.9921 1.00000
199 -2.9894 1.00000
200 -2.9848 1.00000
201 -2.9819 1.00000
202 -2.9501 1.00000
203 -2.9438 1.00000
204 -2.9354 1.00000
205 -2.9245 1.00000
206 -2.9173 1.00000
207 -2.9052 1.00000
208 -2.8760 1.00000
209 -2.8528 1.00000
210 -2.8359 1.00000
211 -2.8347 1.00000
212 -2.8175 1.00000
213 -2.8100 1.00000
214 -2.8049 1.00000
215 -2.7951 1.00000
216 -2.7893 1.00000
217 -2.7534 1.00000
218 -2.6503 1.00000
219 -2.4288 1.00000
220 -2.4243 1.00000
221 -2.4214 1.00000
222 -2.4181 1.00000
223 -2.4150 1.00000
224 -2.4090 1.00000
225 -2.3607 1.00000
226 -2.3557 1.00000
227 -2.3555 1.00000
228 -2.3521 1.00000
229 -2.3496 1.00000
230 -2.3470 1.00000
231 -2.3020 1.00000
232 -2.2971 1.00000
233 -2.2920 1.00000
234 -2.2408 1.00000
235 -2.2324 1.00000
236 -2.2145 1.00000
237 -2.1561 1.00000
238 -2.1530 1.00000
239 -2.1514 1.00000
240 -2.1438 1.00000
241 -2.1430 1.00000
242 -2.1285 1.00000
243 -2.0689 1.00000
244 -2.0659 1.00000
245 -2.0636 1.00000
246 -2.0611 1.00000
247 -2.0343 1.00000
248 -1.9608 1.00000
249 -1.7871 1.00000
250 -1.7787 1.00000
251 -1.7728 1.00000
252 -1.7560 1.00000
253 -1.7540 1.00000
254 -1.7517 1.00000
255 -1.7165 1.00000
256 -1.7063 1.00000
257 -1.7007 1.00000
258 -1.6860 1.00000
259 -1.6810 1.00000
260 -1.6786 1.00000
261 -1.6751 1.00000
262 -1.6691 1.00000
263 -1.6478 1.00000
264 -1.6459 1.00000
265 -1.6429 1.00000
266 -1.6392 1.00000
267 -1.6364 1.00000
268 -1.6313 1.00000
269 -1.4808 1.00000
270 -1.4773 1.00000
271 -1.4749 1.00000
272 -1.4625 1.00000
273 -1.4544 1.00000
274 -1.4505 1.00000
275 -1.4214 1.00000
276 -1.4164 1.00000
277 -1.4054 1.00000
278 -1.4009 1.00000
279 -1.3888 1.00000
280 -1.3698 1.00000
281 -1.3530 1.00000
282 -1.3500 1.00000
283 -1.3472 1.00000
284 -1.3398 1.00000
285 -1.3207 1.00000
286 -1.3134 1.00000
287 -1.2974 1.00000
288 -1.2026 1.00000
289 -1.1985 1.00000
290 -1.1875 1.00000
291 -1.1841 1.00000
292 -1.1820 1.00000
293 -1.1772 1.00000
294 -1.1679 1.00000
295 -1.0842 1.00000
296 -1.0777 1.00000
297 -1.0725 1.00000
298 -0.9001 1.00000
299 -0.8934 1.00000
300 -0.8539 1.00000
301 -0.6884 1.00000
302 -0.6806 1.00000
303 -0.6691 1.00000
304 -0.6631 1.00000
305 -0.6598 1.00000
306 -0.6578 1.00000
307 -0.6064 1.00000
308 -0.6024 1.00000
309 -0.5657 1.00000
310 -0.4759 1.00000
311 -0.4677 1.00000
312 -0.4640 1.00000
313 -0.4589 1.00000
314 -0.4359 1.00000
315 -0.4020 1.00000
316 -0.3537 1.00000
317 -0.3410 1.00000
318 -0.2977 1.00001
319 -0.2658 1.00039
320 -0.2627 1.00053
321 -0.2586 1.00079
322 -0.1578 0.90495
323 -0.1503 0.82210
324 -0.1055 0.14283
325 -0.1029 0.11380
326 -0.0933 0.03293
327 -0.0906 0.01655
328 -0.0893 0.00974
329 -0.0860 -0.00522
330 -0.0839 -0.01302
331 -0.0819 -0.01905
332 -0.0796 -0.02461
333 -0.0791 -0.02570
334 -0.0723 -0.03428
335 -0.0578 -0.03056
336 -0.0298 -0.00824
337 -0.0282 -0.00740
338 -0.0257 -0.00628
339 0.1061 -0.00000
340 0.1248 -0.00000
341 0.1304 -0.00000
342 0.1353 -0.00000
343 0.1503 -0.00000
344 0.1530 -0.00000
345 0.1534 -0.00000
346 0.1616 -0.00000
347 0.1668 -0.00000
348 0.1700 -0.00000
349 0.1714 -0.00000
350 0.1755 -0.00000
351 0.1783 -0.00000
352 0.2017 -0.00000
353 0.2847 -0.00000
354 0.4370 -0.00000
355 0.4438 -0.00000
356 0.4518 -0.00000
357 0.4869 -0.00000
358 0.4874 -0.00000
359 0.4883 -0.00000
360 0.5342 -0.00000
361 0.6345 -0.00000
362 0.8116 -0.00000
363 0.8209 -0.00000
364 0.8607 -0.00000
365 1.9330 0.00000
366 1.9355 0.00000
367 1.9381 0.00000
368 1.9394 0.00000
369 1.9398 0.00000
370 1.9410 0.00000
371 2.1867 0.00000
372 2.2035 0.00000
373 2.2301 0.00000
374 2.2432 0.00000
375 2.2519 0.00000
376 2.2671 0.00000
377 2.2722 0.00000
378 2.2800 0.00000
379 2.4075 0.00000
380 2.4589 0.00000
381 2.4646 0.00000
382 2.4703 0.00000
383 2.4744 0.00000
384 2.4875 0.00000
385 2.5220 0.00000
386 2.6034 0.00000
387 2.6112 0.00000
388 2.6316 0.00000
389 2.9427 0.00000
390 2.9471 0.00000
391 2.9602 0.00000
392 3.5380 0.00000
393 3.5661 0.00000
394 3.5746 0.00000
395 3.5858 0.00000
396 3.6224 0.00000
397 3.6690 0.00000
398 4.1838 0.00000
399 4.3671 0.00000
400 4.4138 0.00000
401 4.5309 0.00000
402 4.5545 0.00000
403 4.6275 0.00000
404 4.7348 0.00000
405 4.9041 0.00000
406 5.0211 0.00000
407 5.1715 0.00000
408 5.3091 0.00000
409 5.3958 0.00000
410 5.4150 0.00000
411 5.4425 0.00000
412 5.4649 0.00000
413 5.5119 0.00000
414 5.5444 0.00000
415 5.7025 0.00000
416 5.8131 0.00000
417 5.8653 0.00000
418 5.9312 0.00000
419 5.9333 0.00000
420 5.9617 0.00000
421 6.0334 0.00000
422 6.0854 0.00000
423 6.1041 0.00000
424 6.2644 0.00000
425 6.2915 0.00000
426 6.3897 0.00000
427 6.4327 0.00000
428 6.4528 0.00000
429 6.5132 0.00000
430 6.5391 0.00000
431 6.5860 0.00000
432 6.7192 0.00000
433 6.7445 0.00000
434 6.7715 0.00000
435 6.7982 0.00000
436 6.8145 0.00000
437 6.9097 0.00000
438 7.0516 0.00000
439 7.0926 0.00000
440 7.1796 0.00000
441 7.2096 0.00000
442 7.2443 0.00000
443 7.2516 0.00000
444 7.2759 0.00000
445 7.2944 0.00000
446 7.3395 0.00000
447 7.3790 0.00000
448 7.4518 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.2665 1.00000
2 -22.1457 1.00000
3 -21.0367 1.00000
4 -20.6563 1.00000
5 -10.8759 1.00000
6 -9.5801 1.00000
7 -9.4864 1.00000
8 -9.2267 1.00000
9 -8.8073 1.00000
10 -8.1999 1.00000
11 -8.1945 1.00000
12 -8.1314 1.00000
13 -7.5003 1.00000
14 -7.3190 1.00000
15 -7.3060 1.00000
16 -7.2653 1.00000
17 -7.1759 1.00000
18 -7.0187 1.00000
19 -6.9755 1.00000
20 -6.9718 1.00000
21 -6.9635 1.00000
22 -6.9610 1.00000
23 -6.8716 1.00000
24 -6.7909 1.00000
25 -6.7774 1.00000
26 -6.7327 1.00000
27 -6.6652 1.00000
28 -6.6330 1.00000
29 -6.6300 1.00000
30 -6.5958 1.00000
31 -6.5921 1.00000
32 -6.5663 1.00000
33 -6.5626 1.00000
34 -6.4660 1.00000
35 -6.4584 1.00000
36 -6.4305 1.00000
37 -6.3519 1.00000
38 -6.3480 1.00000
39 -6.3364 1.00000
40 -6.2447 1.00000
41 -6.2312 1.00000
42 -6.2294 1.00000
43 -6.2052 1.00000
44 -6.2019 1.00000
45 -6.1008 1.00000
46 -6.0919 1.00000
47 -6.0790 1.00000
48 -6.0423 1.00000
49 -5.9953 1.00000
50 -5.9885 1.00000
51 -5.9235 1.00000
52 -5.9196 1.00000
53 -5.8997 1.00000
54 -5.8918 1.00000
55 -5.8741 1.00000
56 -5.8703 1.00000
57 -5.8557 1.00000
58 -5.8421 1.00000
59 -5.8319 1.00000
60 -5.8279 1.00000
61 -5.8230 1.00000
62 -5.8186 1.00000
63 -5.8132 1.00000
64 -5.8106 1.00000
65 -5.7355 1.00000
66 -5.7311 1.00000
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69 -5.6010 1.00000
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76 -5.4046 1.00000
77 -5.3991 1.00000
78 -5.3512 1.00000
79 -5.2801 1.00000
80 -5.2754 1.00000
81 -5.1702 1.00000
82 -5.1610 1.00000
83 -5.1017 1.00000
84 -5.0961 1.00000
85 -5.0617 1.00000
86 -5.0499 1.00000
87 -5.0376 1.00000
88 -4.9578 1.00000
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90 -4.9340 1.00000
91 -4.9230 1.00000
92 -4.8989 1.00000
93 -4.8790 1.00000
94 -4.8668 1.00000
95 -4.8569 1.00000
96 -4.8219 1.00000
97 -4.7759 1.00000
98 -4.7570 1.00000
99 -4.7384 1.00000
100 -4.6993 1.00000
101 -4.6861 1.00000
102 -4.6550 1.00000
103 -4.6490 1.00000
104 -4.6241 1.00000
105 -4.6154 1.00000
106 -4.5877 1.00000
107 -4.5683 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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) -37.65699
E6 (eV) : -19.9043
E8 (eV) : -17.7527
% 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 386560.81184385763.66507************ -261.58957 123.64901 181.89656
Hartree396795.10671396146.47045************ -138.80071 105.13597 184.94984
E(xc) -2989.90802 -2990.63168 -3009.93429 -0.48117 0.07873 -0.11565
Local ************************801365.27585 378.41528 -223.29084 -366.19566
n-local 307.22466 308.58994 243.06437 -0.04104 -0.72984 -0.57664
augment 3335.54685 3336.57361 3451.54534 0.82602 -0.80944 -0.09734
Kinetic 9845.13122 9850.83364 10180.11615 19.63113 -3.89045 0.87496
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.62336 -39.55720 -26.60918 0.01024 -0.01023 -0.03658
-------------------------------------------------------------------------------------
Total -69.25379 -67.73823 -0.51135 -2.02982 0.13290 0.69949
in kB -35.87741 -35.09227 -0.26491 -1.05156 0.06885 0.36237
external pressure = -23.74 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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0.553E+00 -.877E+00 0.107E+04 -.583E+00 0.861E+00 -.107E+04 0.429E-01 0.176E-01 -.398E+00 -.663E-03 -.807E-03 0.399E-01
0.261E+01 -.480E+01 0.106E+04 -.262E+01 0.474E+01 -.106E+04 0.901E-02 0.791E-01 -.435E+00 -.266E-03 -.937E-03 0.395E-01
-.363E+01 0.256E+01 0.106E+04 0.361E+01 -.253E+01 -.106E+04 0.264E-01 -.255E-01 -.493E+00 0.758E-04 0.299E-03 0.395E-01
-.324E-01 0.920E+00 0.106E+04 0.185E-01 -.901E+00 -.106E+04 0.998E-02 -.156E-01 -.439E+00 -.560E-03 0.841E-05 0.392E-01
-.213E+01 0.560E+01 0.106E+04 0.204E+01 -.558E+01 -.106E+04 0.993E-01 -.361E-01 -.420E+00 -.107E-02 0.257E-03 0.395E-01
-.395E+00 -.279E+01 0.106E+04 0.420E+00 0.281E+01 -.106E+04 -.193E-01 0.134E-02 -.425E+00 0.347E-03 0.208E-03 0.395E-01
0.754E+01 0.173E+02 -.752E+03 -.768E+01 -.172E+02 0.752E+03 0.117E+00 -.672E-01 0.101E+00 -.107E-02 0.127E-03 0.389E-01
0.147E+02 -.940E+01 -.756E+03 -.147E+02 0.936E+01 0.756E+03 0.395E-02 0.378E-01 0.265E+00 -.184E-03 -.145E-02 0.389E-01
0.172E+02 0.110E+02 -.793E+03 -.170E+02 -.109E+02 0.793E+03 -.291E+00 -.140E+00 -.284E-01 0.761E-03 0.189E-03 0.386E-01
0.652E+01 -.422E+01 -.773E+03 -.653E+01 0.421E+01 0.772E+03 0.591E-02 0.161E-01 0.363E+00 0.525E-03 -.761E-03 0.388E-01
-.558E+00 0.159E+02 -.771E+03 0.606E+00 -.159E+02 0.771E+03 -.556E-01 -.127E-01 0.417E+00 -.930E-03 0.528E-03 0.386E-01
-.136E+01 -.198E+01 -.781E+03 0.137E+01 0.199E+01 0.781E+03 -.973E-02 -.129E-01 0.404E+00 -.834E-04 0.216E-03 0.387E-01
0.494E+01 0.108E+02 -.776E+03 -.496E+01 -.108E+02 0.776E+03 0.924E-02 0.224E-01 0.380E+00 -.660E-04 0.101E-02 0.386E-01
0.693E+01 -.686E+01 -.772E+03 -.690E+01 0.689E+01 0.772E+03 -.344E-01 -.118E-01 0.433E+00 -.236E-03 -.597E-03 0.387E-01
-.142E+02 -.822E+01 -.768E+03 0.142E+02 0.820E+01 0.768E+03 0.237E-01 0.852E-02 0.374E+00 0.344E-03 -.200E-03 0.389E-01
-.165E+02 0.130E+02 -.744E+03 0.165E+02 -.130E+02 0.744E+03 0.252E-01 0.437E-01 0.364E+00 -.610E-03 0.199E-03 0.390E-01
-.741E+01 -.146E+02 -.737E+03 0.743E+01 0.146E+02 0.736E+03 -.590E-02 0.270E-02 0.234E+00 -.690E-03 -.717E-03 0.388E-01
-.662E+01 0.528E+01 -.772E+03 0.663E+01 -.533E+01 0.771E+03 0.185E-02 0.437E-01 0.466E+00 0.924E-03 0.287E-03 0.388E-01
-.714E+01 -.123E+02 -.775E+03 0.713E+01 0.123E+02 0.774E+03 0.128E-01 0.160E-01 0.413E+00 0.222E-03 0.500E-03 0.387E-01
0.680E-01 -.741E+00 -.779E+03 -.106E+00 0.761E+00 0.779E+03 0.544E-01 -.552E-02 0.431E+00 0.870E-03 0.782E-03 0.386E-01
0.140E+01 -.182E+02 -.761E+03 -.145E+01 0.182E+02 0.761E+03 0.482E-01 -.124E-01 0.459E+00 0.972E-04 -.398E-03 0.388E-01
-.465E+01 0.432E+01 -.781E+03 0.465E+01 -.431E+01 0.781E+03 0.680E-02 0.284E-03 0.344E+00 0.126E-03 0.305E-03 0.387E-01
-.261E+02 0.364E+02 -.239E+04 0.264E+02 -.367E+02 0.239E+04 -.328E+00 0.331E+00 0.233E+01 -.107E-02 -.124E-03 0.121E-01
0.172E+02 0.789E+02 -.258E+04 -.171E+02 -.792E+02 0.258E+04 -.110E+00 0.299E+00 0.997E+00 -.745E-03 0.101E-02 0.112E-01
0.768E+02 0.481E+02 -.247E+04 -.772E+02 -.484E+02 0.247E+04 0.307E+00 0.367E+00 0.251E+01 -.564E-04 -.272E-03 0.103E-01
-.296E+02 0.631E+02 -.259E+04 0.296E+02 -.632E+02 0.259E+04 -.380E-01 0.593E-01 0.659E+00 -.577E-03 0.556E-03 0.114E-01
0.169E+02 -.907E+02 -.250E+04 -.167E+02 0.913E+02 0.250E+04 -.238E+00 -.563E+00 0.924E+00 -.394E-03 -.133E-02 0.120E-01
0.722E+01 -.248E+02 -.263E+04 -.725E+01 0.249E+02 0.263E+04 0.251E-01 -.398E-02 0.896E+00 -.128E-03 -.355E-03 0.116E-01
0.501E+02 -.455E+02 -.258E+04 -.503E+02 0.457E+02 0.258E+04 0.164E+00 -.224E+00 0.835E+00 0.843E-04 -.133E-02 0.118E-01
0.487E+01 0.102E+02 -.263E+04 -.487E+01 -.102E+02 0.263E+04 -.905E-02 0.336E-01 0.969E+00 -.459E-03 -.934E-04 0.116E-01
0.262E+02 0.328E+02 -.262E+04 -.263E+02 -.331E+02 0.262E+04 0.130E+00 0.291E+00 0.115E+01 0.881E-03 0.109E-02 0.110E-01
0.251E+02 0.118E+02 -.261E+04 -.254E+02 -.119E+02 0.261E+04 0.288E+00 0.308E-01 0.113E+01 0.981E-03 0.198E-03 0.111E-01
-.147E+02 0.176E+02 -.263E+04 0.147E+02 -.176E+02 0.263E+04 0.294E-01 0.128E-02 0.970E+00 0.442E-03 0.694E-03 0.113E-01
-.678E+02 0.156E+02 -.257E+04 0.679E+02 -.156E+02 0.256E+04 -.101E+00 -.278E-01 0.686E+00 0.147E-03 0.259E-03 0.115E-01
-.835E+01 -.729E+01 -.263E+04 0.834E+01 0.725E+01 0.263E+04 0.161E-01 0.632E-01 0.990E+00 0.157E-03 0.398E-03 0.113E-01
-.514E+02 -.716E+02 -.256E+04 0.515E+02 0.716E+02 0.256E+04 -.332E-01 0.625E-01 0.244E+00 0.385E-04 -.361E-03 0.115E-01
-.389E+01 -.433E+02 -.262E+04 0.393E+01 0.433E+02 0.262E+04 -.287E-01 0.900E-01 0.951E+00 0.432E-03 0.127E-04 0.114E-01
-.193E+02 -.249E+02 -.262E+04 0.192E+02 0.249E+02 0.262E+04 0.907E-01 0.322E-01 0.985E+00 0.281E-03 -.364E-03 0.115E-01
-.618E+02 0.815E+02 -.290E+03 0.676E+02 -.887E+02 0.290E+03 -.556E+01 0.653E+01 -.998E-01 -.954E-04 0.534E-04 -.119E-02
-.545E+02 -.693E+02 -.278E+03 0.572E+02 0.736E+02 0.276E+03 -.390E+01 -.523E+01 0.153E+01 -.757E-04 -.549E-04 -.112E-02
-.329E+02 0.951E+01 -.312E+03 0.390E+02 -.102E+02 0.313E+03 -.685E+01 0.715E+00 -.108E+01 -.228E-03 0.402E-06 -.121E-02
0.381E+02 -.881E+02 -.319E+03 -.401E+02 0.959E+02 0.320E+03 0.195E+01 -.788E+01 -.929E+00 0.328E-04 -.256E-03 -.118E-02
-.889E+00 0.300E+02 -.173E+04 -.369E+02 -.260E+02 0.174E+04 0.391E+02 -.258E+01 -.649E+01 -.520E-03 -.640E-04 -.743E-02
0.162E+03 0.435E+02 -.186E+04 -.187E+03 -.769E+02 0.186E+04 0.251E+02 0.333E+02 0.110E+01 -.141E-03 -.184E-03 -.778E-02
-.309E+03 0.244E+02 -.147E+04 0.354E+03 -.219E+02 0.146E+04 -.459E+02 -.332E+01 0.102E+02 0.289E-04 0.310E-04 -.689E-02
0.145E+03 -.253E+03 -.149E+04 -.168E+03 0.296E+03 0.149E+04 0.231E+02 -.439E+02 0.404E+00 -.267E-03 0.626E-04 -.695E-02
0.781E+02 0.229E+03 -.155E+04 -.809E+02 -.233E+03 0.155E+04 0.482E+01 0.592E+01 -.257E+01 -.193E-03 0.877E-04 -.691E-02
-----------------------------------------------------------------------------------------------
-.319E+02 0.160E+02 -.311E+01 0.384E-12 -.284E-13 -.327E-10 0.319E+02 -.160E+02 0.152E+01 -.145E-02 -.294E-03 0.159E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05192 6.38781 29.04931 -0.001842 -0.001369 0.020144
9.66718 8.78569 29.04744 -0.001598 0.001762 0.013695
8.28231 6.38776 29.05051 0.001465 0.003675 0.023778
6.89551 8.78771 29.04487 -0.000747 -0.000440 0.015227
12.43896 3.98512 29.05233 0.004352 0.000828 0.031826
11.05254 1.58608 29.04681 0.002783 0.004797 0.031477
9.66752 3.98557 29.04595 0.001387 0.001018 0.021388
2.73732 1.58704 29.05173 0.005557 0.006323 0.033817
15.21036 8.78861 29.04788 -0.000890 -0.000182 0.012772
13.82377 6.38769 29.05094 -0.004272 -0.004935 0.023386
12.43876 8.78711 29.04666 0.000444 -0.000228 0.017500
5.51011 6.38760 29.05185 0.001337 0.001297 0.019273
8.28267 1.58491 29.04722 0.000950 0.001830 0.026317
6.89614 3.98598 29.05158 -0.003354 0.000643 0.013419
5.50975 1.58494 29.05156 -0.008612 -0.000713 0.029058
4.12310 3.98603 29.04931 -0.005020 -0.001587 0.035821
12.43864 7.18316 2.29526 -0.001540 0.001469 -0.046341
11.05511 4.78492 2.29369 -0.005679 -0.000322 -0.038141
9.66758 7.18488 2.30063 0.004769 -0.001216 -0.047901
13.82933 4.78180 2.30592 -0.009553 0.000428 -0.043979
11.05152 9.58566 2.29478 0.005252 -0.001973 -0.043905
4.12410 2.38990 2.30707 0.008179 -0.010008 -0.021048
8.28372 9.58759 2.29160 0.003110 -0.002824 -0.042097
12.45075 2.39057 2.30637 -0.008408 -0.011569 -0.043602
8.28110 4.78569 2.29447 0.012058 -0.011886 -0.055795
6.89674 7.18501 2.29621 0.005569 0.002442 -0.058316
5.50699 4.78308 2.30098 0.012722 0.001041 -0.075768
15.21056 7.17993 2.29438 -0.006003 0.019123 -0.067953
9.66954 2.38454 2.29562 0.001821 0.005500 -0.038441
13.82510 9.58708 2.29496 -0.004475 0.003361 -0.047526
6.88922 2.38761 2.29664 0.015475 -0.015907 -0.054572
16.59863 9.58760 2.29267 0.006093 0.016899 -0.057305
5.50334 3.18260 4.56311 -0.019775 0.006857 -0.010186
4.12636 5.58184 4.55818 0.005776 -0.011052 0.000588
2.75714 3.18828 4.59004 -0.007452 0.005604 0.008187
12.43708 5.57906 4.55222 -0.006120 0.002403 -0.019168
6.89976 0.78200 4.55018 -0.007885 0.001282 -0.020192
11.05634 7.98161 4.55039 0.002942 -0.000445 -0.023146
4.12415 0.77628 4.55274 -0.004872 -0.004501 -0.008391
13.82849 7.98486 4.54442 -0.000000 0.011544 -0.036977
9.66748 5.57677 4.55528 0.005487 -0.004394 -0.024427
8.28539 3.17469 4.54251 0.015308 -0.013741 -0.057155
6.90159 5.58355 4.54756 0.015498 0.031644 -0.076084
11.05772 3.17770 4.54851 0.016088 -0.005578 -0.019146
8.28023 7.98162 4.55116 0.000952 0.009196 -0.027372
1.35283 0.78254 4.54815 0.016801 0.014755 -0.012455
5.50822 7.98787 4.54089 -0.000322 0.033485 -0.063212
9.66952 0.78104 4.55437 0.011637 0.009100 -0.029068
6.91386 3.96839 6.78935 -0.013386 0.009813 0.019900
5.51530 1.55702 6.84147 -0.025713 -0.009697 0.037385
4.12244 3.99081 6.89844 -0.068051 0.012949 0.141330
8.28798 1.56859 6.85583 0.005768 -0.020660 0.028316
5.52746 6.40398 6.81657 -0.036961 0.029509 0.011288
15.21258 8.77845 6.84697 -0.000215 0.020968 0.034714
13.81287 6.39147 6.82854 -0.003525 0.026370 0.044503
12.44140 8.77448 6.84393 -0.006432 0.005426 0.043369
2.73476 1.55801 6.84576 0.010636 0.021365 0.066626
12.42472 3.97479 6.84587 0.002796 0.010236 0.061077
11.05372 1.57241 6.84659 0.008794 0.005653 0.046213
9.67644 3.97398 6.85025 0.018852 0.004677 0.034471
9.66844 8.76829 6.84482 0.002792 0.018652 0.045742
8.29170 6.37714 6.86437 0.034213 0.028873 0.026371
6.89945 8.77382 6.84359 0.011808 0.031223 0.036623
11.04972 6.37427 6.84719 0.009545 0.013502 0.045748
7.59801 3.55269 9.42394 0.257032 -0.691531 -0.202518
7.57864 5.08024 9.17870 -1.148749 -1.017610 0.268836
5.36295 4.37113 9.36046 -0.784537 0.055023 -0.235251
4.15498 5.39448 9.31499 -0.067448 -0.076407 -0.107455
6.96217 4.28312 9.41233 1.305432 1.407625 -0.374232
4.36302 4.44325 9.20537 0.325899 -0.217766 0.148083
8.69973 4.33782 11.60738 -1.532420 -0.762600 0.658069
6.57462 5.52726 11.93451 -0.379085 -0.539426 0.435564
7.24987 4.23549 11.94221 1.997563 1.540398 -0.482777
-----------------------------------------------------------------------------------
total drift: 0.000331 0.000434 0.009040
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1815703134 eV
energy without entropy= -455.1827817340 energy(sigma->0) = -455.18197412
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.790
4 0.375 0.213 7.203 7.791
5 0.375 0.213 7.202 7.790
6 0.375 0.212 7.204 7.792
7 0.375 0.213 7.202 7.790
8 0.375 0.213 7.202 7.790
9 0.375 0.213 7.204 7.792
10 0.375 0.213 7.203 7.790
11 0.375 0.213 7.203 7.791
12 0.375 0.213 7.202 7.790
13 0.375 0.213 7.204 7.791
14 0.375 0.213 7.202 7.791
15 0.374 0.213 7.202 7.790
16 0.375 0.212 7.203 7.790
17 0.365 0.273 7.197 7.835
18 0.365 0.273 7.198 7.836
19 0.366 0.273 7.197 7.835
20 0.365 0.273 7.198 7.836
21 0.365 0.273 7.197 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.272 7.200 7.836
25 0.365 0.273 7.197 7.836
26 0.366 0.273 7.197 7.836
27 0.365 0.273 7.198 7.837
28 0.365 0.273 7.199 7.837
29 0.365 0.273 7.195 7.833
30 0.365 0.273 7.196 7.833
31 0.365 0.272 7.200 7.837
32 0.365 0.273 7.195 7.833
33 0.366 0.276 7.195 7.838
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.191 7.832
36 0.366 0.274 7.198 7.838
37 0.365 0.273 7.199 7.838
38 0.365 0.273 7.198 7.837
39 0.366 0.274 7.198 7.838
40 0.366 0.274 7.199 7.839
41 0.365 0.272 7.199 7.836
42 0.367 0.276 7.197 7.839
43 0.367 0.276 7.199 7.841
44 0.366 0.273 7.199 7.838
45 0.365 0.273 7.200 7.838
46 0.366 0.274 7.198 7.837
47 0.367 0.275 7.199 7.841
48 0.366 0.274 7.199 7.839
49 0.371 0.228 7.211 7.809
50 0.374 0.213 7.210 7.798
51 0.352 0.227 7.181 7.760
52 0.376 0.216 7.206 7.798
53 0.377 0.218 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 7.800
61 0.377 0.217 7.199 7.793
62 0.378 0.218 7.208 7.805
63 0.377 0.218 7.199 7.794
64 0.377 0.217 7.200 7.794
65 1.175 0.650 0.366 2.190
66 1.080 0.554 0.305 1.938
67 1.130 0.711 0.333 2.174
68 1.169 0.622 0.348 2.139
69 0.148 0.640 0.000 0.788
70 0.147 0.638 0.000 0.785
71 0.155 0.619 0.000 0.774
72 0.155 0.622 0.000 0.777
73 0.523 0.692 0.099 1.314
--------------------------------------------------
tot 29.37 21.39 462.28 513.04
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): 4774.275
User time (sec): 4569.586
System time (sec): 204.690
Elapsed time (sec): 4777.076
Maximum memory used (kb): 207888.
Average memory used (kb): N/A
Minor page faults: 486218
Major page faults: 9
Voluntary context switches: 3441