iterations/neb0_image01_iter55_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.22 17:52:27
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.664 0.665 1.000- 3 2.77 2 2.77 10 2.77 11 2.77 7 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 25 2.80
19 2.80
4 0.164 0.915 1.000- 2 2.77 6 2.77 12 2.77 3 2.77 8 2.77 9 2.77 32 2.80 26 2.80
23 2.81
5 0.914 0.415 0.000- 16 2.77 8 2.77 6 2.77 10 2.77 7 2.77 1 2.77 18 2.79 24 2.80
20 2.81
6 0.914 0.165 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 2.77 8 2.77 32 2.79 29 2.80
24 2.82
7 0.664 0.415 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.80
18 2.80
8 0.164 0.165 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80
22 2.81
9 0.914 0.915 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 32 2.80 30 2.80
28 2.80
10 0.914 0.665 1.000- 11 2.77 5 2.77 1 2.77 16 2.77 12 2.77 9 2.77 28 2.79 17 2.79
20 2.82
11 0.664 0.915 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.80 21 2.80
17 2.80
12 0.164 0.665 1.000- 4 2.77 9 2.77 10 2.77 3 2.77 14 2.77 16 2.78 28 2.79 26 2.79
27 2.80
13 0.664 0.165 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.78 30 2.80 29 2.80
31 2.80
14 0.414 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.78 25 2.80 31 2.80
27 2.80
15 0.414 0.165 0.000- 8 2.77 2 2.77 11 2.77 16 2.77 14 2.77 13 2.78 31 2.79 21 2.79
22 2.81
16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.78 27 2.79 20 2.80
22 2.81
17 0.747 0.748 0.079- 40 2.77 18 2.77 38 2.77 19 2.77 28 2.77 21 2.77 20 2.78 36 2.78
30 2.78 10 2.79 1 2.80 11 2.80
18 0.747 0.498 0.079- 41 2.77 17 2.77 36 2.77 29 2.77 19 2.77 25 2.77 24 2.77 44 2.77
20 2.77 5 2.79 1 2.80 7 2.80
19 0.497 0.748 0.079- 45 2.76 38 2.77 17 2.77 21 2.77 18 2.77 41 2.77 26 2.77 23 2.77
25 2.77 1 2.80 3 2.80 2 2.81
20 0.998 0.498 0.080- 24 2.76 34 2.76 36 2.76 22 2.76 27 2.77 28 2.77 18 2.77 17 2.78
35 2.79 16 2.80 5 2.81 10 2.82
21 0.497 0.998 0.079- 23 2.77 19 2.77 38 2.77 31 2.77 37 2.77 30 2.77 17 2.77 39 2.78
22 2.78 15 2.79 2 2.80 11 2.80
22 0.247 0.248 0.080- 33 2.76 24 2.76 39 2.76 31 2.76 20 2.76 27 2.76 23 2.77 21 2.78
35 2.79 16 2.81 8 2.81 15 2.81
23 0.248 0.998 0.079- 45 2.77 21 2.77 24 2.77 32 2.77 19 2.77 26 2.77 46 2.77 22 2.77
39 2.77 8 2.79 2 2.80 4 2.81
24 0.998 0.249 0.080- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
8 2.80 35 2.80 5 2.80 6 2.82
25 0.498 0.498 0.079- 43 2.76 42 2.77 29 2.77 18 2.77 31 2.77 19 2.77 27 2.77 26 2.78
41 2.78 7 2.79 14 2.80 3 2.80
26 0.247 0.748 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 25 2.78 32 2.78
27 2.78 3 2.79 12 2.79 4 2.80
27 0.247 0.498 0.079- 43 2.76 22 2.76 20 2.77 31 2.77 28 2.77 25 2.77 34 2.77 26 2.78
33 2.78 16 2.79 14 2.80 12 2.80
28 0.997 0.748 0.079- 47 2.76 40 2.77 20 2.77 17 2.77 27 2.77 26 2.77 30 2.78 34 2.78
32 2.78 10 2.79 12 2.79 9 2.80
29 0.748 0.248 0.079- 42 2.75 32 2.77 48 2.77 18 2.77 25 2.77 44 2.77 30 2.77 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.747 0.998 0.079- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 48 2.77 28 2.78 32 2.78
17 2.78 13 2.80 11 2.80 9 2.80
31 0.497 0.248 0.079- 42 2.76 22 2.76 27 2.77 37 2.77 21 2.77 25 2.77 30 2.77 29 2.78
33 2.79 15 2.79 14 2.80 13 2.80
32 0.997 0.999 0.079- 47 2.75 29 2.77 23 2.77 48 2.77 26 2.78 30 2.78 24 2.78 46 2.78
28 2.78 6 2.79 4 2.80 9 2.80
33 0.330 0.332 0.157- 49 2.73 35 2.74 22 2.76 34 2.76 39 2.78 37 2.78 27 2.78 43 2.78
31 2.79 42 2.79 50 2.81 51 2.86
34 0.081 0.581 0.157- 35 2.76 20 2.76 33 2.76 53 2.77 27 2.77 40 2.78 36 2.78 43 2.78
28 2.78 47 2.78 55 2.80 51 2.85
35 0.082 0.332 0.159- 33 2.74 34 2.76 36 2.77 39 2.77 46 2.78 44 2.78 22 2.79 58 2.79
57 2.79 20 2.79 51 2.79 24 2.80
36 0.831 0.581 0.157- 20 2.76 41 2.77 44 2.77 18 2.77 38 2.77 35 2.77 17 2.78 34 2.78
40 2.78 55 2.79 64 2.80 58 2.81
37 0.581 0.081 0.157- 42 2.76 40 2.77 31 2.77 30 2.77 21 2.77 39 2.77 38 2.77 48 2.78
33 2.78 50 2.80 52 2.81 56 2.81
38 0.581 0.831 0.157- 19 2.77 17 2.77 36 2.77 21 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.81 64 2.81
39 0.331 0.081 0.157- 22 2.76 45 2.76 46 2.76 38 2.77 37 2.77 23 2.77 35 2.77 21 2.78
33 2.78 50 2.79 61 2.80 57 2.81
40 0.831 0.832 0.156- 30 2.76 17 2.77 28 2.77 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.79 54 2.81 56 2.81
41 0.581 0.580 0.157- 18 2.77 43 2.77 36 2.77 19 2.77 42 2.77 44 2.77 25 2.78 38 2.78
45 2.78 62 2.80 60 2.80 64 2.81
42 0.582 0.330 0.156- 29 2.75 49 2.76 31 2.76 48 2.76 37 2.76 25 2.77 41 2.77 44 2.78
43 2.79 33 2.79 60 2.82 52 2.82
43 0.331 0.582 0.156- 26 2.76 25 2.76 27 2.76 45 2.76 41 2.77 49 2.77 34 2.78 47 2.78
33 2.78 42 2.79 53 2.79 62 2.82
44 0.832 0.331 0.157- 24 2.75 46 2.76 48 2.77 36 2.77 29 2.77 18 2.77 41 2.77 42 2.78
35 2.78 60 2.80 58 2.80 59 2.81
45 0.330 0.832 0.157- 39 2.76 19 2.76 43 2.76 23 2.77 46 2.77 26 2.77 47 2.77 38 2.78
41 2.78 63 2.80 62 2.80 61 2.81
46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.76 47 2.77 45 2.77 48 2.77 23 2.77 35 2.78
32 2.78 63 2.80 59 2.81 57 2.81
47 0.080 0.833 0.156- 32 2.75 48 2.76 28 2.76 26 2.76 40 2.77 46 2.77 45 2.77 53 2.77
43 2.78 34 2.78 54 2.82 63 2.82
48 0.831 0.081 0.157- 47 2.76 42 2.76 44 2.77 29 2.77 40 2.77 46 2.77 30 2.77 32 2.77
37 2.78 54 2.80 59 2.80 52 2.81
49 0.414 0.414 0.233- 65 2.63 66 2.70 33 2.73 42 2.76 43 2.77 52 2.78 60 2.78 50 2.79
62 2.79 53 2.80 51 2.81
50 0.415 0.162 0.236- 61 2.76 56 2.76 57 2.77 52 2.78 49 2.79 39 2.79 37 2.80 33 2.81
51 2.82
51 0.161 0.416 0.238- 67 2.71 68 2.75 58 2.76 55 2.77 57 2.78 35 2.79 49 2.81 53 2.81
50 2.82 34 2.85 33 2.86
52 0.665 0.163 0.236- 54 2.76 56 2.77 59 2.77 50 2.78 49 2.78 60 2.78 48 2.81 37 2.81
42 2.82
53 0.163 0.668 0.234- 63 2.74 54 2.75 34 2.77 47 2.77 62 2.78 43 2.79 55 2.80 49 2.80
51 2.81
54 0.914 0.915 0.236- 53 2.75 52 2.76 59 2.76 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81
47 2.82
55 0.912 0.667 0.235- 56 2.74 64 2.76 54 2.77 51 2.77 36 2.79 40 2.79 58 2.79 53 2.80
34 2.80
56 0.664 0.914 0.236- 55 2.74 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81
40 2.81
57 0.165 0.163 0.237- 63 2.75 61 2.77 59 2.77 50 2.77 51 2.78 35 2.79 58 2.79 46 2.81
39 2.81
58 0.912 0.414 0.237- 60 2.74 51 2.76 64 2.76 59 2.77 35 2.79 57 2.79 55 2.79 44 2.80
36 2.81
59 0.914 0.164 0.236- 54 2.76 58 2.77 60 2.77 57 2.77 63 2.77 52 2.77 48 2.80 46 2.81
44 2.81
60 0.665 0.414 0.236- 58 2.74 59 2.77 64 2.77 62 2.78 52 2.78 49 2.78 41 2.80 44 2.80
42 2.82
61 0.414 0.914 0.236- 62 2.75 50 2.76 57 2.77 64 2.77 63 2.77 56 2.77 39 2.80 38 2.81
45 2.81
62 0.415 0.665 0.236- 66 2.69 61 2.75 64 2.75 63 2.77 53 2.78 60 2.78 49 2.79 41 2.80
45 2.80 43 2.82
63 0.164 0.915 0.236- 53 2.74 57 2.75 59 2.77 61 2.77 62 2.77 54 2.78 46 2.80 45 2.80
47 2.82
64 0.664 0.664 0.236- 62 2.75 55 2.76 58 2.76 61 2.77 60 2.77 56 2.77 36 2.80 41 2.81
38 2.81
65 0.518 0.367 0.317- 69 0.98 66 1.57 49 2.63
66 0.425 0.530 0.314- 69 1.00 65 1.57 67 2.43 62 2.69 49 2.70
67 0.251 0.458 0.320- 70 0.99 68 1.56 66 2.43 51 2.71
68 0.093 0.568 0.319- 70 0.98 67 1.56 51 2.75
69 0.422 0.443 0.321- 65 0.98 66 1.00
70 0.157 0.467 0.319- 68 0.98 67 0.99
71 0.567 0.446 0.404-
72 0.309 0.574 0.412-
73 0.440 0.444 0.414-
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)
0.663582020 0.664918830 0.999890220
0.413846440 0.914674280 0.999745990
0.413860410 0.665019520 0.999901090
0.163703870 0.914979540 0.999614990
0.913868300 0.414736210 0.000218990
0.913706500 0.164994680 0.999880400
0.663943030 0.414719680 0.999745420
0.163782630 0.165066890 0.000294650
0.913501040 0.915055640 0.999630350
0.913566050 0.664793620 0.999974340
0.663759840 0.914767420 0.999722880
0.163640260 0.664970060 0.999848100
0.664018040 0.164620940 0.999827430
0.413850450 0.414642290 0.999801750
0.413695630 0.164649140 0.000148030
0.163645380 0.414645120 0.000194920
0.747323970 0.747702700 0.078922350
0.747489560 0.497942320 0.078983540
0.497481490 0.747859410 0.079107130
0.997846620 0.497614210 0.079574110
0.497256910 0.997798480 0.078963670
0.247273850 0.248498780 0.079860510
0.247581430 0.998130550 0.078850360
0.998256250 0.248619730 0.079556890
0.497551830 0.497724380 0.078652690
0.247327490 0.748153820 0.078656440
0.247312990 0.497770720 0.078956720
0.997284900 0.747670720 0.078681700
0.747623240 0.248034460 0.078953100
0.747103770 0.998209280 0.078889160
0.496721320 0.248060590 0.078946200
0.997203690 0.998731450 0.078645360
0.329641190 0.331623440 0.157336620
0.080910660 0.581170450 0.157033550
0.081887650 0.332079530 0.158637940
0.830618560 0.580874290 0.156936310
0.580583180 0.081372590 0.156816250
0.581069100 0.830989040 0.156767450
0.330829340 0.080611720 0.157075990
0.830784920 0.831687210 0.156381440
0.581364400 0.580315570 0.156784230
0.581641540 0.330177420 0.156183570
0.331003250 0.582012230 0.156003420
0.831971580 0.330536610 0.156781850
0.330351960 0.831676670 0.156543030
0.080916410 0.081877110 0.156853290
0.079797070 0.832747310 0.155915530
0.831028010 0.081456510 0.156789000
0.414421980 0.414044940 0.233373580
0.414843440 0.162314450 0.236061880
0.160637350 0.415986580 0.238399410
0.665014880 0.163204590 0.236237560
0.163297620 0.667895000 0.234362010
0.913956110 0.914951100 0.235924700
0.911500800 0.666722280 0.235470630
0.664124290 0.914133610 0.236030190
0.164505620 0.162937200 0.236695290
0.912419790 0.414393920 0.236558440
0.914459490 0.163950620 0.236231090
0.665450620 0.413931060 0.235808530
0.414465130 0.913894600 0.236162190
0.415070240 0.665409510 0.235821510
0.164429590 0.914634550 0.235834970
0.664041420 0.664294040 0.236210270
0.517620150 0.367325650 0.317354130
0.424712410 0.529588740 0.313879120
0.250677740 0.457900830 0.320359790
0.092801150 0.568022860 0.318563990
0.421505040 0.442815010 0.320834500
0.157422850 0.467099610 0.318842220
0.567330100 0.445791290 0.403579490
0.308523720 0.574004930 0.412045220
0.439924600 0.444089220 0.413661660
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)
0.66358202 0.66491883 0.99989022
0.41384644 0.91467428 0.99974599
0.41386041 0.66501952 0.99990109
0.16370387 0.91497954 0.99961499
0.91386830 0.41473621 0.00021899
0.91370650 0.16499468 0.99988040
0.66394303 0.41471968 0.99974542
0.16378263 0.16506689 0.00029465
0.91350104 0.91505564 0.99963035
0.91356605 0.66479362 0.99997434
0.66375984 0.91476742 0.99972288
0.16364026 0.66497006 0.99984810
0.66401804 0.16462094 0.99982743
0.41385045 0.41464229 0.99980175
0.41369563 0.16464914 0.00014803
0.16364538 0.41464512 0.00019492
0.74732397 0.74770270 0.07892235
0.74748956 0.49794232 0.07898354
0.49748149 0.74785941 0.07910713
0.99784662 0.49761421 0.07957411
0.49725691 0.99779848 0.07896367
0.24727385 0.24849878 0.07986051
0.24758143 0.99813055 0.07885036
0.99825625 0.24861973 0.07955689
0.49755183 0.49772438 0.07865269
0.24732749 0.74815382 0.07865644
0.24731299 0.49777072 0.07895672
0.99728490 0.74767072 0.07868170
0.74762324 0.24803446 0.07895310
0.74710377 0.99820928 0.07888916
0.49672132 0.24806059 0.07894620
0.99720369 0.99873145 0.07864536
0.32964119 0.33162344 0.15733662
0.08091066 0.58117045 0.15703355
0.08188765 0.33207953 0.15863794
0.83061856 0.58087429 0.15693631
0.58058318 0.08137259 0.15681625
0.58106910 0.83098904 0.15676745
0.33082934 0.08061172 0.15707599
0.83078492 0.83168721 0.15638144
0.58136440 0.58031557 0.15678423
0.58164154 0.33017742 0.15618357
0.33100325 0.58201223 0.15600342
0.83197158 0.33053661 0.15678185
0.33035196 0.83167667 0.15654303
0.08091641 0.08187711 0.15685329
0.07979707 0.83274731 0.15591553
0.83102801 0.08145651 0.15678900
0.41442198 0.41404494 0.23337358
0.41484344 0.16231445 0.23606188
0.16063735 0.41598658 0.23839941
0.66501488 0.16320459 0.23623756
0.16329762 0.66789500 0.23436201
0.91395611 0.91495110 0.23592470
0.91150080 0.66672228 0.23547063
0.66412429 0.91413361 0.23603019
0.16450562 0.16293720 0.23669529
0.91241979 0.41439392 0.23655844
0.91445949 0.16395062 0.23623109
0.66545062 0.41393106 0.23580853
0.41446513 0.91389460 0.23616219
0.41507024 0.66540951 0.23582151
0.16442959 0.91463455 0.23583497
0.66404142 0.66429404 0.23621027
0.51762015 0.36732565 0.31735413
0.42471241 0.52958874 0.31387912
0.25067774 0.45790083 0.32035979
0.09280115 0.56802286 0.31856399
0.42150504 0.44281501 0.32083450
0.15742285 0.46709961 0.31884222
0.56733010 0.44579129 0.40357949
0.30852372 0.57400493 0.41204522
0.43992460 0.44408922 0.41366166
position of ions in cartesian coordinates (Angst):
11.04301135 6.38424262 29.04922136
9.65872481 8.78227876 29.04503113
8.27493109 6.38520939 29.04953716
6.88711143 8.78520972 29.04122526
12.43103545 3.98210498 0.00636219
11.04481198 1.58420249 29.04893606
9.66004743 3.98194627 29.04501457
2.73088158 1.58489582 0.00856029
15.20045926 8.78594040 29.04167151
13.81386510 6.38304041 29.05166525
12.43000591 8.78317305 29.04435973
5.50049122 6.38473450 29.04799767
8.27446927 1.58061401 29.04739716
6.88686708 3.98120321 29.04665109
5.49932616 1.58088478 0.00430063
4.11288427 3.98123038 0.00566290
12.43035816 7.17909499 2.29288453
11.04765994 4.78101151 2.29466224
9.66124837 7.18059965 2.29825283
13.82152468 4.77786115 2.31181973
11.04428314 9.58039882 2.29408497
4.11904085 2.38597018 2.32014034
8.27799697 9.58358721 2.29079304
12.44577783 2.38713149 2.31131944
8.27541727 4.77891895 2.28505025
6.88944813 7.18342643 2.28515920
5.50130125 4.77936389 2.29388306
15.20147263 7.17878793 2.28589307
9.66379038 2.38151200 2.29377789
13.81658745 9.58434314 2.29192028
6.88221083 2.38176288 2.29357743
16.59231479 9.58935677 2.28483730
5.49303665 3.18409466 4.57100811
4.11873752 5.58012946 4.56220319
2.74874633 3.18847383 4.60881459
12.42903202 5.57728587 4.55937814
6.88795231 0.78130192 4.55589010
11.04880074 7.97877185 4.55447235
4.11473871 0.77399640 4.56343618
13.82124525 7.98547535 4.54325783
9.66247893 5.57192130 4.55495985
8.27892330 3.17021065 4.53750922
6.89615534 5.58821184 4.53227543
11.05629848 3.17365942 4.55489070
8.27293681 7.98537415 4.54795240
1.35099376 0.78614608 4.55696621
5.50099493 7.99565394 4.52972202
9.66507421 0.78210768 4.55509843
6.88989220 3.97546773 6.78006510
5.49910957 1.55846816 6.85816670
4.08697086 3.99411046 6.92607758
8.27766967 1.56701488 6.86327062
5.51290666 6.41281842 6.80878137
15.20492507 8.78493666 6.85418129
13.80165931 6.40155851 6.84098946
12.43053304 8.77708750 6.85724602
2.72709147 1.56444752 6.87656878
12.41307849 3.97881847 6.87259296
11.04737261 1.57417791 6.86308265
9.67239025 3.97437431 6.85080627
9.66126205 8.77479263 6.86108094
8.29050624 6.38895390 6.85118337
6.89324498 8.78189729 6.85157441
11.04464118 6.37824367 6.86247778
7.77505392 3.52689075 9.21990253
7.64449241 5.08486578 9.11894511
5.31758916 4.39655167 9.30722420
4.17768319 5.45389239 9.25505188
7.12790681 4.25170461 9.32101567
4.33467453 4.48487409 9.26313513
8.76115347 4.28028148 11.72495711
6.60253898 5.51132946 11.97090697
7.33918614 4.26393899 12.01786845
--------------------------------------------------------------------------------------------------------
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 4683 (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) : 0.4215522E+04 (-0.2537990E+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] -14404.949672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010420 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64180580
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400683.29920640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.14400957
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00196439
eigenvalues EBANDS = 2463.13112386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4215.52176434 eV
energy without entropy = 4215.52372873 energy(sigma->0) = 4215.52241913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4321600E+04 (-0.3929083E+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] -14404.949672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010420 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64180580
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400683.29920640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.14400957
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00027768
eigenvalues EBANDS = -1858.47095005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.07806749 eV
energy without entropy = -106.07834518 energy(sigma->0) = -106.07816006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) :-0.3213736E+03 (-0.3002860E+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] -14404.949672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010420 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64180580
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400683.29920640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.14400957
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00963596
eigenvalues EBANDS = -2179.85393837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.45169755 eV
energy without entropy = -427.46133350 energy(sigma->0) = -427.45490953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10808
total energy-change (2. order) :-0.8465692E+01 (-0.8367363E+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] -14404.949672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010420 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64180580
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400683.29920640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.14400957
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01168255
eigenvalues EBANDS = -2188.32167660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.91738919 eV
energy without entropy = -435.92907173 energy(sigma->0) = -435.92128337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.2918068E+00 (-0.2910376E+00)
number of electron 674.0000009 magnetization 69.8730016
augmentation part 188.3566168 magnetization 53.6325020
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14404.949672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99240E+01 rms(broyden)= 0.99236E+01
rms(prec ) = 0.99995E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64180580
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400683.29920640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.14400957
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01183406
eigenvalues EBANDS = -2188.61363487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.20919595 eV
energy without entropy = -436.22103001 energy(sigma->0) = -436.21314064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9712
total energy-change (2. order) : 0.4738229E+02 (-0.1105212E+02)
number of electron 674.0000009 magnetization 67.0684399
augmentation part 199.3729411 magnetization 50.5413094
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.794517 electrons x Angstroem
Tr[quadrupol] -14392.214158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018468 eV
added-field ion interaction 37.671866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71694E+01 rms(broyden)= 0.71687E+01
rms(prec ) = 0.76610E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9175
0.9175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.30562415
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -399827.37182821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60570258
PAW double counting = 52052.15172432 -50343.90226457
entropy T*S EENTRO = 0.01914217
eigenvalues EBANDS = -2949.68907695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.82690431 eV
energy without entropy = -388.84604648 energy(sigma->0) = -388.83328503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11256
total energy-change (2. order) :-0.3878519E+03 (-0.4112448E+02)
number of electron 674.0000008 magnetization 65.4880590
augmentation part 182.1106468 magnetization 47.6200715
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.235442 electrons x Angstroem
Tr[quadrupol] -14404.453602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.137464 eV
added-field ion interaction -239.839488 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14541E+02 rms(broyden)= 0.14540E+02
rms(prec ) = 0.19484E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6168
1.0792 0.1545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1112.67527363
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400681.64753727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.87648888
PAW double counting = 56025.96314888 -54351.26066094
entropy T*S EENTRO = 0.00300223
eigenvalues EBANDS = -2163.34259334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -776.67880574 eV
energy without entropy = -776.68180797 energy(sigma->0) = -776.67980649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10061
total energy-change (2. order) : 0.2795891E+03 (-0.1117672E+02)
number of electron 674.0000008 magnetization 62.7237057
augmentation part 196.1706523 magnetization 50.2823980
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 2.476139 electrons x Angstroem
Tr[quadrupol] -14407.727894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.179371 eV
added-field ion interaction 95.241999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90763E+01 rms(broyden)= 0.90760E+01
rms(prec ) = 0.10293E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6329
1.4078 0.3302 0.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1448.71485309
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400397.61153074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.02830298
PAW double counting = 57974.21408937 -56324.00198219
entropy T*S EENTRO = -0.01749099
eigenvalues EBANDS = -2479.46998075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.08966704 eV
energy without entropy = -497.07217604 energy(sigma->0) = -497.08383671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10189
total energy-change (2. order) : 0.8408876E+02 (-0.6661328E+01)
number of electron 674.0000009 magnetization 60.3559660
augmentation part 200.8816340 magnetization 48.3765797
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.195711 electrons x Angstroem
Tr[quadrupol] -14385.643819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001121 eV
added-field ion interaction -8.695679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55099E+01 rms(broyden)= 0.55098E+01
rms(prec ) = 0.72158E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7067
1.6944 0.6246 0.3857 0.1222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.95542619
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -399779.28451935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.32824115
PAW double counting = 60655.17992546 -59033.90670885
entropy T*S EENTRO = -0.00316436
eigenvalues EBANDS = -2885.32417671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.00090428 eV
energy without entropy = -412.99773992 energy(sigma->0) = -412.99984949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10331
total energy-change (2. order) : 0.1510864E+02 (-0.4136609E+01)
number of electron 674.0000009 magnetization 58.6415298
augmentation part 199.9484414 magnetization 43.9002343
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -2.361021 electrons x Angstroem
Tr[quadrupol] -14410.343003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.163081 eV
added-field ion interaction -90.814106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43902E+01 rms(broyden)= 0.43896E+01
rms(prec ) = 0.63068E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6923
1.8451 0.6435 0.4701 0.3767 0.1262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1262.67503892
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400411.87131319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.90613034
PAW double counting = 61134.76280623 -59506.44984271
entropy T*S EENTRO = -0.02677372
eigenvalues EBANDS = -2162.94237862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.89226055 eV
energy without entropy = -397.86548683 energy(sigma->0) = -397.88333598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10336
total energy-change (2. order) : 0.4965018E+01 (-0.2504559E+01)
number of electron 674.0000009 magnetization 56.9084038
augmentation part 199.2963075 magnetization 41.0232568
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.638146 electrons x Angstroem
Tr[quadrupol] -14423.679156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011914 eV
added-field ion interaction -26.449573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46995E+01 rms(broyden)= 0.46993E+01
rms(prec ) = 0.59710E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6758
2.1430 0.7315 0.4256 0.4256 0.1284 0.2004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.19073871
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400649.62510543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58807851
PAW double counting = 61599.51646318 -59972.66776573
entropy T*S EENTRO = -0.00878917
eigenvalues EBANDS = -1985.97493473
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.92724246 eV
energy without entropy = -392.91845329 energy(sigma->0) = -392.92431274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9961
total energy-change (2. order) : 0.1633197E+02 (-0.7862405E+00)
number of electron 674.0000009 magnetization 55.9242679
augmentation part 200.3859600 magnetization 39.8312755
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.042176 electrons x Angstroem
Tr[quadrupol] -14415.682505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction 1.873931 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30007E+01 rms(broyden)= 0.29998E+01
rms(prec ) = 0.38198E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6374
2.0748 0.6180 0.6180 0.3835 0.3835 0.1273 0.2567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.52610389
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400457.11608697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89118344
PAW double counting = 62334.54171669 -60716.89638108
entropy T*S EENTRO = 0.01039250
eigenvalues EBANDS = -2180.60627083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.59527017 eV
energy without entropy = -376.60566267 energy(sigma->0) = -376.59873434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10161
total energy-change (2. order) : 0.6009340E+00 (-0.3332858E+00)
number of electron 674.0000009 magnetization 55.3091253
augmentation part 200.8162183 magnetization 39.3254743
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.251113 electrons x Angstroem
Tr[quadrupol] -14410.629843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001845 eV
added-field ion interaction 8.160338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24821E+01 rms(broyden)= 0.24820E+01
rms(prec ) = 0.32166E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5967
2.0895 0.5746 0.4731 0.4731 0.4091 0.4091 0.1276 0.2178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.81071911
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400340.95050452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.38460343
PAW double counting = 62150.89195285 -60532.22824039
entropy T*S EENTRO = 0.00006239
eigenvalues EBANDS = -2301.95700127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.99433622 eV
energy without entropy = -375.99439860 energy(sigma->0) = -375.99435701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10117
total energy-change (2. order) : 0.1553313E+01 (-0.1334150E+00)
number of electron 674.0000009 magnetization 53.9484215
augmentation part 200.9082219 magnetization 38.1903518
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.275757 electrons x Angstroem
Tr[quadrupol] -14407.607863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002225 eV
added-field ion interaction 7.315668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16723E+01 rms(broyden)= 0.16722E+01
rms(prec ) = 0.20444E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6151
2.1307 0.7036 0.7036 0.6121 0.4150 0.4150 0.1275 0.2354 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.96566908
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400282.47059359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.86687269
PAW double counting = 62157.93592720 -60539.40407259
entropy T*S EENTRO = -0.01281351
eigenvalues EBANDS = -2356.37608512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.44102364 eV
energy without entropy = -374.42821013 energy(sigma->0) = -374.43675247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10454
total energy-change (2. order) :-0.2373347E+01 (-0.1268846E+00)
number of electron 674.0000009 magnetization 52.1961417
augmentation part 201.0282410 magnetization 36.4428598
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.356395 electrons x Angstroem
Tr[quadrupol] -14402.348681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003716 eV
added-field ion interaction 8.391592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11871E+01 rms(broyden)= 0.11870E+01
rms(prec ) = 0.12683E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6218
2.1099 0.8673 0.8673 0.5432 0.5432 0.3631 0.3631 0.1275 0.2363 0.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.04010150
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400177.60381642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.95780033
PAW double counting = 62235.59850997 -60617.91259948
entropy T*S EENTRO = -0.00712346
eigenvalues EBANDS = -2460.94131511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.81437046 eV
energy without entropy = -376.80724700 energy(sigma->0) = -376.81199597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10443
total energy-change (2. order) :-0.5040895E+01 (-0.1064807E+00)
number of electron 674.0000009 magnetization 49.3991170
augmentation part 201.0343646 magnetization 33.9418311
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.464027 electrons x Angstroem
Tr[quadrupol] -14400.406076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006299 eV
added-field ion interaction 26.155167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13155E+01 rms(broyden)= 0.13155E+01
rms(prec ) = 0.15734E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6473
1.9627 1.0982 1.0982 0.6603 0.6603 0.3664 0.3664 0.3501 0.1275 0.2446
0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.80109314
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400135.39195738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.99985535
PAW double counting = 62190.32630869 -60571.46980438
entropy T*S EENTRO = -0.01166923
eigenvalues EBANDS = -2524.16316385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.85526546 eV
energy without entropy = -381.84359622 energy(sigma->0) = -381.85137571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11266
total energy-change (2. order) :-0.5291707E+01 (-0.1884557E+00)
number of electron 674.0000009 magnetization 46.9651517
augmentation part 200.6628928 magnetization 32.1089472
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.575601 electrons x Angstroem
Tr[quadrupol] -14400.829820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009693 eV
added-field ion interaction 39.313636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10119E+01 rms(broyden)= 0.10119E+01
rms(prec ) = 0.11319E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6674
1.7825 1.7825 0.9743 0.6885 0.6885 0.5735 0.3660 0.3660 0.1275 0.2509
0.2261 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.95616898
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400151.52871237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.91133464
PAW double counting = 62057.74000304 -60435.76914217
entropy T*S EENTRO = -0.00354336
eigenvalues EBANDS = -2526.50715337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.14697241 eV
energy without entropy = -387.14342905 energy(sigma->0) = -387.14579129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10702
total energy-change (2. order) :-0.3728310E+01 (-0.9936247E-01)
number of electron 674.0000009 magnetization 44.7732710
augmentation part 200.4955113 magnetization 30.3261732
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.691044 electrons x Angstroem
Tr[quadrupol] -14400.985869
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013971 eV
added-field ion interaction 51.322040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68970E+00 rms(broyden)= 0.68967E+00
rms(prec ) = 0.73097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6707
1.9540 1.9540 0.8474 0.6700 0.6700 0.7189 0.3779 0.3779 0.3610 0.1275
0.2388 0.2388 0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.96029461
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400154.11860075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.35051737
PAW double counting = 62034.68723373 -60411.68241833
entropy T*S EENTRO = -0.00929338
eigenvalues EBANDS = -2538.11708751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.87528206 eV
energy without entropy = -390.86598868 energy(sigma->0) = -390.87218427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10493
total energy-change (2. order) :-0.3215270E+01 (-0.5168912E-01)
number of electron 674.0000009 magnetization 41.6777309
augmentation part 200.4863529 magnetization 27.8702667
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.758718 electrons x Angstroem
Tr[quadrupol] -14400.092525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016841 eV
added-field ion interaction 54.084254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65610E+00 rms(broyden)= 0.65609E+00
rms(prec ) = 0.73035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7059
2.1166 2.1166 0.8681 0.8681 0.7033 0.7033 0.6478 0.3821 0.3821 0.1275
0.3156 0.2434 0.2258 0.1827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.71963860
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400137.44116395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.03281226
PAW double counting = 62065.58744485 -60442.87227997
entropy T*S EENTRO = -0.01318271
eigenvalues EBANDS = -2558.15789331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.09055204 eV
energy without entropy = -394.07736933 energy(sigma->0) = -394.08615780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11467
total energy-change (2. order) :-0.3583602E+01 (-0.9760024E-01)
number of electron 674.0000009 magnetization 38.2328757
augmentation part 200.4932237 magnetization 25.4876975
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.773401 electrons x Angstroem
Tr[quadrupol] -14399.525361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017499 eV
added-field ion interaction 55.130958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73928E+00 rms(broyden)= 0.73927E+00
rms(prec ) = 0.87276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7278
2.2810 2.2810 1.0618 1.0618 0.6943 0.6943 0.6284 0.3746 0.3746 0.3952
0.1275 0.2955 0.2390 0.2253 0.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.76568452
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400124.30404677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.60175746
PAW double counting = 62068.75621417 -60446.31806840
entropy T*S EENTRO = -0.01639678
eigenvalues EBANDS = -2573.21337041
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.67415402 eV
energy without entropy = -397.65775724 energy(sigma->0) = -397.66868843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11946
total energy-change (2. order) :-0.3020807E+01 (-0.1137089E+00)
number of electron 674.0000009 magnetization 35.2491782
augmentation part 200.4311007 magnetization 23.8420045
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.769674 electrons x Angstroem
Tr[quadrupol] -14399.470366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017331 eV
added-field ion interaction 47.976003 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72247E+00 rms(broyden)= 0.72246E+00
rms(prec ) = 0.84878E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7479
2.4668 2.4668 1.2150 1.2150 0.6723 0.6723 0.5940 0.5940 0.3748 0.3748
0.1275 0.3231 0.1825 0.2358 0.2358 0.2152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.61089722
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400129.85155832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.54880846
PAW double counting = 62036.77399031 -60414.26217914
entropy T*S EENTRO = -0.01694177
eigenvalues EBANDS = -2561.55205021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.69496125 eV
energy without entropy = -400.67801949 energy(sigma->0) = -400.68931400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11646
total energy-change (2. order) :-0.2525727E+01 (-0.7851491E-01)
number of electron 674.0000009 magnetization 29.4623550
augmentation part 200.3326509 magnetization 19.1709864
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.701797 electrons x Angstroem
Tr[quadrupol] -14400.184716
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014409 eV
added-field ion interaction 41.651162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62801E+00 rms(broyden)= 0.62800E+00
rms(prec ) = 0.73631E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8279
3.7391 2.4207 1.3823 1.3823 0.6754 0.6754 0.6835 0.6835 0.3771 0.3771
0.4081 0.1275 0.2950 0.2428 0.2258 0.1826 0.1969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.28897864
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400147.15100718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.64504749
PAW double counting = 61973.70771046 -60350.81391271
entropy T*S EENTRO = -0.01691856
eigenvalues EBANDS = -2538.93465887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.22068853 eV
energy without entropy = -403.20376996 energy(sigma->0) = -403.21504901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12977
total energy-change (2. order) :-0.4248059E+01 (-0.2064263E+00)
number of electron 674.0000009 magnetization 26.2801401
augmentation part 200.1054732 magnetization 18.3367009
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.477937 electrons x Angstroem
Tr[quadrupol] -14402.001803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006683 eV
added-field ion interaction 22.661256 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63682E+00 rms(broyden)= 0.63680E+00
rms(prec ) = 0.75654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8494
4.4165 2.5020 1.4268 1.4268 0.6811 0.6811 0.6758 0.6758 0.5084 0.3772
0.3772 0.1275 0.2959 0.2798 0.2317 0.2317 0.1825 0.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.30679886
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400191.08885814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.45601943
PAW double counting = 61838.37989282 -60214.70047434
entropy T*S EENTRO = -0.02231400
eigenvalues EBANDS = -2477.85388480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.46874797 eV
energy without entropy = -407.44643397 energy(sigma->0) = -407.46130997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11766
total energy-change (2. order) :-0.2008567E+01 (-0.6012050E-01)
number of electron 674.0000009 magnetization 25.3057073
augmentation part 199.9942409 magnetization 18.8725173
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.292125 electrons x Angstroem
Tr[quadrupol] -14403.504407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002497 eV
added-field ion interaction 12.107845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64650E+00 rms(broyden)= 0.64649E+00
rms(prec ) = 0.78055E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8054
4.4052 2.4933 1.4244 1.4244 0.6808 0.6808 0.6780 0.6780 0.5070 0.3772
0.3772 0.1275 0.2984 0.2789 0.2330 0.2309 0.1825 0.1925 0.0320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.75757426
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400221.26356919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.87274598
PAW double counting = 61755.59123826 -60131.51387707
entropy T*S EENTRO = -0.02179109
eigenvalues EBANDS = -2437.95370844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.47731510 eV
energy without entropy = -409.45552401 energy(sigma->0) = -409.47005140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10555
total energy-change (2. order) :-0.3674275E+00 (-0.7411980E-02)
number of electron 674.0000009 magnetization 24.4549718
augmentation part 199.9726052 magnetization 18.4634013
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.259862 electrons x Angstroem
Tr[quadrupol] -14404.710949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001976 eV
added-field ion interaction 20.849917 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60505E+00 rms(broyden)= 0.60505E+00
rms(prec ) = 0.72154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7770
4.3989 2.4901 1.4230 1.4230 0.6809 0.6809 0.6792 0.6792 0.5128 0.3772
0.3772 0.1275 0.2981 0.2826 0.2320 0.2320 0.1825 0.1928 0.1734 0.0970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.50016668
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400232.31660951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.55739743
PAW double counting = 61729.95903358 -60105.79504165
entropy T*S EENTRO = -0.02260937
eigenvalues EBANDS = -2435.78115195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.84474259 eV
energy without entropy = -409.82213322 energy(sigma->0) = -409.83720613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10757
total energy-change (2. order) :-0.4635873E+00 (-0.4580618E-02)
number of electron 674.0000009 magnetization 23.2484154
augmentation part 199.9586639 magnetization 17.6820470
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.237082 electrons x Angstroem
Tr[quadrupol] -14405.477702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001644 eV
added-field ion interaction 23.973711 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59641E+00 rms(broyden)= 0.59641E+00
rms(prec ) = 0.70211E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7678
4.3843 2.4849 1.4197 1.4197 0.4938 0.6817 0.6817 0.6786 0.6786 0.5230
0.3773 0.3773 0.1275 0.2960 0.2824 0.2317 0.2317 0.1825 0.1922 0.1896
0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.62429194
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400240.84227679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.13243643
PAW double counting = 61712.89791156 -60088.72080536
entropy T*S EENTRO = -0.02175803
eigenvalues EBANDS = -2430.43220184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.30832989 eV
energy without entropy = -410.28657187 energy(sigma->0) = -410.30107722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11138
total energy-change (2. order) :-0.5760096E+00 (-0.5240442E-02)
number of electron 674.0000009 magnetization 24.3232622
augmentation part 199.9464404 magnetization 19.3497445
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.124192 electrons x Angstroem
Tr[quadrupol] -14405.566378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000451 eV
added-field ion interaction 8.482320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64787E+00 rms(broyden)= 0.64787E+00
rms(prec ) = 0.78369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8032
4.3397 2.4535 1.4968 1.4038 1.4038 0.6860 0.6860 0.6650 0.6650 0.4870
0.4870 0.4518 0.3760 0.3760 0.1275 0.3012 0.2609 0.2373 0.2278 0.1825
0.1923 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.13409390
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400250.65107393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.66689635
PAW double counting = 61691.97303534 -60067.80608958
entropy T*S EENTRO = -0.01717744
eigenvalues EBANDS = -2405.23809633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.88433948 eV
energy without entropy = -410.86716204 energy(sigma->0) = -410.87861367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10468
total energy-change (2. order) : 0.5911766E+00 (-0.2268112E-02)
number of electron 674.0000009 magnetization 26.7666787
augmentation part 199.9637896 magnetization 21.2409535
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.203425 electrons x Angstroem
Tr[quadrupol] -14405.315032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001211 eV
added-field ion interaction 19.356498 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64773E+00 rms(broyden)= 0.64773E+00
rms(prec ) = 0.78404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8770
4.4343 2.9856 2.4717 1.4022 1.4022 0.7616 0.7616 0.6825 0.6825 0.6694
0.6694 0.4891 0.3767 0.3767 0.1275 0.3108 0.3108 0.2431 0.2431 0.2253
0.1826 0.1919 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.00751310
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400240.99499755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.23298313
PAW double counting = 61708.01308749 -60083.88332406
entropy T*S EENTRO = -0.01949671
eigenvalues EBANDS = -2425.70300045
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.29316285 eV
energy without entropy = -410.27366614 energy(sigma->0) = -410.28666395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12574
total energy-change (2. order) : 0.4933314E+00 (-0.9444377E-02)
number of electron 674.0000009 magnetization 30.8268660
augmentation part 199.9990672 magnetization 24.0090694
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.288344 electrons x Angstroem
Tr[quadrupol] -14404.094272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002432 eV
added-field ion interaction 30.878002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74729E+00 rms(broyden)= 0.74729E+00
rms(prec ) = 0.94469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0344
6.2191 4.9068 2.5495 1.4274 1.4274 0.9795 0.9795 0.6789 0.6789 0.6650
0.6650 0.5740 0.3765 0.3765 0.1275 0.3229 0.3229 0.2907 0.2479 0.2406
0.2263 0.1826 0.1920 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.52779511
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400219.71148125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.92901995
PAW double counting = 61721.84248544 -60097.73370850
entropy T*S EENTRO = -0.02088604
eigenvalues EBANDS = -2458.68712833
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.79983143 eV
energy without entropy = -409.77894539 energy(sigma->0) = -409.79286942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14078
total energy-change (2. order) : 0.1046698E+01 (-0.1582865E-01)
number of electron 674.0000009 magnetization 33.1660750
augmentation part 200.0180123 magnetization 24.2688906
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.324349 electrons x Angstroem
Tr[quadrupol] -14401.930586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003078 eV
added-field ion interaction 23.120827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84484E+00 rms(broyden)= 0.84483E+00
rms(prec ) = 0.10958E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0777
8.0007 4.9163 2.5641 1.4366 1.4366 1.0049 1.0049 0.6784 0.6784 0.6773
0.6773 0.5715 0.3765 0.3765 0.3401 0.3401 0.1275 0.2975 0.2509 0.2397
0.2264 0.1923 0.1825 0.1689 0.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.76997421
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400197.75264955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.45201231
PAW double counting = 61738.80636316 -60114.62313614
entropy T*S EENTRO = -0.02108622
eigenvalues EBANDS = -2473.43868297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.75313301 eV
energy without entropy = -408.73204679 energy(sigma->0) = -408.74610427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11715
total energy-change (2. order) : 0.5026503E+00 (-0.4010115E-02)
number of electron 674.0000009 magnetization 24.0713836
augmentation part 200.0052365 magnetization 14.3236675
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.370961 electrons x Angstroem
Tr[quadrupol] -14400.895991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004026 eV
added-field ion interaction 19.802668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83532E+00 rms(broyden)= 0.83531E+00
rms(prec ) = 0.10738E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9750
5.9754 4.3551 2.4916 1.4372 1.4372 0.9708 1.0314 1.0314 0.6798 0.6798
0.6400 0.6400 0.6418 0.3764 0.3764 0.3498 0.3498 0.1275 0.3002 0.2476
0.2415 0.2263 0.1826 0.1916 0.1987 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.45086763
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400188.71861467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.10177922
PAW double counting = 61757.87898462 -60133.65374057
entropy T*S EENTRO = -0.01192208
eigenvalues EBANDS = -2479.35190901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.25048268 eV
energy without entropy = -408.23856059 energy(sigma->0) = -408.24650865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15689
total energy-change (2. order) :-0.2673395E+01 (-0.6451280E-01)
number of electron 674.0000009 magnetization 19.2865296
augmentation part 199.9739971 magnetization 13.7256572
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.027971 electrons x Angstroem
Tr[quadrupol] -14404.159169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 1.242793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10606E+01 rms(broyden)= 0.10606E+01
rms(prec ) = 0.13697E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9678
6.1844 2.8267 2.8267 2.5030 1.4366 1.4366 1.0500 1.0500 0.6797 0.6797
0.6290 0.6290 0.6302 0.3764 0.3764 0.3707 0.3707 0.1275 0.3005 0.2536
0.2372 0.2310 0.2248 0.1826 0.1919 0.1690 0.1573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.89499512
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400237.35699564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.51181118
PAW double counting = 61649.84074177 -60025.58918008
entropy T*S EENTRO = -0.01165812
eigenvalues EBANDS = -2412.26766381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.92387739 eV
energy without entropy = -410.91221926 energy(sigma->0) = -410.91999135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13736
total energy-change (2. order) : 0.6944035E-01 (-0.1363004E-01)
number of electron 674.0000009 magnetization 3.7577810
augmentation part 199.9264494 magnetization -0.3540524
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.137907 electrons x Angstroem
Tr[quadrupol] -14406.406851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000556 eV
added-field ion interaction -3.658597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96280E+00 rms(broyden)= 0.96279E+00
rms(prec ) = 0.12595E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1541
9.5900 4.0227 4.0227 2.3709 1.4369 1.4369 1.0183 1.0183 0.6797 0.6797
0.6648 0.6648 0.5083 0.5083 0.3765 0.3765 0.4455 0.1275 0.3192 0.3192
0.2891 0.2435 0.2435 0.2261 0.1922 0.1693 0.1825 0.1819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.99307197
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400268.53394630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.48702276
PAW double counting = 61592.20450919 -59967.72158514
entropy T*S EENTRO = -0.00490731
eigenvalues EBANDS = -2376.33267439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.85443703 eV
energy without entropy = -410.84952972 energy(sigma->0) = -410.85280126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16428
total energy-change (2. order) :-0.2026534E+01 (-0.9113292E-01)
number of electron 674.0000009 magnetization 2.9245701
augmentation part 199.8452339 magnetization 2.5616824
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.515359 electrons x Angstroem
Tr[quadrupol] -14413.179569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007770 eV
added-field ion interaction -12.134536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68084E+00 rms(broyden)= 0.68081E+00
rms(prec ) = 0.83138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1623
11.5723 3.5622 3.5622 2.2832 1.4937 1.4937 0.8926 0.8926 0.6789 0.6789
0.7259 0.6436 0.6436 0.5126 0.5126 0.3764 0.3764 0.3474 0.3474 0.1275
0.2966 0.2535 0.2419 0.2419 0.2260 0.1921 0.1825 0.1692 0.1802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.50991962
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400360.58997399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.26388482
PAW double counting = 61470.23633741 -59845.52978999
entropy T*S EENTRO = 0.00476178
eigenvalues EBANDS = -2275.83018239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.88097055 eV
energy without entropy = -412.88573233 energy(sigma->0) = -412.88255781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13538
total energy-change (2. order) :-0.1263147E+01 (-0.1164779E-01)
number of electron 674.0000009 magnetization 7.1527806
augmentation part 199.8277705 magnetization 6.9705570
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.562029 electrons x Angstroem
Tr[quadrupol] -14414.242552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009241 eV
added-field ion interaction -13.233427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53730E+00 rms(broyden)= 0.53727E+00
rms(prec ) = 0.64579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1421
11.4917 3.4300 3.4300 2.2568 1.5506 1.5506 0.7982 0.7982 0.8206 0.8206
0.6826 0.6826 0.7038 0.6258 0.6258 0.4618 0.3765 0.3765 0.3654 0.1275
0.3014 0.3014 0.2461 0.2461 0.2415 0.2260 0.1922 0.1825 0.1691 0.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.40955773
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400372.60472872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.91984625
PAW double counting = 61491.08971483 -59866.76874566
entropy T*S EENTRO = 0.00688044
eigenvalues EBANDS = -2262.25071453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.14411747 eV
energy without entropy = -414.15099791 energy(sigma->0) = -414.14641095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14008
total energy-change (2. order) :-0.4124390E+00 (-0.1309756E-01)
number of electron 674.0000009 magnetization 7.6564345
augmentation part 199.8990658 magnetization 6.6137843
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.465052 electrons x Angstroem
Tr[quadrupol] -14413.035009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006327 eV
added-field ion interaction -10.950023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43232E+00 rms(broyden)= 0.43229E+00
rms(prec ) = 0.50226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1869
12.9952 3.5316 3.5316 2.1497 1.6179 1.6179 0.9604 0.9604 0.9724 0.9724
0.6804 0.6804 0.5847 0.5847 0.5818 0.5818 0.3765 0.3765 0.3694 0.1275
0.3141 0.3111 0.2665 0.2431 0.2431 0.2261 0.2114 0.1922 0.1825 0.1691
0.1803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.69587481
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400350.06729588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.45691833
PAW double counting = 61541.38097540 -59917.42763553
entropy T*S EENTRO = 0.00582422
eigenvalues EBANDS = -2286.65529004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.55655650 eV
energy without entropy = -414.56238071 energy(sigma->0) = -414.55849790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13765
total energy-change (2. order) :-0.7705017E+00 (-0.1082709E-01)
number of electron 674.0000009 magnetization 2.2728752
augmentation part 199.9393282 magnetization 1.2088526
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.450689 electrons x Angstroem
Tr[quadrupol] -14413.468715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005942 eV
added-field ion interaction -9.267141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35163E+00 rms(broyden)= 0.35161E+00
rms(prec ) = 0.37335E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2645
16.2561 3.4186 3.4186 1.9003 1.7258 1.7258 1.1132 1.1132 0.9835 0.9835
0.6797 0.6797 0.5745 0.5745 0.5666 0.5666 0.4865 0.3764 0.3764 0.3529
0.1275 0.3158 0.2943 0.2456 0.2434 0.2434 0.2260 0.1922 0.1825 0.1807
0.1688 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.37914234
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400346.10951971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.59113700
PAW double counting = 61583.88042001 -59960.52731694
entropy T*S EENTRO = 0.00880557
eigenvalues EBANDS = -2291.60379865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.32705818 eV
energy without entropy = -415.33586375 energy(sigma->0) = -415.32999337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13265
total energy-change (2. order) :-0.7919362E+00 (-0.1119854E-01)
number of electron 674.0000009 magnetization 1.2243561
augmentation part 199.9809480 magnetization 1.1568809
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.576674 electrons x Angstroem
Tr[quadrupol] -14416.012262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009729 eV
added-field ion interaction -11.857678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25903E+00 rms(broyden)= 0.25902E+00
rms(prec ) = 0.29919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2954
17.7475 3.3594 3.3594 1.9642 1.9642 1.6167 1.1780 1.1780 1.0007 1.0007
0.6795 0.6795 0.6325 0.6325 0.6241 0.5386 0.5386 0.3765 0.3765 0.3656
0.3656 0.1275 0.3003 0.3003 0.2260 0.2431 0.2431 0.2401 0.1922 0.1825
0.1803 0.1691 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.78481891
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400369.63069599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.64242762
PAW double counting = 61587.78832434 -59965.03024489
entropy T*S EENTRO = 0.00499480
eigenvalues EBANDS = -2264.73269135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11899437 eV
energy without entropy = -416.12398917 energy(sigma->0) = -416.12065930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11512
total energy-change (2. order) :-0.3533164E+00 (-0.3382913E-02)
number of electron 674.0000009 magnetization 1.8256481
augmentation part 200.0013097 magnetization 1.9869884
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.620564 electrons x Angstroem
Tr[quadrupol] -14415.828472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011266 eV
added-field ion interaction -33.126980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24614E+00 rms(broyden)= 0.24614E+00
rms(prec ) = 0.29888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2994
17.9948 3.4697 3.4697 2.1113 2.1113 1.5439 1.2819 1.2819 0.9677 0.9677
0.6805 0.6805 0.6957 0.6957 0.6710 0.5419 0.5419 0.3765 0.3765 0.4459
0.3696 0.1275 0.3362 0.3083 0.2863 0.2432 0.2432 0.2422 0.2260 0.1922
0.1825 0.1805 0.1692 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.51397883
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400369.88955046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.18720348
PAW double counting = 61609.07665869 -59986.70026372
entropy T*S EENTRO = 0.00413493
eigenvalues EBANDS = -2242.71854468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47231073 eV
energy without entropy = -416.47644567 energy(sigma->0) = -416.47368904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11490
total energy-change (2. order) :-0.2396879E+00 (-0.3962992E-02)
number of electron 674.0000009 magnetization 2.2920216
augmentation part 200.0274224 magnetization 2.3319796
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.595052 electrons x Angstroem
Tr[quadrupol] -14414.939599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010359 eV
added-field ion interaction -42.417583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22940E+00 rms(broyden)= 0.22940E+00
rms(prec ) = 0.29275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3219
18.7127 3.5420 3.5420 2.3058 2.3058 1.4283 1.4283 1.4435 0.9779 0.9779
0.6806 0.6806 0.7576 0.7576 0.6747 0.5699 0.5699 0.5737 0.3765 0.3765
0.3883 0.3627 0.1275 0.3099 0.2980 0.2558 0.2260 0.2424 0.2424 0.2413
0.1922 0.1825 0.1805 0.1692 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.22428305
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400355.15976588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85437481
PAW double counting = 61633.47516892 -60011.33975649
entropy T*S EENTRO = 0.00350346
eigenvalues EBANDS = -2247.82387871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71199865 eV
energy without entropy = -416.71550210 energy(sigma->0) = -416.71316647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11304
total energy-change (2. order) :-0.3462874E-01 (-0.2704917E-02)
number of electron 674.0000009 magnetization 1.7595904
augmentation part 200.0584575 magnetization 1.6566006
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.568026 electrons x Angstroem
Tr[quadrupol] -14413.960959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009439 eV
added-field ion interaction -43.880561 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19427E+00 rms(broyden)= 0.19426E+00
rms(prec ) = 0.23614E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3246
19.7630 3.4335 3.4335 2.3704 2.3704 1.4756 1.4756 1.3918 0.9922 0.9922
0.6801 0.6801 0.7767 0.7767 0.5879 0.5879 0.5905 0.5072 0.5072 0.3765
0.3765 0.3815 0.1275 0.3432 0.3047 0.2991 0.2485 0.2423 0.2423 0.2260
0.2349 0.1922 0.1825 0.1805 0.1692 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.76222553
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400329.70398574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69008159
PAW double counting = 61647.86573842 -60025.84028406
entropy T*S EENTRO = 0.00219053
eigenvalues EBANDS = -2271.57666586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74662739 eV
energy without entropy = -416.74881792 energy(sigma->0) = -416.74735757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10330
total energy-change (2. order) :-0.5954661E-01 (-0.6407896E-03)
number of electron 674.0000009 magnetization 1.3068193
augmentation part 200.0794215 magnetization 1.2771771
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.562020 electrons x Angstroem
Tr[quadrupol] -14413.667102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009241 eV
added-field ion interaction -43.416646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15930E+00 rms(broyden)= 0.15930E+00
rms(prec ) = 0.19003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3220
20.5114 3.3395 3.3395 2.3958 2.3958 1.5028 1.5028 1.3897 0.9985 0.9985
0.8221 0.8221 0.6796 0.6796 0.6648 0.6648 0.5938 0.5298 0.5298 0.3765
0.3765 0.4012 0.3539 0.1275 0.3100 0.2998 0.2647 0.2424 0.2424 0.2386
0.2260 0.1922 0.2049 0.1825 0.1805 0.1692 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.22633852
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400318.15900488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55866135
PAW double counting = 61645.98432404 -60023.98475668
entropy T*S EENTRO = 0.00245441
eigenvalues EBANDS = -2283.48826295
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80617400 eV
energy without entropy = -416.80862841 energy(sigma->0) = -416.80699213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10395
total energy-change (2. order) :-0.1014367E+00 (-0.4294425E-03)
number of electron 674.0000009 magnetization 1.2838225
augmentation part 200.0986013 magnetization 1.3214997
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.548205 electrons x Angstroem
Tr[quadrupol] -14413.379535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008792 eV
added-field ion interaction -42.349379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13296E+00 rms(broyden)= 0.13296E+00
rms(prec ) = 0.15690E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3162
20.8779 3.2822 3.2822 2.4338 2.4338 1.5379 1.5379 1.3992 0.9954 0.9954
0.9840 0.9840 0.6799 0.6799 0.6814 0.6814 0.5764 0.5420 0.5420 0.4525
0.3765 0.3765 0.3481 0.3441 0.1275 0.2988 0.2988 0.2260 0.2473 0.2473
0.2403 0.2403 0.1922 0.1825 0.1804 0.1692 0.1655 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.29405448
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400307.65035892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39719811
PAW double counting = 61644.72799910 -60022.75578533
entropy T*S EENTRO = 0.00213138
eigenvalues EBANDS = -2294.97692170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90761069 eV
energy without entropy = -416.90974208 energy(sigma->0) = -416.90832116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10746
total energy-change (2. order) :-0.1066910E+00 (-0.4617579E-03)
number of electron 674.0000009 magnetization 1.6838901
augmentation part 200.1190890 magnetization 1.6972212
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.510703 electrons x Angstroem
Tr[quadrupol] -14412.791794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007630 eV
added-field ion interaction -39.452317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10496E+00 rms(broyden)= 0.10495E+00
rms(prec ) = 0.12202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3058
20.8100 3.2566 3.2566 2.5210 2.5210 1.5960 1.5960 1.3644 1.0975 1.0975
1.0069 1.0069 0.6803 0.6803 0.7025 0.7025 0.5533 0.5533 0.5648 0.5648
0.3765 0.3765 0.3810 0.3682 0.1275 0.3146 0.3057 0.2937 0.2471 0.2432
0.2432 0.2260 0.2347 0.1922 0.1825 0.1805 0.1692 0.1651 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.19227791
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400290.69905944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21712151
PAW double counting = 61649.34683410 -60027.42051593
entropy T*S EENTRO = 0.00198778
eigenvalues EBANDS = -2314.70701985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01430173 eV
energy without entropy = -417.01628950 energy(sigma->0) = -417.01496432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11019
total energy-change (2. order) :-0.9399639E-01 (-0.4812969E-03)
number of electron 674.0000009 magnetization 1.8074396
augmentation part 200.1328718 magnetization 1.7068700
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.477178 electrons x Angstroem
Tr[quadrupol] -14412.599308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006661 eV
added-field ion interaction -24.049034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79230E-01 rms(broyden)= 0.79228E-01
rms(prec ) = 0.85123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3025
20.8968 3.2193 3.2193 2.5299 2.5299 1.7459 1.7459 1.3675 1.2002 1.2002
1.0178 1.0178 0.6803 0.6803 0.7606 0.7606 0.5562 0.5562 0.5913 0.5913
0.4932 0.3765 0.3765 0.3667 0.3576 0.1275 0.3031 0.3031 0.2789 0.2260
0.2437 0.2437 0.2429 0.2356 0.1922 0.1825 0.1805 0.1692 0.1652 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.59653045
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400270.24775294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05288596
PAW double counting = 61658.80295925 -60036.92808503
entropy T*S EENTRO = 0.00177684
eigenvalues EBANDS = -2350.44068483
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10829811 eV
energy without entropy = -417.11007495 energy(sigma->0) = -417.10889039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11159
total energy-change (2. order) :-0.1367241E+00 (-0.4698461E-03)
number of electron 674.0000009 magnetization 1.1968095
augmentation part 200.1505282 magnetization 1.0371566
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.409897 electrons x Angstroem
Tr[quadrupol] -14411.457750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004915 eV
added-field ion interaction -24.327075 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71412E-01 rms(broyden)= 0.71410E-01
rms(prec ) = 0.78594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3179
21.4716 3.1850 3.1850 2.5000 2.5000 2.0185 2.0185 1.5189 1.2673 1.2673
1.0117 1.0117 0.6801 0.6801 0.8155 0.8155 0.6392 0.6392 0.5466 0.5466
0.5886 0.3765 0.3765 0.4224 0.1275 0.3483 0.3483 0.3011 0.3011 0.2778
0.2260 0.2432 0.2432 0.2429 0.2354 0.1922 0.1825 0.1805 0.1692 0.1651
0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.32023499
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400246.25864815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83095191
PAW double counting = 61662.88612541 -60041.04175898
entropy T*S EENTRO = 0.00185210
eigenvalues EBANDS = -2374.03785173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24502225 eV
energy without entropy = -417.24687435 energy(sigma->0) = -417.24563961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11943
total energy-change (2. order) :-0.1066102E+00 (-0.7280131E-03)
number of electron 674.0000009 magnetization 0.6710214
augmentation part 200.1780363 magnetization 0.5898969
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.352476 electrons x Angstroem
Tr[quadrupol] -14410.654460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003635 eV
added-field ion interaction -14.609264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48736E-01 rms(broyden)= 0.48734E-01
rms(prec ) = 0.52791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3433
21.8712 3.4799 3.1860 3.1860 2.3529 2.3529 1.8498 1.8498 1.2311 1.2311
1.0158 1.0158 0.8989 0.8989 0.6801 0.6801 0.6956 0.6956 0.5453 0.5453
0.5547 0.5547 0.3765 0.3765 0.3693 0.3615 0.1275 0.3227 0.2984 0.2984
0.2677 0.2260 0.2427 0.2427 0.2438 0.2351 0.1922 0.1825 0.1805 0.1692
0.1651 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.03932714
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400216.49703579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60769575
PAW double counting = 61658.95803397 -60037.13148676
entropy T*S EENTRO = 0.00158738
eigenvalues EBANDS = -2413.38382629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35163240 eV
energy without entropy = -417.35321979 energy(sigma->0) = -417.35216153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12213
total energy-change (2. order) :-0.8179235E-01 (-0.9016662E-03)
number of electron 674.0000009 magnetization 0.8235676
augmentation part 200.2017362 magnetization 0.8054687
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.283441 electrons x Angstroem
Tr[quadrupol] -14409.308571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002350 eV
added-field ion interaction -11.747916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37984E-01 rms(broyden)= 0.37982E-01
rms(prec ) = 0.40553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3517
21.7032 4.5153 3.1839 3.1839 2.5531 2.5531 1.8025 1.8025 1.2464 1.2464
1.0104 1.0104 0.9021 0.9021 0.6801 0.6801 0.7108 0.7108 0.6066 0.6066
0.5470 0.5470 0.3765 0.3765 0.4239 0.3554 0.3554 0.1275 0.3050 0.3050
0.2891 0.2601 0.2260 0.2429 0.2429 0.2424 0.2353 0.1922 0.1825 0.1805
0.1692 0.1651 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.90195905
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400184.33402591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42646447
PAW double counting = 61663.39866559 -60041.62087456
entropy T*S EENTRO = 0.00146765
eigenvalues EBANDS = -2448.26115323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43342475 eV
energy without entropy = -417.43489240 energy(sigma->0) = -417.43391397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12050
total energy-change (2. order) : 0.5172981E-02 (-0.8025047E-03)
number of electron 674.0000009 magnetization 0.9806324
augmentation part 200.2144299 magnetization 0.8921911
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.198346 electrons x Angstroem
Tr[quadrupol] -14407.928832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001151 eV
added-field ion interaction -6.445576 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38462E-01 rms(broyden)= 0.38459E-01
rms(prec ) = 0.43840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3698
21.4982 6.1335 3.1848 3.1848 2.6017 2.6017 1.6580 1.6580 1.2978 1.2978
1.2228 1.0073 1.0073 0.8533 0.8533 0.6801 0.6801 0.6645 0.6645 0.5480
0.5480 0.5489 0.5489 0.3765 0.3765 0.3686 0.3686 0.1275 0.3305 0.3015
0.3015 0.2803 0.2260 0.2485 0.2425 0.2425 0.2444 0.2350 0.1922 0.1825
0.1805 0.1692 0.1651 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.20549830
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400152.76615136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36756841
PAW double counting = 61679.48432006 -60057.78409825
entropy T*S EENTRO = 0.00097410
eigenvalues EBANDS = -2484.99043522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42825177 eV
energy without entropy = -417.42922588 energy(sigma->0) = -417.42857647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11557
total energy-change (2. order) :-0.1895288E-01 (-0.5094194E-03)
number of electron 674.0000009 magnetization 0.0835305
augmentation part 200.2196018 magnetization -0.0637471
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.131474 electrons x Angstroem
Tr[quadrupol] -14406.767356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000506 eV
added-field ion interaction -3.880196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46796E-01 rms(broyden)= 0.46794E-01
rms(prec ) = 0.50375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3610
22.2200 4.1091 3.1671 3.1671 2.5704 2.5704 1.5781 1.5781 0.9423 0.9423
0.8282 0.8282 0.7535 0.7535 0.6377 0.5526 0.5526 0.4690 0.4690 0.5099
0.5099 0.4350 0.1383 0.3607 0.3465 0.3246 0.2987 0.2987 0.1654 0.1713
0.1675 0.1928 0.1819 0.1822 0.2733 0.2282 0.2349 0.2432 0.2432 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.77152418
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400129.07674471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31492454
PAW double counting = 61692.44027119 -60070.79657675
entropy T*S EENTRO = 0.00122819
eigenvalues EBANDS = -2511.15590349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44720465 eV
energy without entropy = -417.44843284 energy(sigma->0) = -417.44761405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11698
total energy-change (2. order) :-0.8006084E-01 (-0.6521180E-03)
number of electron 674.0000009 magnetization -0.0028906
augmentation part 200.2069227 magnetization 0.0546678
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.191577 electrons x Angstroem
Tr[quadrupol] -14407.560584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001074 eV
added-field ion interaction -6.797224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28707E-01 rms(broyden)= 0.28704E-01
rms(prec ) = 0.34638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3882
22.1980 5.4094 3.1573 3.1573 2.9595 2.1684 1.6233 1.6233 1.2242 0.9374
0.9374 0.8282 0.8282 0.8518 0.7608 0.5256 0.5256 0.6060 0.6060 0.4380
0.4380 0.4733 0.3715 0.3464 0.3381 0.1536 0.3032 0.3032 0.2936 0.1655
0.1675 0.1748 0.1821 0.1859 0.1935 0.2708 0.2271 0.2438 0.2438 0.2389
0.2349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.85392816
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400148.90480154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29477774
PAW double counting = 61680.75297315 -60059.05561078
entropy T*S EENTRO = 0.00140181
eigenvalues EBANDS = -2488.52400624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52726550 eV
energy without entropy = -417.52866731 energy(sigma->0) = -417.52773277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11386
total energy-change (2. order) :-0.8164920E-01 (-0.4645213E-03)
number of electron 674.0000009 magnetization 0.0319439
augmentation part 200.2004005 magnetization 0.0861733
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.168607 electrons x Angstroem
Tr[quadrupol] -14406.930381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000832 eV
added-field ion interaction -5.982240 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31068E-01 rms(broyden)= 0.31068E-01
rms(prec ) = 0.41587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4033
22.1317 6.5929 3.1506 3.1506 2.9529 2.0004 2.0004 1.5055 1.5055 0.9457
0.9457 0.8258 0.8258 0.8230 0.8230 0.5273 0.5273 0.5945 0.5945 0.4582
0.4582 0.4818 0.4610 0.3786 0.3471 0.3413 0.1529 0.3050 0.3050 0.2951
0.1655 0.1675 0.1743 0.1821 0.1847 0.1933 0.2717 0.2275 0.2436 0.2425
0.2425 0.2347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.66915417
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400137.90056601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21453735
PAW double counting = 61684.60991991 -60062.89374934
entropy T*S EENTRO = 0.00141864
eigenvalues EBANDS = -2500.36370161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60891469 eV
energy without entropy = -417.61033333 energy(sigma->0) = -417.60938757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.3774315E-01 (-0.1627374E-03)
number of electron 674.0000009 magnetization 0.0098800
augmentation part 200.1962035 magnetization 0.0448896
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.169753 electrons x Angstroem
Tr[quadrupol] -14406.704785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000843 eV
added-field ion interaction -6.022896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22332E-01 rms(broyden)= 0.22332E-01
rms(prec ) = 0.28666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4099
22.1139 7.5462 3.1497 3.1497 2.9146 2.1065 2.1065 1.5259 1.5259 0.9431
0.9431 0.8647 0.8647 0.8312 0.8312 0.5890 0.5890 0.4929 0.4929 0.5237
0.5237 0.5522 0.4609 0.3942 0.3526 0.3438 0.1559 0.1655 0.1675 0.1752
0.1820 0.1861 0.1936 0.3125 0.3125 0.2954 0.2895 0.2683 0.2274 0.2438
0.2438 0.2412 0.2347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.62848641
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400134.02465660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17560875
PAW double counting = 61684.79720406 -60063.06136583
entropy T*S EENTRO = 0.00123523
eigenvalues EBANDS = -2504.21724207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64665785 eV
energy without entropy = -417.64789308 energy(sigma->0) = -417.64706959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11045
total energy-change (2. order) :-0.3733684E-01 (-0.1114803E-03)
number of electron 674.0000009 magnetization -0.0200168
augmentation part 200.1960322 magnetization 0.0078464
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.175935 electrons x Angstroem
Tr[quadrupol] -14406.552190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000906 eV
added-field ion interaction -6.242217 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12754E-01 rms(broyden)= 0.12753E-01
rms(prec ) = 0.14112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4186
22.1014 8.4952 3.1476 3.1476 2.8937 2.0869 2.0869 1.5895 1.5895 0.9226
0.9226 0.9691 0.9691 0.7597 0.7597 0.7181 0.7181 0.6000 0.6000 0.5033
0.5033 0.4809 0.4809 0.4491 0.3673 0.3441 0.3385 0.1560 0.1655 0.1675
0.1753 0.1820 0.1856 0.1935 0.3161 0.2969 0.2969 0.2805 0.2684 0.2275
0.2448 0.2422 0.2422 0.2347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.40910311
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400131.23045734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13372593
PAW double counting = 61683.37188886 -60061.62358108
entropy T*S EENTRO = 0.00115002
eigenvalues EBANDS = -2506.79989638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68399469 eV
energy without entropy = -417.68514470 energy(sigma->0) = -417.68437802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10881
total energy-change (2. order) :-0.3967510E-01 (-0.5407706E-04)
number of electron 674.0000009 magnetization -0.1481950
augmentation part 200.1969076 magnetization -0.1235350
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.181200 electrons x Angstroem
Tr[quadrupol] -14406.449606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000961 eV
added-field ion interaction -6.429021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93095E-02 rms(broyden)= 0.93089E-02
rms(prec ) = 0.97682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3140
18.8060 5.5732 3.0916 3.0916 2.4486 2.1389 2.1389 1.1447 1.1447 0.7736
0.7736 0.9207 0.9018 0.7439 0.7439 0.6547 0.6547 0.5651 0.5651 0.5026
0.4127 0.4127 0.3958 0.1125 0.3548 0.3167 0.2999 0.1655 0.1694 0.1694
0.1811 0.1913 0.2109 0.2849 0.2740 0.2624 0.2525 0.2409 0.2409 0.2352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.22224387
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400129.56184510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09194097
PAW double counting = 61682.10415908 -60060.35336506
entropy T*S EENTRO = 0.00121566
eigenvalues EBANDS = -2508.28209141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72366978 eV
energy without entropy = -417.72488545 energy(sigma->0) = -417.72407501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10512
total energy-change (2. order) :-0.2549179E-01 (-0.2203703E-04)
number of electron 674.0000009 magnetization -0.0746665
augmentation part 200.1980609 magnetization -0.0293503
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.192051 electrons x Angstroem
Tr[quadrupol] -14406.484607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001079 eV
added-field ion interaction -6.814007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11124E-01 rms(broyden)= 0.11124E-01
rms(prec ) = 0.12251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3306
18.9143 6.3505 3.0998 3.0998 2.4585 2.2283 2.2283 1.2133 1.1582 1.1582
0.9736 0.7545 0.7545 0.7547 0.7547 0.6543 0.6543 0.5443 0.5443 0.5900
0.5355 0.4273 0.4273 0.1104 0.3572 0.3270 0.1655 0.1680 0.1680 0.1810
0.1909 0.3140 0.2987 0.2115 0.2854 0.2740 0.2352 0.2409 0.2409 0.2508
0.2586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.83713924
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400130.89224342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.06988156
PAW double counting = 61680.42951789 -60058.68082420
entropy T*S EENTRO = 0.00116931
eigenvalues EBANDS = -2506.56787415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74916158 eV
energy without entropy = -417.75033088 energy(sigma->0) = -417.74955134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11175
total energy-change (2. order) :-0.3819603E-01 (-0.2572562E-04)
number of electron 674.0000009 magnetization -0.0139428
augmentation part 200.1964519 magnetization 0.0109859
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.195933 electrons x Angstroem
Tr[quadrupol] -14406.418071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001123 eV
added-field ion interaction -6.951752 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88288E-02 rms(broyden)= 0.88285E-02
rms(prec ) = 0.11195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3448
18.9893 7.2141 3.1317 3.1317 2.4895 2.3287 2.3287 1.4401 1.1660 1.1660
0.7785 0.7785 0.9541 0.7355 0.7355 0.7461 0.6470 0.6470 0.5374 0.5374
0.5207 0.4348 0.4348 0.1136 0.3744 0.3483 0.1655 0.1680 0.1680 0.1810
0.1908 0.3170 0.2113 0.3017 0.2917 0.2851 0.2724 0.2352 0.2408 0.2408
0.2508 0.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.69934998
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400130.45428706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03686046
PAW double counting = 61681.34012509 -60059.59391359
entropy T*S EENTRO = 0.00117249
eigenvalues EBANDS = -2506.87073717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78735761 eV
energy without entropy = -417.78853010 energy(sigma->0) = -417.78774844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10372
total energy-change (2. order) :-0.2321348E-01 (-0.1712472E-04)
number of electron 674.0000009 magnetization 0.0080963
augmentation part 200.1956352 magnetization 0.0168040
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.200063 electrons x Angstroem
Tr[quadrupol] -14406.386942
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001171 eV
added-field ion interaction -7.098306 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53058E-02 rms(broyden)= 0.53056E-02
rms(prec ) = 0.73439E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3578
19.0033 7.9966 3.1897 3.1897 2.5496 2.3887 2.3887 1.5504 1.1689 1.1689
0.8168 0.8168 1.0048 0.7936 0.7389 0.7389 0.6484 0.6484 0.5416 0.5416
0.5909 0.4926 0.4238 0.4238 0.1141 0.3640 0.3441 0.1655 0.1678 0.1678
0.1812 0.1905 0.3156 0.2113 0.2997 0.2869 0.2742 0.2718 0.2352 0.2407
0.2407 0.2513 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.55274815
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400130.54356571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.01800727
PAW double counting = 61681.78846457 -60060.04312158
entropy T*S EENTRO = 0.00113623
eigenvalues EBANDS = -2506.63831221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81057109 eV
energy without entropy = -417.81170732 energy(sigma->0) = -417.81094984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8819
total energy-change (2. order) :-0.5466981E-02 (-0.6647512E-05)
number of electron 674.0000009 magnetization 0.0150648
augmentation part 200.1958276 magnetization 0.0170106
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.203619 electrons x Angstroem
Tr[quadrupol] -14406.406842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001213 eV
added-field ion interaction -7.224443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25452E-02 rms(broyden)= 0.25446E-02
rms(prec ) = 0.27789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3645
19.0440 8.7570 3.1489 3.1489 2.6197 2.4258 2.4258 1.6227 1.2098 1.1231
1.1231 0.8040 0.8040 0.8121 0.8121 0.7973 0.6491 0.6491 0.6155 0.5469
0.5469 0.4977 0.4977 0.1031 0.4182 0.3946 0.3612 0.3410 0.3168 0.1655
0.1674 0.1674 0.1804 0.1906 0.2998 0.2110 0.2855 0.2741 0.2695 0.2352
0.2408 0.2408 0.2489 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.42656915
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400131.16996248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.01460215
PAW double counting = 61681.21966537 -60059.47142195
entropy T*S EENTRO = 0.00119450
eigenvalues EBANDS = -2505.89075701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81603807 eV
energy without entropy = -417.81723258 energy(sigma->0) = -417.81643624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7949
total energy-change (2. order) :-0.1801694E-02 (-0.3404225E-05)
number of electron 674.0000009 magnetization 0.0329009
augmentation part 200.1960772 magnetization 0.0316643
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.207373 electrons x Angstroem
Tr[quadrupol] -14406.444598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001258 eV
added-field ion interaction -7.357664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22953E-02 rms(broyden)= 0.22950E-02
rms(prec ) = 0.26453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
14.4825 9.2894 2.6851 2.6851 2.5402 2.5402 1.7483 1.5461 1.0097 1.0097
0.7843 0.7843 0.8670 0.8670 0.7038 0.5999 0.5999 0.6032 0.5303 0.5303
0.0747 0.4090 0.4090 0.3848 0.3479 0.1680 0.1680 0.1654 0.1904 0.1805
0.3244 0.3153 0.2956 0.2354 0.2400 0.2400 0.2509 0.2451 0.2733 0.2676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.29330289
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400132.00064796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.01395075
PAW double counting = 61680.48895181 -60058.73729914
entropy T*S EENTRO = 0.00120297
eigenvalues EBANDS = -2504.93137328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81783977 eV
energy without entropy = -417.81904274 energy(sigma->0) = -417.81824076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7448
total energy-change (2. order) :-0.7864069E-03 (-0.2443911E-05)
number of electron 674.0000009 magnetization 0.0226705
augmentation part 200.1957868 magnetization 0.0167086
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.209503 electrons x Angstroem
Tr[quadrupol] -14406.493834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001284 eV
added-field ion interaction -6.808148 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18832E-02 rms(broyden)= 0.18829E-02
rms(prec ) = 0.19931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2942
14.6083 9.7177 2.6589 2.6589 2.5972 2.5972 1.8615 1.5022 1.0538 1.0538
1.0137 0.7841 0.7841 0.8373 0.6969 0.5808 0.5808 0.6126 0.6126 0.5877
0.5136 0.0749 0.4108 0.4108 0.3636 0.3431 0.1679 0.1679 0.1655 0.1904
0.1805 0.3148 0.3108 0.2955 0.2508 0.2353 0.2401 0.2401 0.2448 0.2724
0.2674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.84279326
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400132.45825378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.01379238
PAW double counting = 61680.39870008 -60058.64527939
entropy T*S EENTRO = 0.00119206
eigenvalues EBANDS = -2505.02564297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81862617 eV
energy without entropy = -417.81981823 energy(sigma->0) = -417.81902353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6706
total energy-change (2. order) :-0.6149759E-03 (-0.1023216E-05)
number of electron 674.0000009 magnetization 0.0035454
augmentation part 200.1958671 magnetization -0.0008596
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.210502 electrons x Angstroem
Tr[quadrupol] -14406.537434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001296 eV
added-field ion interaction -6.212540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14339E-02 rms(broyden)= 0.14336E-02
rms(prec ) = 0.15372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2971
14.9729 9.7628 2.6404 2.6404 2.6580 2.6580 1.9849 1.3520 1.2703 1.2703
1.0832 0.7849 0.7849 0.7460 0.6991 0.6991 0.5920 0.5920 0.6193 0.6193
0.5305 0.0861 0.4160 0.4160 0.3828 0.1674 0.1674 0.1656 0.1906 0.1803
0.3539 0.3392 0.3161 0.2353 0.2401 0.2401 0.2447 0.2508 0.2949 0.2891
0.2736 0.2673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.43838933
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400132.74978459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.01392157
PAW double counting = 61680.43605522 -60058.68320795
entropy T*S EENTRO = 0.00118977
eigenvalues EBANDS = -2505.32987669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81924115 eV
energy without entropy = -417.82043092 energy(sigma->0) = -417.81963774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6676
total energy-change (2. order) :-0.4033216E-03 (-0.8518226E-06)
number of electron 674.0000009 magnetization -0.0024035
augmentation part 200.1961012 magnetization -0.0031410
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.212726 electrons x Angstroem
Tr[quadrupol] -14406.241277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001324 eV
added-field ion interaction -12.625140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65097E-03 rms(broyden)= 0.65038E-03
rms(prec ) = 0.76502E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3062
15.0100 9.7881 2.6519 2.6519 3.0877 2.5596 2.0471 1.7083 1.7083 1.1039
0.7878 0.7878 0.9578 0.8278 0.8278 0.7204 0.5870 0.5870 0.6260 0.6260
0.5412 0.4760 0.4383 0.0970 0.4034 0.3735 0.3480 0.1670 0.1670 0.1657
0.1803 0.1910 0.3253 0.3160 0.2951 0.2357 0.2394 0.2394 0.2510 0.2449
0.2817 0.2714 0.2674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.02576174
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400133.30127522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.01428380
PAW double counting = 61680.31101535 -60058.55933997
entropy T*S EENTRO = 0.00120560
eigenvalues EBANDS = -2498.36536798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81964447 eV
energy without entropy = -417.82085007 energy(sigma->0) = -417.82004634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6088
total energy-change (2. order) :-0.3061939E-03 (-0.5506133E-06)
number of electron 674.0000009 magnetization 0.0002401
augmentation part 200.1960984 magnetization 0.0006978
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.215582 electrons x Angstroem
Tr[quadrupol] -14406.137815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001360 eV
added-field ion interaction -15.367520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69330E-03 rms(broyden)= 0.69271E-03
rms(prec ) = 0.87929E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3031
15.0088 9.8136 3.5917 2.6450 2.6450 2.3417 2.3417 1.7388 1.7388 1.1151
0.7882 0.7882 0.9339 0.9339 0.7704 0.7384 0.5922 0.5922 0.6391 0.6391
0.5669 0.5314 0.0958 0.4198 0.4198 0.3929 0.3629 0.3416 0.1670 0.1670
0.1657 0.1801 0.1910 0.3157 0.3062 0.2951 0.2359 0.2389 0.2389 0.2448
0.2511 0.2743 0.2666 0.2702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.28334593
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400133.98221793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.01508765
PAW double counting = 61680.23705900 -60058.48680035
entropy T*S EENTRO = 0.00119764
eigenvalues EBANDS = -2494.94169480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81995067 eV
energy without entropy = -417.82114830 energy(sigma->0) = -417.82034988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4543
total energy-change (2. order) :-0.1689098E-03 (-0.2507535E-06)
number of electron 674.0000009 magnetization 0.0037092
augmentation part 200.1960156 magnetization 0.0035046
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.216972 electrons x Angstroem
Tr[quadrupol] -14406.119055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001377 eV
added-field ion interaction -16.113929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55361E-03 rms(broyden)= 0.55295E-03
rms(prec ) = 0.76029E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1584
10.9795 6.8241 3.5662 2.2514 2.2514 1.7126 1.7126 1.6141 1.6141 1.0794
1.0794 1.0153 0.6331 0.6331 0.7796 0.5779 0.5779 0.6485 0.6485 0.6130
0.5155 0.1020 0.3944 0.3944 0.3910 0.1658 0.1679 0.1774 0.1781 0.3455
0.3153 0.3092 0.2933 0.2338 0.2383 0.2444 0.2480 0.2750 0.2698 0.2667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.53691950
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400134.36676897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.01564419
PAW double counting = 61680.18349628 -60058.43362412
entropy T*S EENTRO = 0.00119659
eigenvalues EBANDS = -2493.81105525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82011958 eV
energy without entropy = -417.82131617 energy(sigma->0) = -417.82051844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3876
total energy-change (2. order) :-0.8394352E-04 (-0.1145988E-06)
number of electron 674.0000009 magnetization 0.0033666
augmentation part 200.1959460 magnetization 0.0023745
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.217277 electrons x Angstroem
Tr[quadrupol] -14406.157793
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001381 eV
added-field ion interaction -15.488339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33089E-03 rms(broyden)= 0.32981E-03
rms(prec ) = 0.38150E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1490
11.0719 6.7203 3.6475 2.2974 2.2974 1.6816 1.6816 1.6044 1.6044 1.0768
1.0768 0.9340 0.9340 0.6757 0.6757 0.7358 0.5758 0.5758 0.6191 0.6191
0.5614 0.0934 0.4886 0.1658 0.1673 0.1780 0.1780 0.3946 0.3837 0.3594
0.3449 0.3161 0.3058 0.2927 0.2338 0.2381 0.2440 0.2468 0.2750 0.2662
0.2690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.16250521
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400134.54626778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.01611896
PAW double counting = 61680.15239691 -60058.40224899
entropy T*S EENTRO = 0.00119972
eigenvalues EBANDS = -2494.25797974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82020352 eV
energy without entropy = -417.82140324 energy(sigma->0) = -417.82060343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3633
total energy-change (2. order) :-0.7081377E-04 (-0.8466549E-07)
number of electron 674.0000009 magnetization 0.0016974
augmentation part 200.1959312 magnetization 0.0008066
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.217506 electrons x Angstroem
Tr[quadrupol] -14406.194912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001384 eV
added-field ion interaction -14.855689 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31463E-03 rms(broyden)= 0.31351E-03
rms(prec ) = 0.35372E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1569
11.1911 6.5256 3.8077 2.3936 2.3936 1.7217 1.7217 1.6940 1.6940 1.3846
1.0876 1.0876 1.0176 0.6662 0.6662 0.7539 0.6356 0.6356 0.5711 0.5711
0.5817 0.5233 0.0928 0.3998 0.3886 0.3886 0.1655 0.1676 0.1782 0.1782
0.3467 0.3161 0.3051 0.2935 0.2311 0.2364 0.2447 0.2467 0.2764 0.2764
0.2660 0.2660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.79515232
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400134.66902669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.01627652
PAW double counting = 61680.10841915 -60058.35809331
entropy T*S EENTRO = 0.00120358
eigenvalues EBANDS = -2494.76827810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82027433 eV
energy without entropy = -417.82147792 energy(sigma->0) = -417.82067553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4343
total energy-change (2. order) :-0.8883568E-04 (-0.1946348E-06)
number of electron 674.0000009 magnetization 0.0023857
augmentation part 200.1959231 magnetization 0.0019746
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.217967 electrons x Angstroem
Tr[quadrupol] -14406.235128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001390 eV
added-field ion interaction -14.236829 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22013E-03 rms(broyden)= 0.21853E-03
rms(prec ) = 0.24769E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1712
11.2550 6.9211 4.0997 2.4940 2.4940 1.7309 1.7309 1.8955 1.6137 1.5295
1.0834 1.0834 1.0600 0.6473 0.6473 0.7387 0.7287 0.5925 0.5925 0.6230
0.6230 0.5135 0.0909 0.4728 0.4072 0.3863 0.3696 0.1654 0.1676 0.1774
0.1790 0.3442 0.2115 0.3166 0.3028 0.2915 0.2341 0.2456 0.2456 0.2442
0.2658 0.2725 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.41400662
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400134.87735994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.01650989
PAW double counting = 61680.02565271 -60058.27499375
entropy T*S EENTRO = 0.00120219
eigenvalues EBANDS = -2495.17945310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82036317 eV
energy without entropy = -417.82156536 energy(sigma->0) = -417.82076390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3391
total energy-change (2. order) :-0.3780980E-04 (-0.7611077E-07)
number of electron 674.0000009 magnetization 0.0023476
augmentation part 200.1958905 magnetization 0.0018024
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.218211 electrons x Angstroem
Tr[quadrupol] -14406.272697
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001393 eV
added-field ion interaction -13.601722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20673E-03 rms(broyden)= 0.20503E-03
rms(prec ) = 0.24341E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1915
11.2919 7.9238 4.2259 2.4875 2.4875 1.7824 1.7824 2.1865 1.5634 1.5634
1.0821 1.0821 1.0512 0.8329 0.6482 0.6482 0.7647 0.6188 0.6188 0.5773
0.5773 0.5733 0.5137 0.0897 0.4116 0.3964 0.3808 0.1654 0.1675 0.1780
0.1780 0.3540 0.1980 0.3384 0.3150 0.3021 0.2921 0.2344 0.2443 0.2443
0.2441 0.2659 0.2725 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.04911037
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400135.01469120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.01670142
PAW double counting = 61680.02958351 -60058.27905260
entropy T*S EENTRO = 0.00120192
eigenvalues EBANDS = -2495.67732659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82040098 eV
energy without entropy = -417.82160290 energy(sigma->0) = -417.82080162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2822
total energy-change (2. order) :-0.8754803E-05 (-0.3007452E-07)
number of electron 674.0000009 magnetization 0.0023476
augmentation part 200.1958905 magnetization 0.0018024
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.218406 electrons x Angstroem
Tr[quadrupol] -14406.276045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001396 eV
added-field ion interaction -13.613896 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.03693368
Ewald energy TEWEN = 350195.10343888
-Hartree energ DENC = -400135.10649507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.01685709
PAW double counting = 61680.00597808 -60058.25534123
entropy T*S EENTRO = 0.00120128
eigenvalues EBANDS = -2495.57361577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82040973 eV
energy without entropy = -417.82161101 energy(sigma->0) = -417.82081016
--------------------------------------------------------------------------------------------------------
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 -73.7849 2 -73.7784 3 -73.7913 4 -73.7709 5 -73.7915
6 -73.7633 7 -73.7817 8 -73.7884 9 -73.7600 10 -73.7781
11 -73.7738 12 -73.7773 13 -73.7651 14 -73.7652 15 -73.7812
16 -73.7735 17 -74.2950 18 -74.2961 19 -74.3040 20 -74.2913
21 -74.2890 22 -74.2960 23 -74.2944 24 -74.2800 25 -74.3006
26 -74.3064 27 -74.2874 28 -74.2761 29 -74.3071 30 -74.2960
31 -74.2695 32 -74.3044 33 -74.3102 34 -74.2735 35 -74.3184
36 -74.2932 37 -74.2763 38 -74.2905 39 -74.2897 40 -74.2841
41 -74.2967 42 -74.3068 43 -74.3089 44 -74.2889 45 -74.2894
46 -74.2948 47 -74.2957 48 -74.2815 49 -73.9529 50 -73.7449
51 -73.9422 52 -73.7575 53 -73.7874 54 -73.8003 55 -73.7880
56 -73.8057 57 -73.7563 58 -73.7783 59 -73.7908 60 -73.7906
61 -73.8133 62 -73.7771 63 -73.8158 64 -73.8048 65 -40.9025
66 -40.5257 67 -39.9607 68 -40.2801 69 -77.4354 70 -76.8055
71 -76.7143 72 -76.7185 73 -94.9639
E-fermi : -0.1338 XC(G=0): -5.1749 alpha+bet : -5.4040
Fermi energy: -0.1338024412
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5102 1.00000
2 -21.9112 1.00000
3 -21.2389 1.00000
4 -21.0819 1.00000
5 -10.6264 1.00000
6 -9.7181 1.00000
7 -9.5844 1.00000
8 -9.0715 1.00000
9 -8.3663 1.00000
10 -7.8876 1.00000
11 -7.8820 1.00000
12 -7.8778 1.00000
13 -7.8757 1.00000
14 -7.8721 1.00000
15 -7.8679 1.00000
16 -7.2852 1.00000
17 -7.2160 1.00000
18 -7.1956 1.00000
19 -6.9514 1.00000
20 -6.9489 1.00000
21 -6.9460 1.00000
22 -6.8137 1.00000
23 -6.8073 1.00000
24 -6.8068 1.00000
25 -6.8038 1.00000
26 -6.8007 1.00000
27 -6.7964 1.00000
28 -6.7889 1.00000
29 -6.7871 1.00000
30 -6.7854 1.00000
31 -6.7499 1.00000
32 -6.7360 1.00000
33 -6.4866 1.00000
34 -6.3459 1.00000
35 -6.3417 1.00000
36 -6.3358 1.00000
37 -6.0601 1.00000
38 -6.0536 1.00000
39 -6.0486 1.00000
40 -6.0458 1.00000
41 -6.0440 1.00000
42 -6.0393 1.00000
43 -6.0389 1.00000
44 -6.0384 1.00000
45 -6.0326 1.00000
46 -6.0291 1.00000
47 -6.0283 1.00000
48 -6.0269 1.00000
49 -6.0231 1.00000
50 -6.0216 1.00000
51 -6.0194 1.00000
52 -5.9498 1.00000
53 -5.9455 1.00000
54 -5.9438 1.00000
55 -5.8858 1.00000
56 -5.8788 1.00000
57 -5.8732 1.00000
58 -5.8674 1.00000
59 -5.8674 1.00000
60 -5.8623 1.00000
61 -5.7141 1.00000
62 -5.7038 1.00000
63 -5.6912 1.00000
64 -5.6876 1.00000
65 -5.6846 1.00000
66 -5.6807 1.00000
67 -5.5666 1.00000
68 -5.5593 1.00000
69 -5.5539 1.00000
70 -5.5504 1.00000
71 -5.5475 1.00000
72 -5.5448 1.00000
73 -5.4194 1.00000
74 -5.2226 1.00000
75 -5.2091 1.00000
76 -5.2085 1.00000
77 -5.2036 1.00000
78 -5.2026 1.00000
79 -5.1970 1.00000
80 -5.1375 1.00000
81 -5.1154 1.00000
82 -5.1121 1.00000
83 -5.0845 1.00000
84 -5.0463 1.00000
85 -5.0438 1.00000
86 -5.0423 1.00000
87 -5.0365 1.00000
88 -5.0132 1.00000
89 -5.0098 1.00000
90 -5.0095 1.00000
91 -5.0028 1.00000
92 -5.0012 1.00000
93 -4.9962 1.00000
94 -4.9914 1.00000
95 -4.7799 1.00000
96 -4.6347 1.00000
97 -4.6012 1.00000
98 -4.5982 1.00000
99 -4.5959 1.00000
100 -4.5833 1.00000
101 -4.5756 1.00000
102 -4.5533 1.00000
103 -4.5467 1.00000
104 -4.5454 1.00000
105 -4.5428 1.00000
106 -4.5380 1.00000
107 -4.5317 1.00000
108 -4.5293 1.00000
109 -4.5275 1.00000
110 -4.5269 1.00000
111 -4.5191 1.00000
112 -4.5115 1.00000
113 -4.4757 1.00000
114 -4.4120 1.00000
115 -4.4033 1.00000
116 -4.4012 1.00000
117 -4.3937 1.00000
118 -4.3933 1.00000
119 -4.3391 1.00000
120 -4.2621 1.00000
121 -4.1291 1.00000
122 -4.1240 1.00000
123 -4.1173 1.00000
124 -4.1135 1.00000
125 -4.1074 1.00000
126 -4.1026 1.00000
127 -4.0981 1.00000
128 -4.0943 1.00000
129 -4.0546 1.00000
130 -4.0342 1.00000
131 -4.0309 1.00000
132 -4.0246 1.00000
133 -4.0089 1.00000
134 -3.9887 1.00000
135 -3.9647 1.00000
136 -3.9570 1.00000
137 -3.9494 1.00000
138 -3.9447 1.00000
139 -3.9419 1.00000
140 -3.8852 1.00000
141 -3.8304 1.00000
142 -3.8217 1.00000
143 -3.8134 1.00000
144 -3.8109 1.00000
145 -3.8081 1.00000
146 -3.7915 1.00000
147 -3.7866 1.00000
148 -3.7849 1.00000
149 -3.7785 1.00000
150 -3.6746 1.00000
151 -3.6732 1.00000
152 -3.5883 1.00000
153 -3.5803 1.00000
154 -3.5797 1.00000
155 -3.5758 1.00000
156 -3.5655 1.00000
157 -3.5576 1.00000
158 -3.4801 1.00000
159 -3.4712 1.00000
160 -3.4665 1.00000
161 -3.3685 1.00000
162 -3.3435 1.00000
163 -3.3317 1.00000
164 -3.3271 1.00000
165 -3.3256 1.00000
166 -3.3221 1.00000
167 -3.3105 1.00000
168 -3.2553 1.00000
169 -3.2464 1.00000
170 -3.2275 1.00000
171 -3.2263 1.00000
172 -3.2185 1.00000
173 -3.2122 1.00000
174 -3.2095 1.00000
175 -3.1992 1.00000
176 -3.1722 1.00000
177 -3.1573 1.00000
178 -3.1497 1.00000
179 -3.1387 1.00000
180 -3.1336 1.00000
181 -3.1309 1.00000
182 -3.1287 1.00000
183 -3.1269 1.00000
184 -3.1252 1.00000
185 -3.1230 1.00000
186 -3.1205 1.00000
187 -3.1185 1.00000
188 -3.1133 1.00000
189 -3.1048 1.00000
190 -3.0999 1.00000
191 -3.0967 1.00000
192 -3.0943 1.00000
193 -3.0867 1.00000
194 -3.0816 1.00000
195 -3.0777 1.00000
196 -3.0001 1.00000
197 -2.9967 1.00000
198 -2.9923 1.00000
199 -2.9857 1.00000
200 -2.9830 1.00000
201 -2.9779 1.00000
202 -2.9523 1.00000
203 -2.9396 1.00000
204 -2.9347 1.00000
205 -2.9157 1.00000
206 -2.9058 1.00000
207 -2.8990 1.00000
208 -2.8644 1.00000
209 -2.8319 1.00000
210 -2.8297 1.00000
211 -2.8215 1.00000
212 -2.8111 1.00000
213 -2.8094 1.00000
214 -2.7983 1.00000
215 -2.7926 1.00000
216 -2.7854 1.00000
217 -2.7053 1.00000
218 -2.6646 1.00000
219 -2.4195 1.00000
220 -2.4170 1.00000
221 -2.4135 1.00000
222 -2.4090 1.00000
223 -2.4027 1.00000
224 -2.4004 1.00000
225 -2.3642 1.00000
226 -2.3620 1.00000
227 -2.3572 1.00000
228 -2.3536 1.00000
229 -2.3525 1.00000
230 -2.3441 1.00000
231 -2.2956 1.00000
232 -2.2901 1.00000
233 -2.2853 1.00000
234 -2.2355 1.00000
235 -2.2248 1.00000
236 -2.2137 1.00000
237 -2.1508 1.00000
238 -2.1490 1.00000
239 -2.1451 1.00000
240 -2.1382 1.00000
241 -2.1355 1.00000
242 -2.1231 1.00000
243 -2.0740 1.00000
244 -2.0714 1.00000
245 -2.0663 1.00000
246 -2.0630 1.00000
247 -2.0261 1.00000
248 -1.9641 1.00000
249 -1.7863 1.00000
250 -1.7758 1.00000
251 -1.7737 1.00000
252 -1.7539 1.00000
253 -1.7505 1.00000
254 -1.7466 1.00000
255 -1.7066 1.00000
256 -1.7050 1.00000
257 -1.7031 1.00000
258 -1.6868 1.00000
259 -1.6846 1.00000
260 -1.6814 1.00000
261 -1.6769 1.00000
262 -1.6704 1.00000
263 -1.6489 1.00000
264 -1.6475 1.00000
265 -1.6429 1.00000
266 -1.6413 1.00000
267 -1.6347 1.00000
268 -1.6285 1.00000
269 -1.4860 1.00000
270 -1.4757 1.00000
271 -1.4746 1.00000
272 -1.4584 1.00000
273 -1.4543 1.00000
274 -1.4495 1.00000
275 -1.4256 1.00000
276 -1.4224 1.00000
277 -1.4060 1.00000
278 -1.3982 1.00000
279 -1.3897 1.00000
280 -1.3718 1.00000
281 -1.3558 1.00000
282 -1.3486 1.00000
283 -1.3453 1.00000
284 -1.3409 1.00000
285 -1.3144 1.00000
286 -1.3095 1.00000
287 -1.2779 1.00000
288 -1.2085 1.00000
289 -1.1998 1.00000
290 -1.1912 1.00000
291 -1.1853 1.00000
292 -1.1837 1.00000
293 -1.1761 1.00000
294 -1.1679 1.00000
295 -1.0831 1.00000
296 -1.0775 1.00000
297 -1.0716 1.00000
298 -0.9019 1.00000
299 -0.8973 1.00000
300 -0.8550 1.00000
301 -0.6913 1.00000
302 -0.6818 1.00000
303 -0.6747 1.00000
304 -0.6637 1.00000
305 -0.6607 1.00000
306 -0.6567 1.00000
307 -0.6056 1.00000
308 -0.6024 1.00000
309 -0.5693 1.00000
310 -0.4825 1.00000
311 -0.4719 1.00000
312 -0.4679 1.00000
313 -0.4620 1.00000
314 -0.4299 1.00000
315 -0.4079 1.00000
316 -0.3538 1.00000
317 -0.3378 1.00000
318 -0.3048 1.00001
319 -0.2703 1.00039
320 -0.2683 1.00047
321 -0.2632 1.00077
322 -0.1596 0.87899
323 -0.1591 0.87326
324 -0.1154 0.21019
325 -0.1080 0.12149
326 -0.1037 0.07928
327 -0.0980 0.03462
328 -0.0933 0.00749
329 -0.0902 -0.00638
330 -0.0886 -0.01197
331 -0.0839 -0.02503
332 -0.0825 -0.02770
333 -0.0805 -0.03067
334 -0.0713 -0.03537
335 -0.0608 -0.02943
336 -0.0240 -0.00403
337 -0.0231 -0.00377
338 -0.0220 -0.00347
339 0.1021 -0.00000
340 0.1169 -0.00000
341 0.1213 -0.00000
342 0.1278 -0.00000
343 0.1483 -0.00000
344 0.1511 -0.00000
345 0.1524 -0.00000
346 0.1608 -0.00000
347 0.1669 -0.00000
348 0.1684 -0.00000
349 0.1687 -0.00000
350 0.1730 -0.00000
351 0.1771 -0.00000
352 0.2276 -0.00000
353 0.2738 -0.00000
354 0.4404 -0.00000
355 0.4480 -0.00000
356 0.4550 -0.00000
357 0.4830 -0.00000
358 0.4833 -0.00000
359 0.4841 -0.00000
360 0.5511 -0.00000
361 0.8081 -0.00000
362 0.8135 -0.00000
363 0.8238 -0.00000
364 0.8660 -0.00000
365 1.9350 0.00000
366 1.9372 0.00000
367 1.9398 0.00000
368 1.9416 0.00000
369 1.9429 0.00000
370 1.9441 0.00000
371 2.1793 0.00000
372 2.1957 0.00000
373 2.2159 0.00000
374 2.2324 0.00000
375 2.2514 0.00000
376 2.2610 0.00000
377 2.2681 0.00000
378 2.2722 0.00000
379 2.4005 0.00000
380 2.4559 0.00000
381 2.4633 0.00000
382 2.4701 0.00000
383 2.4749 0.00000
384 2.4908 0.00000
385 2.5091 0.00000
386 2.6032 0.00000
387 2.6099 0.00000
388 2.6242 0.00000
389 2.9435 0.00000
390 2.9470 0.00000
391 2.9550 0.00000
392 3.5312 0.00000
393 3.5583 0.00000
394 3.5711 0.00000
395 3.5823 0.00000
396 3.6249 0.00000
397 3.6614 0.00000
398 4.2664 0.00000
399 4.3831 0.00000
400 4.4296 0.00000
401 4.5317 0.00000
402 4.5463 0.00000
403 4.6328 0.00000
404 4.7548 0.00000
405 5.0234 0.00000
406 5.2083 0.00000
407 5.3142 0.00000
408 5.3439 0.00000
409 5.3949 0.00000
410 5.4123 0.00000
411 5.4348 0.00000
412 5.4763 0.00000
413 5.5054 0.00000
414 5.5380 0.00000
415 5.7346 0.00000
416 5.8513 0.00000
417 5.9224 0.00000
418 5.9310 0.00000
419 5.9566 0.00000
420 5.9685 0.00000
421 6.0253 0.00000
422 6.0863 0.00000
423 6.1225 0.00000
424 6.3023 0.00000
425 6.3181 0.00000
426 6.4019 0.00000
427 6.4179 0.00000
428 6.4530 0.00000
429 6.5281 0.00000
430 6.5526 0.00000
431 6.6497 0.00000
432 6.7584 0.00000
433 6.8109 0.00000
434 6.8413 0.00000
435 6.8789 0.00000
436 6.9398 0.00000
437 7.0010 0.00000
438 7.0816 0.00000
439 7.1242 0.00000
440 7.1944 0.00000
441 7.2362 0.00000
442 7.2516 0.00000
443 7.2746 0.00000
444 7.3087 0.00000
445 7.3423 0.00000
446 7.4190 0.00000
447 7.4355 0.00000
448 7.4888 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.5101 1.00000
2 -21.9111 1.00000
3 -21.2388 1.00000
4 -21.0818 1.00000
5 -10.6263 1.00000
6 -9.5849 1.00000
7 -9.4740 1.00000
8 -9.0716 1.00000
9 -8.7939 1.00000
10 -8.1850 1.00000
11 -8.1815 1.00000
12 -8.1261 1.00000
13 -7.4912 1.00000
14 -7.2972 1.00000
15 -7.2926 1.00000
16 -7.2330 1.00000
17 -7.1628 1.00000
18 -7.0133 1.00000
19 -6.9705 1.00000
20 -6.9594 1.00000
21 -6.9560 1.00000
22 -6.9542 1.00000
23 -6.7818 1.00000
24 -6.7771 1.00000
25 -6.7504 1.00000
26 -6.7374 1.00000
27 -6.7218 1.00000
28 -6.6213 1.00000
29 -6.6186 1.00000
30 -6.5873 1.00000
31 -6.5570 1.00000
32 -6.5511 1.00000
33 -6.5054 1.00000
34 -6.4568 1.00000
35 -6.4429 1.00000
36 -6.4080 1.00000
37 -6.3385 1.00000
38 -6.3346 1.00000
39 -6.3250 1.00000
40 -6.2288 1.00000
41 -6.2192 1.00000
42 -6.2165 1.00000
43 -6.1899 1.00000
44 -6.1890 1.00000
45 -6.0855 1.00000
46 -6.0800 1.00000
47 -6.0688 1.00000
48 -6.0366 1.00000
49 -5.9861 1.00000
50 -5.9798 1.00000
51 -5.9044 1.00000
52 -5.9031 1.00000
53 -5.8882 1.00000
54 -5.8801 1.00000
55 -5.8664 1.00000
56 -5.8648 1.00000
57 -5.8455 1.00000
58 -5.8400 1.00000
59 -5.8250 1.00000
60 -5.8225 1.00000
61 -5.8166 1.00000
62 -5.8082 1.00000
63 -5.7979 1.00000
64 -5.7947 1.00000
65 -5.7323 1.00000
66 -5.7292 1.00000
67 -5.6555 1.00000
68 -5.6445 1.00000
69 -5.5931 1.00000
70 -5.5823 1.00000
71 -5.5563 1.00000
72 -5.5036 1.00000
73 -5.4781 1.00000
74 -5.4650 1.00000
75 -5.4610 1.00000
76 -5.3914 1.00000
77 -5.3884 1.00000
78 -5.3561 1.00000
79 -5.2767 1.00000
80 -5.2702 1.00000
81 -5.1685 1.00000
82 -5.1563 1.00000
83 -5.1001 1.00000
84 -5.0870 1.00000
85 -5.0586 1.00000
86 -5.0428 1.00000
87 -5.0320 1.00000
88 -4.9575 1.00000
89 -4.9448 1.00000
90 -4.9292 1.00000
91 -4.9159 1.00000
92 -4.8985 1.00000
93 -4.8735 1.00000
94 -4.8614 1.00000
95 -4.8496 1.00000
96 -4.8166 1.00000
97 -4.7781 1.00000
98 -4.7512 1.00000
99 -4.7363 1.00000
100 -4.6939 1.00000
101 -4.6801 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.61910
E6 (eV) : -19.8855
E8 (eV) : -17.7336
% 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 385917.50296385133.42921************ -292.63919 111.26302 157.81038
Hartree396139.74309395505.93701************ -153.92299 98.52080 167.17148
E(xc) -2989.92293 -2990.42853 -3009.89917 -0.53444 0.04212 -0.15124
Local ************************800170.45762 422.87176 -205.02003 -326.06578
n-local 305.66538 306.29700 239.14361 -0.45635 -0.79930 -0.34946
augment 3335.98109 3335.85228 3452.71018 0.86154 -0.50192 -0.14503
Kinetic 9845.27277 9849.42518 10183.67951 23.19975 -4.09911 1.77225
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.59730 -39.53186 -26.58002 0.00926 -0.01128 -0.03648
-------------------------------------------------------------------------------------
Total -68.07378 -68.17699 -3.23925 -0.61066 -0.60570 0.00612
in kB -35.26610 -35.31957 -1.67811 -0.31636 -0.31378 0.00317
external pressure = -24.09 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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0.164E+01 -.758E+00 0.107E+04 -.166E+01 0.738E+00 -.107E+04 0.299E-01 0.282E-01 -.300E+00 -.145E-02 -.600E-03 -.848E-02
0.236E+01 -.356E+01 0.107E+04 -.239E+01 0.351E+01 -.107E+04 0.370E-01 0.575E-01 -.346E+00 -.804E-03 0.274E-03 -.775E-02
-.340E+01 0.267E+01 0.106E+04 0.336E+01 -.265E+01 -.106E+04 0.353E-01 -.171E-01 -.462E+00 0.137E-02 -.799E-03 -.766E-02
0.309E-01 0.125E+01 0.106E+04 -.553E-01 -.123E+01 -.106E+04 0.274E-01 -.117E-01 -.387E+00 -.664E-03 -.624E-03 -.718E-02
-.953E+00 0.495E+01 0.106E+04 0.879E+00 -.496E+01 -.106E+04 0.799E-01 0.169E-01 -.336E+00 -.135E-02 -.152E-02 -.794E-02
-.302E+00 -.184E+01 0.106E+04 0.312E+00 0.186E+01 -.106E+04 -.116E-01 -.292E-01 -.340E+00 0.117E-02 0.628E-03 -.691E-02
0.722E+01 0.159E+02 -.758E+03 -.730E+01 -.158E+02 0.758E+03 0.914E-01 -.829E-01 0.607E-01 -.287E-02 -.267E-02 -.741E-02
0.127E+02 -.992E+01 -.758E+03 -.127E+02 0.987E+01 0.758E+03 -.102E-03 0.697E-01 0.257E+00 -.241E-02 -.783E-03 -.757E-02
0.151E+02 0.102E+02 -.804E+03 -.148E+02 -.101E+02 0.804E+03 -.281E+00 -.149E+00 -.606E-01 -.696E-03 -.187E-02 -.701E-02
0.513E+01 -.529E+01 -.776E+03 -.515E+01 0.527E+01 0.776E+03 0.185E-01 0.147E-01 0.395E+00 -.342E-03 0.410E-04 -.696E-02
-.987E+00 0.152E+02 -.774E+03 0.102E+01 -.152E+02 0.774E+03 -.232E-01 -.175E-01 0.404E+00 -.244E-02 -.202E-02 -.725E-02
-.162E+01 -.236E+01 -.783E+03 0.165E+01 0.237E+01 0.782E+03 -.279E-01 -.288E-02 0.437E+00 -.811E-03 0.103E-02 -.687E-02
0.353E+01 0.998E+01 -.783E+03 -.356E+01 -.100E+02 0.782E+03 0.269E-01 0.554E-01 0.395E+00 -.108E-02 -.882E-03 -.700E-02
0.612E+01 -.645E+01 -.770E+03 -.607E+01 0.647E+01 0.770E+03 -.413E-01 -.138E-01 0.492E+00 -.199E-02 -.142E-03 -.739E-02
-.127E+02 -.867E+01 -.766E+03 0.127E+02 0.863E+01 0.765E+03 0.114E-01 0.527E-01 0.357E+00 0.250E-02 0.213E-02 -.688E-02
-.141E+02 0.119E+02 -.741E+03 0.141E+02 -.119E+02 0.740E+03 0.279E-02 0.101E+00 0.395E+00 0.801E-03 -.120E-02 -.741E-02
-.557E+01 -.135E+02 -.727E+03 0.559E+01 0.135E+02 0.726E+03 -.304E-01 -.421E-01 0.305E+00 0.276E-03 0.136E-02 -.755E-02
-.535E+01 0.472E+01 -.774E+03 0.539E+01 -.479E+01 0.774E+03 -.500E-01 0.842E-01 0.480E+00 0.271E-02 -.405E-03 -.701E-02
-.637E+01 -.109E+02 -.771E+03 0.634E+01 0.110E+02 0.771E+03 0.281E-01 -.264E-01 0.453E+00 0.205E-02 0.316E-02 -.701E-02
0.804E+00 0.889E+00 -.784E+03 -.821E+00 -.848E+00 0.783E+03 0.759E-02 -.396E-01 0.410E+00 0.231E-02 0.605E-03 -.707E-02
0.168E+01 -.154E+02 -.753E+03 -.174E+01 0.155E+02 0.753E+03 0.691E-01 -.797E-01 0.557E+00 0.766E-03 0.201E-02 -.758E-02
-.320E+01 0.526E+01 -.780E+03 0.322E+01 -.526E+01 0.780E+03 -.193E-01 0.514E-02 0.373E+00 0.122E-02 -.409E-03 -.741E-02
-.174E+02 0.323E+02 -.237E+04 0.174E+02 -.326E+02 0.237E+04 -.112E-01 0.368E+00 0.264E+01 -.649E-03 -.937E-03 -.148E-02
0.141E+02 0.731E+02 -.258E+04 -.141E+02 -.734E+02 0.258E+04 -.114E-01 0.385E+00 0.978E+00 -.217E-02 -.193E-02 -.290E-02
0.643E+02 0.446E+02 -.248E+04 -.649E+02 -.450E+02 0.248E+04 0.595E+00 0.414E+00 0.238E+01 -.200E-02 -.181E-02 -.235E-02
-.268E+02 0.620E+02 -.259E+04 0.269E+02 -.621E+02 0.259E+04 -.565E-01 0.151E+00 0.588E+00 -.247E-03 -.125E-02 -.189E-02
0.126E+02 -.852E+02 -.249E+04 -.125E+02 0.858E+02 0.249E+04 -.871E-01 -.564E+00 0.839E+00 -.462E-03 0.899E-03 -.164E-02
0.575E+01 -.218E+02 -.262E+04 -.578E+01 0.219E+02 0.262E+04 0.219E-01 -.327E-01 0.850E+00 -.111E-03 0.468E-03 -.219E-02
0.455E+02 -.461E+02 -.257E+04 -.457E+02 0.464E+02 0.257E+04 0.177E+00 -.274E+00 0.755E+00 -.186E-02 -.298E-03 -.252E-02
0.343E+01 0.865E+01 -.263E+04 -.344E+01 -.870E+01 0.263E+04 0.128E-01 0.621E-01 0.927E+00 -.191E-02 -.517E-03 -.294E-02
0.252E+02 0.354E+02 -.263E+04 -.253E+02 -.356E+02 0.263E+04 0.665E-01 0.213E+00 0.104E+01 0.288E-03 -.713E-03 -.362E-02
0.260E+02 0.102E+02 -.261E+04 -.262E+02 -.102E+02 0.261E+04 0.227E+00 0.358E-01 0.104E+01 0.532E-03 -.537E-03 -.301E-02
-.124E+02 0.199E+02 -.263E+04 0.124E+02 -.199E+02 0.263E+04 -.557E-02 0.244E-01 0.899E+00 0.215E-02 0.167E-05 -.271E-02
-.630E+02 0.142E+02 -.255E+04 0.633E+02 -.142E+02 0.255E+04 -.279E+00 0.189E-01 0.619E+00 0.216E-02 0.362E-03 -.188E-02
-.726E+01 -.508E+01 -.263E+04 0.727E+01 0.509E+01 0.263E+04 -.165E-01 -.387E-02 0.923E+00 0.159E-03 0.100E-02 -.367E-02
-.434E+02 -.690E+02 -.254E+04 0.436E+02 0.691E+02 0.254E+04 -.181E+00 -.973E-01 0.270E+00 0.186E-02 0.231E-02 -.202E-02
-.181E+01 -.364E+02 -.262E+04 0.187E+01 0.364E+02 0.262E+04 -.601E-01 -.143E-01 0.893E+00 0.187E-02 0.197E-02 -.283E-02
-.169E+02 -.259E+02 -.262E+04 0.169E+02 0.259E+02 0.262E+04 0.123E-01 0.149E-01 0.923E+00 0.498E-03 0.112E-02 -.294E-02
-.619E+02 0.766E+02 -.290E+03 0.674E+02 -.831E+02 0.289E+03 -.537E+01 0.627E+01 0.835E+00 0.470E-04 -.954E-04 0.265E-03
-.493E+02 -.762E+02 -.282E+03 0.528E+02 0.821E+02 0.281E+03 -.375E+01 -.639E+01 0.151E+01 0.677E-04 0.847E-04 0.235E-03
-.463E+02 0.106E+02 -.307E+03 0.543E+02 -.116E+02 0.308E+03 -.788E+01 0.948E+00 -.375E+00 -.799E-04 -.614E-04 0.249E-03
0.314E+02 -.895E+02 -.311E+03 -.330E+02 0.974E+02 0.311E+03 0.153E+01 -.798E+01 0.393E-01 -.123E-03 0.330E-04 0.269E-03
0.119E+00 0.336E+02 -.176E+04 -.390E+02 -.348E+02 0.177E+04 0.390E+02 0.169E+01 -.114E+02 -.188E-04 -.114E-03 0.157E-02
0.151E+03 0.403E+02 -.187E+04 -.181E+03 -.731E+02 0.188E+04 0.296E+02 0.327E+02 -.591E+01 -.705E-03 -.348E-03 0.142E-02
-.306E+03 0.348E+02 -.145E+04 0.355E+03 -.357E+02 0.144E+04 -.487E+02 0.930E+00 0.964E+01 0.541E-03 -.131E-03 0.271E-02
0.152E+03 -.244E+03 -.146E+04 -.179E+03 0.286E+03 0.146E+04 0.267E+02 -.421E+02 0.120E+01 -.169E-03 0.412E-03 0.270E-02
0.843E+02 0.208E+03 -.152E+04 -.877E+02 -.214E+03 0.152E+04 0.353E+01 0.643E+01 -.238E+01 0.621E-04 -.265E-03 0.264E-02
-----------------------------------------------------------------------------------------------
-.350E+02 0.690E+01 0.734E+01 0.270E-12 -.142E-12 0.000E+00 0.350E+02 -.690E+01 -.706E+01 -.331E-03 -.442E-03 -.286E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.04301 6.38424 29.04922 0.003681 -0.000487 0.008961
9.65872 8.78228 29.04503 0.002260 -0.001301 0.014874
8.27493 6.38521 29.04954 -0.003016 -0.003700 -0.005162
6.88711 8.78521 29.04123 -0.000737 0.000304 0.006192
12.43104 3.98210 0.00636 0.001307 -0.000397 0.012906
11.04481 1.58420 29.04894 0.002976 -0.001734 0.005101
9.66005 3.98195 29.04501 0.000082 -0.002581 0.008440
2.73088 1.58490 0.00856 -0.001463 -0.002753 0.013075
15.20046 8.78594 29.04167 0.000641 -0.002734 0.005748
13.81387 6.38304 29.05167 0.003371 0.000901 0.007222
12.43001 8.78317 29.04436 0.000471 -0.001343 0.010239
5.50049 6.38473 29.04800 -0.001502 -0.003356 -0.003029
8.27447 1.58061 29.04740 -0.002558 -0.001562 0.005956
6.88687 3.98120 29.04665 -0.000058 -0.001014 0.004594
5.49933 1.58088 0.00430 0.006091 -0.000954 0.011797
4.11288 3.98123 0.00566 0.003338 -0.000391 0.016475
12.43036 7.17909 2.29288 0.005410 0.004427 0.005167
11.04766 4.78101 2.29466 0.004758 0.002915 -0.000005
9.66125 7.18060 2.29825 -0.000006 0.002804 -0.011305
13.82152 4.77786 2.31182 0.002724 0.009573 -0.003055
11.04428 9.58040 2.29408 0.003253 0.003294 0.006192
4.11904 2.38597 2.32014 0.002036 0.000002 -0.008822
8.27800 9.58359 2.29079 -0.000971 0.006412 0.004963
12.44578 2.38713 2.31132 -0.000743 0.004001 0.003695
8.27542 4.77892 2.28505 -0.001093 0.005849 -0.006012
6.88945 7.18343 2.28516 -0.000495 0.003552 -0.009639
5.50130 4.77936 2.29388 0.001336 0.007100 -0.000636
15.20147 7.17879 2.28589 0.005838 0.003943 -0.000841
9.66379 2.38151 2.29378 0.000344 0.002117 -0.006755
13.81659 9.58434 2.29192 0.002268 0.000462 -0.003171
6.88221 2.38176 2.29358 0.004218 0.007102 0.000540
16.59231 9.58936 2.28484 -0.000437 -0.002900 0.002702
5.49304 3.18409 4.57101 0.007138 0.004720 -0.011618
4.11874 5.58013 4.56220 -0.002853 0.011527 -0.002174
2.74875 3.18847 4.60881 -0.000184 0.002597 -0.006542
12.42903 5.57729 4.55938 0.004777 0.003757 0.003879
6.88795 0.78130 4.55589 0.007326 0.003698 -0.009716
11.04880 7.97877 4.55447 0.000517 0.008256 -0.003507
4.11474 0.77400 4.56344 0.003315 0.013078 0.003489
13.82125 7.98548 4.54326 0.001276 0.007559 -0.001505
9.66248 5.57192 4.55496 0.003634 0.015663 -0.021263
8.27892 3.17021 4.53751 -0.003526 0.017620 -0.005803
6.89616 5.58821 4.53228 -0.003911 -0.002040 -0.005079
11.05630 3.17366 4.55489 -0.004263 0.008807 -0.007674
8.27294 7.98537 4.54795 0.005452 0.004905 -0.015370
1.35099 0.78615 4.55697 -0.006937 0.002273 -0.006300
5.50099 7.99565 4.52972 0.006664 -0.005854 0.000218
9.66507 0.78211 4.55510 -0.001819 0.006863 -0.009493
6.88989 3.97547 6.78007 -0.019071 0.019340 0.022892
5.49911 1.55847 6.85817 0.007715 0.017924 -0.014199
4.08697 3.99411 6.92608 0.010155 -0.005984 -0.041206
8.27767 1.56701 6.86327 -0.005537 0.028629 -0.030127
5.51291 6.41282 6.80878 0.000710 -0.003363 0.003368
15.20493 8.78494 6.85418 -0.002630 0.007796 -0.025889
13.80166 6.40156 6.84099 0.004694 0.001838 -0.006506
12.43053 8.77709 6.85725 0.005695 0.020166 -0.018243
2.72709 1.56445 6.87657 -0.013552 -0.004109 -0.013609
12.41308 3.97882 6.87259 -0.014453 0.012900 -0.012253
11.04737 1.57418 6.86308 -0.011719 0.012993 -0.016246
9.67239 3.97437 6.85081 -0.016914 0.017383 -0.027607
9.66126 8.77479 6.86108 -0.002180 0.005160 -0.021290
8.29051 6.38895 6.85118 -0.016694 -0.005124 -0.020833
6.89324 8.78190 6.85157 -0.004931 0.002715 -0.027373
11.04464 6.37824 6.86248 -0.012627 0.014273 -0.021928
7.77505 3.52689 9.21990 0.183307 -0.199262 -0.098154
7.64449 5.08487 9.11895 -0.268317 -0.469870 0.073196
5.31759 4.39655 9.30722 0.081666 -0.061735 0.088231
4.17768 5.45389 9.25505 -0.074524 -0.078862 -0.032479
7.12791 4.25170 9.32102 0.140480 0.526702 0.096524
4.33467 4.48487 9.26314 -0.076680 -0.107147 -0.108280
8.76115 4.28028 11.72496 -0.053400 0.000716 0.160339
6.60254 5.51133 11.97091 0.039184 -0.013809 0.121465
7.33919 4.26394 12.01787 0.059695 0.119750 -0.027742
-----------------------------------------------------------------------------------
total drift: 0.000034 0.000272 -0.002736
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4395140464 eV
energy without entropy= -455.4407153261 energy(sigma->0) = -455.43991447
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.201 7.791
4 0.375 0.213 7.204 7.791
5 0.375 0.214 7.201 7.791
6 0.376 0.213 7.204 7.792
7 0.375 0.213 7.202 7.791
8 0.376 0.214 7.201 7.791
9 0.374 0.213 7.204 7.791
10 0.375 0.214 7.202 7.791
11 0.374 0.213 7.203 7.790
12 0.374 0.213 7.203 7.790
13 0.375 0.213 7.204 7.791
14 0.375 0.213 7.203 7.791
15 0.375 0.214 7.202 7.790
16 0.376 0.213 7.202 7.791
17 0.365 0.272 7.197 7.834
18 0.365 0.273 7.197 7.835
19 0.365 0.273 7.196 7.834
20 0.365 0.272 7.197 7.834
21 0.365 0.272 7.197 7.834
22 0.366 0.273 7.197 7.835
23 0.365 0.272 7.197 7.835
24 0.365 0.272 7.199 7.835
25 0.365 0.273 7.197 7.836
26 0.366 0.274 7.196 7.836
27 0.365 0.273 7.198 7.836
28 0.364 0.272 7.199 7.836
29 0.365 0.273 7.195 7.834
30 0.365 0.272 7.196 7.832
31 0.364 0.272 7.200 7.836
32 0.365 0.272 7.195 7.833
33 0.366 0.275 7.194 7.835
34 0.365 0.272 7.199 7.836
35 0.365 0.274 7.191 7.830
36 0.365 0.272 7.198 7.835
37 0.364 0.271 7.199 7.834
38 0.365 0.271 7.198 7.834
39 0.365 0.272 7.198 7.835
40 0.365 0.272 7.199 7.836
41 0.365 0.272 7.198 7.834
42 0.366 0.274 7.196 7.837
43 0.367 0.275 7.197 7.839
44 0.365 0.273 7.199 7.837
45 0.365 0.272 7.199 7.836
46 0.365 0.273 7.197 7.835
47 0.366 0.273 7.199 7.838
48 0.365 0.272 7.199 7.836
49 0.368 0.228 7.208 7.803
50 0.374 0.212 7.211 7.796
51 0.352 0.222 7.187 7.761
52 0.375 0.214 7.208 7.797
53 0.377 0.217 7.216 7.810
54 0.376 0.216 7.201 7.792
55 0.378 0.217 7.209 7.803
56 0.376 0.216 7.200 7.793
57 0.374 0.212 7.207 7.793
58 0.375 0.214 7.205 7.794
59 0.376 0.215 7.201 7.792
60 0.377 0.217 7.207 7.801
61 0.377 0.217 7.199 7.792
62 0.379 0.218 7.209 7.806
63 0.377 0.217 7.199 7.792
64 0.377 0.216 7.200 7.793
65 1.163 0.637 0.355 2.155
66 1.130 0.605 0.333 2.068
67 1.154 0.675 0.346 2.175
68 1.166 0.624 0.348 2.137
69 0.147 0.640 0.000 0.788
70 0.148 0.637 0.000 0.785
71 0.155 0.623 0.000 0.778
72 0.155 0.623 0.000 0.778
73 0.521 0.696 0.111 1.328
--------------------------------------------------
tot 29.41 21.36 462.31 513.09
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): 6291.124
User time (sec): 5202.471
System time (sec): 1088.653
Elapsed time (sec): 6304.427
Maximum memory used (kb): 220068.
Average memory used (kb): N/A
Minor page faults: 300793
Major page faults: 0
Voluntary context switches: 3788