iterations/neb0_image01_iter62_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 2024.09.23 16:26:36
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 0.663 0.665 1.000- 3 2.77 2 2.77 11 2.77 10 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- 6 2.77 2 2.77 8 2.77 3 2.77 12 2.77 9 2.77 32 2.80 26 2.80
23 2.81
5 0.914 0.415 0.000- 16 2.77 6 2.77 8 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 8 2.77 9 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 2.81
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 0.913 0.915 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 28 2.80 30 2.80
32 2.80
10 0.913 0.665 0.000- 11 2.77 5 2.77 1 2.77 12 2.77 16 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 13 2.77 15 2.77 30 2.80 21 2.80
17 2.81
12 0.163 0.665 1.000- 10 2.77 9 2.77 4 2.77 3 2.77 16 2.77 14 2.78 28 2.79 26 2.79
27 2.80
13 0.664 0.164 1.000- 9 2.77 11 2.77 6 2.77 14 2.77 7 2.77 15 2.77 30 2.80 29 2.80
31 2.80
14 0.414 0.414 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.78 3 2.78 25 2.79 27 2.80
31 2.80
15 0.414 0.165 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.79
22 2.81
16 0.163 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 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 2.77 30 2.78
36 2.78 10 2.79 1 2.80 11 2.81
18 0.747 0.498 0.079- 41 2.77 17 2.77 29 2.77 36 2.77 19 2.77 24 2.77 25 2.77 20 2.77
44 2.77 5 2.79 1 2.80 7 2.81
19 0.497 0.748 0.079- 45 2.76 38 2.77 17 2.77 21 2.77 41 2.77 18 2.77 26 2.77 25 2.77
23 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 2.77
35 2.80 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 30 2.77 37 2.77 31 2.77 17 2.77 22 2.78
39 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 0.247 0.998 0.079- 45 2.76 21 2.77 24 2.77 32 2.77 26 2.77 19 2.77 22 2.77 46 2.78
39 2.78 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 0.497 0.498 0.079- 43 2.76 42 2.77 29 2.77 31 2.77 19 2.77 27 2.77 18 2.77 26 2.78
41 2.78 7 2.79 14 2.79 3 2.80
26 0.247 0.748 0.079- 43 2.76 47 2.76 19 2.77 45 2.77 23 2.77 28 2.77 32 2.78 27 2.78
25 2.78 3 2.79 12 2.79 4 2.80
27 0.247 0.498 0.079- 43 2.76 22 2.76 31 2.77 20 2.77 28 2.77 25 2.77 26 2.78 34 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 0.747 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 7 2.80 13 2.80
30 0.747 0.998 0.079- 40 2.76 21 2.77 37 2.77 29 2.77 31 2.77 48 2.78 17 2.78 28 2.78
32 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 25 2.77 21 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 26 2.78 48 2.78 30 2.78 24 2.78 46 2.78
28 2.78 6 2.79 4 2.80 9 2.80
33 0.329 0.332 0.157- 49 2.73 35 2.75 22 2.76 34 2.76 39 2.78 37 2.78 27 2.78 43 2.78
42 2.79 31 2.79 50 2.80 51 2.86
34 0.081 0.581 0.157- 35 2.76 20 2.76 33 2.76 53 2.77 40 2.77 36 2.78 27 2.78 43 2.78
28 2.78 47 2.78 55 2.80 51 2.84
35 0.082 0.332 0.159- 33 2.75 34 2.76 36 2.77 39 2.77 46 2.78 44 2.78 22 2.79 51 2.79
57 2.79 58 2.79 20 2.80 24 2.80
36 0.830 0.581 0.157- 20 2.76 41 2.77 44 2.77 38 2.77 18 2.77 35 2.77 34 2.78 17 2.78
40 2.78 55 2.79 64 2.80 58 2.81
37 0.580 0.081 0.157- 42 2.77 40 2.77 31 2.77 21 2.77 30 2.77 39 2.77 38 2.77 48 2.78
33 2.78 50 2.80 52 2.80 56 2.80
38 0.581 0.831 0.157- 19 2.77 17 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 64 2.81 61 2.81
39 0.331 0.081 0.157- 22 2.76 45 2.76 46 2.76 38 2.77 37 2.77 35 2.77 33 2.78 23 2.78
21 2.78 50 2.79 61 2.80 57 2.81
40 0.831 0.832 0.156- 30 2.76 17 2.77 47 2.77 28 2.77 37 2.77 48 2.77 38 2.77 34 2.77
36 2.78 55 2.79 54 2.81 56 2.81
41 0.581 0.580 0.157- 18 2.77 36 2.77 43 2.77 19 2.77 42 2.77 44 2.77 38 2.78 25 2.78
45 2.79 62 2.79 60 2.79 64 2.81
42 0.581 0.330 0.156- 29 2.75 31 2.76 48 2.76 49 2.76 37 2.77 25 2.77 41 2.77 44 2.78
43 2.78 33 2.79 60 2.81 52 2.82
43 0.331 0.582 0.156- 26 2.76 27 2.76 25 2.76 45 2.77 49 2.77 41 2.77 34 2.78 47 2.78
33 2.78 42 2.78 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 2.79 58 2.80 59 2.81
45 0.330 0.832 0.157- 39 2.76 19 2.76 23 2.76 43 2.77 46 2.77 47 2.77 26 2.77 38 2.78
41 2.79 62 2.80 63 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 2.78 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 0.082 0.157- 47 2.76 42 2.76 44 2.77 29 2.77 40 2.77 46 2.77 30 2.78 32 2.78
37 2.78 54 2.80 59 2.80 52 2.80
49 0.414 0.414 0.233- 65 2.61 66 2.69 33 2.73 42 2.76 43 2.77 52 2.78 60 2.79 50 2.79
62 2.79 53 2.79 51 2.80
50 0.414 0.163 0.236- 61 2.76 56 2.76 57 2.77 52 2.78 49 2.79 39 2.79 37 2.80 33 2.80
51 2.82
51 0.160 0.416 0.238- 67 2.72 68 2.75 58 2.76 55 2.77 57 2.78 35 2.79 49 2.80 53 2.81
50 2.82 34 2.84 33 2.86
52 0.665 0.164 0.236- 54 2.76 56 2.77 59 2.77 50 2.78 60 2.78 49 2.78 37 2.80 48 2.80
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 49 2.79 55 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 0.911 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 2.80
40 2.81
57 0.164 0.163 0.237- 63 2.75 59 2.77 61 2.77 50 2.77 51 2.78 35 2.79 58 2.79 46 2.81
39 2.81
58 0.912 0.415 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 57 2.77 60 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 52 2.78 62 2.78 49 2.79 41 2.79 44 2.79
42 2.81
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 0.666 0.236- 66 2.69 61 2.75 64 2.75 63 2.77 53 2.78 60 2.78 49 2.79 41 2.79
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 38 2.81
41 2.81
65 0.522 0.368 0.316- 69 0.99 66 1.55 49 2.61
66 0.427 0.528 0.313- 69 0.98 65 1.55 67 2.45 49 2.69 62 2.69
67 0.251 0.458 0.320- 70 0.99 68 1.56 66 2.45 51 2.72
68 0.093 0.570 0.318- 70 0.98 67 1.56 51 2.75
69 0.425 0.443 0.321- 66 0.98 65 0.99
70 0.157 0.469 0.319- 68 0.98 67 0.99
71 0.569 0.445 0.404-
72 0.310 0.573 0.412-
73 0.442 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)
0.663441310 0.664807450 0.999920410
0.413708740 0.914550680 0.999784040
0.413694480 0.664880620 0.999871700
0.163509020 0.914908720 0.999615030
0.913701530 0.414636800 0.000301430
0.913578530 0.164885830 0.999898880
0.663804920 0.414577990 0.999766270
0.163632590 0.164932920 0.000396700
0.913314470 0.914923290 0.999611980
0.913414750 0.664681590 0.000003310
0.663593700 0.914638360 0.999745170
0.163430080 0.664831340 0.999809260
0.663834120 0.164467940 0.999842410
0.413687570 0.414487840 0.999788720
0.413577370 0.164520750 0.000221110
0.163495800 0.414511130 0.000305290
0.747205010 0.747624580 0.078965460
0.747398960 0.497846700 0.079030260
0.497334980 0.747749210 0.079097060
0.997664220 0.497600940 0.079637410
0.497138460 0.997695060 0.079022410
0.247167160 0.248389070 0.079944070
0.247397140 0.998102390 0.078900100
0.998133690 0.248586380 0.079649190
0.497361990 0.497632220 0.078625000
0.247117690 0.748098410 0.078599980
0.247170960 0.497735810 0.078968770
0.997149950 0.747601540 0.078672870
0.747480380 0.247949760 0.078962870
0.746948830 0.998096520 0.078910300
0.496540160 0.248029520 0.078984800
0.997049050 0.998641290 0.078660030
0.329498710 0.331622540 0.157399100
0.080599240 0.581274460 0.157092800
0.081684110 0.332031790 0.158764890
0.830484260 0.580827560 0.157053170
0.580397660 0.081335420 0.156876570
0.580864360 0.830974770 0.156845150
0.330593060 0.080706990 0.157213750
0.830556420 0.831729060 0.156437390
0.581196730 0.580361610 0.156757970
0.581368770 0.330259700 0.156200360
0.330774700 0.582005210 0.155958060
0.831815640 0.330503230 0.156848340
0.330158210 0.831732900 0.156522340
0.080686880 0.081910110 0.156942400
0.079692020 0.832715810 0.155931120
0.830801950 0.081500010 0.156823530
0.413592290 0.414359670 0.233425950
0.414492310 0.162534930 0.236109220
0.160152450 0.415929250 0.238306220
0.664526500 0.163502380 0.236170080
0.163009830 0.667910460 0.234306860
0.913647100 0.915086230 0.235859630
0.911234300 0.666836140 0.235496270
0.663798010 0.914370310 0.236029810
0.164135080 0.162940500 0.236820190
0.911914160 0.414555590 0.236662290
0.914092310 0.164067920 0.236262750
0.665061000 0.414068580 0.235679310
0.414178320 0.914016660 0.236172560
0.414708510 0.665540200 0.235601520
0.164124490 0.914743150 0.235767910
0.663649610 0.664459420 0.236210270
0.521733080 0.367827770 0.315802420
0.427133540 0.528430950 0.313394290
0.250730130 0.458368870 0.320453480
0.092607940 0.569708850 0.318149210
0.424542140 0.442971810 0.320501240
0.156984840 0.468587130 0.318864160
0.569167070 0.444622460 0.404472830
0.310351840 0.573048350 0.412130370
0.441746960 0.443717950 0.413953270
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)
0.66344131 0.66480745 0.99992041
0.41370874 0.91455068 0.99978404
0.41369448 0.66488062 0.99987170
0.16350902 0.91490872 0.99961503
0.91370153 0.41463680 0.00030143
0.91357853 0.16488583 0.99989888
0.66380492 0.41457799 0.99976627
0.16363259 0.16493292 0.00039670
0.91331447 0.91492329 0.99961198
0.91341475 0.66468159 0.00000331
0.66359370 0.91463836 0.99974517
0.16343008 0.66483134 0.99980926
0.66383412 0.16446794 0.99984241
0.41368757 0.41448784 0.99978872
0.41357737 0.16452075 0.00022111
0.16349580 0.41451113 0.00030529
0.74720501 0.74762458 0.07896546
0.74739896 0.49784670 0.07903026
0.49733498 0.74774921 0.07909706
0.99766422 0.49760094 0.07963741
0.49713846 0.99769506 0.07902241
0.24716716 0.24838907 0.07994407
0.24739714 0.99810239 0.07890010
0.99813369 0.24858638 0.07964919
0.49736199 0.49763222 0.07862500
0.24711769 0.74809841 0.07859998
0.24717096 0.49773581 0.07896877
0.99714995 0.74760154 0.07867287
0.74748038 0.24794976 0.07896287
0.74694883 0.99809652 0.07891030
0.49654016 0.24802952 0.07898480
0.99704905 0.99864129 0.07866003
0.32949871 0.33162254 0.15739910
0.08059924 0.58127446 0.15709280
0.08168411 0.33203179 0.15876489
0.83048426 0.58082756 0.15705317
0.58039766 0.08133542 0.15687657
0.58086436 0.83097477 0.15684515
0.33059306 0.08070699 0.15721375
0.83055642 0.83172906 0.15643739
0.58119673 0.58036161 0.15675797
0.58136877 0.33025970 0.15620036
0.33077470 0.58200521 0.15595806
0.83181564 0.33050323 0.15684834
0.33015821 0.83173290 0.15652234
0.08068688 0.08191011 0.15694240
0.07969202 0.83271581 0.15593112
0.83080195 0.08150001 0.15682353
0.41359229 0.41435967 0.23342595
0.41449231 0.16253493 0.23610922
0.16015245 0.41592925 0.23830622
0.66452650 0.16350238 0.23617008
0.16300983 0.66791046 0.23430686
0.91364710 0.91508623 0.23585963
0.91123430 0.66683614 0.23549627
0.66379801 0.91437031 0.23602981
0.16413508 0.16294050 0.23682019
0.91191416 0.41455559 0.23666229
0.91409231 0.16406792 0.23626275
0.66506100 0.41406858 0.23567931
0.41417832 0.91401666 0.23617256
0.41470851 0.66554020 0.23560152
0.16412449 0.91474315 0.23576791
0.66364961 0.66445942 0.23621027
0.52173308 0.36782777 0.31580242
0.42713354 0.52843095 0.31339429
0.25073013 0.45836887 0.32045348
0.09260794 0.56970885 0.31814921
0.42454214 0.44297181 0.32050124
0.15698484 0.46858713 0.31886416
0.56916707 0.44462246 0.40447283
0.31035184 0.57304835 0.41213037
0.44174696 0.44371795 0.41395327
position of ions in cartesian coordinates (Angst):
11.04083388 6.38317320 29.05009845
9.65651297 8.78109201 29.04613657
8.27232145 6.38387574 29.04868331
6.88455856 8.78452974 29.04122642
12.42863541 3.98115049 0.00875727
11.04278978 1.58315736 29.04947295
9.65773076 3.98058583 29.04562031
2.72847545 1.58360950 0.01152509
15.19765711 8.78466964 29.04113781
13.81156662 6.38196475 0.00009616
12.42744850 8.78193387 29.04500730
5.49739199 6.38340258 29.04686927
8.27158202 1.57914498 29.04783236
6.88420506 3.97972025 29.04627254
5.49730330 1.57965204 0.00642378
4.11048313 3.97994387 0.00886941
12.42860621 7.17834492 2.29413698
11.04612540 4.78009341 2.29601957
9.65901314 7.17954156 2.29796027
13.81942886 4.77773374 2.31365874
11.04239659 9.57940583 2.29579151
4.11724981 2.38491680 2.32256796
8.27579766 9.58331683 2.29223811
12.44423414 2.38681128 2.31400098
8.27280165 4.77803407 2.28424579
6.88681493 7.18289441 2.28351890
5.49953305 4.77902870 2.29423314
15.19959295 7.17812370 2.28563653
9.66173698 2.38069875 2.29406173
13.81424457 9.58326047 2.29253445
6.88003009 2.38146456 2.29469885
16.59010051 9.58849110 2.28526350
5.49145200 3.18408602 4.57282330
4.11586142 5.58112812 4.56392455
2.74622506 3.18801545 4.61250279
12.42728401 5.57683719 4.56277320
6.88568942 0.78094503 4.55764255
11.04645170 7.97863483 4.55672972
4.11264722 0.77491113 4.56743844
13.81894388 7.98587718 4.54488331
9.66087521 5.57236336 4.55419693
8.27635524 3.17100066 4.53799701
6.89358251 5.58814444 4.53095762
11.05438455 3.17333893 4.55682240
8.27110043 7.98591405 4.54735131
1.34863192 0.78646294 4.55955507
5.49965563 7.99535149 4.53017494
9.66280905 0.78252535 4.55610161
6.88243820 3.97848962 6.78158657
5.49643885 1.56058511 6.85954204
4.08127702 3.99356000 6.92337018
8.27390583 1.56987412 6.86131017
5.50980166 6.41296686 6.80717913
15.20224819 8.78623411 6.85229085
13.79933583 6.40265174 6.84173436
12.42822774 8.77936018 6.85723498
2.72300163 1.56447921 6.88019743
12.40836883 3.98037075 6.87561005
11.04395196 1.57530417 6.86400245
9.66883291 3.97569471 6.84705211
9.65875885 8.77596460 6.86138222
8.28722025 6.39020872 6.84479213
6.89046439 8.78294002 6.84962616
11.04121399 6.37983157 6.86247778
7.82343704 3.53171187 9.17482162
7.66491708 5.07374921 9.10485963
5.32076456 4.40104557 9.30994612
4.18488729 5.47008049 9.24300152
7.16244805 4.25321014 9.31133366
4.33806435 4.49915657 9.26377254
8.77504043 4.26905891 11.75091079
6.61750441 5.50214482 11.97338078
7.35733235 4.26037423 12.02634042
--------------------------------------------------------------------------------------------------------
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 4676 (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) : 0.4216162E+04 (-0.2538051E+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 -0.000152 electrons x Angstroem
Tr[quadrupol] -14406.345479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010407 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64181843
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400716.70605753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.21646672
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00172389
eigenvalues EBANDS = 2462.51885544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4216.16237581 eV
energy without entropy = 4216.16409970 energy(sigma->0) = 4216.16295044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.4322520E+04 (-0.3928496E+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 -0.000152 electrons x Angstroem
Tr[quadrupol] -14406.345479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010407 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64181843
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400716.70605753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.21646672
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00248680
eigenvalues EBANDS = -1860.00494656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.35721550 eV
energy without entropy = -106.35970230 energy(sigma->0) = -106.35804443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10176
total energy-change (2. order) :-0.3210758E+03 (-0.3000641E+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 -0.000152 electrons x Angstroem
Tr[quadrupol] -14406.345479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010407 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64181843
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400716.70605753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.21646672
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00963880
eigenvalues EBANDS = -2181.08787826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.43299521 eV
energy without entropy = -427.44263401 energy(sigma->0) = -427.43620814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.8470361E+01 (-0.8372021E+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 -0.000152 electrons x Angstroem
Tr[quadrupol] -14406.345479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010407 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64181843
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400716.70605753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.21646672
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01171969
eigenvalues EBANDS = -2189.56032032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.90335638 eV
energy without entropy = -435.91507606 energy(sigma->0) = -435.90726294
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11184
total energy-change (2. order) :-0.2890387E+00 (-0.2882733E+00)
number of electron 674.0000008 magnetization 69.8735526
augmentation part 188.3553694 magnetization 53.6281666
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000152 electrons x Angstroem
Tr[quadrupol] -14406.345479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99479E+01 rms(broyden)= 0.99475E+01
rms(prec ) = 0.10023E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64181843
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400716.70605753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.21646672
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01182534
eigenvalues EBANDS = -2189.84946469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.19239509 eV
energy without entropy = -436.20422043 energy(sigma->0) = -436.19633687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9715
total energy-change (2. order) : 0.4742127E+02 (-0.1106332E+02)
number of electron 674.0000009 magnetization 67.0498348
augmentation part 199.3800089 magnetization 50.5523417
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.793305 electrons x Angstroem
Tr[quadrupol] -14393.541545
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018411 eV
added-field ion interaction 37.590961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71684E+01 rms(broyden)= 0.71677E+01
rms(prec ) = 0.76542E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9216
0.9216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.22477492
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -399859.53773107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66176029
PAW double counting = 52072.04158042 -50363.82015021
entropy T*S EENTRO = 0.01957753
eigenvalues EBANDS = -2952.00202559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.77112076 eV
energy without entropy = -388.79069828 energy(sigma->0) = -388.77764660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11244
total energy-change (2. order) :-0.3860897E+03 (-0.4090591E+02)
number of electron 674.0000008 magnetization 65.4599600
augmentation part 182.1454697 magnetization 48.1534335
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.230276 electrons x Angstroem
Tr[quadrupol] -14406.168009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.135580 eV
added-field ion interaction -239.456666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14516E+02 rms(broyden)= 0.14516E+02
rms(prec ) = 0.19439E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6185
1.0819 0.1550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1113.05997977
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400722.58335429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.95488485
PAW double counting = 56086.16417070 -54411.69564267
entropy T*S EENTRO = 0.00398185
eigenvalues EBANDS = -2155.40593197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -774.86081881 eV
energy without entropy = -774.86480066 energy(sigma->0) = -774.86214609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10072
total energy-change (2. order) : 0.2776799E+03 (-0.1118365E+02)
number of electron 674.0000008 magnetization 62.7002574
augmentation part 196.1979743 magnetization 50.1907465
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 2.489124 electrons x Angstroem
Tr[quadrupol] -14409.324886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.181258 eV
added-field ion interaction 95.667893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90803E+01 rms(broyden)= 0.90800E+01
rms(prec ) = 0.10308E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6345
1.4113 0.3311 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1449.13886128
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400435.19683484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.14761994
PAW double counting = 58036.68149408 -56386.65011359
entropy T*S EENTRO = -0.01058393
eigenvalues EBANDS = -2476.93249836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.18096247 eV
energy without entropy = -497.17037854 energy(sigma->0) = -497.17743449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10182
total energy-change (2. order) : 0.8484526E+02 (-0.6716159E+01)
number of electron 674.0000009 magnetization 60.3457192
augmentation part 200.9078384 magnetization 48.3242074
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.184479 electrons x Angstroem
Tr[quadrupol] -14387.153372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000996 eV
added-field ion interaction -8.191182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54927E+01 rms(broyden)= 0.54925E+01
rms(prec ) = 0.71796E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7075
1.7024 0.6168 0.3887 0.1223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.46004750
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -399816.31078852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.41163939
PAW double counting = 60721.62946578 -59100.45321116
entropy T*S EENTRO = -0.00253254
eigenvalues EBANDS = -2882.71141120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.33569779 eV
energy without entropy = -412.33316526 energy(sigma->0) = -412.33485361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10334
total energy-change (2. order) : 0.1404458E+02 (-0.4141882E+01)
number of electron 674.0000009 magnetization 58.6481396
augmentation part 199.9577842 magnetization 43.9479699
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -2.356452 electrons x Angstroem
Tr[quadrupol] -14411.509684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.162450 eV
added-field ion interaction -90.568712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44355E+01 rms(broyden)= 0.44349E+01
rms(prec ) = 0.63685E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6923
1.8512 0.6511 0.4460 0.3868 0.1263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1262.92106368
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400439.76260384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.99213317
PAW double counting = 61210.76199641 -59582.64286878
entropy T*S EENTRO = -0.02617314
eigenvalues EBANDS = -2170.17575696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.29111652 eV
energy without entropy = -398.26494337 energy(sigma->0) = -398.28239214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10327
total energy-change (2. order) : 0.5443927E+01 (-0.2508923E+01)
number of electron 674.0000009 magnetization 56.9103471
augmentation part 199.2988825 magnetization 41.0392326
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.637619 electrons x Angstroem
Tr[quadrupol] -14424.967399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011894 eV
added-field ion interaction -26.408884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46981E+01 rms(broyden)= 0.46978E+01
rms(prec ) = 0.59702E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6764
2.1480 0.7355 0.4241 0.4241 0.1287 0.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.23144774
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400680.85266424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71199665
PAW double counting = 61674.84783355 -60048.14565871
entropy T*S EENTRO = -0.00837855
eigenvalues EBANDS = -1989.27285931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.84718992 eV
energy without entropy = -392.83881137 energy(sigma->0) = -392.84439707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9974
total energy-change (2. order) : 0.1621685E+02 (-0.7902128E+00)
number of electron 674.0000009 magnetization 55.9309157
augmentation part 200.3841500 magnetization 39.8480350
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.055420 electrons x Angstroem
Tr[quadrupol] -14416.929453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000090 eV
added-field ion interaction 2.460738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30018E+01 rms(broyden)= 0.30009E+01
rms(prec ) = 0.38205E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6374
2.0769 0.6213 0.6213 0.3796 0.3796 0.1275 0.2556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.11287320
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400487.75540076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98107179
PAW double counting = 62415.21843871 -60797.73973277
entropy T*S EENTRO = 0.01101219
eigenvalues EBANDS = -2185.09969504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.63033975 eV
energy without entropy = -376.64135194 energy(sigma->0) = -376.63401048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10165
total energy-change (2. order) : 0.4850976E+00 (-0.3377546E+00)
number of electron 674.0000009 magnetization 55.3290521
augmentation part 200.8078707 magnetization 39.3807484
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.262052 electrons x Angstroem
Tr[quadrupol] -14411.951889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002009 eV
added-field ion interaction 8.508067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25154E+01 rms(broyden)= 0.25153E+01
rms(prec ) = 0.32596E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5943
2.0899 0.5649 0.4644 0.4644 0.4143 0.4143 0.1278 0.2141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.15828330
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400373.61910715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.49971498
PAW double counting = 62223.59894401 -60605.01899043
entropy T*S EENTRO = 0.00045506
eigenvalues EBANDS = -2304.40563486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.14524214 eV
energy without entropy = -376.14569720 energy(sigma->0) = -376.14539383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10104
total energy-change (2. order) : 0.1684384E+01 (-0.1322047E+00)
number of electron 674.0000009 magnetization 53.9987364
augmentation part 200.9061411 magnetization 38.1820174
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.282033 electrons x Angstroem
Tr[quadrupol] -14409.011316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002327 eV
added-field ion interaction 7.473836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16951E+01 rms(broyden)= 0.16950E+01
rms(prec ) = 0.20849E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6121
2.1302 0.6936 0.6936 0.6127 0.4133 0.4133 0.1277 0.2324 0.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.12373446
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400316.85064095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.00135619
PAW double counting = 62226.28694614 -60607.78594526
entropy T*S EENTRO = -0.01168053
eigenvalues EBANDS = -2356.86572139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.46085838 eV
energy without entropy = -374.44917785 energy(sigma->0) = -374.45696487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10448
total energy-change (2. order) :-0.2206160E+01 (-0.1272163E+00)
number of electron 674.0000009 magnetization 52.2690609
augmentation part 201.0173629 magnetization 36.5438767
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.355988 electrons x Angstroem
Tr[quadrupol] -14403.819475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003707 eV
added-field ion interaction 8.371501 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11780E+01 rms(broyden)= 0.11778E+01
rms(prec ) = 0.12480E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6198
2.1121 0.8589 0.8589 0.5422 0.5422 0.3620 0.3620 0.1277 0.2356 0.1959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.02001931
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400213.71048985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.15034507
PAW double counting = 62303.85847531 -60686.17763807
entropy T*S EENTRO = -0.00745254
eigenvalues EBANDS = -2459.44137102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.66701883 eV
energy without entropy = -376.65956630 energy(sigma->0) = -376.66453465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10439
total energy-change (2. order) :-0.5019095E+01 (-0.1040305E+00)
number of electron 674.0000009 magnetization 49.5085284
augmentation part 201.0366287 magnetization 34.0202398
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.461694 electrons x Angstroem
Tr[quadrupol] -14401.771304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006236 eV
added-field ion interaction 26.010029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13164E+01 rms(broyden)= 0.13163E+01
rms(prec ) = 0.15764E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6445
1.9700 1.0802 1.0802 0.6642 0.6642 0.3651 0.3651 0.3449 0.1277 0.2429
0.1846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.65601803
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400169.20998368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.17950774
PAW double counting = 62263.70636915 -60644.94740812
entropy T*S EENTRO = -0.01147326
eigenvalues EBANDS = -2524.70023634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.68611353 eV
energy without entropy = -381.67464028 energy(sigma->0) = -381.68228911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11246
total energy-change (2. order) :-0.5233223E+01 (-0.1838637E+00)
number of electron 674.0000009 magnetization 47.0541006
augmentation part 200.6688678 magnetization 32.1601455
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.568565 electrons x Angstroem
Tr[quadrupol] -14402.120233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009457 eV
added-field ion interaction 37.119885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10210E+01 rms(broyden)= 0.10210E+01
rms(prec ) = 0.11489E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6655
1.7679 1.7679 0.9776 0.6934 0.6934 0.5680 0.3657 0.3657 0.1277 0.2500
0.2261 0.1827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.76265342
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400186.56882161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.14662820
PAW double counting = 62130.36163412 -60508.48148417
entropy T*S EENTRO = -0.00390415
eigenvalues EBANDS = -2523.77713501
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.91933625 eV
energy without entropy = -386.91543210 energy(sigma->0) = -386.91803486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10770
total energy-change (2. order) :-0.3821683E+01 (-0.1047260E+00)
number of electron 674.0000009 magnetization 44.8211669
augmentation part 200.4867901 magnetization 30.3413694
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.676896 electrons x Angstroem
Tr[quadrupol] -14402.345309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013404 eV
added-field ion interaction 48.231726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69547E+00 rms(broyden)= 0.69544E+00
rms(prec ) = 0.73932E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6693
1.9500 1.9500 0.6734 0.6734 0.8444 0.7235 0.3759 0.3759 0.3495 0.1277
0.2375 0.2375 0.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.87054741
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400191.72328297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.53797829
PAW double counting = 62103.03615825 -60480.01343245
entropy T*S EENTRO = -0.00924864
eigenvalues EBANDS = -2532.08083206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.74101922 eV
energy without entropy = -390.73177058 energy(sigma->0) = -390.73793634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10507
total energy-change (2. order) :-0.3291358E+01 (-0.5354583E-01)
number of electron 674.0000009 magnetization 41.8349680
augmentation part 200.4779521 magnetization 28.0056246
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.745787 electrons x Angstroem
Tr[quadrupol] -14401.476679
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016272 eV
added-field ion interaction 50.915299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65551E+00 rms(broyden)= 0.65551E+00
rms(prec ) = 0.73073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7026
2.1041 2.1041 0.8662 0.8662 0.7059 0.7059 0.6291 0.3820 0.3820 0.1277
0.3143 0.2418 0.2246 0.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.55125250
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400175.09164682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.17480258
PAW double counting = 62134.48892481 -60511.73186951
entropy T*S EENTRO = -0.01296826
eigenvalues EBANDS = -2552.05196581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.03237755 eV
energy without entropy = -394.01940930 energy(sigma->0) = -394.02805480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11415
total energy-change (2. order) :-0.3480065E+01 (-0.9230609E-01)
number of electron 674.0000009 magnetization 38.3573624
augmentation part 200.4912180 magnetization 25.5607623
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.761523 electrons x Angstroem
Tr[quadrupol] -14400.876625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016966 eV
added-field ion interaction 51.989644 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74869E+00 rms(broyden)= 0.74869E+00
rms(prec ) = 0.88707E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7246
2.2673 2.2673 1.0593 1.0593 0.7016 0.7016 0.6185 0.3746 0.3746 0.3821
0.1277 0.2917 0.2361 0.2251 0.1822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.62490417
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400160.98828063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.82607147
PAW double counting = 62142.97500252 -60520.54378968
entropy T*S EENTRO = -0.01607514
eigenvalues EBANDS = -2568.03136856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.51244289 eV
energy without entropy = -397.49636776 energy(sigma->0) = -397.50708452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11939
total energy-change (2. order) :-0.3037594E+01 (-0.1154915E+00)
number of electron 674.0000009 magnetization 35.5402338
augmentation part 200.4393704 magnetization 24.0786785
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.755164 electrons x Angstroem
Tr[quadrupol] -14400.887426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016683 eV
added-field ion interaction 47.049259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74510E+00 rms(broyden)= 0.74509E+00
rms(prec ) = 0.88543E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7410
2.4369 2.4369 1.2012 1.2012 0.6775 0.6775 0.5808 0.5808 0.3739 0.3739
0.1277 0.3221 0.1823 0.2348 0.2348 0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.68480116
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400164.74029558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.78419219
PAW double counting = 62116.17974565 -60493.74107215
entropy T*S EENTRO = -0.01692595
eigenvalues EBANDS = -2560.34157526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.55003700 eV
energy without entropy = -400.53311105 energy(sigma->0) = -400.54439502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11529
total energy-change (2. order) :-0.2350933E+01 (-0.7116141E-01)
number of electron 674.0000009 magnetization 29.7268437
augmentation part 200.3428816 magnetization 19.3315514
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.692562 electrons x Angstroem
Tr[quadrupol] -14401.582373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014032 eV
added-field ion interaction 41.082591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65231E+00 rms(broyden)= 0.65230E+00
rms(prec ) = 0.77456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8269
3.7080 2.4312 1.3869 1.3869 0.6789 0.6789 0.6843 0.6843 0.3767 0.3767
0.3996 0.1277 0.2925 0.2413 0.2249 0.1823 0.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.72078427
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400181.57716064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.01564111
PAW double counting = 62057.67987539 -60434.88558739
entropy T*S EENTRO = -0.01789141
eigenvalues EBANDS = -2538.47772402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.90096975 eV
energy without entropy = -402.88307834 energy(sigma->0) = -402.89500594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12996
total energy-change (2. order) :-0.4307205E+01 (-0.2137114E+00)
number of electron 674.0000009 magnetization 26.4839357
augmentation part 200.1047917 magnetization 18.4821359
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.467876 electrons x Angstroem
Tr[quadrupol] -14403.498208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006404 eV
added-field ion interaction 22.170415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65595E+00 rms(broyden)= 0.65594E+00
rms(prec ) = 0.78436E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8460
4.3799 2.5105 1.4296 1.4296 0.6839 0.6839 0.6752 0.6752 0.4805 0.3766
0.3766 0.1277 0.2936 0.2708 0.2295 0.2295 0.1822 0.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.81623590
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400227.36949712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.81119746
PAW double counting = 61918.26277537 -60294.63710676
entropy T*S EENTRO = -0.02254549
eigenvalues EBANDS = -2475.71032729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.20817499 eV
energy without entropy = -407.18562951 energy(sigma->0) = -407.20065983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11792
total energy-change (2. order) :-0.2062895E+01 (-0.6159783E-01)
number of electron 674.0000009 magnetization 25.5514927
augmentation part 199.9897653 magnetization 19.0846678
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.283706 electrons x Angstroem
Tr[quadrupol] -14405.030966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002355 eV
added-field ion interaction 11.750526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65420E+00 rms(broyden)= 0.65419E+00
rms(prec ) = 0.79270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8025
4.3632 2.4987 1.4266 1.4266 0.6835 0.6835 0.6784 0.6784 0.4789 0.3766
0.3766 0.1277 0.2963 0.2709 0.2301 0.2301 0.1822 0.1934 0.0451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.40039666
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400257.84263689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.17061401
PAW double counting = 61832.27761755 -60208.23040371
entropy T*S EENTRO = -0.02144486
eigenvalues EBANDS = -2435.66630558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.27106987 eV
energy without entropy = -409.24962500 energy(sigma->0) = -409.26392158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10543
total energy-change (2. order) :-0.4099311E+00 (-0.7000761E-02)
number of electron 674.0000009 magnetization 24.8300725
augmentation part 199.9710488 magnetization 18.7881994
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.218926 electrons x Angstroem
Tr[quadrupol] -14405.618480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001402 eV
added-field ion interaction 8.414271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63785E+00 rms(broyden)= 0.63785E+00
rms(prec ) = 0.77431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7673
4.3613 2.4979 1.4262 1.4262 0.6836 0.6836 0.6787 0.6787 0.4801 0.3766
0.3766 0.1277 0.2963 0.2717 0.2301 0.2301 0.1822 0.1935 0.1009 0.0450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.06509445
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400267.99282226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.83885428
PAW double counting = 61808.05475381 -60183.92965870
entropy T*S EENTRO = -0.02100965
eigenvalues EBANDS = -2422.33730586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.68100099 eV
energy without entropy = -409.65999134 energy(sigma->0) = -409.67399778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10682
total energy-change (2. order) :-0.2723325E+00 (-0.3781943E-02)
number of electron 674.0000009 magnetization 23.1365378
augmentation part 199.9581522 magnetization 17.4466834
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.218433 electrons x Angstroem
Tr[quadrupol] -14406.604773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001396 eV
added-field ion interaction 17.519432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60452E+00 rms(broyden)= 0.60452E+00
rms(prec ) = 0.71655E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7626
4.3777 2.5012 1.4288 1.4288 0.6829 0.6829 0.6808 0.6808 0.4725 0.3765
0.3765 0.3201 0.3201 0.1277 0.2975 0.2724 0.2304 0.2304 0.1822 0.1943
0.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.17026107
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400275.71997141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.56936682
PAW double counting = 61793.21466660 -60169.07784142
entropy T*S EENTRO = -0.02127004
eigenvalues EBANDS = -2423.72963810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.95333354 eV
energy without entropy = -409.93206350 energy(sigma->0) = -409.94624352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11592
total energy-change (2. order) :-0.8360349E+00 (-0.9112523E-02)
number of electron 674.0000009 magnetization 23.8220020
augmentation part 199.9392603 magnetization 18.9731512
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.104982 electrons x Angstroem
Tr[quadrupol] -14407.235110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000322 eV
added-field ion interaction 5.914294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63989E+00 rms(broyden)= 0.63989E+00
rms(prec ) = 0.76640E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8028
4.3517 2.4740 1.3478 1.4161 1.4161 0.6899 0.6899 0.6659 0.6659 0.5385
0.5385 0.3763 0.3763 0.4217 0.1277 0.3000 0.2573 0.2350 0.2274 0.1822
0.1929 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.56619688
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400289.96228829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.84433753
PAW double counting = 61762.69870004 -60138.57287243
entropy T*S EENTRO = -0.01671799
eigenvalues EBANDS = -2397.98781709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.78936841 eV
energy without entropy = -410.77265042 energy(sigma->0) = -410.78379575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10230
total energy-change (2. order) : 0.3726694E+00 (-0.1036633E-02)
number of electron 674.0000009 magnetization 25.6364255
augmentation part 199.9471260 magnetization 20.4472937
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.169347 electrons x Angstroem
Tr[quadrupol] -14407.126954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000839 eV
added-field ion interaction 14.593052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61230E+00 rms(broyden)= 0.61230E+00
rms(prec ) = 0.72078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8248
4.3368 2.4770 2.1334 1.4117 1.4117 0.7087 0.7087 0.6429 0.6429 0.6825
0.6825 0.3764 0.3764 0.4331 0.1277 0.2982 0.2822 0.2361 0.2361 0.2219
0.1824 0.1902 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.24443811
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400285.20244842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.16809059
PAW double counting = 61772.57220122 -60148.46335408
entropy T*S EENTRO = -0.01980700
eigenvalues EBANDS = -2411.35691234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.41669898 eV
energy without entropy = -410.39689197 energy(sigma->0) = -410.41009664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11790
total energy-change (2. order) : 0.3120852E+00 (-0.5334308E-02)
number of electron 674.0000009 magnetization 29.5731311
augmentation part 199.9753784 magnetization 23.4136947
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.254581 electrons x Angstroem
Tr[quadrupol] -14406.495835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001896 eV
added-field ion interaction 26.495317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65037E+00 rms(broyden)= 0.65037E+00
rms(prec ) = 0.78648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0189
5.8824 4.7464 2.5542 1.4269 1.4269 0.9964 0.9964 0.6857 0.6857 0.6946
0.6946 0.5507 0.3762 0.3762 0.3413 0.3413 0.1277 0.2947 0.2470 0.2377
0.2259 0.1823 0.1916 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.14564673
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400270.08936157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.52992769
PAW double counting = 61783.11240895 -60159.01088444
entropy T*S EENTRO = -0.02126693
eigenvalues EBANDS = -2438.41217720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.10461381 eV
energy without entropy = -410.08334688 energy(sigma->0) = -410.09752483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14490
total energy-change (2. order) : 0.7698501E+00 (-0.1673953E-01)
number of electron 674.0000009 magnetization 34.0025808
augmentation part 200.0063071 magnetization 25.7834859
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.279932 electrons x Angstroem
Tr[quadrupol] -14404.103815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002292 eV
added-field ion interaction 19.111147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82026E+00 rms(broyden)= 0.82025E+00
rms(prec ) = 0.10491E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1170
8.6993 4.9776 2.5863 1.4411 1.4411 1.0531 1.0531 0.6855 0.6855 0.6936
0.6936 0.5741 0.3762 0.3762 0.3595 0.3595 0.1277 0.2957 0.2495 0.2369
0.2261 0.1823 0.1940 0.1887 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.76107998
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400244.45564884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.79146654
PAW double counting = 61794.35879191 -60170.17133998
entropy T*S EENTRO = -0.02520711
eigenvalues EBANDS = -2457.23499919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.33476374 eV
energy without entropy = -409.30955664 energy(sigma->0) = -409.32636137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14372
total energy-change (2. order) : 0.1240773E+01 (-0.1408571E-01)
number of electron 674.0000009 magnetization 25.9940479
augmentation part 199.9966726 magnetization 16.0448455
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.352185 electrons x Angstroem
Tr[quadrupol] -14402.259268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003629 eV
added-field ion interaction 17.739157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87474E+00 rms(broyden)= 0.87473E+00
rms(prec ) = 0.11187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0108
5.9937 5.2871 2.5253 1.4340 1.4340 1.0695 1.0695 0.7709 0.6868 0.6868
0.6840 0.6840 0.6231 0.3762 0.3762 0.3531 0.3531 0.1277 0.2954 0.2472
0.2378 0.2259 0.1823 0.1908 0.1949 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.38775396
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400224.52684764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.48202621
PAW double counting = 61817.42200795 -60193.14101486
entropy T*S EENTRO = -0.01038094
eigenvalues EBANDS = -2476.34862805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.09399045 eV
energy without entropy = -408.08360950 energy(sigma->0) = -408.09053013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15565
total energy-change (2. order) :-0.2408968E+01 (-0.4564687E-01)
number of electron 674.0000009 magnetization 19.5199291
augmentation part 199.9880372 magnetization 13.1307247
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.068236 electrons x Angstroem
Tr[quadrupol] -14404.909693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000136 eV
added-field ion interaction 2.826181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10719E+01 rms(broyden)= 0.10719E+01
rms(prec ) = 0.13856E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9901
6.3934 2.9135 2.9135 2.5510 1.4356 1.4356 1.0934 1.0934 0.6866 0.6866
0.6682 0.6682 0.6210 0.3762 0.3762 0.3636 0.3636 0.1277 0.2958 0.2565
0.2375 0.2375 0.2253 0.1915 0.1823 0.1700 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.47827021
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400262.52319744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.09374464
PAW double counting = 61720.67561656 -60096.36639482
entropy T*S EENTRO = -0.02527865
eigenvalues EBANDS = -2423.47681140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.50295796 eV
energy without entropy = -410.47767931 energy(sigma->0) = -410.49453174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15112
total energy-change (2. order) :-0.4127439E+00 (-0.2645075E-01)
number of electron 674.0000009 magnetization 4.3278331
augmentation part 199.9314711 magnetization 0.0820020
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.159491 electrons x Angstroem
Tr[quadrupol] -14407.972663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000744 eV
added-field ion interaction -4.226480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98671E+00 rms(broyden)= 0.98670E+00
rms(prec ) = 0.12842E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1578
9.2116 4.1668 4.1668 2.4393 1.4355 1.4355 1.0700 1.0700 0.6862 0.6862
0.6546 0.6546 0.5246 0.5246 0.3763 0.3763 0.4372 0.1277 0.3241 0.3241
0.2908 0.2452 0.2388 0.2257 0.1918 0.1702 0.1822 0.1819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.42500150
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400304.96342510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.56509689
PAW double counting = 61624.74825317 -60000.11464417
entropy T*S EENTRO = -0.00362218
eigenvalues EBANDS = -2374.21345490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.91570185 eV
energy without entropy = -410.91207966 energy(sigma->0) = -410.91449445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16799
total energy-change (2. order) :-0.1634436E+01 (-0.8518565E-01)
number of electron 674.0000009 magnetization 0.7557697
augmentation part 199.8504331 magnetization 0.2622828
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.492514 electrons x Angstroem
Tr[quadrupol] -14414.682581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007096 eV
added-field ion interaction -11.582074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63954E+00 rms(broyden)= 0.63951E+00
rms(prec ) = 0.74331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1814
11.6630 3.7541 3.7541 2.3137 1.4873 1.4873 0.9386 0.9386 0.6858 0.6858
0.6796 0.6796 0.6515 0.4777 0.4777 0.3762 0.3762 0.3587 0.3587 0.1277
0.2932 0.2636 0.2415 0.2415 0.2256 0.1917 0.1823 0.1702 0.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.06305481
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400396.32377359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.60717347
PAW double counting = 61504.70681193 -59879.84720102
entropy T*S EENTRO = 0.00575578
eigenvalues EBANDS = -2275.40305196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.55013764 eV
energy without entropy = -412.55589342 energy(sigma->0) = -412.55205624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14605
total energy-change (2. order) :-0.1403779E+01 (-0.1776223E-01)
number of electron 674.0000009 magnetization 4.8893337
augmentation part 199.8411881 magnetization 5.0970201
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.587146 electrons x Angstroem
Tr[quadrupol] -14416.839182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010085 eV
added-field ion interaction -13.807469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54313E+00 rms(broyden)= 0.54310E+00
rms(prec ) = 0.58385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1416
11.5415 3.4576 3.4576 2.2594 1.5446 1.5446 0.7902 0.7902 0.6918 0.6918
0.6881 0.6881 0.7186 0.7186 0.7016 0.3763 0.3763 0.4192 0.3730 0.1277
0.3121 0.3004 0.2456 0.2456 0.2384 0.2257 0.1918 0.1823 0.1701 0.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.83467067
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400422.73176378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17792961
PAW double counting = 61525.09757616 -59900.66086876
entropy T*S EENTRO = 0.01236537
eigenvalues EBANDS = -2246.32491900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.95391678 eV
energy without entropy = -413.96628215 energy(sigma->0) = -413.95803857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13895
total energy-change (2. order) :-0.7975660E+00 (-0.1061115E-01)
number of electron 674.0000009 magnetization 7.7067606
augmentation part 199.8750751 magnetization 7.1689525
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.527154 electrons x Angstroem
Tr[quadrupol] -14415.761039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008130 eV
added-field ion interaction -12.396679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41019E+00 rms(broyden)= 0.41018E+00
rms(prec ) = 0.45189E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1685
12.4542 3.4970 3.4970 2.1493 1.6217 1.6217 0.9740 0.9740 0.9433 0.9433
0.6865 0.6865 0.6526 0.6074 0.6074 0.5131 0.3763 0.3763 0.3662 0.3406
0.1277 0.3019 0.2787 0.2445 0.2392 0.2257 0.1917 0.1940 0.1823 0.1701
0.1803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.24741677
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400405.71876210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.36461164
PAW double counting = 61584.70849920 -59960.65968557
entropy T*S EENTRO = 0.00571496
eigenvalues EBANDS = -2264.34037059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.75148275 eV
energy without entropy = -414.75719771 energy(sigma->0) = -414.75338774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14616
total energy-change (2. order) :-0.6640592E+00 (-0.1361923E-01)
number of electron 674.0000009 magnetization 2.9479781
augmentation part 199.9059927 magnetization 1.8820583
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.500231 electrons x Angstroem
Tr[quadrupol] -14415.552451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007321 eV
added-field ion interaction -10.271061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34028E+00 rms(broyden)= 0.34026E+00
rms(prec ) = 0.36018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2387
15.2394 3.4682 3.4682 1.9559 1.7102 1.7102 1.0889 1.0889 1.0144 1.0144
0.6858 0.6858 0.5975 0.5975 0.5869 0.5869 0.3762 0.3762 0.4246 0.3521
0.3314 0.1277 0.2932 0.2541 0.2434 0.2401 0.2257 0.1918 0.1823 0.1809
0.1701 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.37384350
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400396.25593431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.64872092
PAW double counting = 61654.37100021 -60030.97929485
entropy T*S EENTRO = 0.00860916
eigenvalues EBANDS = -2275.22357954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.41554197 eV
energy without entropy = -415.42415112 energy(sigma->0) = -415.41841169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13679
total energy-change (2. order) :-0.8003531E+00 (-0.1081245E-01)
number of electron 674.0000009 magnetization 0.9043329
augmentation part 199.9466574 magnetization 0.7076117
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.618909 electrons x Angstroem
Tr[quadrupol] -14417.970061
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011206 eV
added-field ion interaction -12.707815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27482E+00 rms(broyden)= 0.27481E+00
rms(prec ) = 0.32507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3080
17.9355 3.3278 3.3278 1.9022 1.9022 1.7106 1.2262 1.2262 1.0584 1.0584
0.6862 0.6862 0.6551 0.6551 0.6260 0.5587 0.5587 0.3762 0.3762 0.3674
0.3674 0.1277 0.3065 0.2968 0.2463 0.2406 0.2406 0.2256 0.1918 0.1823
0.1809 0.1701 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.93320408
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400416.46094061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.72059046
PAW double counting = 61667.96055763 -60045.20318547
entropy T*S EENTRO = 0.00487307
eigenvalues EBANDS = -2251.81208721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21589511 eV
energy without entropy = -416.22076818 energy(sigma->0) = -416.21751946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12105
total energy-change (2. order) :-0.1884790E+00 (-0.4054670E-02)
number of electron 674.0000009 magnetization 1.2002271
augmentation part 199.9856260 magnetization 1.3992013
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.681446 electrons x Angstroem
Tr[quadrupol] -14417.718231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013585 eV
added-field ion interaction -36.356814 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24609E+00 rms(broyden)= 0.24609E+00
rms(prec ) = 0.28497E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3322
19.1131 3.3183 3.3183 2.1152 2.1152 1.5408 1.3695 1.3695 1.0442 1.0442
0.6866 0.6866 0.6871 0.6871 0.6700 0.5622 0.5622 0.3763 0.3763 0.3992
0.1277 0.3602 0.3356 0.3015 0.2827 0.2257 0.2400 0.2434 0.2456 0.1918
0.1823 0.1810 0.1701 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.28182637
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400412.75112272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.38291316
PAW double counting = 61670.75808655 -60048.34177515
entropy T*S EENTRO = 0.00539913
eigenvalues EBANDS = -2231.38079440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40437411 eV
energy without entropy = -416.40977324 energy(sigma->0) = -416.40617382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11688
total energy-change (2. order) :-0.3470162E+00 (-0.3397410E-02)
number of electron 674.0000009 magnetization 1.8701522
augmentation part 200.0471104 magnetization 1.9948400
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.642579 electrons x Angstroem
Tr[quadrupol] -14416.597287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012080 eV
added-field ion interaction -45.786434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19748E+00 rms(broyden)= 0.19747E+00
rms(prec ) = 0.23912E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3318
19.4407 3.3427 3.3427 2.2598 2.2598 1.4827 1.4827 1.4405 1.0161 1.0161
0.6868 0.6868 0.7334 0.7334 0.5821 0.5821 0.6316 0.5508 0.3762 0.3762
0.3742 0.3742 0.1277 0.3184 0.2938 0.2651 0.2451 0.2256 0.2386 0.2349
0.1918 0.1823 0.1809 0.1701 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.85371205
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400390.44679798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.87680173
PAW double counting = 61693.87708712 -60071.78328711
entropy T*S EENTRO = 0.00371320
eigenvalues EBANDS = -2243.77371230
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75139034 eV
energy without entropy = -416.75510354 energy(sigma->0) = -416.75262807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10858
total energy-change (2. order) :-0.9646632E-01 (-0.1419412E-02)
number of electron 674.0000009 magnetization 2.0096177
augmentation part 200.0683797 magnetization 1.9818431
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.592523 electrons x Angstroem
Tr[quadrupol] -14415.755206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010271 eV
added-field ion interaction -45.755481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17940E+00 rms(broyden)= 0.17939E+00
rms(prec ) = 0.22011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3247
19.9050 3.2993 3.2993 2.3633 2.3633 1.5374 1.5374 1.3737 1.0127 1.0127
0.6864 0.6864 0.8073 0.8073 0.5904 0.5904 0.5961 0.5961 0.3762 0.3762
0.3878 0.3766 0.1277 0.3294 0.2961 0.2912 0.2480 0.2408 0.2408 0.2256
0.2168 0.1918 0.1823 0.1810 0.1701 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.88647298
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400370.96947609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69878837
PAW double counting = 61713.78637528 -60091.82193053
entropy T*S EENTRO = 0.00227781
eigenvalues EBANDS = -2263.07145742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84785667 eV
energy without entropy = -416.85013447 energy(sigma->0) = -416.84861593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10562
total energy-change (2. order) : 0.1974685E-03 (-0.7579944E-03)
number of electron 674.0000009 magnetization 1.6800394
augmentation part 200.0854559 magnetization 1.5988259
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.557951 electrons x Angstroem
Tr[quadrupol] -14415.192369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009107 eV
added-field ion interaction -43.085833 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15657E+00 rms(broyden)= 0.15657E+00
rms(prec ) = 0.19095E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3206
20.5100 3.2308 3.2308 2.4118 2.4118 1.5570 1.5570 1.3786 1.0168 1.0168
0.8852 0.8852 0.6860 0.6860 0.5876 0.5876 0.5722 0.5722 0.5492 0.3762
0.3762 0.3877 0.3638 0.1277 0.3172 0.2946 0.2713 0.2257 0.2437 0.2398
0.2368 0.1918 0.1701 0.1661 0.1823 0.1808 0.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.55728496
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400353.69090004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62489186
PAW double counting = 61724.99533800 -60103.09740889
entropy T*S EENTRO = 0.00278044
eigenvalues EBANDS = -2282.88073848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84765920 eV
energy without entropy = -416.85043964 energy(sigma->0) = -416.84858601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10471
total energy-change (2. order) :-0.3831257E-01 (-0.4731460E-03)
number of electron 674.0000009 magnetization 1.2445162
augmentation part 200.1035057 magnetization 1.2050800
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.536296 electrons x Angstroem
Tr[quadrupol] -14414.767651
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008414 eV
added-field ion interaction -41.413570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13058E+00 rms(broyden)= 0.13057E+00
rms(prec ) = 0.15816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3307
21.1887 3.1643 3.1643 2.4775 2.4775 1.5383 1.4985 1.4985 1.1274 1.1274
1.0146 1.0146 0.6862 0.6862 0.6647 0.6647 0.5707 0.5707 0.5917 0.3762
0.3762 0.4120 0.1277 0.3559 0.3394 0.2995 0.2939 0.2540 0.2459 0.2256
0.2388 0.2347 0.1918 0.1823 0.1809 0.1701 0.1661 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.23024145
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400339.61073832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51794528
PAW double counting = 61724.55435693 -60102.66669723
entropy T*S EENTRO = 0.00206136
eigenvalues EBANDS = -2298.55423419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88597177 eV
energy without entropy = -416.88803313 energy(sigma->0) = -416.88665889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11353
total energy-change (2. order) :-0.1454908E+00 (-0.8307175E-03)
number of electron 674.0000009 magnetization 1.5201255
augmentation part 200.1332806 magnetization 1.5243646
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.510016 electrons x Angstroem
Tr[quadrupol] -14414.550175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007610 eV
added-field ion interaction -25.688916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87686E-01 rms(broyden)= 0.87684E-01
rms(prec ) = 0.97093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3216
21.1439 3.1509 3.1509 2.5935 2.5935 1.7527 1.4016 1.4016 1.3006 1.3006
1.0176 1.0176 0.6864 0.6864 0.6844 0.6844 0.5713 0.5713 0.5700 0.4972
0.3762 0.3762 0.3660 0.3660 0.1277 0.3202 0.2974 0.2873 0.2489 0.2446
0.2398 0.2257 0.2309 0.1918 0.1823 0.1810 0.1701 0.1660 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.95569989
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400313.62800830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25253150
PAW double counting = 61720.82815109 -60098.94454877
entropy T*S EENTRO = 0.00213529
eigenvalues EBANDS = -2340.13851625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03146261 eV
energy without entropy = -417.03359790 energy(sigma->0) = -417.03217437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10982
total energy-change (2. order) :-0.1725359E+00 (-0.5809944E-03)
number of electron 674.0000009 magnetization 1.6929229
augmentation part 200.1515631 magnetization 1.6041032
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.437832 electrons x Angstroem
Tr[quadrupol] -14413.351917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005608 eV
added-field ion interaction -25.972096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70885E-01 rms(broyden)= 0.70883E-01
rms(prec ) = 0.78930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3246
21.2042 3.1232 3.1232 2.7595 2.7595 1.7503 1.5681 1.5681 1.3273 1.3273
1.0232 1.0232 0.6864 0.6864 0.7546 0.7546 0.5774 0.5774 0.6022 0.6022
0.3762 0.3762 0.4365 0.3635 0.3635 0.1277 0.3180 0.2950 0.2831 0.2457
0.2457 0.2398 0.2257 0.2313 0.1918 0.1823 0.1810 0.1701 0.1661 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.67452132
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400288.84581122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99277218
PAW double counting = 61728.06258459 -60106.21754495
entropy T*S EENTRO = 0.00191640
eigenvalues EBANDS = -2364.51352977
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20399850 eV
energy without entropy = -417.20591490 energy(sigma->0) = -417.20463730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11570
total energy-change (2. order) :-0.7357069E-01 (-0.7253222E-03)
number of electron 674.0000009 magnetization 1.4065273
augmentation part 200.1696757 magnetization 1.2349042
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.352243 electrons x Angstroem
Tr[quadrupol] -14412.303370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003630 eV
added-field ion interaction -14.589193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58202E-01 rms(broyden)= 0.58199E-01
rms(prec ) = 0.61360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3341
21.5179 3.1110 3.1110 2.6609 2.6609 2.1892 2.1892 1.5489 1.3010 1.3010
1.0285 1.0285 0.6863 0.6863 0.8217 0.8217 0.6186 0.6186 0.5762 0.5762
0.5506 0.3762 0.3762 0.3755 0.3755 0.1277 0.3324 0.3137 0.2940 0.2790
0.2450 0.2450 0.2393 0.2257 0.2313 0.1918 0.1823 0.1810 0.1701 0.1661
0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.05940249
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400256.87134478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82077062
PAW double counting = 61737.30755652 -60115.51413977
entropy T*S EENTRO = 0.00201569
eigenvalues EBANDS = -2407.72292290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27756919 eV
energy without entropy = -417.27958488 energy(sigma->0) = -417.27824109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11558
total energy-change (2. order) :-0.7242828E-01 (-0.6690002E-03)
number of electron 674.0000009 magnetization 0.8606438
augmentation part 200.1922109 magnetization 0.7038234
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.276266 electrons x Angstroem
Tr[quadrupol] -14410.876497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002233 eV
added-field ion interaction -12.266651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46499E-01 rms(broyden)= 0.46496E-01
rms(prec ) = 0.48405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3666
21.8063 3.9645 3.1170 3.1170 2.7563 2.7563 1.7076 1.7076 1.3477 1.3477
1.0256 1.0256 0.8977 0.8977 0.6864 0.6864 0.6525 0.6525 0.5725 0.5725
0.6258 0.3762 0.3762 0.4374 0.3645 0.3645 0.1277 0.3249 0.2966 0.2966
0.2674 0.2446 0.2446 0.2399 0.2257 0.2307 0.1918 0.1823 0.1810 0.1701
0.1661 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.38334131
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400224.80671911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65021655
PAW double counting = 61741.99194863 -60120.25681625
entropy T*S EENTRO = 0.00148555
eigenvalues EBANDS = -2441.95454709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34999747 eV
energy without entropy = -417.35148301 energy(sigma->0) = -417.35049265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11999
total energy-change (2. order) :-0.6222506E-02 (-0.8883365E-03)
number of electron 674.0000009 magnetization 0.6417655
augmentation part 200.2158131 magnetization 0.5599168
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.195287 electrons x Angstroem
Tr[quadrupol] -14409.462991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001116 eV
added-field ion interaction -6.923076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47366E-01 rms(broyden)= 0.47364E-01
rms(prec ) = 0.53575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3850
21.8680 5.4625 3.1229 3.1229 2.7082 2.7082 1.8674 1.5918 1.3858 1.3858
1.0206 1.0206 0.9495 0.9495 0.6864 0.6864 0.6961 0.6503 0.6503 0.5722
0.5722 0.4905 0.3762 0.3762 0.3954 0.3581 0.3581 0.1277 0.3118 0.2976
0.2852 0.2596 0.2444 0.2444 0.2395 0.2257 0.2310 0.1918 0.1823 0.1810
0.1701 0.1661 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.72803396
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400189.95769651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55030426
PAW double counting = 61746.65948587 -60124.99081446
entropy T*S EENTRO = 0.00157051
eigenvalues EBANDS = -2481.98819655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35621997 eV
energy without entropy = -417.35779049 energy(sigma->0) = -417.35674348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11348
total energy-change (2. order) :-0.3121601E-01 (-0.5113218E-03)
number of electron 674.0000009 magnetization 0.7085566
augmentation part 200.2281111 magnetization 0.6483604
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.136188 electrons x Angstroem
Tr[quadrupol] -14408.458526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000543 eV
added-field ion interaction -4.015287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38561E-01 rms(broyden)= 0.38558E-01
rms(prec ) = 0.41798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3948
21.7103 6.7780 3.1222 3.1222 2.5530 2.5530 2.0870 1.4199 1.4199 1.4363
1.1590 1.0191 1.0191 0.8779 0.8779 0.6864 0.6864 0.6571 0.6571 0.5735
0.5735 0.5481 0.5046 0.3762 0.3762 0.3685 0.3685 0.1277 0.3318 0.3072
0.2904 0.2904 0.2502 0.2448 0.2448 0.2395 0.2257 0.2307 0.1918 0.1823
0.1810 0.1701 0.1661 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.63639535
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400167.09192882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47510670
PAW double counting = 61757.56743148 -60135.97697764
entropy T*S EENTRO = 0.00107857
eigenvalues EBANDS = -2507.63963455
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38743598 eV
energy without entropy = -417.38851454 energy(sigma->0) = -417.38779550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11575
total energy-change (2. order) :-0.9848289E-01 (-0.5199172E-03)
number of electron 674.0000009 magnetization 0.1267423
augmentation part 200.2274991 magnetization 0.0364683
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.096719 electrons x Angstroem
Tr[quadrupol] -14407.675086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000274 eV
added-field ion interaction -2.563052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39247E-01 rms(broyden)= 0.39246E-01
rms(prec ) = 0.41379E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3888
22.1532 4.9119 3.0228 3.0228 2.7580 2.4404 1.6639 1.6639 1.0016 1.0016
0.9596 0.9596 0.9119 0.5527 0.5527 0.6678 0.6678 0.5325 0.5099 0.5099
0.4212 0.1314 0.3822 0.3592 0.3333 0.3333 0.2979 0.2889 0.2804 0.1659
0.1671 0.1758 0.1920 0.1823 0.1833 0.2274 0.2304 0.2450 0.2450 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.08889945
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400151.82183111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36961940
PAW double counting = 61768.31838791 -60146.76969797
entropy T*S EENTRO = 0.00125041
eigenvalues EBANDS = -2524.31363990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48591887 eV
energy without entropy = -417.48716928 energy(sigma->0) = -417.48633567
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12069
total energy-change (2. order) :-0.8008489E-01 (-0.7059094E-03)
number of electron 674.0000009 magnetization 0.0490780
augmentation part 200.2078411 magnetization 0.0885335
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.152056 electrons x Angstroem
Tr[quadrupol] -14408.241269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000676 eV
added-field ion interaction -4.936828 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22643E-01 rms(broyden)= 0.22639E-01
rms(prec ) = 0.26175E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4079
21.9446 6.3869 3.0192 3.0192 2.8249 2.0628 1.6943 1.6287 1.6287 1.0026
1.0026 0.9250 0.9250 0.7154 0.7154 0.5565 0.5565 0.5659 0.5659 0.4931
0.4931 0.3824 0.1480 0.3634 0.3434 0.3237 0.3237 0.1656 0.1672 0.1768
0.1816 0.1890 0.1910 0.2942 0.2859 0.2746 0.2268 0.2303 0.2454 0.2454
0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.71472064
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400167.72610914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35160616
PAW double counting = 61756.63000249 -60134.98340598
entropy T*S EENTRO = 0.00128639
eigenvalues EBANDS = -2506.19519725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56600376 eV
energy without entropy = -417.56729014 energy(sigma->0) = -417.56643255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11067
total energy-change (2. order) :-0.6461902E-01 (-0.2778841E-03)
number of electron 674.0000009 magnetization 0.0201918
augmentation part 200.2021916 magnetization 0.0594181
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.147616 electrons x Angstroem
Tr[quadrupol] -14407.914408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000637 eV
added-field ion interaction -4.792681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17204E-01 rms(broyden)= 0.17204E-01
rms(prec ) = 0.18768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4168
21.8557 7.4855 3.0221 3.0221 2.7971 2.0295 2.0295 1.6035 1.6035 1.0020
1.0020 0.9225 0.9225 0.7586 0.7586 0.5602 0.5602 0.5921 0.5921 0.4983
0.4983 0.3945 0.3635 0.3635 0.3618 0.3219 0.3219 0.1465 0.2898 0.2937
0.2765 0.2450 0.2450 0.2413 0.2270 0.2302 0.1657 0.1672 0.1767 0.1865
0.1816 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.85890710
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400161.95397997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28948190
PAW double counting = 61757.60585912 -60135.93139579
entropy T*S EENTRO = 0.00128647
eigenvalues EBANDS = -2512.14187456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63062277 eV
energy without entropy = -417.63190925 energy(sigma->0) = -417.63105160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10858
total energy-change (2. order) :-0.3178365E-01 (-0.1200972E-03)
number of electron 674.0000009 magnetization -0.0884151
augmentation part 200.1989053 magnetization -0.0562186
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.151928 electrons x Angstroem
Tr[quadrupol] -14407.765623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000675 eV
added-field ion interaction -4.932679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12087E-01 rms(broyden)= 0.12086E-01
rms(prec ) = 0.12686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4246
21.9407 8.1717 3.0178 3.0178 2.7858 2.0296 2.0296 1.6864 1.6864 1.0014
1.0014 1.0902 0.8984 0.8984 0.5589 0.5589 0.7106 0.6547 0.6547 0.5104
0.5104 0.5090 0.3751 0.3751 0.3647 0.1475 0.3246 0.3246 0.3154 0.1656
0.1671 0.1769 0.1816 0.1878 0.1917 0.2885 0.2885 0.2717 0.2270 0.2302
0.2452 0.2452 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.71887104
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400159.40352537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25666154
PAW double counting = 61757.00937341 -60135.31695715
entropy T*S EENTRO = 0.00126535
eigenvalues EBANDS = -2514.56918818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66240643 eV
energy without entropy = -417.66367178 energy(sigma->0) = -417.66282821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10879
total energy-change (2. order) :-0.3608570E-01 (-0.7070597E-04)
number of electron 674.0000009 magnetization -0.1218374
augmentation part 200.2003764 magnetization -0.0780514
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.159463 electrons x Angstroem
Tr[quadrupol] -14407.651626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000744 eV
added-field ion interaction -5.653082 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12768E-01 rms(broyden)= 0.12768E-01
rms(prec ) = 0.13697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4410
21.9737 8.9952 3.0167 3.0167 2.8261 2.0993 2.0993 1.7649 1.5905 1.5905
0.9957 0.9957 0.9116 0.9116 0.7618 0.5600 0.5600 0.6831 0.6831 0.5546
0.5101 0.5101 0.4792 0.1439 0.3798 0.3615 0.3649 0.3255 0.3255 0.1657
0.1672 0.1761 0.1816 0.1859 0.1913 0.3081 0.2891 0.2891 0.2718 0.2267
0.2302 0.2451 0.2451 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.99839909
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400157.95515077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21535983
PAW double counting = 61755.76581301 -60134.07471638
entropy T*S EENTRO = 0.00133418
eigenvalues EBANDS = -2515.29062403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.69849213 eV
energy without entropy = -417.69982631 energy(sigma->0) = -417.69893685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11188
total energy-change (2. order) :-0.4779151E-01 (-0.5423046E-04)
number of electron 674.0000009 magnetization -0.1782014
augmentation part 200.2001432 magnetization -0.1356435
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.170316 electrons x Angstroem
Tr[quadrupol] -14407.603143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000849 eV
added-field ion interaction -6.037821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14241E-01 rms(broyden)= 0.14240E-01
rms(prec ) = 0.17435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3234
18.5346 6.2071 2.8688 2.8688 2.4485 2.2809 1.9968 1.1938 1.1938 0.9176
0.9176 1.0478 0.7625 0.7625 0.7633 0.7633 0.5874 0.5874 0.5793 0.5543
0.0822 0.4194 0.3735 0.3602 0.3479 0.1665 0.1659 0.1750 0.1796 0.1899
0.3228 0.2126 0.2998 0.2892 0.2838 0.2705 0.2312 0.2442 0.2442 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.61355551
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400157.81761443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16695424
PAW double counting = 61755.28083142 -60133.59441108
entropy T*S EENTRO = 0.00129263
eigenvalues EBANDS = -2515.03798488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74628364 eV
energy without entropy = -417.74757627 energy(sigma->0) = -417.74671452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10092
total energy-change (2. order) :-0.1446097E-01 (-0.1328974E-04)
number of electron 674.0000009 magnetization -0.0970997
augmentation part 200.1988521 magnetization -0.0460388
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.179975 electrons x Angstroem
Tr[quadrupol] -14407.669310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000948 eV
added-field ion interaction -6.380262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15729E-01 rms(broyden)= 0.15729E-01
rms(prec ) = 0.20071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3403
18.6384 6.7850 2.9244 2.9244 2.5061 2.2089 2.2089 1.5817 1.1766 1.1766
0.9241 0.9241 0.8151 0.8151 0.7680 0.7680 0.5627 0.5627 0.5863 0.5454
0.4924 0.0846 0.4235 0.3687 0.3606 0.1710 0.1663 0.1661 0.1802 0.1902
0.3236 0.3236 0.2126 0.2927 0.2867 0.2783 0.2694 0.2311 0.2442 0.2442
0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.27101578
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400159.80753768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.15820316
PAW double counting = 61754.57880207 -60132.89137799
entropy T*S EENTRO = 0.00125472
eigenvalues EBANDS = -2512.71219762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76074462 eV
energy without entropy = -417.76199934 energy(sigma->0) = -417.76116286
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11392
total energy-change (2. order) :-0.3343023E-01 (-0.2744210E-04)
number of electron 674.0000009 magnetization -0.0510368
augmentation part 200.1972275 magnetization -0.0210750
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.184193 electrons x Angstroem
Tr[quadrupol] -14407.626120
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000993 eV
added-field ion interaction -7.079324 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91848E-02 rms(broyden)= 0.91845E-02
rms(prec ) = 0.11603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3520
18.6985 7.4497 2.9932 2.9932 2.5373 2.4003 2.4003 1.6358 1.1774 1.1774
0.9405 0.9405 0.8488 0.8488 0.7345 0.7345 0.5571 0.5571 0.5974 0.5974
0.5376 0.0818 0.4253 0.4000 0.3705 0.3604 0.3274 0.1658 0.1664 0.1699
0.1803 0.1904 0.2128 0.3060 0.2891 0.2891 0.2714 0.2604 0.2308 0.2441
0.2441 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.57190846
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400160.36685513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13196036
PAW double counting = 61755.61778527 -60133.93219868
entropy T*S EENTRO = 0.00124158
eigenvalues EBANDS = -2511.45910966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79417484 eV
energy without entropy = -417.79541643 energy(sigma->0) = -417.79458870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10486
total energy-change (2. order) :-0.1754281E-01 (-0.1542657E-04)
number of electron 674.0000009 magnetization -0.0220700
augmentation part 200.1973688 magnetization -0.0045590
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.189607 electrons x Angstroem
Tr[quadrupol] -14407.648081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001052 eV
added-field ion interaction -7.287426 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45688E-02 rms(broyden)= 0.45683E-02
rms(prec ) = 0.48723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3492
18.7128 8.0328 2.9397 2.9397 2.5395 2.4356 2.4356 1.5902 1.1100 1.1100
0.9519 0.9519 1.0209 0.9243 0.7728 0.7728 0.6493 0.5479 0.5479 0.5956
0.5644 0.5367 0.0710 0.4111 0.3697 0.3532 0.3532 0.1656 0.1667 0.1806
0.1689 0.1906 0.3200 0.2127 0.3027 0.2928 0.2856 0.2713 0.2306 0.2548
0.2441 0.2441 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.36374720
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400161.18436760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11822757
PAW double counting = 61755.36954637 -60133.68351022
entropy T*S EENTRO = 0.00131548
eigenvalues EBANDS = -2510.43776940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81171765 eV
energy without entropy = -417.81303313 energy(sigma->0) = -417.81215614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8762
total energy-change (2. order) :-0.3918187E-02 (-0.5797238E-05)
number of electron 674.0000009 magnetization 0.0199272
augmentation part 200.1975175 magnetization 0.0300419
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.193979 electrons x Angstroem
Tr[quadrupol] -14407.659681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001101 eV
added-field ion interaction -8.034200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31868E-02 rms(broyden)= 0.31865E-02
rms(prec ) = 0.33962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3661
18.9236 9.0461 2.8268 2.8268 2.5378 2.5378 2.3578 1.6648 1.4317 1.1603
1.1603 0.8765 0.8765 0.9975 0.7728 0.7728 0.6848 0.5671 0.5671 0.6222
0.6007 0.5372 0.0587 0.4465 0.4283 0.3746 0.3637 0.1655 0.1667 0.1689
0.1806 0.1907 0.2129 0.3279 0.3187 0.2997 0.2876 0.2876 0.2713 0.2307
0.2441 0.2441 0.2419 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.61692461
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400162.12953955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11543779
PAW double counting = 61754.53558200 -60132.84547761
entropy T*S EENTRO = 0.00131284
eigenvalues EBANDS = -2508.75096887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81563583 eV
energy without entropy = -417.81694868 energy(sigma->0) = -417.81607345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8374
total energy-change (2. order) :-0.2173064E-02 (-0.5211348E-05)
number of electron 674.0000009 magnetization 0.0475851
augmentation part 200.1971402 magnetization 0.0473198
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.197473 electrons x Angstroem
Tr[quadrupol] -14407.688480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001141 eV
added-field ion interaction -8.178949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24714E-02 rms(broyden)= 0.24711E-02
rms(prec ) = 0.26366E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2856
13.1143 9.9364 2.5546 2.5546 2.5825 2.5825 2.0080 1.5783 1.5783 0.8276
0.8276 0.9670 0.7766 0.7766 0.7235 0.6217 0.6217 0.6033 0.5475 0.5239
0.0512 0.4220 0.3865 0.3619 0.3462 0.1894 0.1807 0.1692 0.1665 0.1655
0.3214 0.3057 0.2919 0.2704 0.2310 0.2413 0.2491 0.2458 0.2458 0.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.47213591
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400162.88179583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11459504
PAW double counting = 61754.15090243 -60132.45633625
entropy T*S EENTRO = 0.00128993
eigenvalues EBANDS = -2507.85969307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81780890 eV
energy without entropy = -417.81909883 energy(sigma->0) = -417.81823887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7776
total energy-change (2. order) :-0.1777666E-02 (-0.3199647E-05)
number of electron 674.0000009 magnetization 0.0277947
augmentation part 200.1968700 magnetization 0.0197068
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.198609 electrons x Angstroem
Tr[quadrupol] -14407.724387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001154 eV
added-field ion interaction -7.633395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24123E-02 rms(broyden)= 0.24121E-02
rms(prec ) = 0.25054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
13.4919 10.1471 2.5200 2.5200 2.6462 2.6462 2.0492 1.5592 1.5592 0.8186
0.8186 0.9046 0.9046 0.8132 0.8132 0.6701 0.6701 0.6504 0.5524 0.5211
0.0537 0.4306 0.4025 0.3797 0.1894 0.1807 0.1691 0.1665 0.1655 0.3526
0.3410 0.3205 0.3025 0.2924 0.2730 0.2700 0.2310 0.2488 0.2447 0.2436
0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.01767601
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400163.11579633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11408613
PAW double counting = 61754.10031116 -60132.40206321
entropy T*S EENTRO = 0.00131364
eigenvalues EBANDS = -2508.17620690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81958656 eV
energy without entropy = -417.82090021 energy(sigma->0) = -417.82002445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6808
total energy-change (2. order) :-0.1119074E-02 (-0.1293391E-05)
number of electron 674.0000009 magnetization -0.0165106
augmentation part 200.1970287 magnetization -0.0214171
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.199166 electrons x Angstroem
Tr[quadrupol] -14407.761217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001160 eV
added-field ion interaction -7.060571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18843E-02 rms(broyden)= 0.18840E-02
rms(prec ) = 0.22959E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3137
14.6333 10.0521 2.5364 2.5364 2.8838 2.5106 2.2750 1.5863 1.5863 1.2783
0.8386 0.8386 1.0308 0.7752 0.7752 0.6501 0.6501 0.6910 0.5846 0.5261
0.0586 0.4631 0.4341 0.3855 0.3815 0.3530 0.1896 0.1807 0.1691 0.1664
0.1656 0.3256 0.3200 0.3010 0.2922 0.2716 0.2682 0.2310 0.2494 0.2454
0.2429 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.59049416
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400163.28296937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11381181
PAW double counting = 61754.27672183 -60132.57930748
entropy T*S EENTRO = 0.00132264
eigenvalues EBANDS = -2508.58187216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82070564 eV
energy without entropy = -417.82202828 energy(sigma->0) = -417.82114652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6855
total energy-change (2. order) :-0.8282432E-03 (-0.1312394E-05)
number of electron 674.0000009 magnetization -0.0106969
augmentation part 200.1974615 magnetization -0.0068852
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.201897 electrons x Angstroem
Tr[quadrupol] -14407.481959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001193 eV
added-field ion interaction -13.181258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12355E-02 rms(broyden)= 0.12351E-02
rms(prec ) = 0.13072E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3154
14.6905 10.0633 2.5680 2.5680 3.1063 2.3951 2.3951 1.7576 1.7576 1.3983
0.8250 0.8250 0.9984 0.7798 0.7798 0.6295 0.6295 0.6679 0.6679 0.6131
0.0616 0.5150 0.4731 0.4445 0.3875 0.3638 0.3523 0.1900 0.1808 0.1663
0.1663 0.1687 0.3181 0.3181 0.2963 0.2933 0.2710 0.2667 0.2310 0.2500
0.2459 0.2421 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.46977488
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400163.80855377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11338772
PAW double counting = 61754.14234917 -60132.44653166
entropy T*S EENTRO = 0.00131644
eigenvalues EBANDS = -2501.93436961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82153388 eV
energy without entropy = -417.82285032 energy(sigma->0) = -417.82197269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6129
total energy-change (2. order) :-0.3093024E-03 (-0.5129899E-06)
number of electron 674.0000009 magnetization -0.0036281
augmentation part 200.1973294 magnetization -0.0009533
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.203726 electrons x Angstroem
Tr[quadrupol] -14407.371164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001214 eV
added-field ion interaction -15.732033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12452E-02 rms(broyden)= 0.12448E-02
rms(prec ) = 0.16615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3135
14.8557 10.0720 3.3930 2.6245 2.6245 2.4062 2.4062 1.7592 1.7592 1.4086
0.8109 0.8109 0.9582 0.9582 0.7820 0.7820 0.6216 0.6216 0.6315 0.6315
0.0581 0.5481 0.4567 0.4567 0.4312 0.3874 0.1684 0.1663 0.1663 0.1808
0.1904 0.3569 0.3517 0.3190 0.3045 0.2961 0.2925 0.2708 0.2661 0.2307
0.2500 0.2461 0.2416 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.91897822
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400164.19439617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11373644
PAW double counting = 61754.25694026 -60132.56222713
entropy T*S EENTRO = 0.00130598
eigenvalues EBANDS = -2498.99727373
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82184318 eV
energy without entropy = -417.82314916 energy(sigma->0) = -417.82227851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4599
total energy-change (2. order) :-0.1740546E-03 (-0.2320915E-06)
number of electron 674.0000009 magnetization 0.0000476
augmentation part 200.1973040 magnetization 0.0009908
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.204882 electrons x Angstroem
Tr[quadrupol] -14407.320339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001228 eV
added-field ion interaction -17.043889 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98022E-03 rms(broyden)= 0.97984E-03
rms(prec ) = 0.13811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1760
11.2455 6.5862 3.5741 1.7533 1.7533 2.3255 1.9659 1.8250 1.8250 1.3582
1.0420 1.0420 0.6416 0.6416 0.7352 0.7352 0.6715 0.6357 0.6357 0.0645
0.5043 0.5043 0.4457 0.4085 0.3722 0.1664 0.1664 0.1740 0.1805 0.3479
0.3293 0.2993 0.2993 0.2889 0.2298 0.2387 0.2432 0.2461 0.2708 0.2659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.60710811
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400164.49624544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11408396
PAW double counting = 61754.20097071 -60132.50641743
entropy T*S EENTRO = 0.00130710
eigenvalues EBANDS = -2497.38391719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82201724 eV
energy without entropy = -417.82332434 energy(sigma->0) = -417.82245294
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4430
total energy-change (2. order) :-0.1181875E-03 (-0.1568010E-06)
number of electron 674.0000009 magnetization -0.0059658
augmentation part 200.1972188 magnetization -0.0059152
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.205601 electrons x Angstroem
Tr[quadrupol] -14407.363321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001237 eV
added-field ion interaction -16.490260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46132E-03 rms(broyden)= 0.46047E-03
rms(prec ) = 0.57996E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1659
11.4852 5.9768 3.8127 1.8777 1.8777 2.2474 2.2474 1.7693 1.7693 1.3059
1.1031 1.1031 0.6250 0.6250 0.8020 0.7485 0.7485 0.6363 0.6363 0.0619
0.4996 0.4996 0.4638 0.4109 0.3929 0.1664 0.1664 0.1740 0.1806 0.3581
0.3305 0.3379 0.3019 0.2911 0.2295 0.2807 0.2701 0.2623 0.2376 0.2464
0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.16072905
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400164.81348550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11483106
PAW double counting = 61754.15357121 -60132.45898697
entropy T*S EENTRO = 0.00131616
eigenvalues EBANDS = -2497.62120339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82213543 eV
energy without entropy = -417.82345159 energy(sigma->0) = -417.82257415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3532
total energy-change (2. order) :-0.1061862E-03 (-0.8523087E-07)
number of electron 674.0000009 magnetization -0.0024538
augmentation part 200.1972356 magnetization -0.0010806
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.206076 electrons x Angstroem
Tr[quadrupol] -14407.369574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001242 eV
added-field ion interaction -16.528315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42114E-03 rms(broyden)= 0.42025E-03
rms(prec ) = 0.47026E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1655
11.4961 5.9889 4.1308 1.8489 1.8489 2.3652 2.3652 1.7262 1.6381 1.3741
1.3741 1.0650 0.9512 0.7431 0.7431 0.6147 0.6147 0.6436 0.5835 0.5835
0.0611 0.4552 0.4552 0.4619 0.4294 0.3785 0.1664 0.1664 0.1742 0.1806
0.3517 0.3307 0.3182 0.3013 0.2909 0.2237 0.2736 0.2681 0.2342 0.2499
0.2431 0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.12266768
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400164.96278676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11488085
PAW double counting = 61754.05707576 -60132.36229774
entropy T*S EENTRO = 0.00131371
eigenvalues EBANDS = -2497.43418807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82224161 eV
energy without entropy = -417.82355533 energy(sigma->0) = -417.82267952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3606
total energy-change (2. order) :-0.5877698E-04 (-0.8572687E-07)
number of electron 674.0000009 magnetization -0.0001740
augmentation part 200.1971822 magnetization 0.0004243
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.206490 electrons x Angstroem
Tr[quadrupol] -14407.406796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001247 eV
added-field ion interaction -15.945468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22776E-03 rms(broyden)= 0.22613E-03
rms(prec ) = 0.26319E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1765
11.4987 5.6318 4.9834 1.7887 1.7887 2.4081 2.4081 1.7709 1.7709 1.6277
1.4647 1.0400 1.0400 0.6122 0.6122 0.7426 0.7426 0.6420 0.6420 0.6459
0.0604 0.5436 0.4989 0.4989 0.4237 0.3874 0.1664 0.1664 0.1736 0.1801
0.3600 0.3437 0.3283 0.2082 0.3022 0.2923 0.2923 0.2719 0.2664 0.2328
0.2480 0.2430 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.70551027
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400165.14719829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11519382
PAW double counting = 61754.06705850 -60132.37255001
entropy T*S EENTRO = 0.00131723
eigenvalues EBANDS = -2497.83272484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82230039 eV
energy without entropy = -417.82361762 energy(sigma->0) = -417.82273947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) :-0.3286023E-04 (-0.6707331E-07)
number of electron 674.0000009 magnetization 0.0002392
augmentation part 200.1971462 magnetization 0.0003358
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.206857 electrons x Angstroem
Tr[quadrupol] -14407.443699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001252 eV
added-field ion interaction -15.356617 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16495E-03 rms(broyden)= 0.16271E-03
rms(prec ) = 0.19380E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1788
11.4991 5.5366 5.5366 2.4696 2.4696 1.7931 1.7931 1.8928 1.8928 1.5215
1.5215 1.0540 1.0540 0.7855 0.7421 0.7421 0.6214 0.6214 0.6312 0.5596
0.5596 0.0606 0.5570 0.4740 0.4379 0.4045 0.3811 0.1665 0.1665 0.1730
0.1798 0.1973 0.3516 0.3362 0.3270 0.3011 0.2918 0.2758 0.2697 0.2334
0.2564 0.2371 0.2433 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.29435675
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400165.31450383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11544506
PAW double counting = 61754.04872245 -60132.35429990
entropy T*S EENTRO = 0.00131510
eigenvalues EBANDS = -2498.25446182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82233325 eV
energy without entropy = -417.82364835 energy(sigma->0) = -417.82277162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3072
total energy-change (2. order) :-0.1737384E-04 (-0.4318029E-07)
number of electron 674.0000009 magnetization -0.0003495
augmentation part 200.1971335 magnetization -0.0003493
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.207057 electrons x Angstroem
Tr[quadrupol] -14407.478669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001254 eV
added-field ion interaction -14.753654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13265E-03 rms(broyden)= 0.12985E-03
rms(prec ) = 0.15541E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2239
11.6739 8.2317 4.3013 2.3366 2.2193 2.2193 1.8763 1.4456 1.1234 1.1234
1.0203 0.9950 0.9112 0.7577 0.6084 0.6084 0.5934 0.5297 0.5297 0.0785
0.4621 0.4255 0.3570 0.3570 0.1668 0.1660 0.1857 0.3645 0.3515 0.2175
0.3310 0.2297 0.2374 0.2485 0.2485 0.2571 0.2714 0.2760 0.3151 0.3054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.89731731
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400165.42485025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11562384
PAW double counting = 61754.03248549 -60132.33812645
entropy T*S EENTRO = 0.00131708
eigenvalues EBANDS = -2498.74721058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82235062 eV
energy without entropy = -417.82366770 energy(sigma->0) = -417.82278965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2620
total energy-change (2. order) :-0.6772447E-05 (-0.1685723E-07)
number of electron 674.0000009 magnetization -0.0003495
augmentation part 200.1971335 magnetization -0.0003493
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.207163 electrons x Angstroem
Tr[quadrupol] -14407.479812
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001256 eV
added-field ion interaction -14.761255 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.88971514
Ewald energy TEWEN = 350229.69045963
-Hartree energ DENC = -400165.46881784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11566961
PAW double counting = 61754.03855306 -60132.34435086
entropy T*S EENTRO = 0.00131500
eigenvalues EBANDS = -2498.69553446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82235740 eV
energy without entropy = -417.82367240 energy(sigma->0) = -417.82279573
--------------------------------------------------------------------------------------------------------
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 -73.7890 2 -73.7825 3 -73.7935 4 -73.7739 5 -73.7972
6 -73.7668 7 -73.7854 8 -73.7948 9 -73.7628 10 -73.7824
11 -73.7773 12 -73.7796 13 -73.7687 14 -73.7679 15 -73.7864
16 -73.7803 17 -74.2981 18 -74.3006 19 -74.3075 20 -74.2946
21 -74.2915 22 -74.2996 23 -74.2985 24 -74.2857 25 -74.3051
26 -74.3101 27 -74.2920 28 -74.2798 29 -74.3092 30 -74.2981
31 -74.2742 32 -74.3069 33 -74.3161 34 -74.2779 35 -74.3239
36 -74.2972 37 -74.2809 38 -74.2948 39 -74.2932 40 -74.2882
41 -74.3040 42 -74.3103 43 -74.3152 44 -74.2936 45 -74.2955
46 -74.2996 47 -74.3005 48 -74.2855 49 -73.9595 50 -73.7497
51 -73.9474 52 -73.7651 53 -73.7950 54 -73.8069 55 -73.7928
56 -73.8108 57 -73.7592 58 -73.7818 59 -73.7963 60 -73.8007
61 -73.8183 62 -73.7884 63 -73.8238 64 -73.8103 65 -40.7295
66 -40.6879 67 -39.9610 68 -40.2540 69 -77.4042 70 -76.7996
71 -76.7295 72 -76.7062 73 -94.9365
E-fermi : -0.1378 XC(G=0): -5.1741 alpha+bet : -5.4057
Fermi energy: -0.1377973380
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5645 1.00000
2 -21.9095 1.00000
3 -21.2207 1.00000
4 -21.1336 1.00000
5 -10.5694 1.00000
6 -9.7229 1.00000
7 -9.5264 1.00000
8 -9.0598 1.00000
9 -8.3729 1.00000
10 -7.8930 1.00000
11 -7.8869 1.00000
12 -7.8823 1.00000
13 -7.8804 1.00000
14 -7.8766 1.00000
15 -7.8728 1.00000
16 -7.2942 1.00000
17 -7.2250 1.00000
18 -7.2013 1.00000
19 -6.9562 1.00000
20 -6.9535 1.00000
21 -6.9511 1.00000
22 -6.8193 1.00000
23 -6.8139 1.00000
24 -6.8117 1.00000
25 -6.8086 1.00000
26 -6.8066 1.00000
27 -6.8027 1.00000
28 -6.7950 1.00000
29 -6.7935 1.00000
30 -6.7912 1.00000
31 -6.7531 1.00000
32 -6.7403 1.00000
33 -6.4740 1.00000
34 -6.3505 1.00000
35 -6.3466 1.00000
36 -6.3401 1.00000
37 -6.0666 1.00000
38 -6.0604 1.00000
39 -6.0551 1.00000
40 -6.0511 1.00000
41 -6.0497 1.00000
42 -6.0439 1.00000
43 -6.0438 1.00000
44 -6.0431 1.00000
45 -6.0369 1.00000
46 -6.0341 1.00000
47 -6.0329 1.00000
48 -6.0309 1.00000
49 -6.0270 1.00000
50 -6.0256 1.00000
51 -6.0231 1.00000
52 -5.9555 1.00000
53 -5.9515 1.00000
54 -5.9493 1.00000
55 -5.8906 1.00000
56 -5.8852 1.00000
57 -5.8788 1.00000
58 -5.8732 1.00000
59 -5.8726 1.00000
60 -5.8681 1.00000
61 -5.7177 1.00000
62 -5.7090 1.00000
63 -5.6966 1.00000
64 -5.6920 1.00000
65 -5.6896 1.00000
66 -5.6855 1.00000
67 -5.5713 1.00000
68 -5.5651 1.00000
69 -5.5596 1.00000
70 -5.5551 1.00000
71 -5.5525 1.00000
72 -5.5500 1.00000
73 -5.4228 1.00000
74 -5.2286 1.00000
75 -5.2146 1.00000
76 -5.2134 1.00000
77 -5.2091 1.00000
78 -5.2081 1.00000
79 -5.2017 1.00000
80 -5.1444 1.00000
81 -5.1227 1.00000
82 -5.1193 1.00000
83 -5.0903 1.00000
84 -5.0524 1.00000
85 -5.0495 1.00000
86 -5.0475 1.00000
87 -5.0421 1.00000
88 -5.0190 1.00000
89 -5.0157 1.00000
90 -5.0149 1.00000
91 -5.0087 1.00000
92 -5.0068 1.00000
93 -5.0022 1.00000
94 -4.9973 1.00000
95 -4.7814 1.00000
96 -4.6408 1.00000
97 -4.6089 1.00000
98 -4.6055 1.00000
99 -4.6025 1.00000
100 -4.5903 1.00000
101 -4.5817 1.00000
102 -4.5586 1.00000
103 -4.5517 1.00000
104 -4.5502 1.00000
105 -4.5485 1.00000
106 -4.5437 1.00000
107 -4.5375 1.00000
108 -4.5350 1.00000
109 -4.5330 1.00000
110 -4.5330 1.00000
111 -4.5253 1.00000
112 -4.5175 1.00000
113 -4.4799 1.00000
114 -4.4159 1.00000
115 -4.4085 1.00000
116 -4.4066 1.00000
117 -4.3996 1.00000
118 -4.3987 1.00000
119 -4.3425 1.00000
120 -4.2663 1.00000
121 -4.1343 1.00000
122 -4.1287 1.00000
123 -4.1220 1.00000
124 -4.1186 1.00000
125 -4.1127 1.00000
126 -4.1084 1.00000
127 -4.1027 1.00000
128 -4.0991 1.00000
129 -4.0600 1.00000
130 -4.0383 1.00000
131 -4.0358 1.00000
132 -4.0341 1.00000
133 -4.0165 1.00000
134 -3.9935 1.00000
135 -3.9701 1.00000
136 -3.9623 1.00000
137 -3.9544 1.00000
138 -3.9490 1.00000
139 -3.9460 1.00000
140 -3.8890 1.00000
141 -3.8335 1.00000
142 -3.8255 1.00000
143 -3.8182 1.00000
144 -3.8155 1.00000
145 -3.8119 1.00000
146 -3.7966 1.00000
147 -3.7910 1.00000
148 -3.7890 1.00000
149 -3.7821 1.00000
150 -3.6795 1.00000
151 -3.6775 1.00000
152 -3.5927 1.00000
153 -3.5860 1.00000
154 -3.5844 1.00000
155 -3.5820 1.00000
156 -3.5703 1.00000
157 -3.5630 1.00000
158 -3.4845 1.00000
159 -3.4766 1.00000
160 -3.4721 1.00000
161 -3.3924 1.00000
162 -3.3479 1.00000
163 -3.3367 1.00000
164 -3.3322 1.00000
165 -3.3303 1.00000
166 -3.3272 1.00000
167 -3.3163 1.00000
168 -3.2598 1.00000
169 -3.2498 1.00000
170 -3.2331 1.00000
171 -3.2318 1.00000
172 -3.2246 1.00000
173 -3.2182 1.00000
174 -3.2155 1.00000
175 -3.2039 1.00000
176 -3.1789 1.00000
177 -3.1614 1.00000
178 -3.1548 1.00000
179 -3.1443 1.00000
180 -3.1392 1.00000
181 -3.1361 1.00000
182 -3.1343 1.00000
183 -3.1328 1.00000
184 -3.1299 1.00000
185 -3.1274 1.00000
186 -3.1259 1.00000
187 -3.1243 1.00000
188 -3.1177 1.00000
189 -3.1094 1.00000
190 -3.1045 1.00000
191 -3.1019 1.00000
192 -3.0993 1.00000
193 -3.0916 1.00000
194 -3.0859 1.00000
195 -3.0832 1.00000
196 -3.0043 1.00000
197 -3.0005 1.00000
198 -2.9971 1.00000
199 -2.9906 1.00000
200 -2.9872 1.00000
201 -2.9822 1.00000
202 -2.9561 1.00000
203 -2.9433 1.00000
204 -2.9400 1.00000
205 -2.9214 1.00000
206 -2.9108 1.00000
207 -2.9048 1.00000
208 -2.8689 1.00000
209 -2.8356 1.00000
210 -2.8344 1.00000
211 -2.8231 1.00000
212 -2.8157 1.00000
213 -2.8107 1.00000
214 -2.8019 1.00000
215 -2.7975 1.00000
216 -2.7903 1.00000
217 -2.6973 1.00000
218 -2.6572 1.00000
219 -2.4242 1.00000
220 -2.4222 1.00000
221 -2.4185 1.00000
222 -2.4143 1.00000
223 -2.4078 1.00000
224 -2.4059 1.00000
225 -2.3692 1.00000
226 -2.3675 1.00000
227 -2.3622 1.00000
228 -2.3586 1.00000
229 -2.3573 1.00000
230 -2.3493 1.00000
231 -2.3025 1.00000
232 -2.2979 1.00000
233 -2.2933 1.00000
234 -2.2395 1.00000
235 -2.2289 1.00000
236 -2.2189 1.00000
237 -2.1569 1.00000
238 -2.1551 1.00000
239 -2.1512 1.00000
240 -2.1443 1.00000
241 -2.1414 1.00000
242 -2.1300 1.00000
243 -2.0785 1.00000
244 -2.0756 1.00000
245 -2.0700 1.00000
246 -2.0667 1.00000
247 -2.0291 1.00000
248 -1.9683 1.00000
249 -1.7911 1.00000
250 -1.7812 1.00000
251 -1.7800 1.00000
252 -1.7596 1.00000
253 -1.7565 1.00000
254 -1.7533 1.00000
255 -1.7106 1.00000
256 -1.7088 1.00000
257 -1.7078 1.00000
258 -1.6916 1.00000
259 -1.6892 1.00000
260 -1.6860 1.00000
261 -1.6820 1.00000
262 -1.6748 1.00000
263 -1.6520 1.00000
264 -1.6501 1.00000
265 -1.6469 1.00000
266 -1.6448 1.00000
267 -1.6384 1.00000
268 -1.6320 1.00000
269 -1.4899 1.00000
270 -1.4816 1.00000
271 -1.4796 1.00000
272 -1.4635 1.00000
273 -1.4597 1.00000
274 -1.4543 1.00000
275 -1.4296 1.00000
276 -1.4262 1.00000
277 -1.4088 1.00000
278 -1.4010 1.00000
279 -1.3924 1.00000
280 -1.3748 1.00000
281 -1.3593 1.00000
282 -1.3518 1.00000
283 -1.3479 1.00000
284 -1.3446 1.00000
285 -1.3203 1.00000
286 -1.3155 1.00000
287 -1.2786 1.00000
288 -1.2137 1.00000
289 -1.2044 1.00000
290 -1.1971 1.00000
291 -1.1903 1.00000
292 -1.1892 1.00000
293 -1.1809 1.00000
294 -1.1720 1.00000
295 -1.0869 1.00000
296 -1.0812 1.00000
297 -1.0757 1.00000
298 -0.9063 1.00000
299 -0.9013 1.00000
300 -0.8590 1.00000
301 -0.6946 1.00000
302 -0.6851 1.00000
303 -0.6791 1.00000
304 -0.6679 1.00000
305 -0.6645 1.00000
306 -0.6602 1.00000
307 -0.6097 1.00000
308 -0.6070 1.00000
309 -0.5729 1.00000
310 -0.4867 1.00000
311 -0.4765 1.00000
312 -0.4716 1.00000
313 -0.4657 1.00000
314 -0.4328 1.00000
315 -0.4129 1.00000
316 -0.3582 1.00000
317 -0.3416 1.00000
318 -0.3104 1.00001
319 -0.2742 1.00040
320 -0.2722 1.00048
321 -0.2675 1.00075
322 -0.1642 0.88516
323 -0.1626 0.86803
324 -0.1199 0.21748
325 -0.1108 0.10860
326 -0.1085 0.08597
327 -0.1029 0.04068
328 -0.0971 0.00632
329 -0.0948 -0.00378
330 -0.0924 -0.01262
331 -0.0876 -0.02550
332 -0.0855 -0.02931
333 -0.0838 -0.03154
334 -0.0749 -0.03529
335 -0.0645 -0.02914
336 -0.0279 -0.00402
337 -0.0275 -0.00389
338 -0.0262 -0.00352
339 0.0992 -0.00000
340 0.1126 -0.00000
341 0.1171 -0.00000
342 0.1236 -0.00000
343 0.1433 -0.00000
344 0.1460 -0.00000
345 0.1474 -0.00000
346 0.1566 -0.00000
347 0.1632 -0.00000
348 0.1648 -0.00000
349 0.1652 -0.00000
350 0.1690 -0.00000
351 0.1731 -0.00000
352 0.2257 -0.00000
353 0.2702 -0.00000
354 0.4347 -0.00000
355 0.4422 -0.00000
356 0.4492 -0.00000
357 0.4787 -0.00000
358 0.4791 -0.00000
359 0.4797 -0.00000
360 0.5484 -0.00000
361 0.8079 -0.00000
362 0.8179 -0.00000
363 0.8373 -0.00000
364 0.8918 -0.00000
365 1.9307 0.00000
366 1.9327 0.00000
367 1.9352 0.00000
368 1.9372 0.00000
369 1.9379 0.00000
370 1.9398 0.00000
371 2.1771 0.00000
372 2.1937 0.00000
373 2.2108 0.00000
374 2.2293 0.00000
375 2.2481 0.00000
376 2.2556 0.00000
377 2.2646 0.00000
378 2.2694 0.00000
379 2.3965 0.00000
380 2.4509 0.00000
381 2.4585 0.00000
382 2.4650 0.00000
383 2.4700 0.00000
384 2.4864 0.00000
385 2.5040 0.00000
386 2.5992 0.00000
387 2.6056 0.00000
388 2.6185 0.00000
389 2.9398 0.00000
390 2.9440 0.00000
391 2.9501 0.00000
392 3.5281 0.00000
393 3.5549 0.00000
394 3.5676 0.00000
395 3.5778 0.00000
396 3.6206 0.00000
397 3.6579 0.00000
398 4.2805 0.00000
399 4.3853 0.00000
400 4.4322 0.00000
401 4.5312 0.00000
402 4.5431 0.00000
403 4.6302 0.00000
404 4.7511 0.00000
405 5.0517 0.00000
406 5.1938 0.00000
407 5.3174 0.00000
408 5.3658 0.00000
409 5.4015 0.00000
410 5.4281 0.00000
411 5.4352 0.00000
412 5.4749 0.00000
413 5.5003 0.00000
414 5.5368 0.00000
415 5.7356 0.00000
416 5.8362 0.00000
417 5.9160 0.00000
418 5.9250 0.00000
419 5.9543 0.00000
420 5.9786 0.00000
421 6.0170 0.00000
422 6.0838 0.00000
423 6.1263 0.00000
424 6.3056 0.00000
425 6.3258 0.00000
426 6.3997 0.00000
427 6.4134 0.00000
428 6.4490 0.00000
429 6.5237 0.00000
430 6.5465 0.00000
431 6.6330 0.00000
432 6.7380 0.00000
433 6.7879 0.00000
434 6.8189 0.00000
435 6.8444 0.00000
436 6.9279 0.00000
437 6.9730 0.00000
438 7.1018 0.00000
439 7.1400 0.00000
440 7.1799 0.00000
441 7.2353 0.00000
442 7.2473 0.00000
443 7.2587 0.00000
444 7.2871 0.00000
445 7.3292 0.00000
446 7.4216 0.00000
447 7.4460 0.00000
448 7.4920 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.5644 1.00000
2 -21.9094 1.00000
3 -21.2206 1.00000
4 -21.1336 1.00000
5 -10.5693 1.00000
6 -9.5269 1.00000
7 -9.4788 1.00000
8 -9.0599 1.00000
9 -8.7988 1.00000
10 -8.1894 1.00000
11 -8.1866 1.00000
12 -8.1327 1.00000
13 -7.4981 1.00000
14 -7.3020 1.00000
15 -7.2975 1.00000
16 -7.2453 1.00000
17 -7.1680 1.00000
18 -7.0199 1.00000
19 -6.9746 1.00000
20 -6.9657 1.00000
21 -6.9616 1.00000
22 -6.9607 1.00000
23 -6.7861 1.00000
24 -6.7815 1.00000
25 -6.7544 1.00000
26 -6.7404 1.00000
27 -6.7268 1.00000
28 -6.6255 1.00000
29 -6.6235 1.00000
30 -6.5923 1.00000
31 -6.5604 1.00000
32 -6.5555 1.00000
33 -6.5023 1.00000
34 -6.4628 1.00000
35 -6.4486 1.00000
36 -6.4074 1.00000
37 -6.3430 1.00000
38 -6.3392 1.00000
39 -6.3277 1.00000
40 -6.2331 1.00000
41 -6.2241 1.00000
42 -6.2216 1.00000
43 -6.1948 1.00000
44 -6.1941 1.00000
45 -6.0911 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) -37.62286
E6 (eV) : -19.8874
E8 (eV) : -17.7355
% 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 385956.78338385173.58404************ -296.38452 106.10917 157.46991
Hartree396172.59550395540.87077************ -156.91712 95.30452 166.09786
E(xc) -2990.04964 -2990.52995 -3010.01268 -0.53634 0.03610 -0.14588
Local ************************800252.68162 429.93846 -197.11739 -324.84870
n-local 305.87982 306.47221 239.48426 -0.56996 -0.83205 -0.30868
augment 3336.16079 3335.72063 3452.65360 0.79956 -0.39045 -0.18606
Kinetic 9845.81499 9850.03649 10183.99444 23.55816 -3.94897 1.79424
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.60145 -39.53743 -26.57698 0.00884 -0.01114 -0.03622
-------------------------------------------------------------------------------------
Total -67.55935 -67.60536 -2.79394 -0.10292 -0.85022 -0.16353
in kB -34.99959 -35.02343 -1.44742 -0.05332 -0.44046 -0.08472
external pressure = -23.82 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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0.170E+01 0.140E+01 0.286E+04 -.171E+01 -.140E+01 -.286E+04 0.124E-01 -.514E-02 -.957E+00 0.251E-03 0.467E-03 -.174E-02
0.520E+00 -.153E+01 0.106E+04 -.523E+00 0.152E+01 -.106E+04 0.157E-02 0.209E-01 -.354E+00 0.177E-02 -.384E-03 -.378E-02
-.190E+01 0.137E+00 0.106E+04 0.193E+01 -.126E+00 -.106E+04 -.269E-01 -.412E-02 -.373E+00 -.164E-03 -.205E-02 -.366E-02
-.251E+01 -.261E+01 0.106E+04 0.253E+01 0.262E+01 -.105E+04 -.151E-01 0.526E-03 -.408E+00 -.164E-03 -.152E-02 -.438E-02
0.435E+01 0.251E+00 0.105E+04 -.434E+01 -.266E+00 -.105E+04 -.682E-02 0.203E-01 -.391E+00 0.379E-03 0.490E-03 -.353E-02
-.268E-01 0.180E+01 0.106E+04 0.155E-01 -.179E+01 -.105E+04 0.816E-02 -.635E-02 -.349E+00 0.198E-02 0.906E-03 -.424E-02
0.420E+01 0.466E+01 0.104E+04 -.414E+01 -.462E+01 -.104E+04 -.605E-01 -.399E-01 -.493E+00 0.555E-03 0.170E-02 -.412E-02
0.348E+00 -.116E+01 0.106E+04 -.316E+00 0.120E+01 -.106E+04 -.292E-01 -.402E-01 -.334E+00 -.164E-02 0.494E-03 -.457E-02
0.919E+00 0.159E+01 0.104E+04 -.783E+00 -.153E+01 -.104E+04 -.139E+00 -.603E-01 -.492E+00 -.208E-02 0.739E-03 -.389E-02
-.417E+01 -.433E+00 0.107E+04 0.418E+01 0.440E+00 -.107E+04 0.467E-02 0.286E-02 -.329E+00 -.632E-03 -.191E-02 -.336E-02
-.726E+00 -.545E+01 0.107E+04 0.730E+00 0.540E+01 -.107E+04 0.350E-02 0.557E-01 -.405E+00 -.211E-02 -.119E-02 -.366E-02
0.202E+01 -.604E+00 0.107E+04 -.205E+01 0.584E+00 -.107E+04 0.216E-01 0.250E-01 -.296E+00 0.428E-03 0.617E-03 -.317E-02
0.249E+01 -.371E+01 0.107E+04 -.252E+01 0.366E+01 -.107E+04 0.337E-01 0.604E-01 -.333E+00 0.506E-03 -.130E-04 -.316E-02
-.353E+01 0.280E+01 0.106E+04 0.350E+01 -.279E+01 -.106E+04 0.342E-01 -.119E-01 -.453E+00 -.280E-03 -.141E-03 -.333E-02
-.831E-01 0.109E+01 0.106E+04 0.565E-01 -.108E+01 -.106E+04 0.302E-01 -.467E-02 -.384E+00 0.141E-02 0.987E-03 -.351E-02
-.998E+00 0.527E+01 0.106E+04 0.921E+00 -.528E+01 -.106E+04 0.817E-01 0.114E-01 -.337E+00 0.181E-02 0.811E-03 -.348E-02
-.290E+00 -.213E+01 0.106E+04 0.300E+00 0.215E+01 -.106E+04 -.924E-02 -.216E-01 -.336E+00 -.174E-02 0.507E-03 -.372E-02
0.746E+01 0.159E+02 -.758E+03 -.753E+01 -.158E+02 0.758E+03 0.731E-01 -.762E-01 0.414E-01 0.160E-02 0.157E-02 -.313E-02
0.127E+02 -.975E+01 -.758E+03 -.127E+02 0.970E+01 0.758E+03 0.936E-02 0.518E-01 0.235E+00 0.840E-03 0.702E-03 -.326E-02
0.151E+02 0.102E+02 -.806E+03 -.148E+02 -.101E+02 0.806E+03 -.282E+00 -.144E+00 -.879E-01 -.606E-03 0.144E-02 -.336E-02
0.512E+01 -.544E+01 -.777E+03 -.513E+01 0.542E+01 0.777E+03 0.102E-01 0.189E-01 0.369E+00 0.926E-03 -.807E-03 -.313E-02
-.836E+00 0.152E+02 -.774E+03 0.866E+00 -.152E+02 0.774E+03 -.266E-01 -.667E-02 0.384E+00 0.223E-02 0.124E-02 -.303E-02
-.172E+01 -.250E+01 -.783E+03 0.174E+01 0.251E+01 0.783E+03 -.264E-01 -.130E-02 0.413E+00 0.188E-02 -.306E-03 -.271E-02
0.360E+01 0.102E+02 -.784E+03 -.363E+01 -.102E+02 0.784E+03 0.227E-01 0.448E-01 0.367E+00 0.725E-03 0.135E-02 -.284E-02
0.609E+01 -.634E+01 -.770E+03 -.605E+01 0.637E+01 0.770E+03 -.376E-01 -.199E-01 0.472E+00 0.163E-02 0.135E-03 -.304E-02
-.129E+02 -.870E+01 -.763E+03 0.129E+02 0.866E+01 0.763E+03 0.476E-02 0.509E-01 0.345E+00 -.500E-03 -.274E-02 -.307E-02
-.139E+02 0.120E+02 -.740E+03 0.139E+02 -.121E+02 0.739E+03 -.177E-02 0.985E-01 0.388E+00 0.368E-03 -.483E-03 -.350E-02
-.545E+01 -.135E+02 -.724E+03 0.547E+01 0.135E+02 0.724E+03 -.274E-01 -.376E-01 0.303E+00 -.128E-02 -.121E-02 -.326E-02
-.548E+01 0.478E+01 -.774E+03 0.553E+01 -.486E+01 0.774E+03 -.522E-01 0.891E-01 0.465E+00 -.133E-02 -.571E-03 -.379E-02
-.642E+01 -.113E+02 -.769E+03 0.640E+01 0.113E+02 0.769E+03 0.264E-01 -.297E-01 0.445E+00 -.200E-02 -.118E-02 -.293E-02
0.721E+00 0.943E+00 -.784E+03 -.733E+00 -.902E+00 0.784E+03 0.962E-02 -.413E-01 0.391E+00 -.255E-02 0.834E-03 -.341E-02
0.193E+01 -.156E+02 -.752E+03 -.199E+01 0.157E+02 0.752E+03 0.578E-01 -.743E-01 0.538E+00 -.152E-02 -.724E-03 -.329E-02
-.327E+01 0.544E+01 -.779E+03 0.329E+01 -.543E+01 0.779E+03 -.182E-01 0.217E-02 0.357E+00 -.415E-03 0.777E-03 -.363E-02
-.160E+02 0.324E+02 -.237E+04 0.159E+02 -.327E+02 0.237E+04 0.672E-01 0.351E+00 0.265E+01 0.330E-03 -.100E-04 -.205E-02
0.144E+02 0.730E+02 -.258E+04 -.144E+02 -.734E+02 0.258E+04 -.186E-01 0.373E+00 0.991E+00 0.161E-02 0.858E-03 -.696E-03
0.637E+02 0.446E+02 -.249E+04 -.643E+02 -.450E+02 0.248E+04 0.621E+00 0.445E+00 0.242E+01 0.701E-03 0.123E-02 -.126E-02
-.266E+02 0.628E+02 -.259E+04 0.267E+02 -.629E+02 0.259E+04 -.501E-01 0.136E+00 0.596E+00 0.362E-03 0.255E-03 -.172E-02
0.125E+02 -.854E+02 -.249E+04 -.124E+02 0.860E+02 0.249E+04 -.871E-01 -.551E+00 0.854E+00 -.583E-03 -.272E-03 -.180E-02
0.562E+01 -.216E+02 -.262E+04 -.564E+01 0.216E+02 0.262E+04 0.217E-01 -.304E-01 0.867E+00 -.318E-03 -.112E-03 -.135E-02
0.455E+02 -.463E+02 -.258E+04 -.457E+02 0.466E+02 0.258E+04 0.164E+00 -.271E+00 0.764E+00 0.872E-03 0.350E-03 -.122E-02
0.340E+01 0.891E+01 -.263E+04 -.341E+01 -.894E+01 0.263E+04 0.945E-02 0.470E-01 0.939E+00 0.167E-02 0.328E-03 -.455E-03
0.247E+02 0.352E+02 -.263E+04 -.248E+02 -.355E+02 0.263E+04 0.724E-01 0.221E+00 0.104E+01 -.492E-03 0.739E-03 -.385E-03
0.253E+02 0.101E+02 -.261E+04 -.255E+02 -.102E+02 0.261E+04 0.232E+00 0.255E-01 0.104E+01 -.491E-03 0.389E-03 -.127E-02
-.124E+02 0.204E+02 -.263E+04 0.124E+02 -.204E+02 0.263E+04 -.839E-02 0.235E-01 0.904E+00 -.148E-02 0.165E-03 -.160E-02
-.633E+02 0.140E+02 -.255E+04 0.636E+02 -.140E+02 0.255E+04 -.288E+00 0.289E-01 0.609E+00 -.568E-03 -.103E-02 -.174E-02
-.713E+01 -.506E+01 -.263E+04 0.716E+01 0.507E+01 0.263E+04 -.251E-01 -.951E-02 0.933E+00 0.536E-03 -.113E-04 0.320E-03
-.429E+02 -.695E+02 -.254E+04 0.431E+02 0.696E+02 0.254E+04 -.182E+00 -.102E+00 0.304E+00 -.117E-02 -.158E-02 -.894E-03
-.167E+01 -.357E+02 -.262E+04 0.173E+01 0.358E+02 0.262E+04 -.634E-01 -.322E-01 0.906E+00 -.189E-02 -.520E-03 -.602E-03
-.171E+02 -.263E+02 -.262E+04 0.171E+02 0.263E+02 0.262E+04 0.149E-01 0.993E-02 0.932E+00 0.867E-03 -.900E-03 -.420E-03
-.618E+02 0.742E+02 -.289E+03 0.668E+02 -.800E+02 0.288E+03 -.521E+01 0.593E+01 0.107E+01 0.152E-04 -.765E-04 -.519E-04
-.498E+02 -.777E+02 -.282E+03 0.538E+02 0.846E+02 0.281E+03 -.396E+01 -.680E+01 0.167E+01 -.153E-04 -.153E-04 -.387E-04
-.471E+02 0.114E+02 -.308E+03 0.550E+02 -.124E+02 0.308E+03 -.785E+01 0.103E+01 -.394E+00 -.107E-04 0.802E-05 0.196E-04
0.307E+02 -.893E+02 -.311E+03 -.322E+02 0.971E+02 0.310E+03 0.149E+01 -.794E+01 0.144E+00 -.528E-04 0.989E-04 0.680E-04
0.837E+00 0.354E+02 -.177E+04 -.397E+02 -.389E+02 0.178E+04 0.390E+02 0.310E+01 -.130E+02 -.478E-04 -.193E-03 -.458E-03
0.149E+03 0.390E+02 -.187E+04 -.179E+03 -.714E+02 0.188E+04 0.299E+02 0.323E+02 -.615E+01 -.265E-03 0.207E-03 0.484E-03
-.307E+03 0.362E+02 -.144E+04 0.356E+03 -.375E+02 0.144E+04 -.493E+02 0.135E+01 0.920E+01 0.755E-03 -.229E-03 0.161E-02
0.153E+03 -.244E+03 -.146E+04 -.180E+03 0.286E+03 0.146E+04 0.271E+02 -.420E+02 0.138E+01 -.399E-03 0.624E-03 0.167E-02
0.868E+02 0.207E+03 -.152E+04 -.903E+02 -.214E+03 0.152E+04 0.323E+01 0.636E+01 -.226E+01 -.187E-04 -.366E-03 0.165E-02
-----------------------------------------------------------------------------------------------
-.347E+02 0.612E+01 0.880E+01 -.114E-12 0.000E+00 0.298E-10 0.347E+02 -.612E+01 -.865E+01 -.527E-04 0.528E-04 -.150E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.04083 6.38317 29.05010 0.003243 -0.001811 0.008865
9.65651 8.78109 29.04614 0.000427 -0.000803 0.014428
8.27232 6.38388 29.04868 -0.003174 -0.003179 -0.004917
6.88456 8.78453 29.04123 -0.000802 -0.003182 0.006375
12.42864 3.98115 0.00876 0.001939 -0.002381 0.008720
11.04279 1.58316 29.04947 0.000469 -0.002593 0.010417
9.65773 3.98059 29.04562 -0.000153 -0.002473 0.008417
2.72848 1.58361 0.01153 0.000010 -0.001621 0.006904
15.19766 8.78467 29.04114 0.003559 -0.000327 0.009081
13.81157 6.38196 0.00010 0.000612 0.001072 0.004456
12.42745 8.78193 29.04501 0.001123 -0.002674 0.009959
5.49739 6.38340 29.04687 0.003679 -0.002062 -0.001706
8.27158 1.57914 29.04783 0.001891 -0.000584 0.007785
6.88421 3.97972 29.04627 0.001982 0.000511 0.004743
5.49730 1.57965 0.00642 0.003228 -0.002559 0.007618
4.11048 3.97994 0.00887 0.003228 -0.001428 0.007597
12.42861 7.17834 2.29414 0.000482 0.004140 0.014461
11.04613 4.78009 2.29602 -0.000576 0.005463 0.004705
9.65901 7.17954 2.29796 0.001489 0.007405 -0.006567
13.81943 4.77773 2.31366 0.005668 0.006463 0.007032
11.04240 9.57941 2.29579 -0.000999 0.002682 0.013176
4.11725 2.38492 2.32257 0.002499 0.003930 0.000295
8.27580 9.58332 2.29224 0.001091 0.002057 0.012865
12.44423 2.38681 2.31400 -0.005262 0.000521 0.005287
8.27280 4.77803 2.28425 0.007480 0.007250 -0.002917
6.88681 7.18289 2.28352 0.005245 0.006262 -0.002494
5.49953 4.77903 2.29423 -0.005837 0.005377 0.006238
15.19959 7.17812 2.28564 0.003731 0.005973 0.010943
9.66174 2.38070 2.29406 0.002130 0.000336 -0.003400
13.81424 9.58326 2.29253 0.004981 0.004649 -0.000124
6.88003 2.38146 2.29470 0.007149 0.001448 0.003632
16.59010 9.58849 2.28526 -0.001088 0.002346 0.006563
5.49145 3.18409 4.57282 0.004024 0.009836 -0.031689
4.11586 5.58113 4.56392 -0.000381 0.003255 -0.030530
2.74623 3.18802 4.61250 0.001000 0.006952 -0.028980
12.42728 5.57684 4.56277 0.001484 0.004688 -0.019914
6.88569 0.78095 4.55764 0.004824 0.008527 -0.027395
11.04645 7.97863 4.55673 0.001103 0.010424 -0.026218
4.11265 0.77491 4.56744 -0.000495 0.008157 -0.021687
13.81894 7.98588 4.54488 0.003117 0.004266 -0.020830
9.66088 5.57236 4.55420 0.003963 0.013608 -0.037947
8.27636 3.17100 4.53800 -0.004685 0.016349 -0.018153
6.89358 5.58814 4.53096 -0.004962 -0.003544 -0.014640
11.05438 3.17334 4.55682 -0.005223 0.010294 -0.025694
8.27110 7.98591 4.54735 0.005621 0.009798 -0.033294
1.34863 0.78646 4.55956 -0.005164 0.001201 -0.024869
5.49966 7.99535 4.53017 -0.000706 -0.001094 -0.020269
9.66281 0.78253 4.55610 0.000410 0.005943 -0.029379
6.88244 3.97849 6.78159 -0.011241 0.009917 0.006113
5.49644 1.56059 6.85954 -0.000433 0.010919 -0.002620
4.08128 3.99356 6.92337 0.013504 -0.001756 -0.006046
8.27391 1.56987 6.86131 -0.001523 0.024041 -0.011528
5.50980 6.41297 6.80718 0.000873 0.007450 0.015955
15.20225 8.78623 6.85229 -0.004094 0.007639 -0.008269
13.79934 6.40265 6.84173 -0.005001 0.004928 0.003922
12.42823 8.77936 6.85723 0.003056 0.013282 -0.003674
2.72300 1.56448 6.88020 -0.009502 0.001302 -0.010362
12.40837 3.98037 6.87561 -0.006262 0.009339 -0.009374
11.04395 1.57530 6.86400 -0.012031 0.013213 -0.008684
9.66883 3.97569 6.84705 -0.017424 0.017430 -0.004406
9.65876 8.77596 6.86138 -0.002551 0.007067 -0.010875
8.28722 6.39021 6.84479 -0.012393 0.002334 -0.007367
6.89046 8.78294 6.84963 -0.007034 0.001286 -0.007949
11.04121 6.37983 6.86248 -0.007047 0.014630 -0.011112
7.82344 3.53171 9.17482 -0.156713 0.083245 -0.010865
7.66492 5.07375 9.10486 0.045007 0.158072 -0.033116
5.32076 4.40105 9.30995 0.016042 -0.019343 0.077907
4.18489 5.47008 9.24300 -0.029540 -0.139450 -0.024613
7.16245 4.25321 9.31133 0.134080 -0.376378 0.176085
4.33806 4.49916 9.26377 -0.025423 -0.093163 -0.101473
8.77504 4.26906 11.75091 0.326438 0.058585 0.066653
6.61750 5.50214 11.97338 0.002192 0.145555 0.091428
7.35733 4.26037 12.02634 -0.286354 -0.109014 0.067318
-----------------------------------------------------------------------------------
total drift: 0.000045 0.000175 0.000560
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4452196773 eV
energy without entropy= -455.4465346821 energy(sigma->0) = -455.44565801
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.376 0.214 7.201 7.791
6 0.376 0.213 7.204 7.792
7 0.375 0.213 7.202 7.790
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 0.374 0.213 7.204 7.791
14 0.375 0.213 7.203 7.791
15 0.375 0.214 7.202 7.791
16 0.376 0.214 7.201 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 7.835
29 0.365 0.273 7.196 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 7.832
33 0.366 0.275 7.193 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 7.835
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 7.835
42 0.366 0.274 7.197 7.837
43 0.367 0.275 7.197 7.839
44 0.366 0.273 7.199 7.837
45 0.365 0.272 7.199 7.837
46 0.365 0.273 7.197 7.835
47 0.366 0.273 7.199 7.839
48 0.365 0.272 7.199 7.837
49 0.368 0.228 7.208 7.804
50 0.374 0.212 7.211 7.796
51 0.353 0.223 7.187 7.762
52 0.375 0.215 7.208 7.798
53 0.377 0.217 7.216 7.811
54 0.376 0.216 7.201 7.793
55 0.378 0.217 7.209 7.804
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 0.218 7.207 7.802
61 0.377 0.217 7.199 7.792
62 0.379 0.218 7.210 7.807
63 0.377 0.217 7.199 7.793
64 0.377 0.216 7.200 7.793
65 1.148 0.622 0.345 2.116
66 1.154 0.634 0.350 2.138
67 1.152 0.665 0.344 2.162
68 1.164 0.621 0.346 2.132
69 0.148 0.640 0.000 0.788
70 0.148 0.637 0.000 0.785
71 0.155 0.624 0.000 0.779
72 0.155 0.623 0.000 0.778
73 0.521 0.698 0.113 1.332
--------------------------------------------------
tot 29.42 21.37 462.32 513.11
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): 6328.048
User time (sec): 4964.080
System time (sec): 1363.968
Elapsed time (sec): 6341.943
Maximum memory used (kb): 221060.
Average memory used (kb): N/A
Minor page faults: 226779
Major page faults: 8
Voluntary context switches: 3946