./iterations/neb0_image01_iter14_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 2024.09.18 09:00:25
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.664 0.665 0.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.414 0.915 0.000- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.80
19 2.80
3 0.414 0.665 0.000- 2 2.77 1 2.77 4 2.77 12 2.77 14 2.77 7 2.77 25 2.80 26 2.80
19 2.80
4 0.164 0.915 0.000- 8 2.77 6 2.77 2 2.77 12 2.77 9 2.77 3 2.77 32 2.80 23 2.80
26 2.80
5 0.914 0.415 0.000- 8 2.77 7 2.77 6 2.77 16 2.77 1 2.77 10 2.77 18 2.79 24 2.80
20 2.80
6 0.914 0.165 0.000- 13 2.77 9 2.77 7 2.77 5 2.77 4 2.77 8 2.77 29 2.80 32 2.80
24 2.81
7 0.664 0.415 0.000- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 18 2.80 29 2.80
25 2.80
8 0.164 0.165 0.000- 5 2.77 4 2.77 6 2.77 16 2.77 2 2.77 15 2.77 23 2.79 24 2.80
22 2.80
9 0.914 0.915 0.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.80 30 2.80
28 2.80
10 0.914 0.665 0.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 17 2.80 28 2.80
20 2.80
11 0.664 0.915 0.000- 15 2.77 10 2.77 1 2.77 13 2.77 2 2.77 9 2.77 21 2.80 30 2.80
17 2.80
12 0.164 0.665 0.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 28 2.79 26 2.80
27 2.80
13 0.664 0.165 0.000- 9 2.77 6 2.77 11 2.77 7 2.77 15 2.77 14 2.77 30 2.80 29 2.80
31 2.80
14 0.414 0.415 0.000- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.80 31 2.80
27 2.80
15 0.414 0.165 0.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.80 21 2.80
22 2.80
16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 12 2.77 14 2.77 10 2.77 27 2.80 20 2.80
22 2.80
17 0.748 0.748 0.079- 38 2.76 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.80 1 2.80 11 2.80
18 0.748 0.498 0.079- 36 2.76 41 2.76 44 2.76 17 2.77 24 2.77 19 2.77 29 2.77 25 2.77
20 2.77 5 2.79 1 2.80 7 2.80
19 0.498 0.748 0.079- 45 2.76 38 2.76 41 2.76 25 2.77 21 2.77 26 2.77 17 2.77 18 2.77
23 2.77 3 2.80 1 2.80 2 2.80
20 0.998 0.498 0.079- 36 2.76 34 2.76 22 2.76 27 2.76 24 2.76 28 2.77 17 2.77 18 2.77
35 2.78 16 2.80 5 2.80 10 2.80
21 0.498 0.998 0.079- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 15 2.80 2 2.80 11 2.80
22 0.247 0.249 0.079- 33 2.76 39 2.76 24 2.76 20 2.76 27 2.77 31 2.77 35 2.77 23 2.77
21 2.77 16 2.80 8 2.80 15 2.80
23 0.248 0.998 0.079- 46 2.76 39 2.76 45 2.77 21 2.77 24 2.77 19 2.77 32 2.77 26 2.77
22 2.77 8 2.79 2 2.79 4 2.80
24 0.998 0.249 0.079- 44 2.75 46 2.76 22 2.76 20 2.76 23 2.77 18 2.77 29 2.78 32 2.78
35 2.78 8 2.80 5 2.80 6 2.81
25 0.498 0.499 0.079- 43 2.76 41 2.76 42 2.76 26 2.77 19 2.77 31 2.77 18 2.77 27 2.77
29 2.77 14 2.80 3 2.80 7 2.80
26 0.248 0.748 0.079- 47 2.76 45 2.76 43 2.76 25 2.77 19 2.77 28 2.77 32 2.77 23 2.77
27 2.77 12 2.80 3 2.80 4 2.80
27 0.247 0.498 0.079- 43 2.76 34 2.76 20 2.76 33 2.77 22 2.77 28 2.77 31 2.77 25 2.77
26 2.77 16 2.80 14 2.80 12 2.80
28 0.998 0.748 0.079- 40 2.75 47 2.76 27 2.77 20 2.77 34 2.77 26 2.77 17 2.77 30 2.78
32 2.78 12 2.79 10 2.80 9 2.80
29 0.748 0.248 0.079- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 24 2.78
31 2.78 6 2.80 13 2.80 7 2.80
30 0.748 0.998 0.079- 37 2.76 40 2.76 48 2.76 29 2.77 32 2.77 21 2.77 17 2.77 31 2.78
28 2.78 9 2.80 13 2.80 11 2.80
31 0.497 0.249 0.079- 42 2.75 37 2.76 22 2.77 33 2.77 27 2.77 21 2.77 25 2.77 30 2.78
29 2.78 15 2.80 14 2.80 13 2.80
32 0.998 0.998 0.079- 46 2.76 47 2.76 48 2.76 29 2.77 30 2.77 26 2.77 23 2.77 28 2.78
24 2.78 9 2.80 4 2.80 6 2.80
33 0.331 0.331 0.157- 35 2.75 22 2.76 34 2.76 27 2.77 31 2.77 39 2.77 49 2.78 43 2.78
37 2.78 42 2.78 50 2.80 51 2.82
34 0.082 0.581 0.157- 35 2.76 27 2.76 20 2.76 33 2.76 28 2.77 43 2.77 47 2.77 40 2.77
36 2.77 53 2.79 55 2.79 51 2.83
35 0.082 0.332 0.158- 33 2.75 34 2.76 22 2.77 39 2.77 36 2.77 20 2.78 24 2.78 46 2.79
44 2.79 58 2.79 57 2.79 51 2.80
36 0.831 0.581 0.157- 20 2.76 18 2.76 17 2.76 41 2.77 38 2.77 44 2.77 35 2.77 34 2.77
40 2.78 55 2.79 64 2.80 58 2.80
37 0.582 0.081 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 56 2.81 52 2.81
38 0.582 0.831 0.156- 19 2.76 17 2.76 21 2.76 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.332 0.081 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 35 2.77 33 2.77 46 2.77
37 2.78 50 2.79 57 2.79 61 2.81
40 0.832 0.831 0.156- 28 2.75 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77
36 2.78 55 2.79 56 2.80 54 2.80
41 0.582 0.581 0.157- 25 2.76 18 2.76 19 2.76 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78
38 2.78 64 2.80 60 2.81 62 2.81
42 0.582 0.331 0.156- 29 2.75 31 2.75 25 2.76 48 2.77 37 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.78 60 2.81 52 2.82
43 0.331 0.581 0.157- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78
42 2.78 49 2.78 53 2.78 62 2.81
44 0.832 0.331 0.156- 24 2.75 29 2.76 18 2.76 46 2.77 48 2.77 42 2.77 36 2.77 41 2.77
35 2.79 58 2.79 60 2.80 59 2.81
45 0.331 0.831 0.156- 19 2.76 26 2.76 23 2.77 43 2.77 39 2.77 47 2.77 46 2.77 38 2.78
41 2.78 63 2.79 61 2.80 62 2.82
46 0.081 0.081 0.156- 24 2.76 32 2.76 23 2.76 44 2.77 48 2.77 47 2.77 45 2.77 39 2.77
35 2.79 57 2.79 59 2.80 63 2.81
47 0.081 0.831 0.156- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 34 2.77
43 2.77 53 2.78 54 2.80 63 2.80
48 0.831 0.081 0.157- 30 2.76 32 2.76 29 2.77 42 2.77 47 2.77 37 2.77 46 2.77 44 2.77
40 2.77 59 2.80 54 2.80 52 2.80
49 0.417 0.413 0.234- 66 2.71 60 2.76 52 2.76 42 2.77 62 2.77 33 2.78 43 2.78 65 2.78
50 2.79 51 2.80 53 2.80
50 0.417 0.162 0.235- 56 2.75 61 2.76 52 2.77 57 2.78 37 2.79 49 2.79 39 2.79 51 2.80
33 2.80
51 0.165 0.414 0.237- 58 2.79 55 2.79 57 2.79 50 2.80 49 2.80 53 2.80 35 2.80 33 2.82
34 2.83
52 0.666 0.164 0.236- 49 2.76 54 2.76 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.165 0.666 0.235- 63 2.74 54 2.76 62 2.76 47 2.78 43 2.78 34 2.79 51 2.80 49 2.80
55 2.80
54 0.915 0.914 0.236- 53 2.76 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 47 2.80
40 2.80
55 0.913 0.665 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 36 2.79 51 2.79 40 2.79 34 2.79
53 2.80
56 0.665 0.914 0.236- 55 2.75 50 2.75 54 2.77 61 2.77 52 2.77 64 2.77 38 2.80 40 2.80
37 2.81
57 0.165 0.162 0.235- 63 2.75 61 2.77 59 2.77 50 2.78 35 2.79 46 2.79 58 2.79 51 2.79
39 2.79
58 0.914 0.414 0.236- 60 2.75 64 2.76 59 2.77 55 2.79 35 2.79 51 2.79 44 2.79 57 2.79
36 2.80
59 0.915 0.164 0.236- 58 2.77 57 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.666 0.414 0.236- 58 2.75 49 2.76 64 2.77 59 2.77 62 2.77 52 2.77 44 2.80 41 2.81
42 2.81
61 0.415 0.913 0.236- 62 2.76 64 2.76 50 2.76 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.416 0.664 0.236- 66 2.75 64 2.76 53 2.76 61 2.76 49 2.77 60 2.77 63 2.77 41 2.81
43 2.81 45 2.82
63 0.165 0.914 0.236- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.79 47 2.80
46 2.81
64 0.665 0.664 0.236- 55 2.76 62 2.76 61 2.76 58 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.496 0.371 0.327- 69 0.88 66 1.57 67 2.35 49 2.78
66 0.416 0.532 0.316- 69 1.00 65 1.57 67 2.31 49 2.71 62 2.75
67 0.255 0.457 0.323- 70 0.99 68 1.56 66 2.31 65 2.35
68 0.096 0.563 0.321- 70 0.97 67 1.56
69 0.414 0.448 0.328- 65 0.88 66 1.00
70 0.164 0.466 0.315- 68 0.97 67 0.99
71 0.561 0.445 0.397-
72 0.300 0.573 0.410-
73 0.434 0.445 0.406-
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)
0.664242870 0.665191950 0.000125650
0.414360460 0.915045300 0.000098160
0.414354230 0.665164080 0.000144440
0.164309750 0.915179560 0.000034010
0.914321760 0.415040140 0.000158060
0.914275910 0.165094120 0.000046530
0.664359260 0.415075950 0.000050860
0.164255360 0.165132870 0.000144510
0.914240430 0.915259830 0.000095150
0.914232440 0.665224410 0.000142380
0.664310350 0.915129300 0.000067030
0.164305140 0.665192860 0.000161650
0.664467910 0.165027990 0.000065470
0.414411620 0.415090780 0.000163160
0.414409370 0.165050790 0.000152000
0.164320050 0.415106870 0.000095400
0.747750750 0.748202850 0.079069810
0.747802420 0.498404930 0.079025340
0.497725980 0.748338710 0.079186050
0.998175320 0.498165150 0.079332140
0.497581030 0.998346270 0.079055570
0.247454270 0.248802190 0.079299430
0.247800220 0.998461910 0.078992090
0.998169350 0.248799070 0.079298570
0.497599430 0.498507740 0.079058440
0.247755010 0.748369760 0.079082500
0.247482270 0.498230300 0.079280040
0.997978610 0.747860360 0.079105360
0.747898240 0.248272750 0.079042350
0.747717440 0.998463530 0.079058890
0.497136930 0.248621080 0.079128660
0.997741670 0.998420050 0.079019520
0.330597210 0.331422630 0.156872690
0.081561420 0.581072510 0.156827430
0.082406610 0.331902430 0.157508560
0.831283290 0.581079570 0.156503050
0.581610840 0.081381270 0.156400940
0.581544100 0.831184300 0.156464650
0.331505510 0.080885850 0.156476670
0.831522680 0.831364530 0.156308910
0.581512370 0.580827110 0.156574180
0.581886600 0.330743990 0.156237060
0.331466210 0.581371700 0.156528360
0.831668240 0.330954720 0.156388520
0.331234000 0.831188080 0.156489240
0.081130890 0.081351560 0.156342260
0.080994570 0.831480220 0.156316860
0.831396030 0.081264280 0.156609870
0.417415780 0.413238880 0.234445580
0.416591220 0.161919900 0.235391640
0.164702590 0.414288740 0.237101170
0.665640740 0.163512930 0.235998150
0.165209210 0.666300160 0.235028720
0.914873150 0.914187520 0.235602570
0.913038420 0.665355270 0.235142990
0.665249240 0.913680410 0.235552770
0.165437550 0.162006130 0.235471600
0.913600850 0.413842570 0.235521710
0.915125320 0.163672900 0.235640990
0.665664930 0.413702150 0.235824970
0.415494850 0.913140980 0.235588850
0.415669370 0.663810590 0.236231650
0.165339010 0.913700990 0.235529480
0.664813800 0.663818940 0.235669410
0.496153440 0.371217240 0.326556080
0.415647750 0.531613270 0.316182320
0.255398400 0.457061600 0.323218550
0.095907300 0.563270920 0.321369720
0.413655420 0.447501900 0.327578650
0.164114390 0.466210520 0.315420900
0.561280930 0.445260600 0.396583830
0.300149090 0.573379240 0.410228330
0.433725010 0.444876870 0.406272240
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)
0.66424287 0.66519195 0.00012565
0.41436046 0.91504530 0.00009816
0.41435423 0.66516408 0.00014444
0.16430975 0.91517956 0.00003401
0.91432176 0.41504014 0.00015806
0.91427591 0.16509412 0.00004653
0.66435926 0.41507595 0.00005086
0.16425536 0.16513287 0.00014451
0.91424043 0.91525983 0.00009515
0.91423244 0.66522441 0.00014238
0.66431035 0.91512930 0.00006703
0.16430514 0.66519286 0.00016165
0.66446791 0.16502799 0.00006547
0.41441162 0.41509078 0.00016316
0.41440937 0.16505079 0.00015200
0.16432005 0.41510687 0.00009540
0.74775075 0.74820285 0.07906981
0.74780242 0.49840493 0.07902534
0.49772598 0.74833871 0.07918605
0.99817532 0.49816515 0.07933214
0.49758103 0.99834627 0.07905557
0.24745427 0.24880219 0.07929943
0.24780022 0.99846191 0.07899209
0.99816935 0.24879907 0.07929857
0.49759943 0.49850774 0.07905844
0.24775501 0.74836976 0.07908250
0.24748227 0.49823030 0.07928004
0.99797861 0.74786036 0.07910536
0.74789824 0.24827275 0.07904235
0.74771744 0.99846353 0.07905889
0.49713693 0.24862108 0.07912866
0.99774167 0.99842005 0.07901952
0.33059721 0.33142263 0.15687269
0.08156142 0.58107251 0.15682743
0.08240661 0.33190243 0.15750856
0.83128329 0.58107957 0.15650305
0.58161084 0.08138127 0.15640094
0.58154410 0.83118430 0.15646465
0.33150551 0.08088585 0.15647667
0.83152268 0.83136453 0.15630891
0.58151237 0.58082711 0.15657418
0.58188660 0.33074399 0.15623706
0.33146621 0.58137170 0.15652836
0.83166824 0.33095472 0.15638852
0.33123400 0.83118808 0.15648924
0.08113089 0.08135156 0.15634226
0.08099457 0.83148022 0.15631686
0.83139603 0.08126428 0.15660987
0.41741578 0.41323888 0.23444558
0.41659122 0.16191990 0.23539164
0.16470259 0.41428874 0.23710117
0.66564074 0.16351293 0.23599815
0.16520921 0.66630016 0.23502872
0.91487315 0.91418752 0.23560257
0.91303842 0.66535527 0.23514299
0.66524924 0.91368041 0.23555277
0.16543755 0.16200613 0.23547160
0.91360085 0.41384257 0.23552171
0.91512532 0.16367290 0.23564099
0.66566493 0.41370215 0.23582497
0.41549485 0.91314098 0.23558885
0.41566937 0.66381059 0.23623165
0.16533901 0.91370099 0.23552948
0.66481380 0.66381894 0.23566941
0.49615344 0.37121724 0.32655608
0.41564775 0.53161327 0.31618232
0.25539840 0.45706160 0.32321855
0.09590730 0.56327092 0.32136972
0.41365542 0.44750190 0.32757865
0.16411439 0.46621052 0.31542090
0.56128093 0.44526060 0.39658383
0.30014909 0.57337924 0.41022833
0.43372501 0.44487687 0.40627224
position of ions in cartesian coordinates (Angst):
11.05185215 6.38686499 0.00365044
9.66648043 8.78584112 0.00285178
8.28120738 6.38659739 0.00419633
6.89493757 8.78713022 0.00098807
12.43774773 3.98502318 0.00459202
11.05167621 1.58515727 0.00135181
9.66663709 3.98536701 0.00147761
2.73648845 1.58552933 0.00419836
15.20978872 8.78790094 0.00276434
13.82364137 6.38717665 0.00413648
12.43811542 8.78664765 0.00194738
5.50909776 6.38687372 0.00469632
8.28171339 1.58452232 0.00190206
6.89557490 3.98550940 0.00474019
5.50946585 1.58474123 0.00441597
4.12292396 3.98566389 0.00277160
12.43786239 7.18389720 2.29716860
11.05369304 4.78545328 2.29587664
9.66661599 7.18520166 2.30054565
13.82822305 4.78315102 2.30478992
11.05091327 9.58565845 2.29675489
4.12272308 2.38888338 2.30383961
8.28225955 9.58676877 2.29491064
12.44580854 2.38885343 2.30381463
8.28028752 4.78644041 2.29683827
6.89538505 7.18549979 2.29753727
5.50572570 4.78377656 2.30327628
15.21021498 7.18060877 2.29820141
9.66816023 2.38379995 2.29637082
13.82480057 9.58678433 2.29685134
6.88992570 2.38714445 2.29887833
16.59655309 9.58636685 2.29570755
5.50252277 3.18216658 4.55752982
4.12540951 5.57918909 4.55621491
2.75351824 3.18677340 4.57600338
12.43753978 5.57925688 4.54679089
6.89939399 0.78138526 4.54382435
11.05514943 7.98064664 4.54567528
4.12375496 0.77662847 4.54602449
13.82763596 7.98237713 4.54115065
9.66695515 5.57683287 4.54885739
8.28478101 3.17565059 4.53906324
6.89773738 5.58206177 4.54752621
11.05525315 3.17767392 4.54346352
8.28000743 7.98068294 4.54638968
1.35045832 0.78110000 4.54211955
5.50724745 7.98348793 4.54138162
9.66808879 0.78026197 4.54989427
6.91861581 3.96772831 6.81120928
5.51629987 1.55467988 6.83869461
4.12262988 3.97780858 6.88836058
8.28631778 1.56997541 6.85631519
5.52525935 6.39750551 6.82815091
15.21085933 8.77760512 6.84482263
13.81112880 6.38843311 6.83147073
12.44049295 8.77273608 6.84337582
2.73226235 1.55550782 6.84101764
12.42311641 3.97352467 6.84247345
11.05321507 1.57151137 6.84593883
9.67349733 3.97217642 6.85128389
9.66850079 8.76755672 6.84442403
8.28828520 6.37360181 6.86309892
6.89815249 8.77293368 6.84269919
11.05057078 6.37368198 6.84676450
7.55862749 3.56425599 9.48724136
7.55521631 5.10430438 9.18585863
5.36527442 4.38849377 9.39027807
4.18577862 5.40826647 9.33656510
7.06686040 4.29670596 9.51694949
4.40393434 4.47633746 9.16373754
8.69114508 4.27518604 11.52171632
6.50622181 5.50532187 11.91812194
7.27481821 4.27150164 11.80318798
--------------------------------------------------------------------------------------------------------
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 4700 (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) : 0.4226335E+04 (-0.2538831E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14416.904551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010524 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64170184
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401966.37859404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.09379084
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00250806
eigenvalues EBANDS = 2461.79659691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.33531705 eV
energy without entropy = 4226.33782510 energy(sigma->0) = 4226.33615307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4330177E+04 (-0.3935548E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14416.904551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010524 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64170184
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401966.37859404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.09379084
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00008004
eigenvalues EBANDS = -1868.38260642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.84145827 eV
energy without entropy = -103.84137823 energy(sigma->0) = -103.84143159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3226262E+03 (-0.3016237E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14416.904551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010524 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64170184
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401966.37859404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.09379084
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01369053
eigenvalues EBANDS = -2191.02253818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.46761945 eV
energy without entropy = -426.48130999 energy(sigma->0) = -426.47218296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.8530745E+01 (-0.8426955E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14416.904551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010524 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64170184
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401966.37859404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.09379084
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01457805
eigenvalues EBANDS = -2199.55417114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.99836490 eV
energy without entropy = -435.01294295 energy(sigma->0) = -435.00322425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11216
total energy-change (2. order) :-0.2838353E+00 (-0.2830843E+00)
number of electron 674.0000007 magnetization 69.8794137
augmentation part 188.3959858 magnetization 53.6167519
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14416.904551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10010E+02 rms(broyden)= 0.10009E+02
rms(prec ) = 0.10085E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64170184
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401966.37859404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.09379084
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01457843
eigenvalues EBANDS = -2199.83800680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.28220018 eV
energy without entropy = -435.29677861 energy(sigma->0) = -435.28705965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9704
total energy-change (2. order) : 0.4766688E+02 (-0.1097808E+02)
number of electron 674.0000007 magnetization 67.0266871
augmentation part 199.4874062 magnetization 50.7129621
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.751193 electrons x Angstroem
Tr[quadrupol] -14404.299056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016508 eV
added-field ion interaction 35.749186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71909E+01 rms(broyden)= 0.71903E+01
rms(prec ) = 0.76646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9217
0.9217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.38490254
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401117.27744009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.03078191
PAW double counting = 52123.68877622 -50415.74370623
entropy T*S EENTRO = 0.02007381
eigenvalues EBANDS = -2952.05111185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.61531784 eV
energy without entropy = -387.63539165 energy(sigma->0) = -387.62200911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11212
total energy-change (2. order) :-0.3740283E+03 (-0.3979791E+02)
number of electron 674.0000007 magnetization 65.4036182
augmentation part 182.5167159 magnetization 47.6826022
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.195555 electrons x Angstroem
Tr[quadrupol] -14417.618572
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.122958 eV
added-field ion interaction -239.390140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14474E+02 rms(broyden)= 0.14474E+02
rms(prec ) = 0.19183E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6245
1.0901 0.1590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1113.13912692
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -402000.69820695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.79638783
PAW double counting = 56185.13647610 -54511.32275626
entropy T*S EENTRO = -0.00118218
eigenvalues EBANDS = -2125.02582001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -761.64356871 eV
energy without entropy = -761.64238652 energy(sigma->0) = -761.64317464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10085
total energy-change (2. order) : 0.2648875E+03 (-0.1117779E+02)
number of electron 674.0000007 magnetization 62.6506562
augmentation part 196.2564615 magnetization 50.0707765
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 2.482474 electrons x Angstroem
Tr[quadrupol] -14420.707763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.180290 eV
added-field ion interaction 95.920339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90878E+01 rms(broyden)= 0.90875E+01
rms(prec ) = 0.10350E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6391
1.4170 0.3383 0.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1449.39227455
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401713.29679504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.95260918
PAW double counting = 58213.82781747 -56564.88855598
entropy T*S EENTRO = 0.00607182
eigenvalues EBANDS = -2459.08192053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.75609269 eV
energy without entropy = -496.76216451 energy(sigma->0) = -496.75811663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10189
total energy-change (2. order) : 0.8833874E+02 (-0.6901157E+01)
number of electron 674.0000007 magnetization 60.3495737
augmentation part 200.9572000 magnetization 48.2027417
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.192922 electrons x Angstroem
Tr[quadrupol] -14398.274738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001089 eV
added-field ion interaction -8.605518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54051E+01 rms(broyden)= 0.54050E+01
rms(prec ) = 0.70409E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7069
1.7001 0.6178 0.3856 0.1241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.04561903
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401088.41529265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.33119131
PAW double counting = 60902.96582630 -59282.84819834
entropy T*S EENTRO = -0.00123299
eigenvalues EBANDS = -2866.82767113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.41735263 eV
energy without entropy = -408.41611964 energy(sigma->0) = -408.41694163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10294
total energy-change (2. order) : 0.1904691E+02 (-0.4044438E+01)
number of electron 674.0000007 magnetization 58.5757694
augmentation part 200.2172604 magnetization 43.6935728
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -2.017116 electrons x Angstroem
Tr[quadrupol] -14420.333035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.119032 eV
added-field ion interaction -77.939386 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40350E+01 rms(broyden)= 0.40345E+01
rms(prec ) = 0.56415E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6980
1.8769 0.6359 0.4248 0.4248 0.1276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1275.59380710
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401647.14331592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.70883726
PAW double counting = 61310.29763532 -59683.25965568
entropy T*S EENTRO = 0.00841281
eigenvalues EBANDS = -2226.90857314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.37044641 eV
energy without entropy = -389.37885922 energy(sigma->0) = -389.37325068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10345
total energy-change (2. order) :-0.4497823E+01 (-0.2442036E+01)
number of electron 674.0000007 magnetization 56.9121657
augmentation part 199.4775343 magnetization 41.2339062
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.151129 electrons x Angstroem
Tr[quadrupol] -14431.959722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000668 eV
added-field ion interaction -7.192233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49210E+01 rms(broyden)= 0.49208E+01
rms(prec ) = 0.64044E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6783
2.1716 0.7243 0.4212 0.4212 0.1300 0.2016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.45932384
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401844.49931060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.46208324
PAW double counting = 61826.51021476 -60201.59351592
entropy T*S EENTRO = -0.00277407
eigenvalues EBANDS = -2104.53669609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.86826900 eV
energy without entropy = -393.86549493 energy(sigma->0) = -393.86734431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9922
total energy-change (2. order) : 0.1850097E+02 (-0.7518705E+00)
number of electron 674.0000007 magnetization 56.0527566
augmentation part 200.5175110 magnetization 40.2673651
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.307330 electrons x Angstroem
Tr[quadrupol] -14424.012839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002763 eV
added-field ion interaction 14.625806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28936E+01 rms(broyden)= 0.28929E+01
rms(prec ) = 0.36177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6373
2.0309 0.6651 0.6651 0.3580 0.3580 0.1289 0.2549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.27526865
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401669.17188717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72519675
PAW double counting = 62586.10593368 -60970.28745854
entropy T*S EENTRO = 0.00087768
eigenvalues EBANDS = -2273.34763129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.36729441 eV
energy without entropy = -375.36817209 energy(sigma->0) = -375.36758697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10168
total energy-change (2. order) : 0.4672384E+00 (-0.3059759E+00)
number of electron 674.0000007 magnetization 55.2518560
augmentation part 200.9237565 magnetization 38.8218228
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.376339 electrons x Angstroem
Tr[quadrupol] -14420.028526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004143 eV
added-field ion interaction 12.295662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24177E+01 rms(broyden)= 0.24177E+01
rms(prec ) = 0.31718E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6111
2.0814 0.6114 0.5493 0.5493 0.3706 0.3706 0.1292 0.2272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.94374385
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401579.34538985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.67293756
PAW double counting = 62261.38373921 -60642.43949828
entropy T*S EENTRO = 0.00392451
eigenvalues EBANDS = -2362.45191882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.90005598 eV
energy without entropy = -374.90398049 energy(sigma->0) = -374.90136415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) : 0.6925884E+00 (-0.1629428E+00)
number of electron 674.0000007 magnetization 53.9831333
augmentation part 200.9403903 magnetization 38.2402389
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.342102 electrons x Angstroem
Tr[quadrupol] -14416.215395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003424 eV
added-field ion interaction 9.135665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14645E+01 rms(broyden)= 0.14644E+01
rms(prec ) = 0.16599E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6170
2.1358 0.7251 0.7251 0.6237 0.3739 0.3739 0.1291 0.2452 0.2211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.78446704
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401510.87749750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.14638072
PAW double counting = 62357.08930294 -60739.00338751
entropy T*S EENTRO = -0.01624400
eigenvalues EBANDS = -2423.66289517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.20746763 eV
energy without entropy = -374.19122363 energy(sigma->0) = -374.20205296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10462
total energy-change (2. order) :-0.3591535E+01 (-0.1245221E+00)
number of electron 674.0000007 magnetization 51.7933594
augmentation part 201.0520281 magnetization 35.7070645
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.345142 electrons x Angstroem
Tr[quadrupol] -14412.228769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003485 eV
added-field ion interaction 8.187083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13617E+01 rms(broyden)= 0.13615E+01
rms(prec ) = 0.16039E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6314
2.0761 0.8595 0.8595 0.6181 0.6181 0.3564 0.3564 0.1291 0.2254 0.2153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.83582350
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401436.41682992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.11326034
PAW double counting = 62484.44904827 -60867.61064047
entropy T*S EENTRO = -0.00958200
eigenvalues EBANDS = -2496.49248828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.79900272 eV
energy without entropy = -377.78942072 energy(sigma->0) = -377.79580872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10756
total energy-change (2. order) :-0.5575878E+01 (-0.1491924E+00)
number of electron 674.0000007 magnetization 49.6012116
augmentation part 200.8264647 magnetization 34.3220430
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.383292 electrons x Angstroem
Tr[quadrupol] -14411.758468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004298 eV
added-field ion interaction 9.092030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14740E+01 rms(broyden)= 0.14740E+01
rms(prec ) = 0.18188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6496
1.8214 1.1567 1.1567 0.6707 0.6707 0.3456 0.3456 0.4098 0.1291 0.2437
0.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.73995728
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401445.99246391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.37230050
PAW double counting = 62379.33371016 -60760.13642843
entropy T*S EENTRO = -0.01715521
eigenvalues EBANDS = -2493.00720728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37488105 eV
energy without entropy = -383.35772584 energy(sigma->0) = -383.36916264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10737
total energy-change (2. order) :-0.3184503E+01 (-0.1282310E+00)
number of electron 674.0000007 magnetization 47.1945903
augmentation part 200.5263981 magnetization 31.6884795
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.395395 electrons x Angstroem
Tr[quadrupol] -14412.703380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004574 eV
added-field ion interaction 9.379114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10451E+01 rms(broyden)= 0.10451E+01
rms(prec ) = 0.12847E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6745
1.8381 1.8381 0.9331 0.6710 0.6710 0.6482 0.3471 0.3471 0.1291 0.2562
0.2245 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.02676545
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401481.26765506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.21538720
PAW double counting = 62266.48214524 -60644.87037899
entropy T*S EENTRO = -0.00745325
eigenvalues EBANDS = -2461.47060018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.55938375 eV
energy without entropy = -386.55193050 energy(sigma->0) = -386.55689934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10712
total energy-change (2. order) :-0.4054007E+01 (-0.9406325E-01)
number of electron 674.0000007 magnetization 44.9873775
augmentation part 200.3735358 magnetization 30.2598536
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.453244 electrons x Angstroem
Tr[quadrupol] -14413.033426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006010 eV
added-field ion interaction 10.751364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78881E+00 rms(broyden)= 0.78879E+00
rms(prec ) = 0.93312E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6737
1.9587 1.9587 0.9323 0.6622 0.6622 0.6780 0.3563 0.3563 0.4032 0.1291
0.2377 0.2377 0.1857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.39757965
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401494.53916166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.23297966
PAW double counting = 62278.54427914 -60656.49798735
entropy T*S EENTRO = -0.00741246
eigenvalues EBANDS = -2451.07607352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.61339070 eV
energy without entropy = -390.60597824 energy(sigma->0) = -390.61091988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10641
total energy-change (2. order) :-0.3095452E+01 (-0.5811742E-01)
number of electron 674.0000007 magnetization 41.0239687
augmentation part 200.4004765 magnetization 27.0030968
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.535337 electrons x Angstroem
Tr[quadrupol] -14413.101546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008384 eV
added-field ion interaction 27.073878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69783E+00 rms(broyden)= 0.69782E+00
rms(prec ) = 0.82266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7173
2.1383 2.1383 0.9319 0.9319 0.7012 0.7012 0.6798 0.3535 0.3535 0.1291
0.3243 0.2446 0.2259 0.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.71771968
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401481.93036260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.92825502
PAW double counting = 62312.32986495 -60690.79532794
entropy T*S EENTRO = -0.01259351
eigenvalues EBANDS = -2480.27880410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.70884266 eV
energy without entropy = -393.69624915 energy(sigma->0) = -393.70464482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11766
total energy-change (2. order) :-0.4109888E+01 (-0.1424242E+00)
number of electron 674.0000007 magnetization 37.7516587
augmentation part 200.4994585 magnetization 25.2514389
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.617448 electrons x Angstroem
Tr[quadrupol] -14412.715316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011153 eV
added-field ion interaction 36.753213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70813E+00 rms(broyden)= 0.70812E+00
rms(prec ) = 0.82423E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7352
2.2678 2.2678 1.0907 1.0907 0.7010 0.7010 0.5565 0.5565 0.3508 0.3508
0.1291 0.3117 0.2401 0.2265 0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.39428513
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401456.39082685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.11799241
PAW double counting = 62313.45695751 -60692.54698805
entropy T*S EENTRO = -0.01685635
eigenvalues EBANDS = -2516.16569997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.81873033 eV
energy without entropy = -397.80187398 energy(sigma->0) = -397.81311155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11671
total energy-change (2. order) :-0.2856484E+01 (-0.1078292E+00)
number of electron 674.0000007 magnetization 34.4804270
augmentation part 200.4717661 magnetization 23.2448313
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.638399 electrons x Angstroem
Tr[quadrupol] -14412.730029
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011923 eV
added-field ion interaction 36.095578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65019E+00 rms(broyden)= 0.65018E+00
rms(prec ) = 0.74324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7695
2.5887 2.3792 1.2811 1.2811 0.6823 0.6823 0.6500 0.6500 0.3516 0.3516
0.3539 0.1291 0.2764 0.2425 0.2254 0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.73587987
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401452.44796323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.16089603
PAW double counting = 62261.83149040 -60640.70934315
entropy T*S EENTRO = -0.01731066
eigenvalues EBANDS = -2520.56126950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.67521439 eV
energy without entropy = -400.65790373 energy(sigma->0) = -400.66944417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11829
total energy-change (2. order) :-0.2906399E+01 (-0.9312514E-01)
number of electron 674.0000007 magnetization 29.8289187
augmentation part 200.3485398 magnetization 19.8056625
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.607959 electrons x Angstroem
Tr[quadrupol] -14413.215386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010813 eV
added-field ion interaction 34.374451 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63184E+00 rms(broyden)= 0.63184E+00
rms(prec ) = 0.72069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8343
3.7490 2.3629 1.4197 1.4197 0.6809 0.6809 0.6931 0.6931 0.4787 0.3522
0.3522 0.1291 0.3015 0.2444 0.1876 0.2262 0.2123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.01586338
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401460.07478426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.03391065
PAW double counting = 62189.34328367 -60567.74746323
entropy T*S EENTRO = -0.01651815
eigenvalues EBANDS = -2512.46831131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.58161341 eV
energy without entropy = -403.56509526 energy(sigma->0) = -403.57610736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12501
total energy-change (2. order) :-0.3235282E+01 (-0.1349634E+00)
number of electron 674.0000007 magnetization 25.4566417
augmentation part 200.1831429 magnetization 17.4348817
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.507802 electrons x Angstroem
Tr[quadrupol] -14414.069087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007544 eV
added-field ion interaction 25.681326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62424E+00 rms(broyden)= 0.62423E+00
rms(prec ) = 0.72095E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8732
4.6549 2.4705 1.4564 1.4564 0.6860 0.6860 0.7115 0.7115 0.5937 0.3522
0.3522 0.1291 0.3103 0.3103 0.2397 0.2264 0.1871 0.1835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.32600736
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401475.72440063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.58598015
PAW double counting = 62072.22318690 -60449.97311299
entropy T*S EENTRO = -0.02476804
eigenvalues EBANDS = -2489.56219414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.81689555 eV
energy without entropy = -406.79212751 energy(sigma->0) = -406.80863953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12061
total energy-change (2. order) :-0.2402632E+01 (-0.9045448E-01)
number of electron 674.0000007 magnetization 24.9927730
augmentation part 200.1021035 magnetization 19.0521862
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.350480 electrons x Angstroem
Tr[quadrupol] -14415.178163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003594 eV
added-field ion interaction 14.587920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64901E+00 rms(broyden)= 0.64901E+00
rms(prec ) = 0.75160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8354
4.6045 2.3986 1.4373 1.4373 0.6853 0.6853 0.7138 0.7138 0.6203 0.3521
0.3521 0.2632 0.1291 0.3345 0.3039 0.2408 0.2263 0.1874 0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.23655133
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401493.32351698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.66353848
PAW double counting = 61959.60089884 -60336.99204872
entropy T*S EENTRO = -0.02492003
eigenvalues EBANDS = -2461.71243637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.21952761 eV
energy without entropy = -409.19460758 energy(sigma->0) = -409.21122093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10745
total energy-change (2. order) :-0.1382049E-01 (-0.3640957E-02)
number of electron 674.0000007 magnetization 26.3164145
augmentation part 200.0892656 magnetization 20.6000947
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.356356 electrons x Angstroem
Tr[quadrupol] -14416.144729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003715 eV
added-field ion interaction 28.654513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62428E+00 rms(broyden)= 0.62428E+00
rms(prec ) = 0.71553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8306
4.6377 2.3413 1.4280 1.4280 0.8124 0.6866 0.6866 0.7227 0.7227 0.6386
0.3520 0.3520 0.3434 0.1291 0.3048 0.2403 0.2265 0.1880 0.1880 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.30302301
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401496.33835547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.66228662
PAW double counting = 61948.29013195 -60325.65216142
entropy T*S EENTRO = -0.02493202
eigenvalues EBANDS = -2472.80574661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.23334810 eV
energy without entropy = -409.20841608 energy(sigma->0) = -409.22503743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10411
total energy-change (2. order) : 0.5897353E+00 (-0.4168842E-02)
number of electron 674.0000007 magnetization 28.4667925
augmentation part 200.1138147 magnetization 22.0030961
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.416354 electrons x Angstroem
Tr[quadrupol] -14415.173883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005071 eV
added-field ion interaction 26.025461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59877E+00 rms(broyden)= 0.59876E+00
rms(prec ) = 0.67984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8923
4.5731 2.5131 2.2904 1.3979 1.3979 0.6899 0.6899 0.7420 0.7420 0.6217
0.3519 0.3519 0.4172 0.4172 0.1291 0.2907 0.2816 0.2412 0.2261 0.1872
0.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.67261468
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401487.74739380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.17223414
PAW double counting = 61985.81339666 -60363.28062244
entropy T*S EENTRO = -0.02765962
eigenvalues EBANDS = -2478.57858828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.64361282 eV
energy without entropy = -408.61595320 energy(sigma->0) = -408.63439294
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11705
total energy-change (2. order) : 0.6179504E+00 (-0.9640434E-02)
number of electron 674.0000007 magnetization 30.9482331
augmentation part 200.1353167 magnetization 23.2657044
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.507581 electrons x Angstroem
Tr[quadrupol] -14414.307419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007537 eV
added-field ion interaction 27.184592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55793E+00 rms(broyden)= 0.55793E+00
rms(prec ) = 0.62335E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9399
4.6746 3.9275 2.2934 1.3822 1.3822 0.6917 0.6917 0.7510 0.7510 0.5578
0.5578 0.4807 0.3520 0.3520 0.1291 0.3076 0.3076 0.2258 0.2432 0.2432
0.1872 0.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.82927991
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401476.64647930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.76132664
PAW double counting = 62023.08189477 -60400.54756456
entropy T*S EENTRO = -0.02461972
eigenvalues EBANDS = -2490.81190596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.02566238 eV
energy without entropy = -408.00104265 energy(sigma->0) = -408.01745580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11819
total energy-change (2. order) : 0.3000157E+00 (-0.8117217E-02)
number of electron 674.0000007 magnetization 34.2556775
augmentation part 200.1476682 magnetization 25.3275867
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.587537 electrons x Angstroem
Tr[quadrupol] -14413.327307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010099 eV
added-field ion interaction 27.960839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54088E+00 rms(broyden)= 0.54087E+00
rms(prec ) = 0.59583E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0200
5.7772 4.8769 2.3757 1.3872 1.3872 0.6919 0.6919 0.7662 0.7662 0.6735
0.6735 0.6217 0.3520 0.3520 0.3573 0.1291 0.3031 0.2555 0.2425 0.2259
0.1873 0.1873 0.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.60296530
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401465.44233611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.16743203
PAW double counting = 62049.35023643 -60426.74673333
entropy T*S EENTRO = -0.01398999
eigenvalues EBANDS = -2502.97562688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.72564671 eV
energy without entropy = -407.71165673 energy(sigma->0) = -407.72098338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12004
total energy-change (2. order) : 0.4741924E-01 (-0.1031325E-01)
number of electron 674.0000007 magnetization 33.6695229
augmentation part 200.1414578 magnetization 23.6275927
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.666834 electrons x Angstroem
Tr[quadrupol] -14412.022337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013009 eV
added-field ion interaction 29.744989 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59631E+00 rms(broyden)= 0.59631E+00
rms(prec ) = 0.64079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9387
5.0094 4.5194 2.3414 1.3888 1.3888 0.6917 0.6917 0.7646 0.7646 0.6542
0.6542 0.6261 0.3520 0.3520 0.2576 0.3590 0.1291 0.3027 0.2562 0.2424
0.2259 0.1873 0.1873 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.38420595
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401448.31137580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.56561083
PAW double counting = 62056.02090485 -60433.25025146
entropy T*S EENTRO = -0.00913182
eigenvalues EBANDS = -2522.41059586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.67822748 eV
energy without entropy = -407.66909566 energy(sigma->0) = -407.67518354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10075
total energy-change (2. order) :-0.2338739E+00 (-0.6156919E-03)
number of electron 674.0000007 magnetization 20.3244350
augmentation part 200.1375828 magnetization 10.4421368
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.646914 electrons x Angstroem
Tr[quadrupol] -14412.257953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012243 eV
added-field ion interaction 28.856418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58498E+00 rms(broyden)= 0.58498E+00
rms(prec ) = 0.63188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0449
8.6915 2.3080 1.9940 1.9940 1.4415 1.4415 0.9129 0.9129 0.6896 0.6896
0.6525 0.6525 0.6178 0.3520 0.3520 0.3780 0.1291 0.3352 0.3000 0.2424
0.2505 0.2259 0.1872 0.1872 0.1835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.49640063
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401451.94716597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.30352289
PAW double counting = 62050.44753560 -60427.67519050
entropy T*S EENTRO = -0.00925028
eigenvalues EBANDS = -2517.86035960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.91210140 eV
energy without entropy = -407.90285111 energy(sigma->0) = -407.90901797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17228
total energy-change (2. order) :-0.3573713E+01 (-0.2105499E+00)
number of electron 674.0000007 magnetization 13.6853597
augmentation part 200.0406518 magnetization 9.2047471
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.097188 electrons x Angstroem
Tr[quadrupol] -14418.330534
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000276 eV
added-field ion interaction 2.595357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58172E+00 rms(broyden)= 0.58168E+00
rms(prec ) = 0.60633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1267
10.6422 2.3393 2.3393 2.2558 1.4793 1.4793 0.9688 0.9688 0.6890 0.6890
0.6581 0.6581 0.5226 0.5226 0.3520 0.3520 0.3758 0.1291 0.3039 0.2978
0.2260 0.2423 0.2476 0.1872 0.1872 0.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.24730586
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401540.99987114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.91058751
PAW double counting = 61847.78171073 -60224.77240609
entropy T*S EENTRO = -0.02446015
eigenvalues EBANDS = -2402.96108738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.48581483 eV
energy without entropy = -411.46135467 energy(sigma->0) = -411.47766144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16045
total energy-change (2. order) :-0.1719942E+01 (-0.3727027E-01)
number of electron 674.0000007 magnetization 6.5354082
augmentation part 199.9520101 magnetization 4.2843276
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.172096 electrons x Angstroem
Tr[quadrupol] -14422.422438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000866 eV
added-field ion interaction -4.082270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53653E+00 rms(broyden)= 0.53651E+00
rms(prec ) = 0.56660E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1918
12.9962 2.3784 2.3784 2.2136 1.5327 1.5327 0.9778 0.9778 0.6887 0.6887
0.6932 0.6932 0.5476 0.5476 0.3520 0.3520 0.3894 0.1291 0.3150 0.3043
0.2415 0.2253 0.2345 0.2313 0.1873 0.1873 0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.56908942
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401600.40795187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.35164535
PAW double counting = 61803.92503467 -60180.86312312
entropy T*S EENTRO = 0.00645721
eigenvalues EBANDS = -2337.11931454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.20575703 eV
energy without entropy = -413.21221424 energy(sigma->0) = -413.20790944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15650
total energy-change (2. order) :-0.1029409E+01 (-0.2730576E-01)
number of electron 674.0000007 magnetization 3.3888937
augmentation part 199.9100096 magnetization 2.3162725
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.453426 electrons x Angstroem
Tr[quadrupol] -14426.620652
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006015 eV
added-field ion interaction -9.402820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47870E+00 rms(broyden)= 0.47869E+00
rms(prec ) = 0.57816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2025
14.2761 2.2925 2.2925 2.1816 1.5713 1.5713 0.9691 0.9691 0.6888 0.6888
0.7306 0.7306 0.6720 0.3520 0.3520 0.4050 0.4050 0.1291 0.3257 0.3257
0.2858 0.2598 0.2422 0.2259 0.1872 0.1872 0.1822 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.24339109
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401657.61820454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.50032144
PAW double counting = 61763.88835166 -60140.84867423
entropy T*S EENTRO = 0.01108632
eigenvalues EBANDS = -2274.74384389
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.23516632 eV
energy without entropy = -414.24625264 energy(sigma->0) = -414.23886176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13319
total energy-change (2. order) :-0.4817059E-01 (-0.6098604E-02)
number of electron 674.0000007 magnetization 3.6540199
augmentation part 199.9310000 magnetization 3.2069224
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.578203 electrons x Angstroem
Tr[quadrupol] -14427.556780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009781 eV
added-field ion interaction -30.966877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46625E+00 rms(broyden)= 0.46625E+00
rms(prec ) = 0.57174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2013
14.6955 2.2966 2.2966 2.1271 1.5969 1.5969 1.0065 1.0065 0.6894 0.6894
0.7355 0.7355 0.7404 0.4589 0.4589 0.3520 0.3520 0.4512 0.3740 0.1291
0.3006 0.3006 0.2423 0.2489 0.2259 0.1872 0.1872 0.1828 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.67556811
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401673.84659755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.42060828
PAW double counting = 61751.07325114 -60128.26333252
entropy T*S EENTRO = 0.00639745
eigenvalues EBANDS = -2236.68163765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.28333691 eV
energy without entropy = -414.28973436 energy(sigma->0) = -414.28546939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11006
total energy-change (2. order) :-0.1996141E+00 (-0.1364414E-02)
number of electron 674.0000007 magnetization 4.3188481
augmentation part 199.9613269 magnetization 3.8789447
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.588309 electrons x Angstroem
Tr[quadrupol] -14427.474466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010125 eV
added-field ion interaction -22.731689 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38808E+00 rms(broyden)= 0.38808E+00
rms(prec ) = 0.46774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2580
16.2357 2.3523 2.3523 1.8330 1.8330 1.7704 1.2007 1.2007 0.6900 0.6900
0.8100 0.8100 0.6307 0.6307 0.5712 0.5712 0.3520 0.3520 0.3742 0.1291
0.3357 0.3007 0.2721 0.2423 0.2508 0.2259 0.1873 0.1873 0.1822 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.91041145
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401660.77867275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.09633327
PAW double counting = 61767.64029342 -60145.10589777
entropy T*S EENTRO = 0.00680013
eigenvalues EBANDS = -2257.58462465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.48295105 eV
energy without entropy = -414.48975118 energy(sigma->0) = -414.48521776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12689
total energy-change (2. order) :-0.8197924E+00 (-0.4747733E-02)
number of electron 674.0000007 magnetization 3.8604100
augmentation part 200.0232466 magnetization 3.2898579
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.516664 electrons x Angstroem
Tr[quadrupol] -14426.072599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007809 eV
added-field ion interaction -32.295642 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34526E+00 rms(broyden)= 0.34526E+00
rms(prec ) = 0.42546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
17.7288 2.3242 2.3242 2.1025 2.1025 1.4466 1.2502 1.2502 0.8896 0.8896
0.6895 0.6895 0.5685 0.5685 0.5875 0.5875 0.3520 0.3520 0.4460 0.3667
0.1291 0.3098 0.2951 0.2511 0.2424 0.2261 0.2289 0.1873 0.1873 0.1824
0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.34877356
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401633.46323364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.08232611
PAW double counting = 61823.67578007 -60201.79972812
entropy T*S EENTRO = 0.00492583
eigenvalues EBANDS = -2274.48399306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30274341 eV
energy without entropy = -415.30766925 energy(sigma->0) = -415.30438536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11748
total energy-change (2. order) :-0.1799436E+00 (-0.2214622E-02)
number of electron 674.0000007 magnetization 2.9064766
augmentation part 200.0499477 magnetization 2.4138799
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.504567 electrons x Angstroem
Tr[quadrupol] -14425.573823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007448 eV
added-field ion interaction -37.561222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29585E+00 rms(broyden)= 0.29585E+00
rms(prec ) = 0.36941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3246
19.3954 2.2478 2.2478 2.2825 2.2825 1.3142 1.3142 1.3244 0.9737 0.9737
0.6892 0.6892 0.6448 0.6448 0.6131 0.5098 0.5098 0.3520 0.3520 0.3692
0.1291 0.3310 0.2978 0.2727 0.2503 0.2422 0.2260 0.1871 0.1869 0.1869
0.1814 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.08355491
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401622.14086522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.75940968
PAW double counting = 61841.22618613 -60219.65270614
entropy T*S EENTRO = 0.00535457
eigenvalues EBANDS = -2280.09602683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.48268706 eV
energy without entropy = -415.48804163 energy(sigma->0) = -415.48447191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11196
total energy-change (2. order) :-0.2386339E+00 (-0.1571330E-02)
number of electron 674.0000007 magnetization 1.9142383
augmentation part 200.0793568 magnetization 1.5789812
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.560409 electrons x Angstroem
Tr[quadrupol] -14426.153302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009188 eV
added-field ion interaction -26.669800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21616E+00 rms(broyden)= 0.21615E+00
rms(prec ) = 0.25730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3616
21.0294 2.4434 2.4434 2.1311 2.1311 1.4403 1.4403 1.3714 0.9819 0.9819
0.6894 0.6894 0.7075 0.7075 0.6613 0.5203 0.5203 0.3520 0.3520 0.3778
0.3683 0.1291 0.3042 0.3023 0.2259 0.2555 0.2422 0.2458 0.1873 0.1873
0.1822 0.1671 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.97323744
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401612.51633752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.37101195
PAW double counting = 61841.86299573 -60220.49104514
entropy T*S EENTRO = 0.00451170
eigenvalues EBANDS = -2300.25810093
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.72132094 eV
energy without entropy = -415.72583264 energy(sigma->0) = -415.72282484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10873
total energy-change (2. order) :-0.3038207E+00 (-0.1249294E-02)
number of electron 674.0000007 magnetization 1.6402022
augmentation part 200.1131220 magnetization 1.4961965
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.558232 electrons x Angstroem
Tr[quadrupol] -14426.121188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009117 eV
added-field ion interaction -19.903992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16636E+00 rms(broyden)= 0.16636E+00
rms(prec ) = 0.19542E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3537
21.4615 2.5528 2.5528 2.0798 2.0798 1.4563 1.4563 1.4519 0.9656 0.9656
0.6896 0.6896 0.7494 0.7494 0.6516 0.5107 0.5107 0.3520 0.3520 0.3949
0.3949 0.3720 0.1291 0.3061 0.2956 0.2260 0.2419 0.2498 0.2498 0.1873
0.1873 0.1824 0.1671 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.73911641
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401596.30547749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.91568624
PAW double counting = 61839.45862796 -60218.23316885
entropy T*S EENTRO = 0.00355870
eigenvalues EBANDS = -2322.93589044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02514162 eV
energy without entropy = -416.02870033 energy(sigma->0) = -416.02632786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.1362034E+00 (-0.3623604E-03)
number of electron 674.0000007 magnetization 1.2510907
augmentation part 200.1173619 magnetization 1.1611838
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.528747 electrons x Angstroem
Tr[quadrupol] -14425.417259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008179 eV
added-field ion interaction -29.895760 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16580E+00 rms(broyden)= 0.16580E+00
rms(prec ) = 0.20387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3602
22.0180 2.6668 2.6668 2.0618 2.0618 1.5929 1.4188 1.4188 0.9937 0.9937
0.6897 0.6897 0.8190 0.8190 0.5463 0.5463 0.5876 0.5297 0.5297 0.3520
0.3520 0.3667 0.1291 0.3250 0.2975 0.2852 0.2259 0.2497 0.2435 0.2413
0.1873 0.1873 0.1823 0.1677 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.74828682
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401588.61763734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.74499842
PAW double counting = 61842.54225996 -60221.33257871
entropy T*S EENTRO = 0.00359768
eigenvalues EBANDS = -2320.58267766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16134500 eV
energy without entropy = -416.16494267 energy(sigma->0) = -416.16254422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10936
total energy-change (2. order) :-0.2961509E-01 (-0.4819509E-03)
number of electron 674.0000007 magnetization 0.8971998
augmentation part 200.1271090 magnetization 0.8724062
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.495041 electrons x Angstroem
Tr[quadrupol] -14425.181998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007169 eV
added-field ion interaction -20.604907 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16190E+00 rms(broyden)= 0.16190E+00
rms(prec ) = 0.20109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3747
22.5758 2.7629 2.7629 2.0845 2.0845 1.7604 1.4260 1.4260 1.0561 1.0561
0.9325 0.9325 0.6895 0.6895 0.6434 0.6434 0.6136 0.5357 0.5357 0.3520
0.3520 0.3672 0.3672 0.1291 0.3087 0.2994 0.2600 0.2259 0.2489 0.2422
0.2373 0.1873 0.1873 0.1823 0.1675 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.04014941
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401572.19970673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.65404240
PAW double counting = 61842.74005753 -60221.51145278
entropy T*S EENTRO = 0.00309164
eigenvalues EBANDS = -2346.24954740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19096008 eV
energy without entropy = -416.19405172 energy(sigma->0) = -416.19199063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11872
total energy-change (2. order) :-0.6016888E-01 (-0.9068730E-03)
number of electron 674.0000007 magnetization 1.0737934
augmentation part 200.1562497 magnetization 1.0944746
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.424108 electrons x Angstroem
Tr[quadrupol] -14424.170934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005262 eV
added-field ion interaction -13.856364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12822E+00 rms(broyden)= 0.12822E+00
rms(prec ) = 0.15607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3681
22.6399 2.8394 2.8394 2.0954 2.0954 1.8349 1.5290 1.5290 1.1459 1.1459
0.9414 0.9414 0.6894 0.6894 0.6724 0.6724 0.6289 0.5276 0.5276 0.3520
0.3520 0.3998 0.3735 0.1291 0.3290 0.3064 0.2954 0.2522 0.2522 0.2423
0.2259 0.2353 0.1873 0.1873 0.1823 0.1675 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.79059901
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401542.11109460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.46804891
PAW double counting = 61842.28457828 -60221.09725427
entropy T*S EENTRO = 0.00310861
eigenvalues EBANDS = -2382.92152074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25112896 eV
energy without entropy = -416.25423757 energy(sigma->0) = -416.25216516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11642
total energy-change (2. order) :-0.1853539E+00 (-0.7018395E-03)
number of electron 674.0000007 magnetization 1.3550214
augmentation part 200.1803671 magnetization 1.3155515
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.342147 electrons x Angstroem
Tr[quadrupol] -14422.863122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003425 eV
added-field ion interaction -10.157710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87386E-01 rms(broyden)= 0.87383E-01
rms(prec ) = 0.10213E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3545
22.5547 3.2078 2.6434 2.0950 2.0950 1.9603 1.5882 1.5882 1.1870 1.1870
0.9492 0.9492 0.6894 0.6894 0.6826 0.6826 0.6252 0.5258 0.5258 0.4974
0.3520 0.3520 0.3688 0.3688 0.1291 0.3140 0.2970 0.2817 0.2490 0.2490
0.2415 0.2259 0.2290 0.1873 0.1873 0.1823 0.1675 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.49109031
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401511.64058102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.17730180
PAW double counting = 61851.13923483 -60230.02292529
entropy T*S EENTRO = 0.00234062
eigenvalues EBANDS = -2416.91535001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43648291 eV
energy without entropy = -416.43882353 energy(sigma->0) = -416.43726311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11782
total energy-change (2. order) :-0.1473292E+00 (-0.7100545E-03)
number of electron 674.0000007 magnetization 1.5984089
augmentation part 200.1950261 magnetization 1.4694474
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.252733 electrons x Angstroem
Tr[quadrupol] -14421.346013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001869 eV
added-field ion interaction -9.011278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67258E-01 rms(broyden)= 0.67254E-01
rms(prec ) = 0.73046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3433
22.5026 3.7919 2.0939 2.0939 2.2043 2.2043 1.5797 1.5797 1.2505 1.2505
0.9511 0.9511 0.6895 0.6895 0.7015 0.7015 0.6307 0.6307 0.5272 0.5272
0.3520 0.3520 0.4117 0.3669 0.3421 0.1291 0.3061 0.2983 0.2522 0.2502
0.2418 0.2259 0.2357 0.1873 0.1873 0.1675 0.1645 0.1822 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.63907893
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401480.08255977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.94682442
PAW double counting = 61863.98471682 -60242.91777566
entropy T*S EENTRO = 0.00228361
eigenvalues EBANDS = -2449.48878632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58381213 eV
energy without entropy = -416.58609574 energy(sigma->0) = -416.58457333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11843
total energy-change (2. order) :-0.5979563E-01 (-0.7264725E-03)
number of electron 674.0000007 magnetization 1.2996627
augmentation part 200.2105488 magnetization 1.0801276
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.150575 electrons x Angstroem
Tr[quadrupol] -14419.782279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000663 eV
added-field ion interaction -5.368826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56410E-01 rms(broyden)= 0.56406E-01
rms(prec ) = 0.57368E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3515
22.6912 3.8484 2.8133 2.1013 2.1013 1.7600 1.7600 1.6396 1.3348 1.3348
0.9559 0.9559 0.8592 0.8592 0.6895 0.6895 0.6570 0.6570 0.5253 0.5253
0.5526 0.3520 0.3520 0.3724 0.3724 0.1291 0.3161 0.3011 0.2927 0.2510
0.2510 0.2421 0.2259 0.2349 0.1873 0.1873 0.1823 0.1674 0.1645 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.28273629
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401446.50141422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.80805209
PAW double counting = 61878.46422957 -60257.44775217
entropy T*S EENTRO = 0.00180629
eigenvalues EBANDS = -2486.58367145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64360776 eV
energy without entropy = -416.64541405 energy(sigma->0) = -416.64420986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11177
total energy-change (2. order) :-0.5937468E-01 (-0.3890700E-03)
number of electron 674.0000007 magnetization 0.9189346
augmentation part 200.2265854 magnetization 0.7122337
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.085599 electrons x Angstroem
Tr[quadrupol] -14418.748126
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000214 eV
added-field ion interaction -2.285878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45449E-01 rms(broyden)= 0.45447E-01
rms(prec ) = 0.46708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3670
22.8042 4.2122 3.3218 2.1037 2.1037 1.9731 1.9731 1.6661 1.3086 1.3086
0.9326 0.9326 0.9338 0.9338 0.6895 0.6895 0.6724 0.6724 0.5913 0.5247
0.5247 0.3520 0.3520 0.4488 0.3683 0.3683 0.1291 0.3129 0.2964 0.2903
0.2503 0.2503 0.2421 0.2259 0.2347 0.1873 0.1873 0.1823 0.1675 0.1644
0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.36613280
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401423.03832040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69296845
PAW double counting = 61883.90155920 -60262.91840210
entropy T*S EENTRO = 0.00169915
eigenvalues EBANDS = -2513.04102538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70298244 eV
energy without entropy = -416.70468158 energy(sigma->0) = -416.70354882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11401
total energy-change (2. order) :-0.4270195E-01 (-0.4427903E-03)
number of electron 674.0000007 magnetization 0.6700203
augmentation part 200.2355580 magnetization 0.5083628
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.039334 electrons x Angstroem
Tr[quadrupol] -14417.814677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction -1.050391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37129E-01 rms(broyden)= 0.37128E-01
rms(prec ) = 0.38295E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4212
22.8346 6.8441 3.1627 2.1037 2.1037 2.2438 2.2438 1.4024 1.4024 1.3514
1.1178 0.9288 0.9288 0.6895 0.6895 0.8574 0.7382 0.6947 0.6947 0.5249
0.5249 0.5686 0.3520 0.3520 0.3775 0.3738 0.1291 0.3236 0.3046 0.2975
0.2742 0.2498 0.2498 0.2420 0.2259 0.2348 0.1873 0.1873 0.1823 0.1675
0.1644 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.60178915
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401403.89672396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61280446
PAW double counting = 61887.68762592 -60266.73104067
entropy T*S EENTRO = 0.00138961
eigenvalues EBANDS = -2533.35393474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74568439 eV
energy without entropy = -416.74707400 energy(sigma->0) = -416.74614759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12670
total energy-change (2. order) :-0.1127300E+00 (-0.1087516E-02)
number of electron 674.0000007 magnetization 0.2977572
augmentation part 200.2447119 magnetization 0.1660694
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.039560 electrons x Angstroem
Tr[quadrupol] -14416.185419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000046 eV
added-field ion interaction 1.056420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45639E-01 rms(broyden)= 0.45637E-01
rms(prec ) = 0.50520E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4465
23.2339 8.1487 2.7866 2.4872 2.4872 2.1036 2.1036 1.4587 1.4587 1.2213
1.0658 0.9462 0.9462 0.9402 0.9402 0.6895 0.6895 0.6606 0.6606 0.5841
0.5246 0.5246 0.5166 0.3520 0.3520 0.3727 0.3727 0.1291 0.3163 0.3044
0.2975 0.2688 0.2259 0.2420 0.2494 0.2494 0.2346 0.1873 0.1873 0.1823
0.1675 0.1644 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.70859940
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401371.44761998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45349740
PAW double counting = 61904.20486044 -60283.34753145
entropy T*S EENTRO = 0.00096877
eigenvalues EBANDS = -2567.76359482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85841440 eV
energy without entropy = -416.85938318 energy(sigma->0) = -416.85873733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11244
total energy-change (2. order) :-0.4890300E-01 (-0.2949432E-03)
number of electron 674.0000007 magnetization -0.0320749
augmentation part 200.2448992 magnetization -0.0835994
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.044956 electrons x Angstroem
Tr[quadrupol] -14415.912395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000059 eV
added-field ion interaction 2.944243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35874E-01 rms(broyden)= 0.35873E-01
rms(prec ) = 0.39117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4491
23.4875 8.6361 2.6845 2.6845 2.4490 2.1035 2.1035 1.5142 1.5142 1.1055
1.1055 1.0754 1.0754 0.9565 0.9565 0.6895 0.6895 0.6688 0.6688 0.5876
0.5876 0.5245 0.5245 0.3520 0.3520 0.3875 0.1291 0.3596 0.3534 0.3166
0.3038 0.2935 0.2657 0.2496 0.2496 0.2420 0.2259 0.2347 0.1873 0.1873
0.1823 0.1675 0.1644 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.59640946
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401365.83808234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39758293
PAW double counting = 61904.87637641 -60284.04303842
entropy T*S EENTRO = 0.00082264
eigenvalues EBANDS = -2575.22979393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90731741 eV
energy without entropy = -416.90814005 energy(sigma->0) = -416.90759162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11395
total energy-change (2. order) :-0.4245460E-01 (-0.2903474E-03)
number of electron 674.0000007 magnetization -0.1997705
augmentation part 200.2416537 magnetization -0.1727965
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.020312 electrons x Angstroem
Tr[quadrupol] -14415.978392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 1.693876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27354E-01 rms(broyden)= 0.27354E-01
rms(prec ) = 0.29410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4513
23.9407 7.1326 3.0013 1.9835 1.9835 2.1786 1.6598 1.6598 1.2505 1.2505
0.9295 0.9295 0.8157 0.8157 0.5605 0.5605 0.6075 0.6075 0.5917 0.5245
0.3967 0.3631 0.3631 0.3300 0.3300 0.1480 0.3017 0.2898 0.2722 0.2520
0.2491 0.2491 0.2352 0.2342 0.1835 0.1890 0.1873 0.1624 0.1684 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.34608968
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401367.85420422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36519279
PAW double counting = 61900.45497798 -60279.61569764
entropy T*S EENTRO = 0.00102563
eigenvalues EBANDS = -2571.97956207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94977201 eV
energy without entropy = -416.95079763 energy(sigma->0) = -416.95011388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11822
total energy-change (2. order) :-0.1644121E-01 (-0.3170996E-03)
number of electron 674.0000007 magnetization 0.0692646
augmentation part 200.2288246 magnetization 0.1447454
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.018525 electrons x Angstroem
Tr[quadrupol] -14416.520854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -1.047445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26732E-01 rms(broyden)= 0.26731E-01
rms(prec ) = 0.33877E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4460
23.5907 8.0055 3.0357 1.9942 1.9942 2.0548 1.5738 1.5738 1.6138 1.1060
1.1060 0.9339 0.9339 0.8176 0.5761 0.5761 0.5938 0.5938 0.5836 0.5549
0.4504 0.1277 0.3741 0.3741 0.3397 0.3397 0.1678 0.1637 0.1648 0.1830
0.1877 0.1877 0.3045 0.3045 0.3015 0.2800 0.2310 0.2345 0.2569 0.2502
0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.60477044
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401382.15079103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39691263
PAW double counting = 61889.64064951 -60268.72996005
entropy T*S EENTRO = 0.00147939
eigenvalues EBANDS = -2555.06167994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96621321 eV
energy without entropy = -416.96769260 energy(sigma->0) = -416.96670634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11278
total energy-change (2. order) :-0.4757726E-01 (-0.1642860E-03)
number of electron 674.0000007 magnetization 0.0726223
augmentation part 200.2195960 magnetization 0.0887153
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.020533 electrons x Angstroem
Tr[quadrupol] -14416.321854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -1.651033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15625E-01 rms(broyden)= 0.15624E-01
rms(prec ) = 0.18854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4552
23.5471 8.7974 3.0339 1.9853 1.9853 2.0431 2.0431 1.5226 1.5226 1.0804
1.0804 0.9327 0.9327 0.8415 0.7295 0.7295 0.5753 0.5753 0.6281 0.6281
0.5395 0.1321 0.3453 0.3453 0.3739 0.3739 0.3335 0.3272 0.3019 0.2925
0.1635 0.1678 0.1648 0.1832 0.1877 0.1877 0.2711 0.2501 0.2501 0.2463
0.2314 0.2344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.00118046
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401381.28095899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36946239
PAW double counting = 61890.18892288 -60269.24468112
entropy T*S EENTRO = 0.00123839
eigenvalues EBANDS = -2555.38136032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01379047 eV
energy without entropy = -417.01502886 energy(sigma->0) = -417.01420327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10894
total energy-change (2. order) :-0.3532777E-01 (-0.7646867E-04)
number of electron 674.0000007 magnetization 0.0262905
augmentation part 200.2157375 magnetization 0.0286705
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.031978 electrons x Angstroem
Tr[quadrupol] -14416.369263
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -1.808086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10373E-01 rms(broyden)= 0.10372E-01
rms(prec ) = 0.11281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4610
23.5672 9.4652 3.0377 1.9975 1.9975 2.1337 2.1337 1.5729 1.5729 1.2004
1.2004 0.9175 0.9175 0.9080 0.6789 0.6789 0.5670 0.5670 0.6540 0.6540
0.5195 0.5195 0.1447 0.3672 0.3672 0.3647 0.3363 0.3363 0.1629 0.1682
0.1648 0.1835 0.1877 0.1877 0.3051 0.2930 0.2874 0.2874 0.2314 0.2344
0.2529 0.2486 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.84410991
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401382.17169400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33844762
PAW double counting = 61888.97043421 -60268.01259688
entropy T*S EENTRO = 0.00114176
eigenvalues EBANDS = -2554.35136670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04911824 eV
energy without entropy = -417.05026001 energy(sigma->0) = -417.04949883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10910
total energy-change (2. order) :-0.3996875E-01 (-0.5217188E-04)
number of electron 674.0000007 magnetization 0.0292011
augmentation part 200.2165883 magnetization 0.0341728
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.042683 electrons x Angstroem
Tr[quadrupol] -14416.285539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction -3.432127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87423E-02 rms(broyden)= 0.87416E-02
rms(prec ) = 0.11667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4674
23.4814 10.1518 3.0186 2.3776 2.3776 1.9971 1.9971 1.5578 1.5578 1.2344
1.2344 0.9290 0.9290 0.8888 0.8225 0.6391 0.6391 0.5676 0.5676 0.6896
0.6151 0.5420 0.4217 0.1458 0.3702 0.3702 0.3382 0.3382 0.1628 0.1682
0.1648 0.1836 0.1877 0.1877 0.3226 0.3079 0.2999 0.2904 0.2774 0.2313
0.2343 0.2522 0.2483 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.22004522
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401381.93989580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29481706
PAW double counting = 61886.96391312 -60266.00241611
entropy T*S EENTRO = 0.00114751
eigenvalues EBANDS = -2552.95910383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08908699 eV
energy without entropy = -417.09023450 energy(sigma->0) = -417.08946949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10837
total energy-change (2. order) :-0.3431083E-01 (-0.3679843E-04)
number of electron 674.0000007 magnetization 0.0395830
augmentation part 200.2174664 magnetization 0.0426830
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.048949 electrons x Angstroem
Tr[quadrupol] -14416.295789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction -2.913678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10026E-01 rms(broyden)= 0.10026E-01
rms(prec ) = 0.15248E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3685
20.4969 7.8741 2.6823 1.7791 1.7791 2.2236 2.0464 1.4180 1.1518 1.1518
0.7314 0.7314 0.8185 0.7799 0.7799 0.6392 0.5381 0.5381 0.5835 0.5485
0.5485 0.4357 0.3641 0.3641 0.3208 0.3122 0.2966 0.2966 0.2882 0.1610
0.1627 0.1650 0.2094 0.1794 0.1828 0.1852 0.2321 0.2520 0.2459 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.73847730
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401381.35535209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25814851
PAW double counting = 61885.84854771 -60264.88654929
entropy T*S EENTRO = 0.00121157
eigenvalues EBANDS = -2554.06028737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12339782 eV
energy without entropy = -417.12460939 energy(sigma->0) = -417.12380168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10076
total energy-change (2. order) : 0.3617781E-02 (-0.9094381E-05)
number of electron 674.0000007 magnetization -0.0324242
augmentation part 200.2179382 magnetization -0.0325356
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.048319 electrons x Angstroem
Tr[quadrupol] -14416.348620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000068 eV
added-field ion interaction -2.299477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48377E-02 rms(broyden)= 0.48371E-02
rms(prec ) = 0.54575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3784
20.5850 8.5487 2.6795 1.7078 1.7078 2.3268 2.0725 1.5383 1.3166 1.3166
0.7554 0.7554 0.8122 0.8122 0.8317 0.7136 0.5266 0.5266 0.5573 0.5573
0.5781 0.4542 0.4314 0.1310 0.3658 0.3658 0.1649 0.1638 0.1684 0.1824
0.1866 0.2086 0.3169 0.3086 0.2965 0.2882 0.2756 0.2341 0.2503 0.2474
0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.35268034
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401382.13905857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26476522
PAW double counting = 61887.23687522 -60266.28550371
entropy T*S EENTRO = 0.00128314
eigenvalues EBANDS = -2553.88322752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11978004 eV
energy without entropy = -417.12106319 energy(sigma->0) = -417.12020776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11172
total energy-change (2. order) :-0.2651944E-01 (-0.2531744E-04)
number of electron 674.0000007 magnetization -0.0729068
augmentation part 200.2179548 magnetization -0.0624233
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.057227 electrons x Angstroem
Tr[quadrupol] -14416.305079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000096 eV
added-field ion interaction -4.089348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45247E-02 rms(broyden)= 0.45243E-02
rms(prec ) = 0.48522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3898
20.6944 9.0576 2.5753 2.5753 1.7631 1.7631 2.1044 1.9104 1.2322 1.2322
1.0212 0.7690 0.7690 0.7814 0.7814 0.7698 0.6766 0.5335 0.5335 0.5617
0.5617 0.5701 0.4193 0.1216 0.3684 0.3684 0.1639 0.1649 0.1682 0.1824
0.1866 0.2083 0.3273 0.3138 0.3058 0.2954 0.2879 0.2735 0.2340 0.2519
0.2470 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.56278154
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401383.16757619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23815294
PAW double counting = 61886.43865603 -60265.49527731
entropy T*S EENTRO = 0.00129096
eigenvalues EBANDS = -2551.05673330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14629948 eV
energy without entropy = -417.14759044 energy(sigma->0) = -417.14672980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9981
total energy-change (2. order) :-0.8715837E-02 (-0.1505897E-04)
number of electron 674.0000007 magnetization -0.0294174
augmentation part 200.2187064 magnetization -0.0116824
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.066658 electrons x Angstroem
Tr[quadrupol] -14416.345776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000130 eV
added-field ion interaction -4.564431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48170E-02 rms(broyden)= 0.48167E-02
rms(prec ) = 0.52485E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3947
20.6268 9.3784 2.7678 2.7678 1.7119 1.7119 2.1113 2.0707 1.3443 1.3443
0.9185 0.9185 0.9256 0.7625 0.7625 0.7561 0.7245 0.5696 0.5696 0.5782
0.4784 0.4784 0.4848 0.4848 0.1314 0.3729 0.3629 0.1650 0.1639 0.1684
0.1824 0.1868 0.2083 0.3243 0.3155 0.3070 0.2966 0.2879 0.2722 0.2339
0.2524 0.2471 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.08766447
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401384.12812747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22851699
PAW double counting = 61885.63761739 -60264.70092714
entropy T*S EENTRO = 0.00132962
eigenvalues EBANDS = -2549.61349503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15501532 eV
energy without entropy = -417.15634494 energy(sigma->0) = -417.15545852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8811
total energy-change (2. order) :-0.2397726E-02 (-0.6694891E-05)
number of electron 674.0000007 magnetization 0.0096748
augmentation part 200.2182208 magnetization 0.0188410
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.072328 electrons x Angstroem
Tr[quadrupol] -14416.483276
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000153 eV
added-field ion interaction -2.794692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27343E-02 rms(broyden)= 0.27340E-02
rms(prec ) = 0.36180E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4039
20.4392 9.9804 3.2367 2.7892 1.7035 1.7035 2.1516 2.0712 1.4717 1.4717
1.0193 1.0193 0.7534 0.7534 0.8580 0.7086 0.7086 0.6194 0.6194 0.6429
0.4817 0.4817 0.5434 0.4541 0.1295 0.3959 0.3665 0.3665 0.1640 0.1650
0.1681 0.1823 0.1868 0.2083 0.3199 0.3122 0.2981 0.2870 0.2870 0.2713
0.2339 0.2514 0.2472 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.85737992
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401385.07816236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22868514
PAW double counting = 61885.62037866 -60264.68313734
entropy T*S EENTRO = 0.00132585
eigenvalues EBANDS = -2550.43628876
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15741304 eV
energy without entropy = -417.15873889 energy(sigma->0) = -417.15785499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7868
total energy-change (2. order) :-0.9757416E-03 (-0.3522203E-05)
number of electron 674.0000007 magnetization 0.0103828
augmentation part 200.2176330 magnetization 0.0109735
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.074343 electrons x Angstroem
Tr[quadrupol] -14416.557741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000162 eV
added-field ion interaction -1.985299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17015E-02 rms(broyden)= 0.17010E-02
rms(prec ) = 0.18287E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3162
14.5871 10.5088 3.1400 2.4834 2.1376 1.8073 1.8073 1.3704 1.3704 1.0665
1.0665 0.9581 0.7029 0.7029 0.7175 0.5697 0.5697 0.6225 0.5980 0.4501
0.4501 0.0803 0.4645 0.3902 0.3641 0.1638 0.1648 0.1678 0.1874 0.1823
0.3383 0.3165 0.3069 0.2982 0.2859 0.2322 0.2716 0.2489 0.2489 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.66676469
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401385.91029970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23010116
PAW double counting = 61885.60123243 -60264.66076345
entropy T*S EENTRO = 0.00132592
eigenvalues EBANDS = -2550.41915568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15838878 eV
energy without entropy = -417.15971471 energy(sigma->0) = -417.15883076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6796
total energy-change (2. order) :-0.5083795E-03 (-0.1239159E-05)
number of electron 674.0000007 magnetization 0.0055673
augmentation part 200.2177570 magnetization 0.0045276
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.075368 electrons x Angstroem
Tr[quadrupol] -14416.578909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000166 eV
added-field ion interaction -2.012676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13966E-02 rms(broyden)= 0.13963E-02
rms(prec ) = 0.16762E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3309
14.9350 11.2513 3.2021 2.5337 2.1298 1.8327 1.8327 1.3231 1.3231 1.1410
1.1410 0.9614 0.7364 0.7364 0.7235 0.7235 0.5871 0.5871 0.5940 0.4476
0.4476 0.0701 0.4656 0.4468 0.3823 0.3643 0.1637 0.1648 0.1678 0.1874
0.1823 0.2322 0.2490 0.2490 0.2479 0.3280 0.3159 0.2720 0.2858 0.3039
0.2973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.63938307
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401386.32951840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22996087
PAW double counting = 61885.37571235 -60264.43246688
entropy T*S EENTRO = 0.00131996
eigenvalues EBANDS = -2549.97569397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15889716 eV
energy without entropy = -417.16021712 energy(sigma->0) = -417.15933715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6412
total energy-change (2. order) :-0.2579631E-03 (-0.5621622E-06)
number of electron 674.0000007 magnetization 0.0095384
augmentation part 200.2179140 magnetization 0.0088704
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.076352 electrons x Angstroem
Tr[quadrupol] -14416.591961
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000171 eV
added-field ion interaction -2.038951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74033E-03 rms(broyden)= 0.73971E-03
rms(prec ) = 0.86466E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3446
15.1326 11.7108 3.2576 2.5666 2.1328 2.0229 2.0229 1.3440 1.3440 1.2135
1.2135 0.9501 0.7302 0.7302 0.8520 0.7249 0.5936 0.5936 0.5536 0.5536
0.4781 0.4781 0.0754 0.4631 0.3976 0.3593 0.3569 0.1875 0.1823 0.1637
0.1648 0.1677 0.3228 0.3090 0.3035 0.2928 0.2324 0.2791 0.2719 0.2491
0.2491 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.61310426
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401386.56383898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22978938
PAW double counting = 61885.25020528 -60264.30571466
entropy T*S EENTRO = 0.00131526
eigenvalues EBANDS = -2549.71642151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15915513 eV
energy without entropy = -417.16047039 energy(sigma->0) = -417.15959355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5626
total energy-change (2. order) :-0.2166704E-03 (-0.5315025E-06)
number of electron 674.0000007 magnetization 0.0038265
augmentation part 200.2178697 magnetization 0.0021377
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.077488 electrons x Angstroem
Tr[quadrupol] -14416.596525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000176 eV
added-field ion interaction -2.300485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10590E-02 rms(broyden)= 0.10585E-02
rms(prec ) = 0.14193E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3432
15.4579 11.6705 3.5033 2.5611 2.1663 2.0216 2.0216 1.3650 1.3650 1.2275
1.2275 0.9580 0.9580 0.7466 0.7466 0.6979 0.6979 0.5499 0.5499 0.0715
0.5564 0.5564 0.4699 0.4699 0.4678 0.3827 0.3624 0.1638 0.1648 0.1677
0.1872 0.1823 0.3392 0.3174 0.3058 0.2984 0.2324 0.2493 0.2493 0.2469
0.2823 0.2690 0.2734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.35156436
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401386.89979114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23025039
PAW double counting = 61885.28458009 -60264.33874885
entropy T*S EENTRO = 0.00131664
eigenvalues EBANDS = -2549.12094911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15937180 eV
energy without entropy = -417.16068843 energy(sigma->0) = -417.15981067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4873
total energy-change (2. order) :-0.1534517E-03 (-0.3447460E-06)
number of electron 674.0000007 magnetization -0.0034942
augmentation part 200.2178746 magnetization -0.0040674
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.078835 electrons x Angstroem
Tr[quadrupol] -14416.605830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000182 eV
added-field ion interaction -2.575688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86995E-03 rms(broyden)= 0.86946E-03
rms(prec ) = 0.12430E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3668
16.6755 11.5057 3.8386 2.5821 2.2243 2.0089 1.8139 1.8139 1.2806 1.2806
1.1506 1.1506 0.9605 0.7468 0.7468 0.7678 0.7678 0.5763 0.5763 0.5962
0.5962 0.4601 0.4601 0.0704 0.4662 0.3938 0.3624 0.3624 0.1638 0.1648
0.1676 0.1873 0.1823 0.3292 0.3141 0.3053 0.2963 0.2324 0.2816 0.2491
0.2491 0.2468 0.2632 0.2724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.07635528
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401387.31250582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23067573
PAW double counting = 61885.31565881 -60264.36962582
entropy T*S EENTRO = 0.00131441
eigenvalues EBANDS = -2548.43380368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15952525 eV
energy without entropy = -417.16083965 energy(sigma->0) = -417.15996338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4892
total energy-change (2. order) :-0.1075539E-03 (-0.2630665E-06)
number of electron 674.0000007 magnetization -0.0037842
augmentation part 200.2178759 magnetization -0.0029780
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.079974 electrons x Angstroem
Tr[quadrupol] -14416.599595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000187 eV
added-field ion interaction -3.090121 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70169E-03 rms(broyden)= 0.70108E-03
rms(prec ) = 0.97241E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3029
11.8071 11.4297 4.0249 2.2896 2.2896 2.0913 1.8332 1.4948 1.1449 1.1449
0.8893 0.8893 0.9228 0.5526 0.5526 0.7015 0.7015 0.6693 0.5951 0.5951
0.0597 0.4482 0.4286 0.4066 0.1816 0.1685 0.1640 0.1648 0.3621 0.3582
0.2322 0.3178 0.3134 0.3023 0.2882 0.2811 0.2703 0.2536 0.2475 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.56191721
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401387.65771328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23102539
PAW double counting = 61885.34058339 -60264.39471007
entropy T*S EENTRO = 0.00131810
eigenvalues EBANDS = -2547.57445938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15963280 eV
energy without entropy = -417.16095090 energy(sigma->0) = -417.16007217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3765
total energy-change (2. order) :-0.5036186E-04 (-0.1370781E-06)
number of electron 674.0000007 magnetization -0.0009202
augmentation part 200.2178904 magnetization -0.0001964
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.080465 electrons x Angstroem
Tr[quadrupol] -14416.596078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000189 eV
added-field ion interaction -3.349168 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46035E-03 rms(broyden)= 0.45944E-03
rms(prec ) = 0.62198E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2967
11.6432 11.6432 4.1020 2.3512 2.3512 2.1546 1.8338 1.4948 1.2093 1.2093
0.9295 0.9295 0.9078 0.7556 0.7556 0.5253 0.5253 0.6331 0.6331 0.5988
0.5988 0.0564 0.4358 0.4060 0.3767 0.3597 0.1816 0.1683 0.1648 0.1640
0.3303 0.3131 0.3131 0.2321 0.2945 0.2893 0.2798 0.2704 0.2477 0.2477
0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.30286825
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401387.83478471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23125099
PAW double counting = 61885.33291670 -60264.38703690
entropy T*S EENTRO = 0.00131924
eigenvalues EBANDS = -2547.13862257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15968316 eV
energy without entropy = -417.16100240 energy(sigma->0) = -417.16012291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3488
total energy-change (2. order) :-0.2885947E-04 (-0.9270628E-07)
number of electron 674.0000007 magnetization 0.0014708
augmentation part 200.2178293 magnetization 0.0016143
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.080855 electrons x Angstroem
Tr[quadrupol] -14416.591700
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000191 eV
added-field ion interaction -3.606658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24928E-03 rms(broyden)= 0.24761E-03
rms(prec ) = 0.31774E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3033
11.9731 11.9731 4.2093 2.4267 2.4267 2.2214 1.8453 1.4683 1.2343 1.2343
0.9219 0.9219 0.9290 0.9290 0.0503 0.5240 0.5240 0.6987 0.6639 0.6639
0.6093 0.6093 0.4262 0.4160 0.1816 0.1680 0.1640 0.1648 0.3801 0.3683
0.3521 0.2322 0.3262 0.3127 0.3127 0.2477 0.2477 0.2506 0.2701 0.2791
0.2877 0.2923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.04537607
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401388.01142347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23166871
PAW double counting = 61885.38007825 -60264.43429882
entropy T*S EENTRO = 0.00132034
eigenvalues EBANDS = -2546.70483894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15971202 eV
energy without entropy = -417.16103236 energy(sigma->0) = -417.16015213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3303
total energy-change (2. order) :-0.1363245E-04 (-0.6612121E-07)
number of electron 674.0000007 magnetization 0.0008782
augmentation part 200.2178030 magnetization 0.0006301
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.081250 electrons x Angstroem
Tr[quadrupol] -14416.586366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000193 eV
added-field ion interaction -3.866672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26552E-03 rms(broyden)= 0.26396E-03
rms(prec ) = 0.32018E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3108
12.1394 12.1394 4.3280 2.4772 2.4772 2.2286 2.0084 1.4318 1.4318 1.2135
1.2135 0.9374 0.9374 0.9142 0.7176 0.7176 0.5238 0.5238 0.6655 0.5735
0.5735 0.6073 0.0499 0.4499 0.4039 0.3715 0.3653 0.1813 0.1682 0.1643
0.1648 0.1987 0.3287 0.3123 0.3123 0.2326 0.2932 0.2882 0.2806 0.2473
0.2492 0.2529 0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.78535990
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401388.16219441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23198280
PAW double counting = 61885.39913240 -60264.45353369
entropy T*S EENTRO = 0.00131868
eigenvalues EBANDS = -2546.29419718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15972566 eV
energy without entropy = -417.16104433 energy(sigma->0) = -417.16016521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3171
total energy-change (2. order) :-0.2564574E-04 (-0.5134569E-07)
number of electron 674.0000007 magnetization -0.0001418
augmentation part 200.2178027 magnetization -0.0002190
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.081708 electrons x Angstroem
Tr[quadrupol] -14416.568702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000195 eV
added-field ion interaction -4.376059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17467E-03 rms(broyden)= 0.17230E-03
rms(prec ) = 0.21194E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3205
12.2794 12.2794 4.5842 2.7365 2.5161 2.2741 2.1454 1.5070 1.5070 1.2830
1.2830 0.9223 0.9223 0.9044 0.7638 0.7384 0.5237 0.5237 0.6410 0.6410
0.5678 0.5678 0.0499 0.4889 0.4082 0.4082 0.3744 0.1820 0.1749 0.1681
0.1640 0.1647 0.3557 0.2326 0.3223 0.3123 0.3098 0.2910 0.2873 0.2794
0.2707 0.2465 0.2495 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.27597160
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401388.30200167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23212352
PAW double counting = 61885.37412393 -60264.42876618
entropy T*S EENTRO = 0.00132201
eigenvalues EBANDS = -2545.64493034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15975130 eV
energy without entropy = -417.16107331 energy(sigma->0) = -417.16019197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1570305E-04 (-0.4322481E-07)
number of electron 674.0000007 magnetization -0.0002453
augmentation part 200.2178271 magnetization -0.0001160
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.082061 electrons x Angstroem
Tr[quadrupol] -14416.548704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000197 eV
added-field ion interaction -4.884604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10299E-03 rms(broyden)= 0.98919E-04
rms(prec ) = 0.13692E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2387
10.4504 9.3234 3.8031 2.8452 2.4482 2.0685 1.8042 1.5807 1.5807 1.2471
0.9500 0.9185 0.9185 0.7366 0.6688 0.6688 0.0474 0.5847 0.5418 0.5418
0.4947 0.1726 0.1686 0.1636 0.1648 0.4211 0.3905 0.3905 0.3574 0.3507
0.2310 0.2458 0.2494 0.2528 0.3192 0.3117 0.2732 0.2918 0.2850 0.2850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.76742414
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401388.39481143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23217076
PAW double counting = 61885.34301794 -60264.39779515
entropy T*S EENTRO = 0.00132137
eigenvalues EBANDS = -2545.04350048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15976700 eV
energy without entropy = -417.16108838 energy(sigma->0) = -417.16020746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2769
total energy-change (2. order) :-0.5954163E-05 (-0.2416270E-07)
number of electron 674.0000007 magnetization -0.0002453
augmentation part 200.2178271 magnetization -0.0001160
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.081666 electrons x Angstroem
Tr[quadrupol] -14416.674455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000195 eV
added-field ion interaction -2.424505 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.22752524
Ewald energy TEWEN = 351489.38177253
-Hartree energ DENC = -401388.42750757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23216118
PAW double counting = 61885.32819352 -60264.38303389
entropy T*S EENTRO = 0.00132373
eigenvalues EBANDS = -2547.47084101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15977296 eV
energy without entropy = -417.16109669 energy(sigma->0) = -417.16021420
--------------------------------------------------------------------------------------------------------
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 -73.8553 2 -73.8542 3 -73.8584 4 -73.8489 5 -73.8515
6 -73.8339 7 -73.8524 8 -73.8486 9 -73.8426 10 -73.8486
11 -73.8532 12 -73.8528 13 -73.8400 14 -73.8491 15 -73.8493
16 -73.8347 17 -74.3796 18 -74.3697 19 -74.3809 20 -74.3677
21 -74.3746 22 -74.3702 23 -74.3680 24 -74.3556 25 -74.3749
26 -74.3789 27 -74.3681 28 -74.3609 29 -74.3874 30 -74.3837
31 -74.3519 32 -74.3847 33 -74.3774 34 -74.3550 35 -74.4048
36 -74.3754 37 -74.3648 38 -74.3734 39 -74.3701 40 -74.3726
41 -74.3680 42 -74.3776 43 -74.3724 44 -74.3667 45 -74.3612
46 -74.3735 47 -74.3739 48 -74.3636 49 -73.9365 50 -73.8309
51 -74.0595 52 -73.8400 53 -73.8384 54 -73.8647 55 -73.8459
56 -73.8772 57 -73.8382 58 -73.8452 59 -73.8610 60 -73.8649
61 -73.8759 62 -73.8439 63 -73.8840 64 -73.8744 65 -43.0128
66 -40.9185 67 -39.9655 68 -40.5078 69 -77.9179 70 -76.8832
71 -76.4290 72 -76.3390 73 -94.7129
E-fermi : -0.1980 XC(G=0): -5.1635 alpha+bet : -5.3874
Fermi energy: -0.1979810893
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4318 1.00000
2 -22.6648 1.00000
3 -21.3468 1.00000
4 -20.8547 1.00000
5 -10.9030 1.00000
6 -10.3603 1.00000
7 -9.8127 1.00000
8 -9.3176 1.00000
9 -8.4433 1.00000
10 -7.9838 1.00000
11 -7.9759 1.00000
12 -7.9741 1.00000
13 -7.9720 1.00000
14 -7.9707 1.00000
15 -7.9660 1.00000
16 -7.5990 1.00000
17 -7.3247 1.00000
18 -7.2820 1.00000
19 -7.0525 1.00000
20 -7.0432 1.00000
21 -7.0395 1.00000
22 -6.9225 1.00000
23 -6.9015 1.00000
24 -6.8985 1.00000
25 -6.8969 1.00000
26 -6.8778 1.00000
27 -6.8744 1.00000
28 -6.8718 1.00000
29 -6.8691 1.00000
30 -6.8676 1.00000
31 -6.7139 1.00000
32 -6.5022 1.00000
33 -6.4533 1.00000
34 -6.4376 1.00000
35 -6.4360 1.00000
36 -6.4187 1.00000
37 -6.1537 1.00000
38 -6.1356 1.00000
39 -6.1335 1.00000
40 -6.1332 1.00000
41 -6.1314 1.00000
42 -6.1294 1.00000
43 -6.1290 1.00000
44 -6.1281 1.00000
45 -6.1244 1.00000
46 -6.1233 1.00000
47 -6.1206 1.00000
48 -6.1185 1.00000
49 -6.1175 1.00000
50 -6.1159 1.00000
51 -6.1131 1.00000
52 -6.0272 1.00000
53 -6.0192 1.00000
54 -6.0187 1.00000
55 -5.9839 1.00000
56 -5.9756 1.00000
57 -5.9686 1.00000
58 -5.9626 1.00000
59 -5.9621 1.00000
60 -5.9599 1.00000
61 -5.8420 1.00000
62 -5.7760 1.00000
63 -5.7687 1.00000
64 -5.7654 1.00000
65 -5.7633 1.00000
66 -5.7591 1.00000
67 -5.6743 1.00000
68 -5.6473 1.00000
69 -5.6450 1.00000
70 -5.6442 1.00000
71 -5.6410 1.00000
72 -5.6406 1.00000
73 -5.5870 1.00000
74 -5.2950 1.00000
75 -5.2935 1.00000
76 -5.2921 1.00000
77 -5.2891 1.00000
78 -5.2884 1.00000
79 -5.2865 1.00000
80 -5.2001 1.00000
81 -5.1891 1.00000
82 -5.1860 1.00000
83 -5.1478 1.00000
84 -5.1314 1.00000
85 -5.1305 1.00000
86 -5.1278 1.00000
87 -5.1259 1.00000
88 -5.0941 1.00000
89 -5.0922 1.00000
90 -5.0898 1.00000
91 -5.0883 1.00000
92 -5.0839 1.00000
93 -5.0829 1.00000
94 -5.0817 1.00000
95 -4.7521 1.00000
96 -4.6936 1.00000
97 -4.6766 1.00000
98 -4.6722 1.00000
99 -4.6681 1.00000
100 -4.6643 1.00000
101 -4.6463 1.00000
102 -4.6306 1.00000
103 -4.6299 1.00000
104 -4.6281 1.00000
105 -4.6235 1.00000
106 -4.6195 1.00000
107 -4.6171 1.00000
108 -4.6158 1.00000
109 -4.6142 1.00000
110 -4.6102 1.00000
111 -4.6076 1.00000
112 -4.6023 1.00000
113 -4.5296 1.00000
114 -4.4889 1.00000
115 -4.4876 1.00000
116 -4.4845 1.00000
117 -4.4801 1.00000
118 -4.4748 1.00000
119 -4.4082 1.00000
120 -4.2833 1.00000
121 -4.2030 1.00000
122 -4.1994 1.00000
123 -4.1931 1.00000
124 -4.1889 1.00000
125 -4.1866 1.00000
126 -4.1846 1.00000
127 -4.1821 1.00000
128 -4.1776 1.00000
129 -4.1092 1.00000
130 -4.1069 1.00000
131 -4.0985 1.00000
132 -4.0607 1.00000
133 -4.0540 1.00000
134 -4.0398 1.00000
135 -4.0339 1.00000
136 -4.0324 1.00000
137 -4.0292 1.00000
138 -4.0277 1.00000
139 -3.9710 1.00000
140 -3.8938 1.00000
141 -3.8877 1.00000
142 -3.8826 1.00000
143 -3.8821 1.00000
144 -3.8799 1.00000
145 -3.8741 1.00000
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148 -3.8443 1.00000
149 -3.7632 1.00000
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160 -3.5657 1.00000
161 -3.4103 1.00000
162 -3.4023 1.00000
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164 -3.4001 1.00000
165 -3.3964 1.00000
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167 -3.3147 1.00000
168 -3.3055 1.00000
169 -3.3001 1.00000
170 -3.2986 1.00000
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174 -3.2741 1.00000
175 -3.2316 1.00000
176 -3.2281 1.00000
177 -3.2183 1.00000
178 -3.2152 1.00000
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180 -3.2095 1.00000
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183 -3.2031 1.00000
184 -3.2027 1.00000
185 -3.2007 1.00000
186 -3.1995 1.00000
187 -3.1983 1.00000
188 -3.1966 1.00000
189 -3.1945 1.00000
190 -3.1903 1.00000
191 -3.1888 1.00000
192 -3.1869 1.00000
193 -3.1859 1.00000
194 -3.1820 1.00000
195 -3.1507 1.00000
196 -3.0733 1.00000
197 -3.0681 1.00000
198 -3.0636 1.00000
199 -3.0612 1.00000
200 -3.0574 1.00000
201 -3.0510 1.00000
202 -3.0133 1.00000
203 -3.0085 1.00000
204 -3.0015 1.00000
205 -2.9909 1.00000
206 -2.9873 1.00000
207 -2.9744 1.00000
208 -2.9321 1.00000
209 -2.9131 1.00000
210 -2.9113 1.00000
211 -2.9000 1.00000
212 -2.8833 1.00000
213 -2.8792 1.00000
214 -2.8727 1.00000
215 -2.8678 1.00000
216 -2.8640 1.00000
217 -2.7011 1.00000
218 -2.5060 1.00000
219 -2.5000 1.00000
220 -2.4964 1.00000
221 -2.4948 1.00000
222 -2.4933 1.00000
223 -2.4870 1.00000
224 -2.4276 1.00000
225 -2.4242 1.00000
226 -2.4220 1.00000
227 -2.4206 1.00000
228 -2.4199 1.00000
229 -2.4172 1.00000
230 -2.3690 1.00000
231 -2.3661 1.00000
232 -2.3622 1.00000
233 -2.3367 1.00000
234 -2.3115 1.00000
235 -2.2884 1.00000
236 -2.2776 1.00000
237 -2.2277 1.00000
238 -2.2232 1.00000
239 -2.2205 1.00000
240 -2.2167 1.00000
241 -2.2155 1.00000
242 -2.2029 1.00000
243 -2.1392 1.00000
244 -2.1337 1.00000
245 -2.1318 1.00000
246 -2.1289 1.00000
247 -2.0908 1.00000
248 -2.0261 1.00000
249 -1.8557 1.00000
250 -1.8447 1.00000
251 -1.8400 1.00000
252 -1.8257 1.00000
253 -1.8232 1.00000
254 -1.8223 1.00000
255 -1.7935 1.00000
256 -1.7757 1.00000
257 -1.7744 1.00000
258 -1.7546 1.00000
259 -1.7508 1.00000
260 -1.7478 1.00000
261 -1.7452 1.00000
262 -1.7397 1.00000
263 -1.7224 1.00000
264 -1.7186 1.00000
265 -1.7174 1.00000
266 -1.7154 1.00000
267 -1.7121 1.00000
268 -1.7048 1.00000
269 -1.5548 1.00000
270 -1.5464 1.00000
271 -1.5445 1.00000
272 -1.5355 1.00000
273 -1.5233 1.00000
274 -1.5207 1.00000
275 -1.4955 1.00000
276 -1.4856 1.00000
277 -1.4796 1.00000
278 -1.4748 1.00000
279 -1.4630 1.00000
280 -1.4422 1.00000
281 -1.4252 1.00000
282 -1.4239 1.00000
283 -1.4212 1.00000
284 -1.4140 1.00000
285 -1.3911 1.00000
286 -1.3839 1.00000
287 -1.3826 1.00000
288 -1.2756 1.00000
289 -1.2671 1.00000
290 -1.2576 1.00000
291 -1.2545 1.00000
292 -1.2524 1.00000
293 -1.2485 1.00000
294 -1.2377 1.00000
295 -1.1579 1.00000
296 -1.1502 1.00000
297 -1.1463 1.00000
298 -0.9692 1.00000
299 -0.9607 1.00000
300 -0.9245 1.00000
301 -0.7597 1.00000
302 -0.7523 1.00000
303 -0.7403 1.00000
304 -0.7359 1.00000
305 -0.7338 1.00000
306 -0.7305 1.00000
307 -0.6779 1.00000
308 -0.6744 1.00000
309 -0.6264 1.00000
310 -0.5451 1.00000
311 -0.5353 1.00000
312 -0.5313 1.00000
313 -0.5267 1.00000
314 -0.5122 1.00000
315 -0.4706 1.00000
316 -0.4206 1.00000
317 -0.4129 1.00000
318 -0.3656 1.00001
319 -0.3344 1.00040
320 -0.3299 1.00061
321 -0.3276 1.00076
322 -0.2260 0.90153
323 -0.2172 0.79974
324 -0.1720 0.11981
325 -0.1691 0.09012
326 -0.1604 0.02330
327 -0.1594 0.01754
328 -0.1565 0.00268
329 -0.1550 -0.00373
330 -0.1522 -0.01404
331 -0.1502 -0.01980
332 -0.1491 -0.02276
333 -0.1478 -0.02547
334 -0.1433 -0.03227
335 -0.1289 -0.03245
336 -0.1063 -0.01314
337 -0.1045 -0.01193
338 -0.1016 -0.01001
339 0.0407 -0.00000
340 0.0617 -0.00000
341 0.0657 -0.00000
342 0.0697 -0.00000
343 0.0795 -0.00000
344 0.0815 -0.00000
345 0.0820 -0.00000
346 0.0916 -0.00000
347 0.0967 -0.00000
348 0.0996 -0.00000
349 0.1022 -0.00000
350 0.1057 -0.00000
351 0.1086 -0.00000
352 0.1218 -0.00000
353 0.2208 -0.00000
354 0.3747 -0.00000
355 0.3792 -0.00000
356 0.3869 -0.00000
357 0.4122 -0.00000
358 0.4128 -0.00000
359 0.4146 -0.00000
360 0.4946 -0.00000
361 0.7376 -0.00000
362 0.7464 -0.00000
363 0.7853 -0.00000
364 1.3355 0.00000
365 1.8605 0.00000
366 1.8625 0.00000
367 1.8653 0.00000
368 1.8667 0.00000
369 1.8672 0.00000
370 1.8679 0.00000
371 2.1236 0.00000
372 2.1488 0.00000
373 2.1723 0.00000
374 2.1825 0.00000
375 2.1901 0.00000
376 2.1967 0.00000
377 2.2047 0.00000
378 2.2142 0.00000
379 2.3403 0.00000
380 2.3911 0.00000
381 2.3931 0.00000
382 2.4025 0.00000
383 2.4069 0.00000
384 2.4157 0.00000
385 2.4565 0.00000
386 2.5348 0.00000
387 2.5433 0.00000
388 2.5632 0.00000
389 2.8727 0.00000
390 2.8749 0.00000
391 2.8892 0.00000
392 3.4724 0.00000
393 3.5046 0.00000
394 3.5101 0.00000
395 3.5164 0.00000
396 3.5424 0.00000
397 3.6040 0.00000
398 4.2624 0.00000
399 4.3375 0.00000
400 4.4038 0.00000
401 4.4801 0.00000
402 4.4981 0.00000
403 4.5926 0.00000
404 4.7647 0.00000
405 5.1032 0.00000
406 5.2545 0.00000
407 5.2902 0.00000
408 5.3481 0.00000
409 5.3596 0.00000
410 5.3840 0.00000
411 5.4481 0.00000
412 5.4585 0.00000
413 5.4954 0.00000
414 5.5754 0.00000
415 5.7044 0.00000
416 5.8130 0.00000
417 5.8656 0.00000
418 5.8886 0.00000
419 5.9133 0.00000
420 5.9982 0.00000
421 6.0240 0.00000
422 6.0347 0.00000
423 6.1472 0.00000
424 6.2986 0.00000
425 6.3140 0.00000
426 6.3970 0.00000
427 6.4156 0.00000
428 6.4436 0.00000
429 6.4784 0.00000
430 6.5994 0.00000
431 6.6781 0.00000
432 6.7839 0.00000
433 6.8189 0.00000
434 6.8549 0.00000
435 6.8820 0.00000
436 6.9651 0.00000
437 7.0558 0.00000
438 7.0870 0.00000
439 7.1244 0.00000
440 7.1708 0.00000
441 7.1780 0.00000
442 7.1990 0.00000
443 7.2321 0.00000
444 7.2607 0.00000
445 7.2907 0.00000
446 7.3441 0.00000
447 7.3791 0.00000
448 7.4441 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.4316 1.00000
2 -22.6648 1.00000
3 -21.3467 1.00000
4 -20.8547 1.00000
5 -10.9029 1.00000
6 -10.3603 1.00000
7 -9.5692 1.00000
8 -9.3175 1.00000
9 -8.8893 1.00000
10 -8.2822 1.00000
11 -8.2773 1.00000
12 -8.2039 1.00000
13 -7.6296 1.00000
14 -7.5316 1.00000
15 -7.3902 1.00000
16 -7.3869 1.00000
17 -7.2595 1.00000
18 -7.0862 1.00000
19 -7.0552 1.00000
20 -7.0531 1.00000
21 -7.0416 1.00000
22 -7.0319 1.00000
23 -6.8844 1.00000
24 -6.8723 1.00000
25 -6.8165 1.00000
26 -6.7553 1.00000
27 -6.7132 1.00000
28 -6.7125 1.00000
29 -6.6684 1.00000
30 -6.6500 1.00000
31 -6.6438 1.00000
32 -6.5387 1.00000
33 -6.5329 1.00000
34 -6.5072 1.00000
35 -6.5019 1.00000
36 -6.4484 1.00000
37 -6.4334 1.00000
38 -6.4227 1.00000
39 -6.4080 1.00000
40 -6.3238 1.00000
41 -6.3129 1.00000
42 -6.3107 1.00000
43 -6.2872 1.00000
44 -6.2840 1.00000
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.69114
E6 (eV) : -19.9223
E8 (eV) : -17.7688
% 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 387126.60771386302.30530************ -313.70451 154.11066 185.15103
Hartree397314.04958396652.90879************ -162.50717 114.67425 188.82404
E(xc) -2991.23310 -2991.84785 -3010.98954 -0.56460 0.15408 -0.06816
Local ************************802327.78671 446.98668 -261.54202 -374.92175
n-local 307.77558 306.38505 243.00615 -0.15364 -0.32601 -1.17622
augment 3335.95035 3336.91699 3451.35875 1.25898 -0.97693 0.00219
Kinetic 9852.86030 9856.83665 10183.22232 26.03771 -6.11469 2.28194
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.65866 -39.58698 -26.64192 0.01186 -0.00900 -0.03634
-------------------------------------------------------------------------------------
Total -63.18470 -62.59077 2.98766 -2.63470 -0.02966 0.05672
in kB -32.73327 -32.42559 1.54778 -1.36492 -0.01537 0.02938
external pressure = -21.20 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
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.921E+00 0.216E+00 0.287E+04 -.885E+00 -.223E+00 -.287E+04 -.409E-01 0.845E-02 -.104E+01 -.424E-03 -.975E-03 0.861E-02
0.835E+00 0.262E+00 0.287E+04 -.845E+00 -.262E+00 -.287E+04 0.555E-02 -.201E-04 -.973E+00 -.949E-03 -.238E-03 0.844E-02
0.780E+00 -.140E+01 0.106E+04 -.783E+00 0.138E+01 -.106E+04 0.584E-02 0.135E-01 -.441E+00 -.168E-03 0.139E-03 0.291E-01
-.149E+01 0.367E+00 0.106E+04 0.152E+01 -.368E+00 -.106E+04 -.259E-01 -.960E-02 -.419E+00 0.570E-03 0.495E-03 0.292E-01
-.215E+01 -.206E+01 0.106E+04 0.214E+01 0.207E+01 -.106E+04 0.109E-01 -.117E-01 -.444E+00 0.822E-03 0.705E-03 0.293E-01
0.512E+01 0.451E+00 0.106E+04 -.511E+01 -.464E+00 -.106E+04 -.132E-01 0.218E-02 -.410E+00 -.317E-03 0.138E-03 0.295E-01
-.282E+00 0.192E+01 0.106E+04 0.252E+00 -.190E+01 -.106E+04 0.341E-01 -.191E-01 -.432E+00 -.311E-03 -.129E-03 0.295E-01
0.355E+01 0.474E+01 0.106E+04 -.354E+01 -.471E+01 -.106E+04 0.513E-03 -.323E-01 -.407E+00 -.177E-03 -.708E-03 0.299E-01
0.592E+00 -.778E+00 0.106E+04 -.580E+00 0.829E+00 -.106E+04 -.112E-01 -.449E-01 -.412E+00 0.999E-03 0.334E-03 0.295E-01
0.878E+00 0.150E+01 0.105E+04 -.763E+00 -.143E+01 -.105E+04 -.914E-01 -.600E-01 -.501E+00 0.690E-03 0.246E-03 0.295E-01
-.359E+01 -.125E+00 0.107E+04 0.358E+01 0.158E+00 -.107E+04 0.917E-02 -.480E-01 -.434E+00 0.645E-03 0.740E-04 0.298E-01
-.105E+01 -.445E+01 0.106E+04 0.106E+01 0.442E+01 -.106E+04 -.633E-02 0.152E-01 -.464E+00 0.294E-03 0.566E-03 0.296E-01
0.696E-01 -.706E+00 0.107E+04 -.907E-01 0.695E+00 -.107E+04 0.406E-01 0.586E-02 -.422E+00 -.900E-03 -.318E-03 0.301E-01
0.233E+01 -.410E+01 0.106E+04 -.233E+01 0.405E+01 -.106E+04 0.839E-03 0.541E-01 -.456E+00 -.946E-03 -.909E-04 0.295E-01
-.313E+01 0.213E+01 0.106E+04 0.312E+01 -.211E+01 -.106E+04 0.133E-01 -.130E-01 -.478E+00 0.727E-04 0.118E-03 0.294E-01
0.128E+00 0.119E+01 0.106E+04 -.139E+00 -.117E+01 -.106E+04 0.315E-02 -.217E-01 -.449E+00 -.872E-03 -.520E-03 0.292E-01
-.135E+01 0.462E+01 0.106E+04 0.128E+01 -.459E+01 -.106E+04 0.732E-01 -.318E-01 -.456E+00 -.588E-03 -.972E-03 0.299E-01
-.529E+00 -.211E+01 0.106E+04 0.553E+00 0.212E+01 -.106E+04 -.118E-01 -.207E-02 -.438E+00 0.183E-03 -.632E-04 0.293E-01
0.570E+01 0.167E+02 -.754E+03 -.583E+01 -.166E+02 0.753E+03 0.146E+00 -.754E-01 0.215E+00 -.748E-03 -.536E-03 0.305E-01
0.143E+02 -.950E+01 -.760E+03 -.143E+02 0.947E+01 0.760E+03 -.109E-01 0.516E-01 0.322E+00 -.512E-03 -.408E-03 0.304E-01
0.169E+02 0.110E+02 -.788E+03 -.166E+02 -.108E+02 0.788E+03 -.273E+00 -.148E+00 0.964E-01 0.575E-03 -.489E-04 0.302E-01
0.636E+01 -.383E+01 -.773E+03 -.636E+01 0.381E+01 0.773E+03 -.128E-01 0.697E-02 0.441E+00 0.342E-03 0.772E-05 0.299E-01
-.492E+00 0.153E+02 -.772E+03 0.539E+00 -.153E+02 0.771E+03 -.490E-01 -.200E-01 0.513E+00 -.935E-03 -.221E-03 0.299E-01
-.119E+01 -.228E+01 -.783E+03 0.120E+01 0.229E+01 0.782E+03 -.369E-02 -.127E-02 0.474E+00 0.847E-04 0.558E-03 0.297E-01
0.494E+01 0.105E+02 -.777E+03 -.495E+01 -.105E+02 0.776E+03 -.340E-04 0.113E-01 0.461E+00 0.234E-03 0.201E-03 0.298E-01
0.671E+01 -.696E+01 -.774E+03 -.668E+01 0.698E+01 0.774E+03 -.377E-01 0.427E-02 0.501E+00 -.446E-03 -.348E-03 0.300E-01
-.135E+02 -.830E+01 -.768E+03 0.135E+02 0.829E+01 0.768E+03 0.187E-01 0.606E-02 0.476E+00 0.535E-03 0.171E-03 0.298E-01
-.143E+02 0.122E+02 -.747E+03 0.143E+02 -.123E+02 0.747E+03 -.571E-02 0.397E-01 0.498E+00 -.363E-03 -.114E-03 0.302E-01
-.736E+01 -.134E+02 -.742E+03 0.736E+01 0.134E+02 0.741E+03 0.289E-01 -.703E-02 0.332E+00 -.366E-03 -.253E-03 0.304E-01
-.697E+01 0.530E+01 -.773E+03 0.698E+01 -.534E+01 0.772E+03 0.104E-01 0.354E-01 0.531E+00 0.540E-03 0.378E-03 0.301E-01
-.672E+01 -.120E+02 -.776E+03 0.671E+01 0.120E+02 0.775E+03 0.135E-02 0.182E-01 0.485E+00 0.616E-03 0.745E-03 0.298E-01
-.129E+00 -.659E+00 -.780E+03 0.883E-01 0.674E+00 0.779E+03 0.547E-01 -.486E-02 0.509E+00 0.995E-03 0.262E-03 0.301E-01
0.111E+01 -.178E+02 -.766E+03 -.115E+01 0.178E+02 0.766E+03 0.485E-01 0.133E-01 0.503E+00 -.259E-03 -.252E-03 0.302E-01
-.452E+01 0.446E+01 -.782E+03 0.452E+01 -.445E+01 0.782E+03 0.728E-02 -.301E-02 0.414E+00 -.295E-03 -.118E-03 0.300E-01
-.219E+02 0.382E+02 -.240E+04 0.223E+02 -.384E+02 0.240E+04 -.431E+00 0.264E+00 0.183E+01 -.789E-03 -.267E-03 0.921E-02
0.180E+02 0.779E+02 -.258E+04 -.179E+02 -.782E+02 0.257E+04 -.130E+00 0.280E+00 0.988E+00 -.527E-03 0.574E-04 0.858E-02
0.778E+02 0.497E+02 -.246E+04 -.782E+02 -.502E+02 0.246E+04 0.353E+00 0.574E+00 0.259E+01 -.239E-03 -.105E-03 0.810E-02
-.287E+02 0.651E+02 -.259E+04 0.287E+02 -.651E+02 0.259E+04 -.986E-02 -.246E-02 0.659E+00 -.579E-03 -.162E-03 0.884E-02
0.175E+02 -.918E+02 -.250E+04 -.172E+02 0.924E+02 0.250E+04 -.276E+00 -.554E+00 0.920E+00 -.717E-03 -.460E-03 0.931E-02
0.728E+01 -.247E+02 -.263E+04 -.730E+01 0.247E+02 0.262E+04 0.299E-01 -.112E-01 0.913E+00 -.274E-03 -.483E-03 0.916E-02
0.499E+02 -.443E+02 -.258E+04 -.501E+02 0.445E+02 0.258E+04 0.185E+00 -.236E+00 0.826E+00 0.145E-03 -.393E-03 0.911E-02
0.492E+01 0.971E+01 -.263E+04 -.492E+01 -.973E+01 0.263E+04 0.492E-02 0.343E-01 0.958E+00 -.242E-03 -.626E-04 0.878E-02
0.252E+02 0.318E+02 -.262E+04 -.253E+02 -.321E+02 0.262E+04 0.143E+00 0.291E+00 0.113E+01 0.509E-03 0.363E-03 0.871E-02
0.227E+02 0.123E+02 -.260E+04 -.230E+02 -.123E+02 0.260E+04 0.307E+00 0.138E-01 0.111E+01 0.752E-03 0.281E-04 0.890E-02
-.158E+02 0.180E+02 -.263E+04 0.158E+02 -.180E+02 0.263E+04 0.140E-01 -.154E-02 0.968E+00 0.603E-03 0.142E-03 0.910E-02
-.704E+02 0.152E+02 -.256E+04 0.705E+02 -.152E+02 0.256E+04 -.361E-01 -.460E-02 0.710E+00 0.280E-03 0.567E-04 0.882E-02
-.786E+01 -.798E+01 -.263E+04 0.785E+01 0.792E+01 0.263E+04 -.453E-03 0.595E-01 0.984E+00 0.308E-03 0.598E-03 0.870E-02
-.524E+02 -.740E+02 -.255E+04 0.524E+02 0.739E+02 0.255E+04 0.406E-01 0.130E+00 0.219E+00 0.740E-04 0.126E-03 0.889E-02
-.441E+01 -.436E+02 -.262E+04 0.446E+01 0.436E+02 0.262E+04 -.321E-01 0.567E-01 0.955E+00 0.210E-03 0.339E-03 0.902E-02
-.192E+02 -.250E+02 -.262E+04 0.191E+02 0.250E+02 0.262E+04 0.491E-01 0.169E-01 0.976E+00 0.494E-03 0.204E-03 0.884E-02
-.582E+02 0.978E+02 -.282E+03 0.684E+02 -.113E+03 0.281E+03 -.631E+01 0.990E+01 0.312E+00 -.478E-04 0.743E-05 -.906E-03
-.483E+02 -.766E+02 -.267E+03 0.518E+02 0.822E+02 0.265E+03 -.348E+01 -.627E+01 0.250E+01 -.454E-04 -.153E-04 -.869E-03
-.368E+02 0.116E+02 -.316E+03 0.443E+02 -.125E+02 0.317E+03 -.748E+01 0.903E+00 -.177E+01 -.180E-03 0.918E-05 -.950E-03
0.396E+02 -.878E+02 -.323E+03 -.419E+02 0.960E+02 0.324E+03 0.209E+01 -.800E+01 -.150E+01 -.943E-05 -.139E-03 -.925E-03
0.467E+01 0.227E+02 -.170E+04 -.450E+02 -.116E+02 0.171E+04 0.364E+02 -.564E+01 -.112E+02 -.306E-03 -.169E-06 -.580E-02
0.161E+03 0.417E+02 -.186E+04 -.186E+03 -.744E+02 0.185E+04 0.253E+02 0.323E+02 0.620E+01 -.340E-03 -.534E-04 -.609E-02
-.327E+03 0.354E+02 -.150E+04 0.376E+03 -.368E+02 0.149E+04 -.489E+02 0.180E+01 0.943E+01 -.170E-04 -.157E-04 -.489E-02
0.156E+03 -.246E+03 -.152E+04 -.183E+03 0.286E+03 0.152E+04 0.276E+02 -.402E+02 -.452E+01 -.121E-03 0.164E-04 -.492E-02
0.769E+02 0.199E+03 -.158E+04 -.809E+02 -.207E+03 0.158E+04 0.316E+01 0.838E+01 -.268E+01 -.548E-04 0.188E-04 -.486E-02
-----------------------------------------------------------------------------------------------
-.286E+02 0.630E+01 0.227E+01 0.384E-12 0.000E+00 0.500E-11 0.286E+02 -.630E+01 -.346E+01 -.112E-02 -.145E-03 0.120E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05185 6.38686 0.00365 -0.004986 0.004423 -0.015055
9.66648 8.78584 0.00285 -0.000681 -0.003662 -0.024514
8.28121 6.38660 0.00420 0.001896 0.006649 -0.009091
6.89494 8.78713 0.00099 -0.002120 0.000938 -0.027220
12.43775 3.98502 0.00459 0.006878 -0.001608 0.003661
11.05168 1.58516 0.00135 0.004303 0.006308 -0.012317
9.66664 3.98537 0.00148 0.001131 -0.000607 -0.021669
2.73649 1.58553 0.00420 0.002085 0.012026 0.001544
15.20979 8.78790 0.00276 -0.001095 -0.001428 -0.016929
13.82364 6.38718 0.00414 -0.005051 -0.001347 -0.003500
12.43812 8.78665 0.00195 -0.000838 0.000130 -0.019490
5.50910 6.38687 0.00470 0.001736 0.001009 -0.000355
8.28171 1.58452 0.00190 -0.001863 0.002431 -0.013731
6.89557 3.98551 0.00474 -0.004459 0.001846 -0.004267
5.50947 1.58474 0.00442 -0.006078 0.000300 -0.001066
4.12292 3.98566 0.00277 -0.005573 0.000182 -0.003378
12.43786 7.18390 2.29717 0.002385 -0.005174 -0.062859
11.05369 4.78545 2.29588 0.005243 -0.009816 -0.063975
9.66662 7.18520 2.30055 0.002115 -0.004858 -0.051234
13.82822 4.78315 2.30479 -0.010951 -0.010320 -0.057269
11.05091 9.58566 2.29675 0.003717 -0.000957 -0.063440
4.12272 2.38888 2.30384 0.007861 -0.004389 -0.032023
8.28226 9.58677 2.29491 0.002005 0.005959 -0.073109
12.44581 2.38885 2.30381 0.023632 0.006113 -0.032764
8.28029 4.78644 2.29684 -0.002584 -0.014903 -0.064850
6.89539 7.18550 2.29754 0.003165 -0.009139 -0.054600
5.50573 4.78378 2.30328 0.018722 -0.005378 -0.086705
15.21021 7.18061 2.29820 -0.005088 0.005124 -0.086755
9.66816 2.38380 2.29637 0.001047 0.009593 -0.048372
13.82480 9.58678 2.29685 -0.008271 -0.003471 -0.060800
6.88993 2.38714 2.29888 -0.001890 -0.001016 -0.071186
16.59655 9.58637 2.29571 0.012128 0.006836 -0.068181
5.50252 3.18217 4.55753 0.014156 0.003060 0.080030
4.12541 5.57919 4.55621 0.003062 0.017514 0.056147
2.75352 3.18677 4.57600 0.007035 0.002734 0.124029
12.43754 5.57926 4.54679 -0.014112 -0.006334 0.061405
6.89939 0.78139 4.54382 -0.002558 -0.000017 0.072888
11.05515 7.98065 4.54568 0.002276 0.004954 0.056486
4.12375 0.77663 4.54602 -0.006365 -0.008346 0.073991
13.82764 7.98238 4.54115 -0.001845 0.021854 0.042038
9.66696 5.57683 4.54886 -0.004905 -0.001285 0.076377
8.28478 3.17565 4.53906 -0.008158 -0.007419 0.047140
6.89774 5.58206 4.54753 0.030837 0.007012 0.018298
11.05525 3.17767 4.54346 0.018087 -0.004664 0.056156
8.28001 7.98068 4.54639 -0.005291 0.003372 0.057997
1.35046 0.78110 4.54212 0.014496 0.010081 0.065834
5.50725 7.98349 4.54138 0.004140 0.036660 0.007833
9.66809 0.78026 4.54989 0.006280 0.003719 0.051890
6.91862 3.96773 6.81121 -0.058498 -0.007866 -0.193047
5.51630 1.55468 6.83869 -0.016900 0.011452 0.022765
4.12263 3.97781 6.88836 -0.020177 0.092432 0.080857
8.28632 1.56998 6.85632 0.009440 -0.030966 -0.015742
5.52526 6.39751 6.82815 -0.007392 0.047951 -0.079766
15.21086 8.77761 6.84482 0.002008 0.007814 0.023691
13.81113 6.38843 6.83147 0.010893 0.018493 -0.015468
12.44049 8.77274 6.84338 0.000848 0.015085 0.011249
2.73226 1.55551 6.84102 0.015946 0.018815 0.041491
12.42312 3.97352 6.84247 0.007694 0.007863 0.033101
11.05322 1.57151 6.84594 -0.002385 0.005023 0.012363
9.67350 3.97218 6.85128 0.034251 0.014996 -0.014698
9.66850 8.76756 6.84442 -0.009344 0.000653 0.008311
8.28829 6.37360 6.86310 0.042598 0.040351 0.007977
6.89815 8.77293 6.84270 0.010809 0.011132 0.013863
11.05057 6.37368 6.84676 -0.018897 0.000736 0.009843
7.55863 3.56426 9.48724 3.902608 -5.052865 -0.728795
7.55522 5.10430 9.18586 0.022233 -0.683830 0.048812
5.36527 4.38849 9.39028 -0.004291 -0.058123 -0.205612
4.18578 5.40827 9.33657 -0.183226 0.228341 -0.099933
7.06686 4.29671 9.51695 -3.944577 5.425655 -0.370191
4.40393 4.47634 9.16374 -0.210259 -0.467362 0.249365
8.69115 4.27519 11.52172 0.647850 0.367749 0.409142
6.50622 5.50532 11.91812 0.572805 -0.135129 0.155450
7.27482 4.27150 11.80319 -0.899693 0.046914 0.791932
-----------------------------------------------------------------------------------
total drift: 0.000083 0.000521 0.008609
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8509166631 eV
energy without entropy= -454.8522403964 energy(sigma->0) = -454.85135791
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.792
2 0.375 0.214 7.202 7.792
3 0.375 0.214 7.202 7.792
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.791
6 0.376 0.213 7.204 7.793
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.203 7.791
9 0.375 0.214 7.204 7.793
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.203 7.792
12 0.375 0.214 7.202 7.791
13 0.375 0.214 7.204 7.793
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.203 7.791
16 0.376 0.213 7.203 7.791
17 0.366 0.274 7.197 7.838
18 0.366 0.274 7.198 7.838
19 0.366 0.274 7.197 7.838
20 0.366 0.274 7.198 7.838
21 0.366 0.274 7.198 7.838
22 0.366 0.274 7.198 7.838
23 0.366 0.274 7.199 7.838
24 0.365 0.273 7.200 7.838
25 0.366 0.274 7.198 7.838
26 0.366 0.274 7.198 7.838
27 0.366 0.274 7.198 7.838
28 0.366 0.274 7.200 7.839
29 0.366 0.274 7.196 7.836
30 0.366 0.274 7.196 7.836
31 0.365 0.274 7.200 7.839
32 0.366 0.274 7.196 7.836
33 0.366 0.276 7.196 7.838
34 0.366 0.274 7.200 7.840
35 0.366 0.275 7.191 7.832
36 0.366 0.274 7.198 7.838
37 0.366 0.273 7.199 7.838
38 0.366 0.274 7.198 7.837
39 0.366 0.274 7.199 7.838
40 0.366 0.274 7.199 7.840
41 0.365 0.273 7.199 7.837
42 0.367 0.275 7.198 7.839
43 0.366 0.275 7.199 7.840
44 0.366 0.274 7.199 7.839
45 0.366 0.273 7.200 7.838
46 0.366 0.274 7.198 7.838
47 0.367 0.275 7.199 7.840
48 0.366 0.274 7.199 7.839
49 0.372 0.223 7.216 7.811
50 0.375 0.213 7.209 7.797
51 0.352 0.227 7.181 7.760
52 0.376 0.215 7.205 7.797
53 0.375 0.215 7.218 7.809
54 0.376 0.216 7.202 7.793
55 0.377 0.215 7.211 7.803
56 0.376 0.216 7.200 7.793
57 0.374 0.213 7.206 7.793
58 0.375 0.213 7.206 7.794
59 0.376 0.215 7.201 7.792
60 0.377 0.217 7.204 7.798
61 0.376 0.216 7.200 7.792
62 0.379 0.218 7.207 7.804
63 0.376 0.217 7.199 7.793
64 0.377 0.216 7.200 7.793
65 1.291 0.795 0.450 2.535
66 1.115 0.599 0.332 2.046
67 1.152 0.701 0.346 2.199
68 1.176 0.632 0.355 2.163
69 0.146 0.655 0.000 0.801
70 0.147 0.641 0.000 0.788
71 0.155 0.626 0.000 0.780
72 0.155 0.623 0.000 0.778
73 0.522 0.693 0.114 1.329
--------------------------------------------------
tot 29.56 21.62 462.44 513.63
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): 6261.309
User time (sec): 5121.952
System time (sec): 1139.356
Elapsed time (sec): 6265.663
Maximum memory used (kb): 218928.
Average memory used (kb): N/A
Minor page faults: 341432
Major page faults: 7
Voluntary context switches: 3818