./iterations/neb0_image01_iter19_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
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 20:32:54
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 11 2.77 4 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 7 2.77 14 2.77 25 2.80 26 2.80
19 2.80
4 0.164 0.915 1.000- 8 2.77 6 2.77 12 2.77 2 2.77 3 2.77 9 2.77 32 2.80 23 2.80
26 2.80
5 0.914 0.415 0.000- 8 2.77 6 2.77 7 2.77 16 2.77 10 2.77 1 2.77 18 2.79 24 2.80
20 2.80
6 0.914 0.165 1.000- 13 2.77 9 2.77 7 2.77 5 2.77 4 2.77 8 2.77 29 2.80 32 2.80
24 2.81
7 0.664 0.415 1.000- 6 2.77 14 2.77 5 2.77 13 2.77 1 2.77 3 2.77 18 2.80 25 2.80
29 2.80
8 0.164 0.165 0.000- 5 2.77 4 2.77 16 2.77 6 2.77 15 2.77 2 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 28 2.79 17 2.79
20 2.80
11 0.664 0.915 0.000- 10 2.77 15 2.77 1 2.77 13 2.77 2 2.77 9 2.77 21 2.80 30 2.80
17 2.80
12 0.164 0.665 0.000- 4 2.77 3 2.77 9 2.77 10 2.77 16 2.77 14 2.77 28 2.79 26 2.80
27 2.80
13 0.665 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 13 2.77 3 2.77 16 2.77 12 2.77 25 2.79 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 2.79 21 2.80
22 2.80
16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 14 2.77 12 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 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.79 1 2.80 11 2.80
18 0.748 0.498 0.079- 36 2.76 41 2.76 44 2.77 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 2.77 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 24 2.76 22 2.76 27 2.76 28 2.77 18 2.77 17 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 2.77 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 0.248 0.249 0.079- 33 2.76 24 2.76 39 2.76 20 2.76 27 2.77 31 2.77 23 2.77 35 2.77
21 2.77 16 2.80 8 2.80 15 2.80
23 0.248 0.999 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 2.79 8 2.80 5 2.80 6 2.81
25 0.498 0.498 0.079- 43 2.76 42 2.76 41 2.76 26 2.77 19 2.77 31 2.77 18 2.77 27 2.77
29 2.77 14 2.79 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 0.248 0.498 0.079- 43 2.76 34 2.76 20 2.76 22 2.77 31 2.77 28 2.77 33 2.77 25 2.77
26 2.77 16 2.80 14 2.80 12 2.80
28 0.998 0.748 0.079- 40 2.76 47 2.76 27 2.77 20 2.77 34 2.77 17 2.77 26 2.77 30 2.78
32 2.78 12 2.79 10 2.79 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 2.76 37 2.76 22 2.77 27 2.77 33 2.77 21 2.77 25 2.77 30 2.78
29 2.78 15 2.79 14 2.80 13 2.80
32 0.998 0.998 0.079- 46 2.76 47 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 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 49 2.77 27 2.77 31 2.77 39 2.77 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 2.78 53 2.79 55 2.79 51 2.83
35 0.082 0.332 0.158- 33 2.75 34 2.76 39 2.77 22 2.77 36 2.77 20 2.78 58 2.78 46 2.79
44 2.79 24 2.79 57 2.79 51 2.80
36 0.831 0.581 0.157- 20 2.76 18 2.76 17 2.77 41 2.77 44 2.77 38 2.77 35 2.77 34 2.78
40 2.78 55 2.78 64 2.80 58 2.80
37 0.582 0.081 0.156- 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 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.332 0.081 0.157- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 35 2.77 46 2.77 33 2.77
37 2.78 50 2.79 57 2.79 61 2.80
40 0.832 0.831 0.156- 28 2.76 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 2.77 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78
38 2.78 64 2.80 60 2.80 62 2.81
42 0.582 0.331 0.156- 29 2.75 31 2.76 49 2.76 25 2.76 37 2.77 48 2.77 41 2.77 44 2.77
43 2.78 33 2.78 60 2.81 52 2.82
43 0.332 0.581 0.157- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 49 2.77 47 2.78
33 2.78 42 2.78 53 2.78 62 2.81
44 0.832 0.331 0.156- 24 2.75 29 2.76 18 2.77 46 2.77 48 2.77 36 2.77 42 2.77 41 2.77
35 2.79 58 2.79 60 2.80 59 2.81
45 0.331 0.831 0.157- 19 2.76 26 2.76 43 2.77 23 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 39 2.77 45 2.77
35 2.79 57 2.79 59 2.80 63 2.81
47 0.081 0.832 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 2.78 53 2.78 54 2.80 63 2.80
48 0.831 0.081 0.157- 30 2.76 32 2.77 42 2.77 47 2.77 29 2.77 37 2.77 46 2.77 40 2.77
44 2.77 59 2.79 54 2.80 52 2.80
49 0.417 0.413 0.234- 66 2.71 60 2.76 42 2.76 52 2.76 33 2.77 62 2.77 43 2.77 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 0.415 0.237- 55 2.79 58 2.79 57 2.80 49 2.80 53 2.80 50 2.80 35 2.80 33 2.82
34 2.83
52 0.666 0.163 0.236- 49 2.76 54 2.76 59 2.77 50 2.77 56 2.77 60 2.78 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 55 2.80
49 2.80
54 0.915 0.914 0.236- 53 2.76 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 40 2.80
47 2.80
55 0.913 0.665 0.235- 56 2.75 64 2.76 54 2.77 36 2.78 51 2.79 58 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 52 2.77 61 2.77 64 2.77 38 2.80 40 2.80
37 2.81
57 0.166 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 39 2.79
51 2.80
58 0.914 0.414 0.236- 60 2.75 64 2.77 59 2.77 35 2.78 55 2.79 51 2.79 44 2.79 57 2.79
36 2.80
59 0.915 0.164 0.236- 58 2.77 52 2.77 57 2.77 54 2.77 60 2.77 63 2.77 48 2.79 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 2.78 44 2.80 41 2.80
42 2.81
61 0.416 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 2.80
62 0.416 0.664 0.236- 66 2.76 64 2.76 61 2.76 53 2.76 49 2.77 63 2.77 60 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 62 2.77 59 2.77 54 2.77 45 2.79 47 2.80
46 2.81
64 0.665 0.664 0.236- 62 2.76 55 2.76 61 2.76 58 2.77 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.502 0.366 0.326- 69 1.01 66 1.60 67 2.40 49 2.78
66 0.417 0.530 0.316- 69 0.98 65 1.60 67 2.32 49 2.71 62 2.76
67 0.255 0.456 0.323- 70 0.99 68 1.56 66 2.32 65 2.40
68 0.095 0.562 0.321- 70 0.98 67 1.56
69 0.406 0.452 0.327- 66 0.98 65 1.01
70 0.164 0.464 0.316- 68 0.98 67 0.99
71 0.560 0.448 0.397-
72 0.303 0.573 0.411-
73 0.431 0.445 0.408-
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)
0.664264240 0.665239210 0.000075760
0.414413880 0.915061460 0.000039040
0.414395720 0.665217810 0.000100320
0.164347880 0.915213590 0.999971010
0.914385760 0.415066310 0.000128460
0.914320070 0.165143730 0.999997990
0.664409800 0.415103500 0.999992380
0.164287190 0.165201030 0.000113110
0.914281720 0.915292570 0.000042450
0.914264530 0.665255460 0.000104330
0.664352450 0.915162650 0.000010970
0.164354340 0.665230220 0.000127110
0.664509850 0.165064710 0.000014720
0.414446070 0.415126640 0.000125940
0.414442300 0.165081130 0.000116450
0.164351140 0.415139070 0.000055410
0.747812760 0.748210400 0.079013000
0.747880420 0.498405390 0.078966460
0.497783700 0.748353760 0.079145210
0.998230650 0.498154320 0.079292130
0.497631440 0.998373240 0.078998960
0.247516220 0.248836130 0.079281950
0.247847000 0.998511550 0.078922860
0.998285300 0.248860770 0.079277950
0.497663020 0.498499210 0.078998870
0.247825800 0.748374590 0.079034240
0.247570020 0.498237150 0.079209230
0.998016920 0.747884460 0.079027780
0.747940910 0.248326180 0.078999220
0.747750690 0.998488420 0.079003160
0.497160330 0.248653720 0.079065320
0.997807970 0.998474640 0.078955410
0.330654300 0.331458070 0.156932520
0.081583540 0.581163880 0.156856940
0.082491880 0.331958010 0.157635520
0.831304180 0.581096320 0.156553640
0.581647750 0.081419190 0.156459920
0.581591630 0.831233560 0.156507820
0.331552000 0.080891440 0.156537920
0.831538910 0.831460030 0.156338090
0.581552190 0.580852830 0.156636690
0.581937230 0.330742500 0.156271830
0.331578760 0.581436670 0.156528050
0.831767500 0.330976300 0.156431910
0.331259550 0.831233350 0.156533890
0.081201870 0.081413980 0.156396110
0.080990790 0.831627660 0.156308440
0.831458270 0.081302180 0.156649920
0.417286700 0.413279490 0.234167430
0.416584670 0.162006050 0.235400940
0.164568510 0.414659410 0.237187410
0.665748490 0.163471510 0.235958320
0.165201630 0.666488680 0.234914580
0.914933500 0.914232490 0.235612600
0.913084600 0.665457760 0.235107090
0.665283190 0.913757960 0.235546370
0.165500760 0.162087490 0.235498560
0.913646670 0.413902600 0.235538710
0.915152300 0.163723090 0.235635760
0.665756730 0.413779370 0.235790930
0.415516550 0.913175080 0.235579630
0.415745520 0.663945720 0.236225690
0.165395810 0.913748940 0.235525760
0.664809850 0.663854150 0.235661430
0.501724180 0.366232270 0.325728650
0.416795180 0.529874150 0.316240120
0.255261550 0.456261530 0.322904670
0.095162270 0.562310600 0.321171180
0.406061090 0.452119500 0.327436520
0.164149090 0.464495330 0.315822010
0.559979060 0.447990360 0.397223020
0.303166430 0.572770190 0.410588020
0.430989430 0.445186710 0.407529550
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)
0.66426424 0.66523921 0.00007576
0.41441388 0.91506146 0.00003904
0.41439572 0.66521781 0.00010032
0.16434788 0.91521359 0.99997101
0.91438576 0.41506631 0.00012846
0.91432007 0.16514373 0.99999799
0.66440980 0.41510350 0.99999238
0.16428719 0.16520103 0.00011311
0.91428172 0.91529257 0.00004245
0.91426453 0.66525546 0.00010433
0.66435245 0.91516265 0.00001097
0.16435434 0.66523022 0.00012711
0.66450985 0.16506471 0.00001472
0.41444607 0.41512664 0.00012594
0.41444230 0.16508113 0.00011645
0.16435114 0.41513907 0.00005541
0.74781276 0.74821040 0.07901300
0.74788042 0.49840539 0.07896646
0.49778370 0.74835376 0.07914521
0.99823065 0.49815432 0.07929213
0.49763144 0.99837324 0.07899896
0.24751622 0.24883613 0.07928195
0.24784700 0.99851155 0.07892286
0.99828530 0.24886077 0.07927795
0.49766302 0.49849921 0.07899887
0.24782580 0.74837459 0.07903424
0.24757002 0.49823715 0.07920923
0.99801692 0.74788446 0.07902778
0.74794091 0.24832618 0.07899922
0.74775069 0.99848842 0.07900316
0.49716033 0.24865372 0.07906532
0.99780797 0.99847464 0.07895541
0.33065430 0.33145807 0.15693252
0.08158354 0.58116388 0.15685694
0.08249188 0.33195801 0.15763552
0.83130418 0.58109632 0.15655364
0.58164775 0.08141919 0.15645992
0.58159163 0.83123356 0.15650782
0.33155200 0.08089144 0.15653792
0.83153891 0.83146003 0.15633809
0.58155219 0.58085283 0.15663669
0.58193723 0.33074250 0.15627183
0.33157876 0.58143667 0.15652805
0.83176750 0.33097630 0.15643191
0.33125955 0.83123335 0.15653389
0.08120187 0.08141398 0.15639611
0.08099079 0.83162766 0.15630844
0.83145827 0.08130218 0.15664992
0.41728670 0.41327949 0.23416743
0.41658467 0.16200605 0.23540094
0.16456851 0.41465941 0.23718741
0.66574849 0.16347151 0.23595832
0.16520163 0.66648868 0.23491458
0.91493350 0.91423249 0.23561260
0.91308460 0.66545776 0.23510709
0.66528319 0.91375796 0.23554637
0.16550076 0.16208749 0.23549856
0.91364667 0.41390260 0.23553871
0.91515230 0.16372309 0.23563576
0.66575673 0.41377937 0.23579093
0.41551655 0.91317508 0.23557963
0.41574552 0.66394572 0.23622569
0.16539581 0.91374894 0.23552576
0.66480985 0.66385415 0.23566143
0.50172418 0.36623227 0.32572865
0.41679518 0.52987415 0.31624012
0.25526155 0.45626153 0.32290467
0.09516227 0.56231060 0.32117118
0.40606109 0.45211950 0.32743652
0.16414909 0.46449533 0.31582201
0.55997906 0.44799036 0.39722302
0.30316643 0.57277019 0.41058802
0.43098943 0.44518671 0.40752955
position of ions in cartesian coordinates (Angst):
11.05235106 6.38731876 0.00220101
9.66716227 8.78599628 0.00113421
8.28196523 6.38711328 0.00291454
6.89554895 8.78745696 29.05156850
12.43860237 3.98527445 0.00373207
11.05244082 1.58563360 29.05235233
9.66735014 3.98563153 29.05218935
2.73721919 1.58618377 0.00328612
15.21042799 8.78821529 0.00123327
13.82416927 6.38747478 0.00303104
12.43876706 8.78696786 0.00031870
5.50985034 6.38723244 0.00369285
8.28238193 1.58487489 0.00042765
6.89615563 3.98585371 0.00365886
5.50999913 1.58503254 0.00338315
4.12344715 3.98597306 0.00160979
12.43859174 7.18396969 2.29551813
11.05456037 4.78545769 2.29416603
9.66733935 7.18534617 2.29935915
13.82877645 4.78304704 2.30362753
11.05162167 9.58591740 2.29511023
4.12359806 2.38920926 2.30333177
8.28305337 9.58724539 2.29289934
12.44743609 2.38944584 2.30321557
8.28094525 4.78635851 2.29510762
6.89619667 7.18554617 2.29613520
5.50673655 4.78384233 2.30121908
15.21077332 7.18084016 2.29594752
9.66892949 2.38431296 2.29511779
13.82530719 9.58702331 2.29523225
6.89036607 2.38745784 2.29703815
16.59759077 9.58689100 2.29384500
5.50335218 3.18250686 4.55926803
4.12616126 5.58006638 4.55707225
2.75477173 3.18730705 4.57969187
12.43786423 5.57941770 4.54826065
6.90001341 0.78174935 4.54553786
11.05594946 7.98111962 4.54692947
4.12430138 0.77668214 4.54780395
13.82834530 7.98329408 4.54199840
9.66753921 5.57707982 4.55067345
8.28533408 3.17563629 4.54007339
6.89934537 5.58268558 4.54751720
11.05647327 3.17788112 4.54472410
8.28054165 7.98111760 4.54768687
1.35159129 0.78169933 4.54368402
5.50802286 7.98490358 4.54113700
9.66898894 0.78062587 4.55105782
6.91740983 3.96811823 6.80312836
5.51670482 1.55550705 6.83896480
4.12319814 3.98136758 6.89086606
8.28728279 1.56957772 6.85515803
5.52622037 6.39931559 6.82483486
15.21177771 8.77803690 6.84511403
13.81220894 6.38941717 6.83042774
12.44129925 8.77348068 6.84318989
2.73341416 1.55628900 6.84180089
12.42395718 3.97410105 6.84296735
11.05379242 1.57199327 6.84578688
9.67494317 3.97291785 6.85029494
9.66893041 8.76788414 6.84415617
8.28987856 6.37489926 6.86292577
6.89904803 8.77339407 6.84259112
11.05072218 6.37402005 6.84653266
7.59275580 3.51639262 9.46320253
7.55829703 5.08760615 9.18753786
5.35932203 4.38081187 9.38115910
4.17219506 5.39904592 9.33079704
7.00826026 4.34104202 9.51282027
4.39481098 4.45986900 9.17539075
8.69184367 4.30139593 11.54028633
6.53629852 5.49947406 11.92857180
7.24620669 4.27447658 11.83971587
--------------------------------------------------------------------------------------------------------
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 4702 (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) : 0.4223109E+04 (-0.2538477E+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] -14417.248979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010539 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64168678
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401789.22253780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.86353856
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00316351
eigenvalues EBANDS = 2464.64997939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.10939084 eV
energy without entropy = 4223.11255434 energy(sigma->0) = 4223.11044534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4327282E+04 (-0.3931875E+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] -14417.248979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010539 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64168678
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401789.22253780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.86353856
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00238475
eigenvalues EBANDS = -1862.63271854
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.17252834 eV
energy without entropy = -104.17014359 energy(sigma->0) = -104.17173343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3226762E+03 (-0.3016195E+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] -14417.248979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010539 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64168678
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401789.22253780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.86353856
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01337104
eigenvalues EBANDS = -2185.32472392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.84877794 eV
energy without entropy = -426.86214898 energy(sigma->0) = -426.85323495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10816
total energy-change (2. order) :-0.8530535E+01 (-0.8426462E+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] -14417.248979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010539 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64168678
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401789.22253780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.86353856
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01438556
eigenvalues EBANDS = -2193.85627348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.37931297 eV
energy without entropy = -435.39369853 energy(sigma->0) = -435.38410816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11208
total energy-change (2. order) :-0.2939232E+00 (-0.2931871E+00)
number of electron 674.0000007 magnetization 69.8791098
augmentation part 188.3691936 magnetization 53.6110831
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14417.248979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10010E+02 rms(broyden)= 0.10009E+02
rms(prec ) = 0.10084E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64168678
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401789.22253780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.86353856
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01435245
eigenvalues EBANDS = -2194.15016355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.67323615 eV
energy without entropy = -435.68758860 energy(sigma->0) = -435.67802030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9717
total energy-change (2. order) : 0.4795620E+02 (-0.1099294E+02)
number of electron 674.0000007 magnetization 67.0073699
augmentation part 199.4321917 magnetization 50.6481422
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.745225 electrons x Angstroem
Tr[quadrupol] -14404.641473
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016247 eV
added-field ion interaction 35.463302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71821E+01 rms(broyden)= 0.71815E+01
rms(prec ) = 0.76478E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9275
0.9275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.09927991
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -400939.44837234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.61237011
PAW double counting = 52117.86688804 -50409.85989419
entropy T*S EENTRO = 0.02038306
eigenvalues EBANDS = -2946.33565656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.71703828 eV
energy without entropy = -387.73742133 energy(sigma->0) = -387.72383263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11197
total energy-change (2. order) :-0.3727496E+03 (-0.4025374E+02)
number of electron 674.0000007 magnetization 65.3879909
augmentation part 182.4883849 magnetization 47.0584429
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.159664 electrons x Angstroem
Tr[quadrupol] -14418.072754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.109985 eV
added-field ion interaction -237.987887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14402E+02 rms(broyden)= 0.14401E+02
rms(prec ) = 0.19141E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6300
1.0989 0.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1114.55435265
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401823.43778866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.20136096
PAW double counting = 56210.93655778 -54537.31859692
entropy T*S EENTRO = -0.00410391
eigenvalues EBANDS = -2118.72635678
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -760.46661118 eV
energy without entropy = -760.46250728 energy(sigma->0) = -760.46524322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10097
total energy-change (2. order) : 0.2619459E+03 (-0.1135335E+02)
number of electron 674.0000007 magnetization 62.6419332
augmentation part 196.2784866 magnetization 50.0133820
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 2.597658 electrons x Angstroem
Tr[quadrupol] -14420.831089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.197409 eV
added-field ion interaction 92.613981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91083E+01 rms(broyden)= 0.91080E+01
rms(prec ) = 0.10395E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6426
1.4272 0.3403 0.1604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1446.06879696
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401522.22090820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.44294586
PAW double counting = 58247.25228818 -56598.59780696
entropy T*S EENTRO = 0.01172936
eigenvalues EBANDS = -2464.80571583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.52070693 eV
energy without entropy = -498.53243628 energy(sigma->0) = -498.52461671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10199
total energy-change (2. order) : 0.9240931E+02 (-0.6877473E+01)
number of electron 674.0000008 magnetization 60.3953195
augmentation part 201.1600817 magnetization 47.9881069
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.029138 electrons x Angstroem
Tr[quadrupol] -14398.282014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction -1.212716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53034E+01 rms(broyden)= 0.53033E+01
rms(prec ) = 0.68427E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7071
1.7052 0.6077 0.3912 0.1241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.43948503
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -400892.54070029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.64956650
PAW double counting = 60942.40548302 -59322.63841862
entropy T*S EENTRO = 0.00066870
eigenvalues EBANDS = -2883.75544484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.11139679 eV
energy without entropy = -406.11206549 energy(sigma->0) = -406.11161969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10294
total energy-change (2. order) : 0.1249429E+02 (-0.4184505E+01)
number of electron 674.0000008 magnetization 58.7068037
augmentation part 200.2152199 magnetization 43.6482201
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.035263 electrons x Angstroem
Tr[quadrupol] -14419.853866
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.121184 eV
added-field ion interaction -72.562981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42736E+01 rms(broyden)= 0.42730E+01
rms(prec ) = 0.59986E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6920
1.8717 0.6627 0.3988 0.3988 0.1279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1280.96806083
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401443.66397924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.82671600
PAW double counting = 61334.84868864 -59707.91048122
entropy T*S EENTRO = 0.00074439
eigenvalues EBANDS = -2256.01482311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.61711002 eV
energy without entropy = -393.61785441 energy(sigma->0) = -393.61735815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10323
total energy-change (2. order) : 0.6645914E+00 (-0.2460104E+01)
number of electron 674.0000007 magnetization 56.9700278
augmentation part 199.4112977 magnetization 41.4476481
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.252772 electrons x Angstroem
Tr[quadrupol] -14431.970481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001869 eV
added-field ion interaction -9.766235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48232E+01 rms(broyden)= 0.48230E+01
rms(prec ) = 0.62434E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6791
2.1772 0.7414 0.4120 0.4120 0.1306 0.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.88412122
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401666.14430699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02101259
PAW double counting = 61813.77810499 -60188.47233885
entropy T*S EENTRO = 0.00023907
eigenvalues EBANDS = -2096.34731436
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.95251862 eV
energy without entropy = -392.95275770 energy(sigma->0) = -392.95259832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9940
total energy-change (2. order) : 0.1734122E+02 (-0.7770859E+00)
number of electron 674.0000007 magnetization 56.0661331
augmentation part 200.4976398 magnetization 40.3796175
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.327631 electrons x Angstroem
Tr[quadrupol] -14423.596245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003140 eV
added-field ion interaction 13.636041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28739E+01 rms(broyden)= 0.28731E+01
rms(prec ) = 0.35982E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6369
2.0492 0.6603 0.6603 0.3552 0.3552 0.1294 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.28512653
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401475.72939019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08424463
PAW double counting = 62586.22910318 -60970.24688272
entropy T*S EENTRO = 0.00061263
eigenvalues EBANDS = -2282.56207812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.61130037 eV
energy without entropy = -375.61191300 energy(sigma->0) = -375.61150458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10141
total energy-change (2. order) : 0.4928422E+00 (-0.2871811E+00)
number of electron 674.0000007 magnetization 55.3635196
augmentation part 200.8872375 magnetization 39.1259098
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.428671 electrons x Angstroem
Tr[quadrupol] -14419.526495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005376 eV
added-field ion interaction 12.725362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23792E+01 rms(broyden)= 0.23792E+01
rms(prec ) = 0.31024E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6003
2.0824 0.5813 0.5110 0.5110 0.3837 0.3837 0.1298 0.2194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.37221168
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401386.01548232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.10673281
PAW double counting = 62282.88623375 -60664.10294097
entropy T*S EENTRO = 0.00000314
eigenvalues EBANDS = -2372.69317993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.11845814 eV
energy without entropy = -375.11846128 energy(sigma->0) = -375.11845919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10184
total energy-change (2. order) : 0.7137658E+00 (-0.1389185E+00)
number of electron 674.0000007 magnetization 54.0318567
augmentation part 200.9203350 magnetization 38.2468852
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.405073 electrons x Angstroem
Tr[quadrupol] -14416.519242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004800 eV
added-field ion interaction 9.607684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15381E+01 rms(broyden)= 0.15380E+01
rms(prec ) = 0.18014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6153
2.1383 0.7227 0.7227 0.6327 0.3747 0.3747 0.1297 0.2343 0.2080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.25510891
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401327.89653673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.97447532
PAW double counting = 62336.54438593 -60718.20971382
entropy T*S EENTRO = -0.01512117
eigenvalues EBANDS = -2424.38525441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.40469230 eV
energy without entropy = -374.38957112 energy(sigma->0) = -374.39965190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10493
total energy-change (2. order) :-0.3252538E+01 (-0.1230259E+00)
number of electron 674.0000008 magnetization 51.9286992
augmentation part 201.0399483 magnetization 35.8298121
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.410311 electrons x Angstroem
Tr[quadrupol] -14412.157949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004925 eV
added-field ion interaction 8.507691 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12976E+01 rms(broyden)= 0.12975E+01
rms(prec ) = 0.14959E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6267
2.0852 0.8651 0.8651 0.5876 0.5876 0.3583 0.3583 0.1297 0.2256 0.2044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.15499101
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401245.10393917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.93074599
PAW double counting = 62461.21994207 -60844.13888785
entropy T*S EENTRO = -0.00813711
eigenvalues EBANDS = -2505.03990877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.65723013 eV
energy without entropy = -377.64909303 energy(sigma->0) = -377.65451777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10721
total energy-change (2. order) :-0.5767859E+01 (-0.1408230E+00)
number of electron 674.0000008 magnetization 49.6801102
augmentation part 200.8717780 magnetization 34.4762797
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.469134 electrons x Angstroem
Tr[quadrupol] -14411.206291
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006439 eV
added-field ion interaction 11.127089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14666E+01 rms(broyden)= 0.14666E+01
rms(prec ) = 0.18014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6427
1.8370 1.1185 1.1185 0.6761 0.6761 0.3474 0.3474 0.3918 0.1297 0.2373
0.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.77287619
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401242.76454748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.00654720
PAW double counting = 62364.12626179 -60744.97779982
entropy T*S EENTRO = -0.01841571
eigenvalues EBANDS = -2514.89797488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42508902 eV
energy without entropy = -383.40667331 energy(sigma->0) = -383.41895045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10782
total energy-change (2. order) :-0.3354292E+01 (-0.1301613E+00)
number of electron 674.0000008 magnetization 47.3044435
augmentation part 200.5604475 magnetization 31.9584027
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.493688 electrons x Angstroem
Tr[quadrupol] -14412.057662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007130 eV
added-field ion interaction 11.709488 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10373E+01 rms(broyden)= 0.10372E+01
rms(prec ) = 0.12573E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6666
1.8086 1.8086 0.9199 0.6731 0.6731 0.6327 0.3482 0.3482 0.1297 0.2488
0.2209 0.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.35458292
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401276.51225958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.79773116
PAW double counting = 62234.69611163 -60612.95306934
entropy T*S EENTRO = -0.00962756
eigenvalues EBANDS = -2485.48081364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.77938071 eV
energy without entropy = -386.76975315 energy(sigma->0) = -386.77617152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10701
total energy-change (2. order) :-0.3980154E+01 (-0.9121467E-01)
number of electron 674.0000007 magnetization 44.9384013
augmentation part 200.4045684 magnetization 30.3028013
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.571052 electrons x Angstroem
Tr[quadrupol] -14412.864592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009540 eV
added-field ion interaction 28.878649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78097E+00 rms(broyden)= 0.78095E+00
rms(prec ) = 0.90820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6707
1.9478 1.9478 0.9267 0.6629 0.6629 0.6722 0.3578 0.3578 0.4049 0.1297
0.2323 0.2323 0.1836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.52133430
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401288.86423271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.90837562
PAW double counting = 62239.79702624 -60617.52284165
entropy T*S EENTRO = -0.00757017
eigenvalues EBANDS = -2491.91959013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.75953480 eV
energy without entropy = -390.75196463 energy(sigma->0) = -390.75701141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10666
total energy-change (2. order) :-0.3191502E+01 (-0.5936372E-01)
number of electron 674.0000007 magnetization 40.8835317
augmentation part 200.4218934 magnetization 26.9600771
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.629394 electrons x Angstroem
Tr[quadrupol] -14412.825577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011589 eV
added-field ion interaction 39.340599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71466E+00 rms(broyden)= 0.71465E+00
rms(prec ) = 0.83986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7174
2.1519 2.1519 0.9210 0.9210 0.7055 0.7055 0.6809 0.3547 0.3547 0.1297
0.3187 0.2395 0.2225 0.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.98123513
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401277.84088827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.59863765
PAW double counting = 62280.10090893 -60658.34014150
entropy T*S EENTRO = -0.01227095
eigenvalues EBANDS = -2513.76648125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.95103656 eV
energy without entropy = -393.93876561 energy(sigma->0) = -393.94694624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11758
total energy-change (2. order) :-0.4087262E+01 (-0.1401706E+00)
number of electron 674.0000007 magnetization 37.4108390
augmentation part 200.4787536 magnetization 24.9575912
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.683865 electrons x Angstroem
Tr[quadrupol] -14412.658958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013682 eV
added-field ion interaction 44.785718 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70733E+00 rms(broyden)= 0.70733E+00
rms(prec ) = 0.82156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7375
2.3014 2.3014 1.0893 1.0893 0.7018 0.7018 0.5445 0.5445 0.3524 0.3524
0.1297 0.3116 0.2364 0.2216 0.1848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.42426208
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401263.35891541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.83661907
PAW double counting = 62284.14009883 -60662.89086913
entropy T*S EENTRO = -0.01587639
eigenvalues EBANDS = -2534.50158129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.03829854 eV
energy without entropy = -398.02242215 energy(sigma->0) = -398.03300641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11793
total energy-change (2. order) :-0.2994075E+01 (-0.1129536E+00)
number of electron 674.0000007 magnetization 33.9951998
augmentation part 200.4292740 magnetization 22.8535836
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.678258 electrons x Angstroem
Tr[quadrupol] -14412.884818
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013458 eV
added-field ion interaction 40.371163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64286E+00 rms(broyden)= 0.64285E+00
rms(prec ) = 0.73334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7771
2.8211 2.3047 1.2811 1.2811 0.6822 0.6822 0.6387 0.6387 0.3530 0.3530
0.3514 0.1297 0.2717 0.2377 0.2216 0.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.00992958
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401267.74688375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.77358256
PAW double counting = 62234.55535588 -60613.09633049
entropy T*S EENTRO = -0.01698889
eigenvalues EBANDS = -2526.83900197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.03237340 eV
energy without entropy = -401.01538451 energy(sigma->0) = -401.02671043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11902
total energy-change (2. order) :-0.3041715E+01 (-0.9784428E-01)
number of electron 674.0000007 magnetization 29.1497945
augmentation part 200.2929539 magnetization 19.2897794
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.608253 electrons x Angstroem
Tr[quadrupol] -14413.471751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010824 eV
added-field ion interaction 30.759964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62630E+00 rms(broyden)= 0.62629E+00
rms(prec ) = 0.71576E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8380
3.9406 2.3243 1.4032 1.4032 0.6815 0.6815 0.6801 0.6801 0.4596 0.3535
0.3535 0.1297 0.2975 0.2400 0.1849 0.2224 0.2106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.40136550
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401283.11973764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.53523696
PAW double counting = 62157.05542835 -60535.09335687
entropy T*S EENTRO = -0.01678378
eigenvalues EBANDS = -2503.16420447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.07408825 eV
energy without entropy = -404.05730448 energy(sigma->0) = -404.06849366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12562
total energy-change (2. order) :-0.3408716E+01 (-0.1428879E+00)
number of electron 674.0000007 magnetization 25.6318936
augmentation part 200.1198590 magnetization 17.8688576
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.450795 electrons x Angstroem
Tr[quadrupol] -14414.605045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005945 eV
added-field ion interaction 18.762166 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63283E+00 rms(broyden)= 0.63282E+00
rms(prec ) = 0.74318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8577
4.5722 2.4163 1.4353 1.4353 0.6856 0.6856 0.6912 0.6912 0.5638 0.3536
0.3536 0.1297 0.3015 0.3015 0.2351 0.2219 0.1845 0.1814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.40844596
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401308.21163382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.94075840
PAW double counting = 62038.47049987 -60415.87860114
entropy T*S EENTRO = -0.02446528
eigenvalues EBANDS = -2467.51577171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.48280403 eV
energy without entropy = -407.45833875 energy(sigma->0) = -407.47464893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11746
total energy-change (2. order) :-0.1980178E+01 (-0.6331747E-01)
number of electron 674.0000007 magnetization 25.1491751
augmentation part 200.0431670 magnetization 19.1062415
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.291962 electrons x Angstroem
Tr[quadrupol] -14415.983003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002494 eV
added-field ion interaction 10.409294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66855E+00 rms(broyden)= 0.66854E+00
rms(prec ) = 0.79244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8210
4.5257 2.3572 1.4199 1.4199 0.6852 0.6852 0.6980 0.6980 0.5810 0.2412
0.3535 0.3535 0.1297 0.3112 0.3112 0.2364 0.2219 0.1855 0.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.05902533
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401329.32671060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.36507466
PAW double counting = 61952.64501643 -60329.82959217
entropy T*S EENTRO = -0.02320862
eigenvalues EBANDS = -2438.68055106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.46298232 eV
energy without entropy = -409.43977371 energy(sigma->0) = -409.45524612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10694
total energy-change (2. order) : 0.1221917E-01 (-0.3558395E-02)
number of electron 674.0000007 magnetization 26.4201035
augmentation part 200.0337236 magnetization 20.6087387
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.264825 electrons x Angstroem
Tr[quadrupol] -14416.249264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002052 eV
added-field ion interaction 8.651626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66115E+00 rms(broyden)= 0.66115E+00
rms(prec ) = 0.78454E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8225
4.5400 2.2982 1.4085 1.4085 0.8862 0.6874 0.6874 0.7143 0.7143 0.6085
0.3535 0.3535 0.3312 0.3071 0.1297 0.2357 0.2219 0.1951 0.1860 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.30179937
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401333.08617462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.41011313
PAW double counting = 61940.35028003 -60317.50609213
entropy T*S EENTRO = -0.02251755
eigenvalues EBANDS = -2433.22613507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.45076315 eV
energy without entropy = -409.42824560 energy(sigma->0) = -409.44325730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10392
total energy-change (2. order) : 0.6259113E+00 (-0.4017810E-02)
number of electron 674.0000007 magnetization 27.8024937
augmentation part 200.0624012 magnetization 21.2986256
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.326616 electrons x Angstroem
Tr[quadrupol] -14415.445962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003121 eV
added-field ion interaction 10.670306 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67467E+00 rms(broyden)= 0.67467E+00
rms(prec ) = 0.81042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8666
4.5524 2.1283 2.2802 1.3958 1.3958 0.6921 0.6921 0.7228 0.7228 0.6136
0.3534 0.3534 0.3880 0.3880 0.1297 0.2874 0.2757 0.2362 0.2219 0.1851
0.1851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.31941040
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401321.63423342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.99802963
PAW double counting = 61975.57816605 -60352.82884604
entropy T*S EENTRO = -0.02423524
eigenvalues EBANDS = -2446.56110688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.82485182 eV
energy without entropy = -408.80061658 energy(sigma->0) = -408.81677340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11039
total energy-change (2. order) : 0.5201391E+00 (-0.4771130E-02)
number of electron 674.0000007 magnetization 29.8931686
augmentation part 200.0806955 magnetization 22.6493087
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.389525 electrons x Angstroem
Tr[quadrupol] -14414.761097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004439 eV
added-field ion interaction 15.049892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67225E+00 rms(broyden)= 0.67225E+00
rms(prec ) = 0.80813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9082
4.5774 3.4340 2.3101 1.3918 1.3918 0.6962 0.6962 0.7324 0.7324 0.5651
0.5651 0.3534 0.3534 0.4413 0.1297 0.2869 0.2869 0.2356 0.2222 0.2083
0.1851 0.1851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.69767822
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401311.91659409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.50401134
PAW double counting = 62001.80872083 -60379.07916995
entropy T*S EENTRO = -0.02426662
eigenvalues EBANDS = -2460.62305614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.30471271 eV
energy without entropy = -408.28044609 energy(sigma->0) = -408.29662384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11677
total energy-change (2. order) : 0.4284171E+00 (-0.5889699E-02)
number of electron 674.0000007 magnetization 33.4120621
augmentation part 200.0920589 magnetization 25.0530737
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.458757 electrons x Angstroem
Tr[quadrupol] -14413.985655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006157 eV
added-field ion interaction 19.093513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65212E+00 rms(broyden)= 0.65211E+00
rms(prec ) = 0.78405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0217
5.9462 4.7346 2.3871 1.4040 1.4040 0.6970 0.6970 0.7508 0.7508 0.6982
0.6982 0.5767 0.3534 0.3534 0.3540 0.1297 0.3025 0.2515 0.2375 0.2219
0.1855 0.1855 0.1799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.73958097
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401300.65682002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.99456749
PAW double counting = 62019.76480333 -60396.93322382
entropy T*S EENTRO = -0.02061374
eigenvalues EBANDS = -2476.09255347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.87629557 eV
energy without entropy = -407.85568183 energy(sigma->0) = -407.86942432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12384
total energy-change (2. order) : 0.2920522E+00 (-0.1046909E-01)
number of electron 674.0000007 magnetization 33.3502240
augmentation part 200.0802411 magnetization 23.5600075
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.543489 electrons x Angstroem
Tr[quadrupol] -14412.783306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008641 eV
added-field ion interaction 22.620070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66063E+00 rms(broyden)= 0.66063E+00
rms(prec ) = 0.78014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9622
5.4186 4.7853 2.3765 1.4045 1.4045 0.6969 0.6969 0.7531 0.7531 0.6868
0.6868 0.5769 0.3534 0.3534 0.3552 0.1297 0.3022 0.2519 0.2373 0.2219
0.1854 0.1854 0.1796 0.0978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.26365410
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401285.52957614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.57569037
PAW double counting = 62034.33950245 -60411.29580944
entropy T*S EENTRO = -0.00867117
eigenvalues EBANDS = -2495.25699725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.58424338 eV
energy without entropy = -407.57557221 energy(sigma->0) = -407.58135299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10265
total energy-change (2. order) :-0.2056680E+00 (-0.3608425E-03)
number of electron 674.0000007 magnetization 26.9621643
augmentation part 200.0803235 magnetization 17.1943388
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.541927 electrons x Angstroem
Tr[quadrupol] -14412.811305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008592 eV
added-field ion interaction 22.555054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66003E+00 rms(broyden)= 0.66003E+00
rms(prec ) = 0.77942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9196
5.6672 2.8846 2.3600 1.3792 1.4025 1.4025 0.8688 0.8688 0.6943 0.6943
0.6452 0.6452 0.4873 0.3534 0.3534 0.1297 0.3441 0.3056 0.2458 0.2458
0.2360 0.2219 0.1833 0.1850 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.19868773
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401285.89908612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.36841995
PAW double counting = 62033.65088720 -60410.59843089
entropy T*S EENTRO = -0.00886126
eigenvalues EBANDS = -2494.82949170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.78991138 eV
energy without entropy = -407.78105013 energy(sigma->0) = -407.78695763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16329
total energy-change (2. order) :-0.1692134E+01 (-0.4178083E-01)
number of electron 674.0000007 magnetization 16.8295389
augmentation part 200.0037600 magnetization 9.1975244
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.281067 electrons x Angstroem
Tr[quadrupol] -14415.888099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002311 eV
added-field ion interaction 10.859465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55630E+00 rms(broyden)= 0.55629E+00
rms(prec ) = 0.66762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0933
9.4803 2.6143 2.6143 2.1858 1.4411 1.4411 0.8753 0.8753 0.6925 0.6925
0.7231 0.7231 0.6368 0.3534 0.3534 0.3885 0.3646 0.1297 0.2912 0.2912
0.2220 0.2371 0.2461 0.1853 0.1858 0.1812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.50937963
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401333.39655688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.73251869
PAW double counting = 61956.81559208 -60333.19542020
entropy T*S EENTRO = -0.01912714
eigenvalues EBANDS = -2436.25639477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.48204490 eV
energy without entropy = -409.46291776 energy(sigma->0) = -409.47566918
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17472
total energy-change (2. order) :-0.1122254E+01 (-0.1226213E+00)
number of electron 674.0000007 magnetization 9.3158936
augmentation part 199.8860864 magnetization 6.0627584
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.194770 electrons x Angstroem
Tr[quadrupol] -14421.963537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001110 eV
added-field ion interaction -5.781864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51127E+00 rms(broyden)= 0.51124E+00
rms(prec ) = 0.55038E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1580
11.6847 2.7408 2.7408 2.1595 1.4595 1.4595 0.8531 0.8531 0.6920 0.6920
0.7480 0.7480 0.6630 0.3534 0.3534 0.4274 0.3863 0.1297 0.2986 0.2778
0.2778 0.2567 0.2371 0.2219 0.1851 0.1861 0.1815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.86925185
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401420.76008341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.85173945
PAW double counting = 61902.30739523 -60278.62093968
entropy T*S EENTRO = -0.01280647
eigenvalues EBANDS = -2332.56681946
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.60429880 eV
energy without entropy = -410.59149232 energy(sigma->0) = -410.60002997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16811
total energy-change (2. order) :-0.9773587E+00 (-0.3821942E-01)
number of electron 674.0000007 magnetization 4.7750913
augmentation part 199.8415622 magnetization 3.3095322
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.530489 electrons x Angstroem
Tr[quadrupol] -14426.434946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008233 eV
added-field ion interaction -14.165132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46150E+00 rms(broyden)= 0.46148E+00
rms(prec ) = 0.47835E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1886
13.3863 2.6649 2.6649 2.1712 1.4942 1.4942 0.8526 0.8526 0.6919 0.6919
0.7542 0.7542 0.6939 0.3534 0.3534 0.3885 0.3885 0.3626 0.3626 0.1297
0.2979 0.2559 0.2370 0.2219 0.2101 0.1852 0.1860 0.1815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.47886027
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401481.78283829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.02357942
PAW double counting = 61876.49814173 -60252.69211439
entropy T*S EENTRO = 0.01366517
eigenvalues EBANDS = -2263.44891516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.58165755 eV
energy without entropy = -411.59532272 energy(sigma->0) = -411.58621260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15711
total energy-change (2. order) :-0.9088537E+00 (-0.1671687E-01)
number of electron 674.0000007 magnetization 4.1806014
augmentation part 199.8377540 magnetization 3.4337762
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.719289 electrons x Angstroem
Tr[quadrupol] -14428.883537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015136 eV
added-field ion interaction -17.060383 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50070E+00 rms(broyden)= 0.50068E+00
rms(prec ) = 0.52175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1703
13.7455 2.5756 2.5756 2.1656 1.5318 1.5318 0.8525 0.8525 0.6921 0.6921
0.7694 0.7297 0.7297 0.4671 0.4671 0.3534 0.3534 0.3660 0.3660 0.1297
0.2968 0.2576 0.2368 0.1815 0.1851 0.1863 0.2216 0.2128 0.2128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.57670679
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401510.25331165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.19143020
PAW double counting = 61833.71371011 -60209.88210068
entropy T*S EENTRO = 0.00801151
eigenvalues EBANDS = -2232.17292122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.49051126 eV
energy without entropy = -412.49852276 energy(sigma->0) = -412.49318176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12532
total energy-change (2. order) :-0.3470464E+00 (-0.2280116E-02)
number of electron 674.0000007 magnetization 6.4729891
augmentation part 199.8757583 magnetization 5.8736061
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.720600 electrons x Angstroem
Tr[quadrupol] -14428.902069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015191 eV
added-field ion interaction -17.091465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44498E+00 rms(broyden)= 0.44498E+00
rms(prec ) = 0.46543E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1700
13.7322 2.6200 2.6200 2.1193 1.6163 1.6163 0.9094 0.9094 0.6921 0.6921
0.7792 0.7792 0.7247 0.6660 0.6660 0.3534 0.3534 0.4383 0.3673 0.1297
0.2993 0.2899 0.2899 0.2516 0.2370 0.2219 0.1852 0.1859 0.1811 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.54556908
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401505.18136506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.77018547
PAW double counting = 61810.14532892 -60186.53173989
entropy T*S EENTRO = 0.00619375
eigenvalues EBANDS = -2236.91969360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.83755764 eV
energy without entropy = -412.84375138 energy(sigma->0) = -412.83962222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14050
total energy-change (2. order) :-0.9287877E+00 (-0.4982947E-02)
number of electron 674.0000007 magnetization 5.9363803
augmentation part 199.9355675 magnetization 4.9593232
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.594941 electrons x Angstroem
Tr[quadrupol] -14427.229838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010355 eV
added-field ion interaction -14.111045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32807E+00 rms(broyden)= 0.32806E+00
rms(prec ) = 0.34662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2536
16.2326 2.6132 2.6132 1.9024 1.8491 1.8491 1.0446 1.0446 1.0273 1.0273
0.6916 0.6916 0.6095 0.6095 0.6096 0.6096 0.3534 0.3534 0.3819 0.1297
0.3141 0.3141 0.2889 0.2749 0.2219 0.2371 0.2482 0.1852 0.1860 0.1813
0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.53082515
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401473.32215704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68179813
PAW double counting = 61818.34509063 -60195.28468259
entropy T*S EENTRO = 0.00867174
eigenvalues EBANDS = -2271.05385504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.76634533 eV
energy without entropy = -413.77501707 energy(sigma->0) = -413.76923591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14745
total energy-change (2. order) :-0.1101617E+01 (-0.7057322E-02)
number of electron 674.0000007 magnetization 3.5748527
augmentation part 199.9877037 magnetization 2.6426729
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.569117 electrons x Angstroem
Tr[quadrupol] -14427.065273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009476 eV
added-field ion interaction -13.498536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25815E+00 rms(broyden)= 0.25815E+00
rms(prec ) = 0.27929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3176
18.7949 2.4589 2.4589 2.1017 2.1017 1.6392 1.1453 1.1453 1.0938 1.0938
0.6916 0.6916 0.6436 0.6436 0.5958 0.5958 0.4926 0.3534 0.3534 0.1297
0.3609 0.3167 0.2813 0.2750 0.2750 0.2219 0.2371 0.2513 0.1852 0.1860
0.1812 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.14421363
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401454.72102143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.35583442
PAW double counting = 61851.86338756 -60229.59237941
entropy T*S EENTRO = 0.00848807
eigenvalues EBANDS = -2289.25444837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.86796183 eV
energy without entropy = -414.87644990 energy(sigma->0) = -414.87079119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13059
total energy-change (2. order) :-0.1761882E+00 (-0.3303892E-02)
number of electron 674.0000007 magnetization 2.2305469
augmentation part 200.0228134 magnetization 1.7069567
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.626698 electrons x Angstroem
Tr[quadrupol] -14427.837908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011490 eV
added-field ion interaction -14.864273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24324E+00 rms(broyden)= 0.24324E+00
rms(prec ) = 0.27552E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3615
20.7182 2.3448 2.3448 2.3116 2.3116 1.5325 1.2943 1.2943 1.0821 1.0821
0.6918 0.6918 0.6933 0.6933 0.5840 0.5840 0.5932 0.3534 0.3534 0.1297
0.3706 0.3292 0.2967 0.2918 0.2918 0.2495 0.2219 0.2369 0.2360 0.1852
0.1860 0.1813 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.77646289
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401453.48068795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.03659552
PAW double counting = 61852.39409342 -60230.33386155
entropy T*S EENTRO = 0.00596893
eigenvalues EBANDS = -2288.77068494
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.04414998 eV
energy without entropy = -415.05011892 energy(sigma->0) = -415.04613963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11875
total energy-change (2. order) :-0.2991716E+00 (-0.1574756E-02)
number of electron 674.0000007 magnetization 1.9563556
augmentation part 200.0596566 magnetization 1.6987624
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.623688 electrons x Angstroem
Tr[quadrupol] -14427.757757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011380 eV
added-field ion interaction -14.792863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23299E+00 rms(broyden)= 0.23299E+00
rms(prec ) = 0.26707E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3522
21.2308 2.3288 2.3288 2.3868 2.3868 1.5542 1.3601 1.3601 1.0498 1.0498
0.6920 0.6920 0.7239 0.7239 0.6102 0.5762 0.5762 0.3534 0.3534 0.3749
0.1297 0.3181 0.3181 0.3228 0.2977 0.2371 0.2492 0.2492 0.2219 0.1852
0.1859 0.1812 0.1990 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.84798281
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401440.65476291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.59735042
PAW double counting = 61850.31870965 -60228.46800936
entropy T*S EENTRO = 0.00359315
eigenvalues EBANDS = -2301.31614907
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34332161 eV
energy without entropy = -415.34691476 energy(sigma->0) = -415.34451933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10770
total energy-change (2. order) :-0.2965100E+00 (-0.6982588E-03)
number of electron 674.0000007 magnetization 2.0320452
augmentation part 200.0808749 magnetization 1.8347115
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.588240 electrons x Angstroem
Tr[quadrupol] -14427.229198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010123 eV
added-field ion interaction -13.952112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19165E+00 rms(broyden)= 0.19165E+00
rms(prec ) = 0.22063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3442
21.5025 2.3288 2.3288 2.5157 2.5157 1.6101 1.3766 1.3766 1.0026 1.0026
0.6921 0.6921 0.7709 0.7709 0.5938 0.5938 0.5665 0.4823 0.3534 0.3534
0.4067 0.3590 0.1297 0.3027 0.2915 0.2763 0.2219 0.2370 0.2504 0.2504
0.1852 0.1859 0.1812 0.1670 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.68998989
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401425.56931038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.20576792
PAW double counting = 61852.38273988 -60230.69605855
entropy T*S EENTRO = 0.00403110
eigenvalues EBANDS = -2316.98495515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.63983160 eV
energy without entropy = -415.64386270 energy(sigma->0) = -415.64117530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11046
total energy-change (2. order) :-0.4131854E+00 (-0.7593107E-03)
number of electron 674.0000007 magnetization 1.8966202
augmentation part 200.1002522 magnetization 1.6766602
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.527310 electrons x Angstroem
Tr[quadrupol] -14426.373756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008135 eV
added-field ion interaction -12.506946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14917E+00 rms(broyden)= 0.14917E+00
rms(prec ) = 0.17272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3509
21.8090 2.6873 2.6873 2.3431 2.3431 1.8039 1.3612 1.3612 0.9415 0.9415
0.9160 0.9160 0.6915 0.6915 0.6494 0.6494 0.5811 0.5811 0.4592 0.3534
0.3534 0.3642 0.1297 0.3152 0.2947 0.2871 0.2871 0.2219 0.2477 0.2371
0.2423 0.1852 0.1860 0.1813 0.1674 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.13714500
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401405.46586716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.70605662
PAW double counting = 61857.18660813 -60235.68135923
entropy T*S EENTRO = 0.00284968
eigenvalues EBANDS = -2338.26641370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05301696 eV
energy without entropy = -416.05586665 energy(sigma->0) = -416.05396686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11894
total energy-change (2. order) :-0.4072672E+00 (-0.1180092E-02)
number of electron 674.0000007 magnetization 1.5555909
augmentation part 200.1207061 magnetization 1.3531725
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.442192 electrons x Angstroem
Tr[quadrupol] -14425.095107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005720 eV
added-field ion interaction -10.488079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11000E+00 rms(broyden)= 0.10999E+00
rms(prec ) = 0.12860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3627
22.2735 2.7705 2.7705 2.3648 2.3648 2.0466 1.3723 1.3723 1.0534 1.0534
0.9557 0.9557 0.6915 0.6915 0.6422 0.6422 0.6186 0.6186 0.5686 0.3534
0.3534 0.1297 0.3814 0.3383 0.3383 0.2946 0.2849 0.2849 0.2219 0.2370
0.2470 0.2422 0.1852 0.1860 0.1813 0.1673 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.15842637
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401374.54576651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.18544763
PAW double counting = 61855.56956924 -60234.19027613
entropy T*S EENTRO = 0.00242342
eigenvalues EBANDS = -2370.96807190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46028418 eV
energy without entropy = -416.46270760 energy(sigma->0) = -416.46109199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11303
total energy-change (2. order) :-0.2303690E+00 (-0.7548094E-03)
number of electron 674.0000007 magnetization 1.4816910
augmentation part 200.1453775 magnetization 1.3323130
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.383048 electrons x Angstroem
Tr[quadrupol] -14423.646906
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004292 eV
added-field ion interaction -17.085356 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86889E-01 rms(broyden)= 0.86887E-01
rms(prec ) = 0.99528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3609
22.4849 2.7517 2.7517 2.3741 2.3741 2.3548 1.4552 1.4552 1.1256 1.1256
0.9742 0.9742 0.6917 0.6917 0.6778 0.6778 0.6229 0.6229 0.6058 0.3534
0.3534 0.4206 0.1297 0.3592 0.3355 0.2874 0.2874 0.2831 0.2831 0.2219
0.2372 0.2438 0.2417 0.1852 0.1860 0.1813 0.1673 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.56257697
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401346.34676769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.84968827
PAW double counting = 61849.11401519 -60227.79708410
entropy T*S EENTRO = 0.00258800
eigenvalues EBANDS = -2392.40363354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69065322 eV
energy without entropy = -416.69324122 energy(sigma->0) = -416.69151588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11188
total energy-change (2. order) :-0.1806317E+00 (-0.6094512E-03)
number of electron 674.0000007 magnetization 1.5118564
augmentation part 200.1683287 magnetization 1.3555080
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.305894 electrons x Angstroem
Tr[quadrupol] -14422.611319
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002737 eV
added-field ion interaction -10.906000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77164E-01 rms(broyden)= 0.77162E-01
rms(prec ) = 0.88602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3500
22.5108 2.8402 2.8402 2.3747 2.3747 2.5119 1.4960 1.4960 1.1613 1.1613
0.9849 0.9849 0.6917 0.6917 0.6988 0.6988 0.6293 0.6293 0.6167 0.4981
0.3534 0.3534 0.3648 0.3596 0.1297 0.3072 0.2955 0.2852 0.2852 0.2219
0.2371 0.2445 0.2445 0.1852 0.1860 0.1813 0.1918 0.1673 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.74348783
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401318.66636617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58093269
PAW double counting = 61847.73588461 -60226.47946781
entropy T*S EENTRO = 0.00185955
eigenvalues EBANDS = -2426.11557934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87128495 eV
energy without entropy = -416.87314450 energy(sigma->0) = -416.87190480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11474
total energy-change (2. order) :-0.9527627E-01 (-0.6312172E-03)
number of electron 674.0000007 magnetization 1.5608708
augmentation part 200.1873697 magnetization 1.3760260
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.222251 electrons x Angstroem
Tr[quadrupol] -14421.271239
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001445 eV
added-field ion interaction -8.586997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56879E-01 rms(broyden)= 0.56876E-01
rms(prec ) = 0.63242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3431
22.4183 3.2404 3.2404 2.3744 2.3744 1.9332 1.6511 1.3281 1.3281 1.2684
0.9926 0.9926 0.6917 0.6917 0.7900 0.7900 0.6294 0.6294 0.6307 0.6307
0.3534 0.3534 0.4084 0.1297 0.3633 0.3365 0.2987 0.2893 0.2893 0.2769
0.2219 0.2371 0.2463 0.2423 0.1852 0.1860 0.1813 0.1646 0.1672 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.06378369
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401289.68232598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40394751
PAW double counting = 61851.64804986 -60230.47364771
entropy T*S EENTRO = 0.00228067
eigenvalues EBANDS = -2457.25661296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96656122 eV
energy without entropy = -416.96884190 energy(sigma->0) = -416.96732145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11695
total energy-change (2. order) :-0.4128490E-01 (-0.6526949E-03)
number of electron 674.0000007 magnetization 1.1908702
augmentation part 200.1972470 magnetization 0.9581395
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.132728 electrons x Angstroem
Tr[quadrupol] -14419.824976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000515 eV
added-field ion interaction -4.336134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49811E-01 rms(broyden)= 0.49808E-01
rms(prec ) = 0.50815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3559
22.5354 3.9774 3.1374 2.3822 2.3822 2.1418 2.1418 1.2792 1.2792 0.9845
0.9845 1.0587 1.0587 0.6917 0.6917 0.7719 0.6250 0.6250 0.6434 0.6434
0.5062 0.3534 0.3534 0.3692 0.3692 0.1297 0.3330 0.3009 0.2867 0.2867
0.2671 0.2219 0.2477 0.2371 0.2410 0.1852 0.1860 0.1813 0.1646 0.1676
0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.31557619
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401258.80276685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30360006
PAW double counting = 61865.68344965 -60244.56987226
entropy T*S EENTRO = 0.00187574
eigenvalues EBANDS = -2492.26767234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00784612 eV
energy without entropy = -417.00972187 energy(sigma->0) = -417.00847137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11514
total energy-change (2. order) :-0.3019910E-01 (-0.5203134E-03)
number of electron 674.0000007 magnetization 0.5087674
augmentation part 200.2091383 magnetization 0.3146939
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.066290 electrons x Angstroem
Tr[quadrupol] -14418.506089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000129 eV
added-field ion interaction -1.967874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48737E-01 rms(broyden)= 0.48735E-01
rms(prec ) = 0.53657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3976
22.8594 5.8837 2.3890 2.3890 2.6092 2.4483 2.4483 1.3504 1.3504 1.2723
0.9751 0.9751 0.6917 0.6917 0.8847 0.8847 0.6227 0.6227 0.6587 0.6587
0.6505 0.3534 0.3534 0.4042 0.1297 0.3674 0.3455 0.3063 0.2884 0.2884
0.2875 0.2219 0.2592 0.2474 0.2371 0.2419 0.1852 0.1860 0.1813 0.1645
0.1676 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.68422277
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401230.66477183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22099779
PAW double counting = 61876.81685872 -60255.74004156
entropy T*S EENTRO = 0.00150716
eigenvalues EBANDS = -2522.68478197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03804522 eV
energy without entropy = -417.03955238 energy(sigma->0) = -417.03854761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12000
total energy-change (2. order) :-0.1021394E+00 (-0.7499610E-03)
number of electron 674.0000007 magnetization 0.2233222
augmentation part 200.2223050 magnetization 0.1391518
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.005548 electrons x Angstroem
Tr[quadrupol] -14417.140551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.148138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52722E-01 rms(broyden)= 0.52720E-01
rms(prec ) = 0.61469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4170
23.0578 7.1127 2.3890 2.3890 2.5792 2.5792 2.4744 1.3797 1.3797 1.3403
0.9735 0.9735 0.8855 0.8855 0.6917 0.6917 0.7665 0.6205 0.6205 0.6485
0.6485 0.3534 0.3534 0.4611 0.4287 0.3710 0.1297 0.3312 0.3040 0.2876
0.2876 0.2884 0.2219 0.2491 0.2491 0.2371 0.2409 0.1852 0.1860 0.1813
0.1645 0.1675 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.50408702
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401201.29404584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06360610
PAW double counting = 61884.13928190 -60263.10525168
entropy T*S EENTRO = 0.00089032
eigenvalues EBANDS = -2553.77671618
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14018466 eV
energy without entropy = -417.14107498 energy(sigma->0) = -417.14048143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10999
total energy-change (2. order) :-0.7929969E-01 (-0.2602442E-03)
number of electron 674.0000007 magnetization 0.0468399
augmentation part 200.2241562 magnetization 0.0166513
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.014855 electrons x Angstroem
Tr[quadrupol] -14416.660737
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.396659 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43050E-01 rms(broyden)= 0.43049E-01
rms(prec ) = 0.48054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4379
23.1917 8.1736 2.6696 2.5622 2.5622 2.3883 2.3883 1.4173 1.4173 1.3791
0.9765 0.9765 0.9771 0.9771 0.9364 0.6917 0.6917 0.6164 0.6164 0.6435
0.6435 0.6211 0.3534 0.3534 0.4536 0.3667 0.3667 0.1297 0.3229 0.3032
0.2872 0.2872 0.2803 0.2219 0.2371 0.2466 0.2466 0.2420 0.1852 0.1860
0.1813 0.1645 0.1675 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.04887846
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401191.75676114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97066981
PAW double counting = 61885.54524635 -60264.54567966
entropy T*S EENTRO = 0.00091067
eigenvalues EBANDS = -2563.81071253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21948435 eV
energy without entropy = -417.22039502 energy(sigma->0) = -417.21978791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11321
total energy-change (2. order) :-0.6675468E-01 (-0.3237587E-03)
number of electron 674.0000007 magnetization -0.2749478
augmentation part 200.2170229 magnetization -0.2637028
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.018273 electrons x Angstroem
Tr[quadrupol] -14416.507469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 1.196653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28467E-01 rms(broyden)= 0.28466E-01
rms(prec ) = 0.31218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4332
23.7118 6.6835 2.9007 2.2855 2.2855 2.3972 1.4330 1.4330 1.4312 0.9338
0.9338 0.8305 0.7733 0.7733 0.6240 0.6240 0.6440 0.6440 0.5162 0.3931
0.3931 0.3716 0.3597 0.3336 0.3169 0.2958 0.2958 0.2702 0.2702 0.2283
0.2427 0.2427 0.2465 0.1563 0.1878 0.1831 0.1831 0.1645 0.1673 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.84886867
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401191.57064224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92086367
PAW double counting = 61885.14072570 -60264.17095455
entropy T*S EENTRO = 0.00092799
eigenvalues EBANDS = -2564.78399198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28623903 eV
energy without entropy = -417.28716703 energy(sigma->0) = -417.28654837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12204
total energy-change (2. order) : 0.1985775E-01 (-0.4866480E-03)
number of electron 674.0000007 magnetization -0.0497130
augmentation part 200.2039133 magnetization 0.0397554
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.049651 electrons x Angstroem
Tr[quadrupol] -14417.273320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000072 eV
added-field ion interaction -2.510910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32393E-01 rms(broyden)= 0.32392E-01
rms(prec ) = 0.35494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4343
23.4491 7.4485 2.9220 2.3282 2.3282 1.9582 1.9582 1.4138 1.4138 0.9497
0.9497 1.0858 0.8310 0.8310 0.6480 0.6480 0.6525 0.6525 0.5263 0.4074
0.4074 0.3884 0.3640 0.3522 0.1646 0.1667 0.1681 0.1758 0.1903 0.1833
0.1833 0.3149 0.3005 0.2957 0.2685 0.2685 0.2291 0.2496 0.2496 0.2419
0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.14124375
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401209.58165354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98507691
PAW double counting = 61874.14550694 -60253.09620902
entropy T*S EENTRO = 0.00139430
eigenvalues EBANDS = -2543.18970433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26638129 eV
energy without entropy = -417.26777559 energy(sigma->0) = -417.26684605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11044
total energy-change (2. order) :-0.3780260E-01 (-0.1484512E-03)
number of electron 674.0000007 magnetization 0.1149593
augmentation part 200.1966123 magnetization 0.1609954
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.056868 electrons x Angstroem
Tr[quadrupol] -14417.229025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000095 eV
added-field ion interaction -2.366843 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14471E-01 rms(broyden)= 0.14469E-01
rms(prec ) = 0.15439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4287
23.2374 8.1545 2.9134 2.3481 2.3481 1.8906 1.7799 1.7799 1.3679 1.3679
0.9495 0.9495 0.7684 0.7684 0.6457 0.6457 0.6665 0.6665 0.5715 0.4281
0.4281 0.4017 0.3649 0.3649 0.1645 0.1679 0.1667 0.1801 0.1838 0.1838
0.1916 0.3065 0.3065 0.2693 0.2693 0.2976 0.2753 0.2753 0.2287 0.2490
0.2421 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.28528770
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401209.93156109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96250481
PAW double counting = 61871.65159938 -60250.60953792
entropy T*S EENTRO = 0.00125730
eigenvalues EBANDS = -2542.99169777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30418389 eV
energy without entropy = -417.30544119 energy(sigma->0) = -417.30460299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10725
total energy-change (2. order) :-0.1616631E-01 (-0.5918896E-04)
number of electron 674.0000007 magnetization 0.0871799
augmentation part 200.1934968 magnetization 0.0970305
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.057231 electrons x Angstroem
Tr[quadrupol] -14417.166625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000096 eV
added-field ion interaction -2.211213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12536E-01 rms(broyden)= 0.12535E-01
rms(prec ) = 0.14049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4237
23.3076 8.6321 2.9050 2.3323 2.3323 1.9418 1.9418 1.6914 1.3668 1.3668
0.9395 0.9395 0.7480 0.7480 0.7371 0.7371 0.6459 0.6459 0.6037 0.4342
0.4342 0.4232 0.4232 0.3642 0.3515 0.3344 0.1645 0.1679 0.1667 0.1789
0.1909 0.1834 0.1834 0.3189 0.3010 0.2953 0.2680 0.2680 0.2302 0.2448
0.2448 0.2389 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.44091682
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401209.51417286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95395557
PAW double counting = 61872.45745813 -60251.41393963
entropy T*S EENTRO = 0.00114163
eigenvalues EBANDS = -2543.57367356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32035020 eV
energy without entropy = -417.32149183 energy(sigma->0) = -417.32073074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10338
total energy-change (2. order) :-0.2382087E-01 (-0.2723824E-04)
number of electron 674.0000007 magnetization -0.0952684
augmentation part 200.1929903 magnetization -0.0862379
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.058715 electrons x Angstroem
Tr[quadrupol] -14417.127234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000101 eV
added-field ion interaction -2.093345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94551E-02 rms(broyden)= 0.94549E-02
rms(prec ) = 0.10201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4456
23.5113 9.3623 2.9107 2.3257 2.3257 2.2691 2.2691 1.3764 1.3764 1.2628
1.2628 0.9685 0.9685 0.7681 0.7681 0.6424 0.6424 0.6935 0.6228 0.5657
0.5657 0.4510 0.4510 0.3690 0.3690 0.3428 0.1658 0.1658 0.1646 0.1670
0.1885 0.1827 0.1843 0.3156 0.3032 0.2978 0.2906 0.2690 0.2690 0.2286
0.2446 0.2446 0.2464 0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.55877968
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401208.66283363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93071178
PAW double counting = 61872.95777236 -60251.90530617
entropy T*S EENTRO = 0.00122492
eigenvalues EBANDS = -2544.55248370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34417106 eV
energy without entropy = -417.34539599 energy(sigma->0) = -417.34457937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11722
total energy-change (2. order) :-0.5282830E-01 (-0.6976602E-04)
number of electron 674.0000007 magnetization -0.1121554
augmentation part 200.1950477 magnetization -0.0765053
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.066481 electrons x Angstroem
Tr[quadrupol] -14416.991139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000129 eV
added-field ion interaction -4.552113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12878E-01 rms(broyden)= 0.12877E-01
rms(prec ) = 0.14120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3707
20.4657 7.8782 2.0231 2.0231 2.5365 2.2763 1.9446 1.3033 1.3033 0.8746
0.8746 0.9214 0.8005 0.8005 0.7684 0.6200 0.6200 0.5945 0.5945 0.4527
0.4527 0.3832 0.1468 0.3535 0.3399 0.1650 0.1650 0.1676 0.1815 0.1863
0.2115 0.3064 0.2985 0.2864 0.2673 0.2673 0.2513 0.2398 0.2398 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.09998354
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401208.58412561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87624642
PAW double counting = 61871.21072105 -60250.14656286
entropy T*S EENTRO = 0.00129266
eigenvalues EBANDS = -2542.18251826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39699937 eV
energy without entropy = -417.39829202 energy(sigma->0) = -417.39743025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11146
total energy-change (2. order) :-0.3075716E-01 (-0.3122006E-04)
number of electron 674.0000007 magnetization -0.0793989
augmentation part 200.1948753 magnetization -0.0486567
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.078173 electrons x Angstroem
Tr[quadrupol] -14417.055009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000179 eV
added-field ion interaction -4.186528 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13404E-01 rms(broyden)= 0.13404E-01
rms(prec ) = 0.14453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3683
20.4948 8.2318 2.1077 2.1077 2.4890 2.3655 2.1160 1.3512 1.1271 1.1271
0.8882 0.8882 0.8198 0.7620 0.7620 0.5928 0.5928 0.6224 0.6224 0.5035
0.5035 0.3893 0.1377 0.3535 0.3535 0.3276 0.1650 0.1650 0.1675 0.1815
0.1863 0.2099 0.3000 0.2951 0.2844 0.2686 0.2686 0.2511 0.2407 0.2407
0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.46551899
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401209.17269403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84471681
PAW double counting = 61870.95413524 -60249.88089029
entropy T*S EENTRO = 0.00127143
eigenvalues EBANDS = -2541.96777838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42775653 eV
energy without entropy = -417.42902796 energy(sigma->0) = -417.42818034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10302
total energy-change (2. order) :-0.1814829E-01 (-0.2198115E-04)
number of electron 674.0000007 magnetization -0.0049014
augmentation part 200.1942114 magnetization 0.0192291
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.086996 electrons x Angstroem
Tr[quadrupol] -14417.097075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000221 eV
added-field ion interaction -4.139896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94417E-02 rms(broyden)= 0.94413E-02
rms(prec ) = 0.12081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3705
20.5465 8.3550 2.1707 2.1707 2.5268 2.5268 2.2024 1.5989 1.0715 1.0715
0.9090 0.9090 1.0015 0.7489 0.7489 0.5921 0.5921 0.6383 0.6383 0.6080
0.5482 0.4157 0.3898 0.1322 0.3519 0.3481 0.1651 0.1651 0.1675 0.1815
0.1862 0.2076 0.3042 0.3042 0.2918 0.2714 0.2662 0.2662 0.2497 0.2408
0.2408 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.51210827
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401210.07909729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82745228
PAW double counting = 61869.40022131 -60248.33326510
entropy T*S EENTRO = 0.00125518
eigenvalues EBANDS = -2541.10254315
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44590481 eV
energy without entropy = -417.44715999 energy(sigma->0) = -417.44632321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10430
total energy-change (2. order) :-0.9422073E-02 (-0.1544224E-04)
number of electron 674.0000007 magnetization -0.0125213
augmentation part 200.1930682 magnetization -0.0035532
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.090962 electrons x Angstroem
Tr[quadrupol] -14417.014582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000242 eV
added-field ion interaction -6.499819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41584E-02 rms(broyden)= 0.41580E-02
rms(prec ) = 0.54416E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3747
20.7306 8.6623 2.1486 2.1486 2.6080 2.6080 2.2927 1.7521 1.1364 1.1364
0.8903 0.8903 0.9900 0.7090 0.7090 0.7685 0.7685 0.5845 0.5845 0.6385
0.5556 0.4651 0.1091 0.3939 0.3939 0.3500 0.3500 0.3051 0.3051 0.1645
0.1660 0.1675 0.1814 0.1861 0.2076 0.2853 0.2696 0.2696 0.2611 0.2406
0.2406 0.2401 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.15216396
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401211.39930779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82202418
PAW double counting = 61868.70578565 -60247.64519940
entropy T*S EENTRO = 0.00128047
eigenvalues EBANDS = -2537.42003766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45532689 eV
energy without entropy = -417.45660735 energy(sigma->0) = -417.45575371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9017
total energy-change (2. order) :-0.6025397E-02 (-0.7275718E-05)
number of electron 674.0000007 magnetization -0.0477176
augmentation part 200.1927419 magnetization -0.0401942
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.098592 electrons x Angstroem
Tr[quadrupol] -14417.121518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000284 eV
added-field ion interaction -5.868402 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33037E-02 rms(broyden)= 0.33033E-02
rms(prec ) = 0.42554E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3886
20.8268 9.1290 2.9563 2.2113 2.2113 2.4547 2.4547 1.9300 1.2930 1.2930
0.9417 0.9417 0.8343 0.8343 0.7635 0.7635 0.6674 0.6674 0.5935 0.5935
0.5689 0.5013 0.1034 0.4089 0.3954 0.3520 0.3486 0.1645 0.1660 0.1675
0.1814 0.1862 0.3283 0.2083 0.3015 0.3015 0.2850 0.2705 0.2705 0.2571
0.2407 0.2407 0.2402 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.78353919
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401212.74729963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81857438
PAW double counting = 61868.07892086 -60247.01833364
entropy T*S EENTRO = 0.00128479
eigenvalues EBANDS = -2536.70600193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46135228 eV
energy without entropy = -417.46263707 energy(sigma->0) = -417.46178055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8590
total energy-change (2. order) :-0.2976832E-02 (-0.5933064E-05)
number of electron 674.0000007 magnetization -0.0036452
augmentation part 200.1927324 magnetization 0.0085252
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.105284 electrons x Angstroem
Tr[quadrupol] -14417.181594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000324 eV
added-field ion interaction -6.266729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34404E-02 rms(broyden)= 0.34400E-02
rms(prec ) = 0.35884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2703
14.9630 8.9157 2.8387 2.4645 1.7479 1.7479 1.8974 1.6668 1.6668 0.8672
0.8672 0.8555 0.8555 0.7240 0.7240 0.6867 0.5816 0.5816 0.6122 0.4292
0.4292 0.1002 0.3823 0.3642 0.3320 0.1645 0.1659 0.1679 0.1862 0.1809
0.3116 0.2983 0.2827 0.2665 0.2665 0.2535 0.2463 0.2401 0.2401 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.38517211
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401214.11693346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81682171
PAW double counting = 61867.22776811 -60246.16543842
entropy T*S EENTRO = 0.00130415
eigenvalues EBANDS = -2534.94098701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46432912 eV
energy without entropy = -417.46563327 energy(sigma->0) = -417.46476383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7834
total energy-change (2. order) :-0.7896486E-03 (-0.3379501E-05)
number of electron 674.0000007 magnetization 0.0200920
augmentation part 200.1922977 magnetization 0.0233401
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.107719 electrons x Angstroem
Tr[quadrupol] -14417.319668
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000339 eV
added-field ion interaction -4.161894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20704E-02 rms(broyden)= 0.20701E-02
rms(prec ) = 0.22670E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
15.0570 10.0232 3.0954 2.5233 1.6307 1.6307 2.0095 1.7762 1.7762 0.8748
0.8748 0.9156 0.7290 0.7290 0.7697 0.6241 0.6241 0.6811 0.6199 0.0922
0.4416 0.4416 0.3865 0.3835 0.3653 0.3318 0.1645 0.1659 0.1678 0.1862
0.1809 0.3067 0.3001 0.2741 0.2741 0.2564 0.2399 0.2399 0.2368 0.2462
0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.48999216
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401214.82653604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81724633
PAW double counting = 61867.10075009 -60246.03977575
entropy T*S EENTRO = 0.00129329
eigenvalues EBANDS = -2536.33605253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46511876 eV
energy without entropy = -417.46641206 energy(sigma->0) = -417.46554986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7137
total energy-change (2. order) :-0.5286857E-03 (-0.1841558E-05)
number of electron 674.0000007 magnetization 0.0166406
augmentation part 200.1920385 magnetization 0.0145687
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.109501 electrons x Angstroem
Tr[quadrupol] -14417.375792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000351 eV
added-field ion interaction -3.577323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23939E-02 rms(broyden)= 0.23937E-02
rms(prec ) = 0.25413E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2940
15.0569 10.7092 3.1944 2.5124 1.5833 1.5833 2.0209 1.7685 1.7685 0.9946
0.9946 0.9607 0.8347 0.8347 0.6841 0.6841 0.6690 0.5603 0.5603 0.5640
0.4662 0.0777 0.4145 0.3798 0.3645 0.3360 0.1645 0.1660 0.1678 0.1808
0.1858 0.3060 0.3060 0.2921 0.2709 0.2709 0.2545 0.2474 0.2414 0.2414
0.2347 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.07455195
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401215.46364837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81813363
PAW double counting = 61866.80963377 -60245.74804134
entropy T*S EENTRO = 0.00130491
eigenvalues EBANDS = -2536.28554569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46564745 eV
energy without entropy = -417.46695236 energy(sigma->0) = -417.46608242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6893
total energy-change (2. order) :-0.7703043E-03 (-0.1395363E-05)
number of electron 674.0000007 magnetization 0.0073822
augmentation part 200.1924208 magnetization 0.0055782
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.110373 electrons x Angstroem
Tr[quadrupol] -14417.382437
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000356 eV
added-field ion interaction -3.605789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19264E-02 rms(broyden)= 0.19261E-02
rms(prec ) = 0.19835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2943
15.0104 10.9458 3.2105 2.6245 1.6921 1.6921 2.0508 1.6047 1.6047 1.2429
1.2429 0.8518 0.8518 0.8596 0.7402 0.7102 0.7102 0.5886 0.5886 0.5997
0.0938 0.4555 0.4294 0.4220 0.3832 0.3625 0.3359 0.1855 0.1814 0.1645
0.1659 0.1677 0.3070 0.3029 0.2802 0.2694 0.2694 0.2532 0.2342 0.2406
0.2406 0.2472 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.04607957
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401215.60268110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81742779
PAW double counting = 61866.68322310 -60245.62006973
entropy T*S EENTRO = 0.00130383
eigenvalues EBANDS = -2536.11966491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46641775 eV
energy without entropy = -417.46772158 energy(sigma->0) = -417.46685236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6431
total energy-change (2. order) :-0.4487620E-03 (-0.6036633E-06)
number of electron 674.0000007 magnetization -0.0061537
augmentation part 200.1925613 magnetization -0.0068648
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.111428 electrons x Angstroem
Tr[quadrupol] -14417.380899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000363 eV
added-field ion interaction -3.972737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10725E-02 rms(broyden)= 0.10720E-02
rms(prec ) = 0.12057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3042
14.9568 10.9454 3.6453 2.7321 1.8540 1.8540 2.1018 1.9957 1.3311 1.3311
1.0242 1.0242 1.0331 0.8342 0.8342 0.6906 0.6906 0.6001 0.6001 0.5858
0.5858 0.0884 0.4455 0.4292 0.3872 0.3751 0.3590 0.1645 0.1659 0.1678
0.1841 0.1820 0.3123 0.3123 0.2955 0.2698 0.2698 0.2713 0.2315 0.2536
0.2407 0.2407 0.2470 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.67912540
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401215.87650212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81753320
PAW double counting = 61866.94213969 -60245.87649130
entropy T*S EENTRO = 0.00130623
eigenvalues EBANDS = -2535.48194131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46686652 eV
energy without entropy = -417.46817275 energy(sigma->0) = -417.46730193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6337
total energy-change (2. order) :-0.2664447E-03 (-0.4087062E-06)
number of electron 674.0000007 magnetization -0.0076204
augmentation part 200.1925987 magnetization -0.0060468
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.113394 electrons x Angstroem
Tr[quadrupol] -14417.372424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000376 eV
added-field ion interaction -4.719488 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94531E-03 rms(broyden)= 0.94481E-03
rms(prec ) = 0.12492E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1795
11.5826 7.6183 4.0269 2.2114 1.9404 1.9404 1.6319 1.6319 0.9478 0.9478
1.1203 0.7320 0.7320 0.8559 0.8559 0.7685 0.7157 0.7157 0.4919 0.0845
0.4604 0.4310 0.4059 0.3675 0.3675 0.1642 0.1677 0.1660 0.1823 0.3164
0.3013 0.3013 0.2700 0.2622 0.2622 0.2399 0.2399 0.2338 0.2465 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.93236108
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401216.36558437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81793358
PAW double counting = 61867.11873110 -60246.05175049
entropy T*S EENTRO = 0.00130601
eigenvalues EBANDS = -2534.24809357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46713296 eV
energy without entropy = -417.46843897 energy(sigma->0) = -417.46756830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4209
total energy-change (2. order) :-0.1003879E-03 (-0.1884356E-06)
number of electron 674.0000007 magnetization -0.0075379
augmentation part 200.1926267 magnetization -0.0057317
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.114475 electrons x Angstroem
Tr[quadrupol] -14417.371821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000383 eV
added-field ion interaction -5.106036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68445E-03 rms(broyden)= 0.68377E-03
rms(prec ) = 0.85741E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1772
11.7412 7.5987 4.1555 2.2493 2.0254 1.9102 1.9102 1.4185 1.3257 0.9627
0.9627 0.9365 0.7237 0.7237 0.8007 0.7429 0.7179 0.7179 0.0758 0.5052
0.5052 0.4653 0.4281 0.3673 0.3673 0.3465 0.1821 0.1642 0.1661 0.1677
0.3072 0.3072 0.2993 0.2695 0.2608 0.2608 0.2404 0.2404 0.2336 0.2398
0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.54580627
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401216.71228001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81826050
PAW double counting = 61867.10839126 -60246.04126773
entropy T*S EENTRO = 0.00130953
eigenvalues EBANDS = -2533.51541687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46723335 eV
energy without entropy = -417.46854288 energy(sigma->0) = -417.46766986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3713
total energy-change (2. order) :-0.6828187E-04 (-0.1239699E-06)
number of electron 674.0000007 magnetization -0.0030322
augmentation part 200.1926266 magnetization -0.0013185
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.115000 electrons x Angstroem
Tr[quadrupol] -14417.362853
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000387 eV
added-field ion interaction -5.472556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54711E-03 rms(broyden)= 0.54627E-03
rms(prec ) = 0.64737E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1811
11.7137 7.8286 4.3761 2.3958 2.0525 1.9678 1.9678 1.3982 1.3982 0.9818
0.9818 0.9032 0.8611 0.8611 0.7100 0.7100 0.7542 0.6852 0.6287 0.0695
0.5005 0.4498 0.4427 0.3817 0.3676 0.3676 0.1819 0.1642 0.1677 0.1661
0.3077 0.3077 0.2994 0.2910 0.2680 0.2615 0.2415 0.2415 0.2308 0.2335
0.2421 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.17928212
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401216.89509631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81851105
PAW double counting = 61867.15539254 -60246.08816999
entropy T*S EENTRO = 0.00131339
eigenvalues EBANDS = -2532.96649812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46730163 eV
energy without entropy = -417.46861502 energy(sigma->0) = -417.46773943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4041
total energy-change (2. order) :-0.3563205E-04 (-0.1262616E-06)
number of electron 674.0000007 magnetization -0.0013686
augmentation part 200.1925382 magnetization -0.0005727
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.115671 electrons x Angstroem
Tr[quadrupol] -14417.356841
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000391 eV
added-field ion interaction -5.849602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26138E-03 rms(broyden)= 0.25962E-03
rms(prec ) = 0.30457E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1871
11.8458 7.7095 4.6500 2.5455 2.0765 2.0765 2.0586 1.4120 1.4120 0.9580
0.9580 0.9819 0.9819 0.7215 0.7215 0.8377 0.8377 0.7229 0.7229 0.0666
0.5047 0.4899 0.4520 0.4149 0.3698 0.3698 0.3500 0.1642 0.1676 0.1661
0.1819 0.1862 0.3162 0.3047 0.2990 0.2785 0.2674 0.2627 0.2397 0.2397
0.2335 0.2456 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.80223176
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401217.16615628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81898423
PAW double counting = 61867.18833231 -60246.12145798
entropy T*S EENTRO = 0.00131056
eigenvalues EBANDS = -2532.31854555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46733726 eV
energy without entropy = -417.46864782 energy(sigma->0) = -417.46777411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3786
total energy-change (2. order) :-0.2448669E-04 (-0.8865468E-07)
number of electron 674.0000007 magnetization -0.0000989
augmentation part 200.1925044 magnetization 0.0002653
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.116116 electrons x Angstroem
Tr[quadrupol] -14417.347592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000394 eV
added-field ion interaction -6.218554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14992E-03 rms(broyden)= 0.14686E-03
rms(prec ) = 0.17408E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1940
11.7930 8.1595 4.7595 2.7693 2.0756 2.0756 2.0618 1.4990 1.4990 0.9392
0.9392 1.1062 1.1062 0.7154 0.7154 0.8430 0.7186 0.7186 0.7377 0.6057
0.0668 0.4984 0.4639 0.4333 0.3926 0.3687 0.3687 0.1642 0.1677 0.1661
0.1819 0.1791 0.3291 0.3076 0.3076 0.2990 0.2778 0.2643 0.2643 0.2323
0.2396 0.2396 0.2454 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.43327652
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401217.35460205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81926202
PAW double counting = 61867.19801401 -60246.13115094
entropy T*S EENTRO = 0.00131155
eigenvalues EBANDS = -2531.76143654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46736175 eV
energy without entropy = -417.46867330 energy(sigma->0) = -417.46779893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2838
total energy-change (2. order) :-0.8113260E-05 (-0.3053323E-07)
number of electron 674.0000007 magnetization -0.0000989
augmentation part 200.1925044 magnetization 0.0002653
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.116303 electrons x Angstroem
Tr[quadrupol] -14417.333086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000396 eV
added-field ion interaction -6.575558 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.07627161
Ewald energy TEWEN = 351306.37733038
-Hartree energ DENC = -401217.42686858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81937939
PAW double counting = 61867.18876336 -60246.12189362
entropy T*S EENTRO = 0.00131032
eigenvalues EBANDS = -2531.33229604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46736986 eV
energy without entropy = -417.46868019 energy(sigma->0) = -417.46780664
--------------------------------------------------------------------------------------------------------
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 -73.8354 2 -73.8338 3 -73.8388 4 -73.8284 5 -73.8325
6 -73.8135 7 -73.8320 8 -73.8293 9 -73.8221 10 -73.8290
11 -73.8327 12 -73.8333 13 -73.8195 14 -73.8294 15 -73.8295
16 -73.8145 17 -74.3569 18 -74.3479 19 -74.3585 20 -74.3463
21 -74.3520 22 -74.3490 23 -74.3462 24 -74.3324 25 -74.3532
26 -74.3577 27 -74.3460 28 -74.3386 29 -74.3656 30 -74.3611
31 -74.3295 32 -74.3624 33 -74.3580 34 -74.3343 35 -74.3819
36 -74.3535 37 -74.3434 38 -74.3521 39 -74.3491 40 -74.3508
41 -74.3475 42 -74.3602 43 -74.3532 44 -74.3456 45 -74.3415
46 -74.3525 47 -74.3538 48 -74.3424 49 -73.9291 50 -73.8119
51 -74.0425 52 -73.8240 53 -73.8241 54 -73.8473 55 -73.8297
56 -73.8590 57 -73.8192 58 -73.8280 59 -73.8433 60 -73.8478
61 -73.8593 62 -73.8237 63 -73.8661 64 -73.8572 65 -40.8500
66 -40.9848 67 -39.9146 68 -40.4013 69 -77.7388 70 -76.8188
71 -76.2115 72 -76.5824 73 -94.7626
E-fermi : -0.1785 XC(G=0): -5.1690 alpha+bet : -5.3936
Fermi energy: -0.1785333340
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4628 1.00000
2 -22.1565 1.00000
3 -21.2489 1.00000
4 -20.7753 1.00000
5 -10.5306 1.00000
6 -9.8177 1.00000
7 -9.7878 1.00000
8 -9.3356 1.00000
9 -8.4254 1.00000
10 -7.9611 1.00000
11 -7.9523 1.00000
12 -7.9506 1.00000
13 -7.9481 1.00000
14 -7.9468 1.00000
15 -7.9423 1.00000
16 -7.5473 1.00000
17 -7.3051 1.00000
18 -7.2602 1.00000
19 -7.0283 1.00000
20 -7.0202 1.00000
21 -7.0161 1.00000
22 -6.9009 1.00000
23 -6.8789 1.00000
24 -6.8752 1.00000
25 -6.8735 1.00000
26 -6.8607 1.00000
27 -6.8574 1.00000
28 -6.8529 1.00000
29 -6.8505 1.00000
30 -6.8482 1.00000
31 -6.7362 1.00000
32 -6.5381 1.00000
33 -6.4910 1.00000
34 -6.4164 1.00000
35 -6.4129 1.00000
36 -6.4094 1.00000
37 -6.1291 1.00000
38 -6.1132 1.00000
39 -6.1107 1.00000
40 -6.1089 1.00000
41 -6.1069 1.00000
42 -6.1064 1.00000
43 -6.1052 1.00000
44 -6.1046 1.00000
45 -6.1029 1.00000
46 -6.1027 1.00000
47 -6.1008 1.00000
48 -6.0981 1.00000
49 -6.0959 1.00000
50 -6.0950 1.00000
51 -6.0921 1.00000
52 -6.0084 1.00000
53 -6.0018 1.00000
54 -6.0006 1.00000
55 -5.9613 1.00000
56 -5.9539 1.00000
57 -5.9463 1.00000
58 -5.9400 1.00000
59 -5.9395 1.00000
60 -5.9371 1.00000
61 -5.8047 1.00000
62 -5.7563 1.00000
63 -5.7481 1.00000
64 -5.7455 1.00000
65 -5.7428 1.00000
66 -5.7390 1.00000
67 -5.6463 1.00000
68 -5.6252 1.00000
69 -5.6227 1.00000
70 -5.6219 1.00000
71 -5.6187 1.00000
72 -5.6181 1.00000
73 -5.5407 1.00000
74 -5.2741 1.00000
75 -5.2728 1.00000
76 -5.2714 1.00000
77 -5.2683 1.00000
78 -5.2668 1.00000
79 -5.2653 1.00000
80 -5.1825 1.00000
81 -5.1729 1.00000
82 -5.1695 1.00000
83 -5.1307 1.00000
84 -5.1109 1.00000
85 -5.1099 1.00000
86 -5.1072 1.00000
87 -5.1055 1.00000
88 -5.0737 1.00000
89 -5.0729 1.00000
90 -5.0689 1.00000
91 -5.0677 1.00000
92 -5.0629 1.00000
93 -5.0616 1.00000
94 -5.0595 1.00000
95 -4.7452 1.00000
96 -4.6755 1.00000
97 -4.6597 1.00000
98 -4.6554 1.00000
99 -4.6501 1.00000
100 -4.6468 1.00000
101 -4.6287 1.00000
102 -4.6109 1.00000
103 -4.6100 1.00000
104 -4.6078 1.00000
105 -4.6029 1.00000
106 -4.5994 1.00000
107 -4.5964 1.00000
108 -4.5946 1.00000
109 -4.5937 1.00000
110 -4.5895 1.00000
111 -4.5866 1.00000
112 -4.5808 1.00000
113 -4.5128 1.00000
114 -4.4676 1.00000
115 -4.4664 1.00000
116 -4.4641 1.00000
117 -4.4593 1.00000
118 -4.4542 1.00000
119 -4.3931 1.00000
120 -4.2613 1.00000
121 -4.1828 1.00000
122 -4.1789 1.00000
123 -4.1753 1.00000
124 -4.1688 1.00000
125 -4.1664 1.00000
126 -4.1644 1.00000
127 -4.1618 1.00000
128 -4.1583 1.00000
129 -4.0896 1.00000
130 -4.0870 1.00000
131 -4.0791 1.00000
132 -4.0416 1.00000
133 -4.0360 1.00000
134 -4.0199 1.00000
135 -4.0135 1.00000
136 -4.0118 1.00000
137 -4.0086 1.00000
138 -4.0065 1.00000
139 -3.9544 1.00000
140 -3.8754 1.00000
141 -3.8693 1.00000
142 -3.8631 1.00000
143 -3.8622 1.00000
144 -3.8596 1.00000
145 -3.8529 1.00000
146 -3.8504 1.00000
147 -3.8483 1.00000
148 -3.8232 1.00000
149 -3.7402 1.00000
150 -3.7385 1.00000
151 -3.6496 1.00000
152 -3.6388 1.00000
153 -3.6331 1.00000
154 -3.6301 1.00000
155 -3.6250 1.00000
156 -3.6170 1.00000
157 -3.5851 1.00000
158 -3.5508 1.00000
159 -3.5438 1.00000
160 -3.5396 1.00000
161 -3.3924 1.00000
162 -3.3826 1.00000
163 -3.3815 1.00000
164 -3.3812 1.00000
165 -3.3768 1.00000
166 -3.3697 1.00000
167 -3.3002 1.00000
168 -3.2895 1.00000
169 -3.2826 1.00000
170 -3.2813 1.00000
171 -3.2692 1.00000
172 -3.2656 1.00000
173 -3.2604 1.00000
174 -3.2571 1.00000
175 -3.2132 1.00000
176 -3.2106 1.00000
177 -3.1954 1.00000
178 -3.1912 1.00000
179 -3.1882 1.00000
180 -3.1861 1.00000
181 -3.1845 1.00000
182 -3.1829 1.00000
183 -3.1811 1.00000
184 -3.1797 1.00000
185 -3.1775 1.00000
186 -3.1758 1.00000
187 -3.1749 1.00000
188 -3.1722 1.00000
189 -3.1701 1.00000
190 -3.1676 1.00000
191 -3.1665 1.00000
192 -3.1651 1.00000
193 -3.1601 1.00000
194 -3.1490 1.00000
195 -3.1269 1.00000
196 -3.0526 1.00000
197 -3.0474 1.00000
198 -3.0433 1.00000
199 -3.0411 1.00000
200 -3.0374 1.00000
201 -3.0309 1.00000
202 -2.9962 1.00000
203 -2.9902 1.00000
204 -2.9822 1.00000
205 -2.9690 1.00000
206 -2.9682 1.00000
207 -2.9538 1.00000
208 -2.9127 1.00000
209 -2.8915 1.00000
210 -2.8903 1.00000
211 -2.8780 1.00000
212 -2.8637 1.00000
213 -2.8591 1.00000
214 -2.8522 1.00000
215 -2.8478 1.00000
216 -2.8435 1.00000
217 -2.6898 1.00000
218 -2.4846 1.00000
219 -2.4791 1.00000
220 -2.4760 1.00000
221 -2.4737 1.00000
222 -2.4719 1.00000
223 -2.4658 1.00000
224 -2.4279 1.00000
225 -2.4091 1.00000
226 -2.4059 1.00000
227 -2.4035 1.00000
228 -2.4019 1.00000
229 -2.3993 1.00000
230 -2.3838 1.00000
231 -2.3536 1.00000
232 -2.3499 1.00000
233 -2.3460 1.00000
234 -2.2921 1.00000
235 -2.2832 1.00000
236 -2.2678 1.00000
237 -2.2096 1.00000
238 -2.2050 1.00000
239 -2.2036 1.00000
240 -2.1981 1.00000
241 -2.1975 1.00000
242 -2.1844 1.00000
243 -2.1193 1.00000
244 -2.1146 1.00000
245 -2.1126 1.00000
246 -2.1105 1.00000
247 -2.0813 1.00000
248 -2.0079 1.00000
249 -1.8376 1.00000
250 -1.8276 1.00000
251 -1.8229 1.00000
252 -1.8075 1.00000
253 -1.8055 1.00000
254 -1.8045 1.00000
255 -1.7714 1.00000
256 -1.7554 1.00000
257 -1.7535 1.00000
258 -1.7353 1.00000
259 -1.7310 1.00000
260 -1.7284 1.00000
261 -1.7256 1.00000
262 -1.7199 1.00000
263 -1.7003 1.00000
264 -1.6973 1.00000
265 -1.6957 1.00000
266 -1.6932 1.00000
267 -1.6902 1.00000
268 -1.6833 1.00000
269 -1.5343 1.00000
270 -1.5280 1.00000
271 -1.5259 1.00000
272 -1.5155 1.00000
273 -1.5047 1.00000
274 -1.5015 1.00000
275 -1.4724 1.00000
276 -1.4648 1.00000
277 -1.4574 1.00000
278 -1.4528 1.00000
279 -1.4411 1.00000
280 -1.4208 1.00000
281 -1.4040 1.00000
282 -1.4022 1.00000
283 -1.3991 1.00000
284 -1.3923 1.00000
285 -1.3732 1.00000
286 -1.3659 1.00000
287 -1.3614 1.00000
288 -1.2543 1.00000
289 -1.2485 1.00000
290 -1.2383 1.00000
291 -1.2347 1.00000
292 -1.2336 1.00000
293 -1.2292 1.00000
294 -1.2176 1.00000
295 -1.1366 1.00000
296 -1.1293 1.00000
297 -1.1250 1.00000
298 -0.9497 1.00000
299 -0.9425 1.00000
300 -0.9054 1.00000
301 -0.7389 1.00000
302 -0.7316 1.00000
303 -0.7191 1.00000
304 -0.7148 1.00000
305 -0.7123 1.00000
306 -0.7094 1.00000
307 -0.6580 1.00000
308 -0.6543 1.00000
309 -0.6107 1.00000
310 -0.5247 1.00000
311 -0.5166 1.00000
312 -0.5128 1.00000
313 -0.5075 1.00000
314 -0.4926 1.00000
315 -0.4513 1.00000
316 -0.4027 1.00000
317 -0.3940 1.00000
318 -0.3464 1.00001
319 -0.3148 1.00040
320 -0.3107 1.00059
321 -0.3079 1.00078
322 -0.2067 0.90283
323 -0.1982 0.80625
324 -0.1531 0.12472
325 -0.1504 0.09706
326 -0.1408 0.02243
327 -0.1395 0.01495
328 -0.1373 0.00371
329 -0.1353 -0.00464
330 -0.1327 -0.01408
331 -0.1307 -0.02006
332 -0.1294 -0.02326
333 -0.1284 -0.02536
334 -0.1234 -0.03278
335 -0.1088 -0.03198
336 -0.0843 -0.01139
337 -0.0825 -0.01027
338 -0.0797 -0.00863
339 0.0607 -0.00000
340 0.0792 -0.00000
341 0.0839 -0.00000
342 0.0881 -0.00000
343 0.0992 -0.00000
344 0.1014 -0.00000
345 0.1018 -0.00000
346 0.1104 -0.00000
347 0.1166 -0.00000
348 0.1193 -0.00000
349 0.1217 -0.00000
350 0.1256 -0.00000
351 0.1285 -0.00000
352 0.1417 -0.00000
353 0.2395 -0.00000
354 0.3919 -0.00000
355 0.3970 -0.00000
356 0.4047 -0.00000
357 0.4318 -0.00000
358 0.4324 -0.00000
359 0.4339 -0.00000
360 0.5111 -0.00000
361 0.7582 -0.00000
362 0.7669 -0.00000
363 0.8053 -0.00000
364 1.2389 0.00000
365 1.8810 0.00000
366 1.8831 0.00000
367 1.8858 0.00000
368 1.8870 0.00000
369 1.8875 0.00000
370 1.8885 0.00000
371 2.1487 0.00000
372 2.1639 0.00000
373 2.1872 0.00000
374 2.1939 0.00000
375 2.2052 0.00000
376 2.2166 0.00000
377 2.2234 0.00000
378 2.2329 0.00000
379 2.3590 0.00000
380 2.4091 0.00000
381 2.4129 0.00000
382 2.4199 0.00000
383 2.4250 0.00000
384 2.4346 0.00000
385 2.4744 0.00000
386 2.5535 0.00000
387 2.5613 0.00000
388 2.5823 0.00000
389 2.8929 0.00000
390 2.8958 0.00000
391 2.9096 0.00000
392 3.4966 0.00000
393 3.5184 0.00000
394 3.5270 0.00000
395 3.5361 0.00000
396 3.5634 0.00000
397 3.6225 0.00000
398 4.1755 0.00000
399 4.3554 0.00000
400 4.3837 0.00000
401 4.4970 0.00000
402 4.5159 0.00000
403 4.6046 0.00000
404 4.7544 0.00000
405 5.1194 0.00000
406 5.2688 0.00000
407 5.2918 0.00000
408 5.3374 0.00000
409 5.3696 0.00000
410 5.4022 0.00000
411 5.4160 0.00000
412 5.4713 0.00000
413 5.4742 0.00000
414 5.5347 0.00000
415 5.7139 0.00000
416 5.8190 0.00000
417 5.8762 0.00000
418 5.8840 0.00000
419 5.9124 0.00000
420 5.9449 0.00000
421 5.9986 0.00000
422 6.0410 0.00000
423 6.1207 0.00000
424 6.3007 0.00000
425 6.3193 0.00000
426 6.4090 0.00000
427 6.4200 0.00000
428 6.4522 0.00000
429 6.4982 0.00000
430 6.5784 0.00000
431 6.6415 0.00000
432 6.7665 0.00000
433 6.8015 0.00000
434 6.8348 0.00000
435 6.8598 0.00000
436 6.9468 0.00000
437 7.0220 0.00000
438 7.0400 0.00000
439 7.1021 0.00000
440 7.1741 0.00000
441 7.1953 0.00000
442 7.2050 0.00000
443 7.2244 0.00000
444 7.2785 0.00000
445 7.3095 0.00000
446 7.3471 0.00000
447 7.3775 0.00000
448 7.4412 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.4627 1.00000
2 -22.1564 1.00000
3 -21.2487 1.00000
4 -20.7753 1.00000
5 -10.5305 1.00000
6 -9.8160 1.00000
7 -9.5459 1.00000
8 -9.3354 1.00000
9 -8.8661 1.00000
10 -8.2588 1.00000
11 -8.2538 1.00000
12 -8.1858 1.00000
13 -7.5904 1.00000
14 -7.5009 1.00000
15 -7.3660 1.00000
16 -7.3632 1.00000
17 -7.2357 1.00000
18 -7.0671 1.00000
19 -7.0331 1.00000
20 -7.0305 1.00000
21 -7.0211 1.00000
22 -7.0148 1.00000
23 -6.8634 1.00000
24 -6.8489 1.00000
25 -6.7949 1.00000
26 -6.7640 1.00000
27 -6.6908 1.00000
28 -6.6888 1.00000
29 -6.6497 1.00000
30 -6.6259 1.00000
31 -6.6222 1.00000
32 -6.5451 1.00000
33 -6.5193 1.00000
34 -6.5096 1.00000
35 -6.4928 1.00000
36 -6.4793 1.00000
37 -6.4104 1.00000
38 -6.4061 1.00000
39 -6.3918 1.00000
40 -6.3019 1.00000
41 -6.2898 1.00000
42 -6.2877 1.00000
43 -6.2643 1.00000
44 -6.2607 1.00000
45 -6.1578 1.00000
46 -6.1490 1.00000
47 -6.1355 1.00000
48 -6.0951 1.00000
49 -6.0492 1.00000
50 -6.0448 1.00000
51 -5.9841 1.00000
52 -5.9801 1.00000
53 -5.9591 1.00000
54 -5.9481 1.00000
55 -5.9277 1.00000
56 -5.9216 1.00000
57 -5.9128 1.00000
58 -5.8964 1.00000
59 -5.8892 1.00000
60 -5.8847 1.00000
61 -5.8793 1.00000
62 -5.8757 1.00000
63 -5.8722 1.00000
64 -5.8700 1.00000
65 -5.7903 1.00000
66 -5.7851 1.00000
67 -5.7301 1.00000
68 -5.7147 1.00000
69 -5.6799 1.00000
70 -5.6482 1.00000
71 -5.6183 1.00000
72 -5.5810 1.00000
73 -5.5393 1.00000
74 -5.5263 1.00000
75 -5.5239 1.00000
76 -5.4642 1.00000
77 -5.4616 1.00000
78 -5.4492 1.00000
79 -5.3330 1.00000
80 -5.3300 1.00000
81 -5.2206 1.00000
82 -5.2150 1.00000
83 -5.1537 1.00000
84 -5.1515 1.00000
85 -5.1150 1.00000
86 -5.1033 1.00000
87 -5.0899 1.00000
88 -5.0059 1.00000
89 -5.0018 1.00000
90 -4.9852 1.00000
91 -4.9799 1.00000
92 -4.9452 1.00000
93 -4.9339 1.00000
94 -4.9201 1.00000
95 -4.9105 1.00000
96 -4.8730 1.00000
97 -4.8185 1.00000
98 -4.8102 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) -37.68216
E6 (eV) : -19.9175
E8 (eV) : -17.7647
% 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 386952.65298386130.40277************ -291.73417 146.29151 184.89140
Hartree397153.16153396486.93473************ -151.25610 110.54837 190.61515
E(xc) -2990.72842 -2991.42974 -3010.56728 -0.52607 0.14764 -0.09667
Local ************************802009.05418 418.77605 -250.15070 -377.14060
n-local 307.88091 309.05078 243.41811 -1.23029 -0.26010 -0.92689
augment 3335.73866 3336.92980 3451.27463 0.99777 -0.93872 0.05958
Kinetic 9849.67134 9855.14049 10181.52756 24.16949 -5.86224 3.12877
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64849 -39.57782 -26.63054 0.00961 -0.00909 -0.03648
-------------------------------------------------------------------------------------
Total -66.36781 -64.72563 2.32337 -0.79371 -0.23335 0.49426
in kB -34.38231 -33.53157 1.20364 -0.41119 -0.12089 0.25605
external pressure = -22.24 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.108E+01 0.159E+01 0.105E+04 -.967E+00 -.153E+01 -.105E+04 -.998E-01 -.639E-01 -.484E+00 0.212E-03 -.636E-03 -.526E-02
-.397E+01 -.138E+00 0.107E+04 0.396E+01 0.171E+00 -.107E+04 0.133E-01 -.442E-01 -.413E+00 0.158E-02 0.437E-03 -.561E-02
-.113E+01 -.470E+01 0.106E+04 0.114E+01 0.467E+01 -.106E+04 -.609E-02 0.222E-01 -.451E+00 0.111E-02 0.199E-02 -.548E-02
0.377E+00 -.702E+00 0.107E+04 -.400E+00 0.690E+00 -.106E+04 0.361E-01 0.856E-02 -.393E+00 -.735E-03 -.313E-03 -.586E-02
0.241E+01 -.413E+01 0.106E+04 -.242E+01 0.408E+01 -.106E+04 0.324E-02 0.571E-01 -.431E+00 -.842E-03 0.885E-03 -.556E-02
-.326E+01 0.228E+01 0.106E+04 0.324E+01 -.225E+01 -.106E+04 0.178E-01 -.182E-01 -.465E+00 0.183E-02 -.355E-03 -.483E-02
0.704E-01 0.107E+01 0.106E+04 -.821E-01 -.105E+01 -.106E+04 0.588E-02 -.186E-01 -.428E+00 -.273E-03 -.364E-03 -.484E-02
-.148E+01 0.488E+01 0.106E+04 0.140E+01 -.485E+01 -.106E+04 0.779E-01 -.337E-01 -.427E+00 -.260E-03 -.143E-02 -.512E-02
-.460E+00 -.233E+01 0.106E+04 0.483E+00 0.234E+01 -.106E+04 -.138E-01 -.104E-02 -.418E+00 0.126E-02 0.127E-02 -.476E-02
0.630E+01 0.169E+02 -.753E+03 -.644E+01 -.169E+02 0.753E+03 0.134E+00 -.761E-01 0.166E+00 -.497E-03 -.207E-02 -.726E-02
0.145E+02 -.940E+01 -.759E+03 -.145E+02 0.936E+01 0.759E+03 -.675E-02 0.488E-01 0.290E+00 -.116E-02 0.440E-03 -.757E-02
0.168E+02 0.109E+02 -.789E+03 -.166E+02 -.108E+02 0.789E+03 -.275E+00 -.145E+00 0.512E-01 -.166E-02 -.209E-02 -.793E-02
0.639E+01 -.393E+01 -.773E+03 -.639E+01 0.392E+01 0.773E+03 -.779E-02 0.974E-02 0.410E+00 -.970E-03 -.588E-04 -.780E-02
-.494E+00 0.154E+02 -.772E+03 0.542E+00 -.154E+02 0.771E+03 -.532E-01 -.184E-01 0.474E+00 -.218E-03 -.123E-02 -.659E-02
-.128E+01 -.219E+01 -.782E+03 0.129E+01 0.220E+01 0.782E+03 -.507E-02 -.472E-02 0.446E+00 -.349E-03 0.953E-03 -.725E-02
0.484E+01 0.105E+02 -.776E+03 -.485E+01 -.105E+02 0.776E+03 0.292E-02 0.145E-01 0.429E+00 -.985E-03 -.109E-02 -.739E-02
0.679E+01 -.690E+01 -.774E+03 -.676E+01 0.692E+01 0.773E+03 -.368E-01 -.855E-03 0.474E+00 -.825E-03 0.129E-02 -.686E-02
-.137E+02 -.815E+01 -.768E+03 0.137E+02 0.814E+01 0.768E+03 0.186E-01 0.817E-02 0.436E+00 0.131E-02 0.508E-03 -.762E-02
-.150E+02 0.125E+02 -.747E+03 0.150E+02 -.125E+02 0.746E+03 0.573E-02 0.403E-01 0.451E+00 0.131E-02 -.143E-02 -.672E-02
-.738E+01 -.137E+02 -.740E+03 0.738E+01 0.137E+02 0.740E+03 0.203E-01 0.358E-03 0.293E+00 0.823E-03 0.785E-03 -.725E-02
-.674E+01 0.528E+01 -.773E+03 0.675E+01 -.533E+01 0.772E+03 0.666E-02 0.368E-01 0.502E+00 0.848E-03 -.130E-02 -.752E-02
-.687E+01 -.121E+02 -.775E+03 0.687E+01 0.120E+02 0.775E+03 0.489E-02 0.157E-01 0.456E+00 0.847E-03 0.228E-02 -.749E-02
-.267E-01 -.736E+00 -.779E+03 -.134E-01 0.753E+00 0.779E+03 0.540E-01 -.581E-02 0.479E+00 0.350E-03 0.439E-03 -.743E-02
0.125E+01 -.179E+02 -.765E+03 -.129E+01 0.179E+02 0.764E+03 0.477E-01 0.478E-02 0.485E+00 0.324E-03 0.245E-02 -.693E-02
-.452E+01 0.430E+01 -.782E+03 0.452E+01 -.429E+01 0.782E+03 0.948E-02 -.195E-02 0.382E+00 0.857E-03 0.110E-03 -.647E-02
-.245E+02 0.386E+02 -.240E+04 0.249E+02 -.389E+02 0.240E+04 -.407E+00 0.283E+00 0.190E+01 0.704E-03 -.126E-02 -.288E-02
0.171E+02 0.779E+02 -.258E+04 -.170E+02 -.782E+02 0.258E+04 -.127E+00 0.285E+00 0.992E+00 -.428E-04 -.187E-02 -.321E-02
0.775E+02 0.494E+02 -.246E+04 -.779E+02 -.498E+02 0.246E+04 0.338E+00 0.507E+00 0.257E+01 -.833E-03 -.116E-02 -.271E-02
-.287E+02 0.635E+02 -.259E+04 0.287E+02 -.635E+02 0.259E+04 -.166E-01 0.213E-01 0.649E+00 0.530E-03 -.131E-02 -.306E-02
0.174E+02 -.915E+02 -.250E+04 -.171E+02 0.921E+02 0.250E+04 -.258E+00 -.557E+00 0.932E+00 -.158E-03 0.161E-02 -.251E-02
0.743E+01 -.251E+02 -.263E+04 -.745E+01 0.251E+02 0.263E+04 0.293E-01 -.912E-02 0.910E+00 -.277E-03 0.144E-02 -.293E-02
0.502E+02 -.447E+02 -.258E+04 -.504E+02 0.449E+02 0.258E+04 0.176E+00 -.232E+00 0.828E+00 -.925E-03 0.134E-02 -.271E-02
0.488E+01 0.961E+01 -.263E+04 -.488E+01 -.964E+01 0.263E+04 0.251E-03 0.329E-01 0.963E+00 -.150E-03 0.591E-03 -.312E-02
0.255E+02 0.320E+02 -.262E+04 -.256E+02 -.323E+02 0.262E+04 0.140E+00 0.294E+00 0.114E+01 -.764E-03 -.131E-02 -.370E-02
0.237E+02 0.122E+02 -.261E+04 -.240E+02 -.122E+02 0.260E+04 0.303E+00 0.176E-01 0.112E+01 -.812E-03 -.113E-02 -.329E-02
-.151E+02 0.176E+02 -.263E+04 0.151E+02 -.176E+02 0.263E+04 0.181E-01 -.491E-03 0.972E+00 0.283E-03 -.630E-03 -.372E-02
-.686E+02 0.157E+02 -.256E+04 0.687E+02 -.157E+02 0.256E+04 -.595E-01 -.163E-01 0.709E+00 0.951E-03 -.106E-02 -.319E-02
-.824E+01 -.789E+01 -.263E+04 0.823E+01 0.784E+01 0.263E+04 0.628E-02 0.624E-01 0.989E+00 0.175E-03 0.787E-03 -.350E-02
-.523E+02 -.724E+02 -.255E+04 0.524E+02 0.724E+02 0.255E+04 0.112E-01 0.103E+00 0.266E+00 0.953E-03 0.130E-02 -.288E-02
-.417E+01 -.437E+02 -.262E+04 0.421E+01 0.437E+02 0.262E+04 -.333E-01 0.656E-01 0.956E+00 0.258E-03 0.180E-02 -.343E-02
-.192E+02 -.248E+02 -.262E+04 0.191E+02 0.248E+02 0.262E+04 0.631E-01 0.213E-01 0.984E+00 0.142E-03 0.943E-03 -.309E-02
-.521E+02 0.842E+02 -.283E+03 0.556E+02 -.892E+02 0.282E+03 -.413E+01 0.608E+01 0.307E+00 0.427E-04 -.127E-03 0.375E-04
-.548E+02 -.734E+02 -.267E+03 0.595E+02 0.798E+02 0.264E+03 -.437E+01 -.625E+01 0.268E+01 0.428E-04 0.222E-04 0.470E-04
-.359E+02 0.117E+02 -.314E+03 0.436E+02 -.125E+02 0.316E+03 -.753E+01 0.843E+00 -.161E+01 -.445E-04 -.498E-04 0.134E-03
0.400E+02 -.875E+02 -.322E+03 -.422E+02 0.954E+02 0.323E+03 0.209E+01 -.787E+01 -.132E+01 -.137E-03 0.109E-03 0.208E-03
-.302E+00 0.293E+02 -.170E+04 -.353E+02 -.287E+02 0.172E+04 0.362E+02 -.229E+01 -.120E+02 0.159E-03 -.166E-03 0.796E-04
0.164E+03 0.434E+02 -.186E+04 -.189E+03 -.761E+02 0.185E+04 0.251E+02 0.325E+02 0.477E+01 -.720E-03 -.190E-03 0.108E-02
-.320E+03 0.337E+02 -.149E+04 0.366E+03 -.341E+02 0.149E+04 -.467E+02 0.383E+00 0.938E+01 0.132E-02 -.235E-03 0.216E-02
0.157E+03 -.257E+03 -.151E+04 -.185E+03 0.303E+03 0.152E+04 0.272E+02 -.440E+02 -.350E+01 -.652E-03 0.112E-02 0.263E-02
0.651E+02 0.222E+03 -.157E+04 -.692E+02 -.228E+03 0.157E+04 0.622E+01 0.523E+01 -.308E+01 -.385E-04 -.520E-03 0.246E-02
-----------------------------------------------------------------------------------------------
-.342E+02 0.148E+02 0.492E+01 0.341E-12 0.853E-13 -.152E-10 0.342E+02 -.148E+02 -.466E+01 -.393E-05 0.199E-04 -.258E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05235 6.38732 0.00220 -0.004503 0.002783 -0.015766
9.66716 8.78600 0.00113 -0.001091 -0.002072 -0.024590
8.28197 6.38711 0.00291 0.002105 0.005846 -0.011080
6.89555 8.78746 29.05157 -0.001305 0.000752 -0.026549
12.43860 3.98527 0.00373 0.005031 -0.000773 -0.000135
11.05244 1.58563 29.05235 0.002303 0.005467 -0.011347
9.66735 3.98563 29.05219 0.001035 -0.000172 -0.021251
2.73722 1.58618 0.00329 0.002886 0.008995 -0.000513
15.21043 8.78822 0.00123 -0.001219 0.000306 -0.019935
13.82417 6.38747 0.00303 -0.004878 -0.001661 -0.007646
12.43877 8.78697 0.00032 -0.000503 0.000309 -0.020998
5.50985 6.38723 0.00369 0.001867 0.001770 -0.006682
8.28238 1.58487 0.00043 0.000064 0.001778 -0.014121
6.89616 3.98585 0.00366 -0.003258 0.001348 -0.010850
5.51000 1.58503 0.00338 -0.006338 -0.000595 -0.004610
4.12345 3.98597 0.00161 -0.005162 -0.000255 -0.004860
12.43859 7.18397 2.29552 0.000130 -0.003959 -0.038837
11.05456 4.78546 2.29417 0.000224 -0.005434 -0.036465
9.66734 7.18535 2.29936 0.002624 -0.004307 -0.030653
13.82878 4.78305 2.30363 -0.005755 -0.007986 -0.028609
11.05162 9.58592 2.29511 0.002834 -0.002289 -0.038905
4.12360 2.38921 2.30333 0.007412 -0.002468 -0.005603
8.28305 9.58725 2.29290 0.003104 0.001254 -0.043524
12.44744 2.38945 2.30322 0.016616 0.001625 -0.015949
8.28095 4.78636 2.29511 0.003168 -0.010844 -0.043957
6.89620 7.18555 2.29614 0.004708 -0.005336 -0.038157
5.50674 4.78384 2.30122 0.012369 -0.003840 -0.058027
15.21077 7.18084 2.29595 -0.005146 0.005342 -0.059696
9.66893 2.38431 2.29512 0.002010 0.006751 -0.026103
13.82531 9.58702 2.29523 -0.006090 -0.000268 -0.038140
6.89037 2.38746 2.29704 0.000442 -0.005998 -0.045440
16.59759 9.58689 2.29385 0.010459 0.009661 -0.047675
5.50335 3.18251 4.55927 -0.003995 0.001185 0.032508
4.12616 5.58007 4.55707 0.003132 0.007599 0.022793
2.75477 3.18731 4.57969 0.007257 0.005989 0.080917
12.43786 5.57942 4.54826 -0.010781 -0.003187 0.027355
6.90001 0.78175 4.54554 -0.005077 -0.000184 0.032927
11.05595 7.98112 4.54693 0.003415 0.003349 0.023490
4.12430 0.77668 4.54780 -0.004029 -0.005623 0.040501
13.82835 7.98329 4.54200 -0.001475 0.017492 0.009557
9.66754 5.57708 4.55067 -0.000897 -0.003031 0.033677
8.28533 3.17564 4.54007 0.003599 -0.011661 0.003284
6.89935 5.58269 4.54752 0.024749 0.019059 -0.022727
11.05647 3.17788 4.54472 0.015956 -0.004762 0.024956
8.28054 7.98112 4.54769 -0.003215 0.004683 0.023061
1.35159 0.78170 4.54368 0.014133 0.011588 0.033449
5.50802 7.98490 4.54114 0.001705 0.034285 -0.019445
9.66899 0.78063 4.55106 0.007611 0.005638 0.018901
6.91741 3.96812 6.80313 -0.035453 -0.003027 -0.105590
5.51670 1.55551 6.83896 -0.021776 0.005727 0.032013
4.12320 3.98137 6.89087 -0.029480 0.070159 0.113147
8.28728 1.56958 6.85516 0.006342 -0.017112 0.021749
5.52622 6.39932 6.82483 -0.013530 0.042652 -0.055335
15.21178 8.77804 6.84511 0.003210 0.010462 0.028565
13.81221 6.38942 6.83043 0.006103 0.020211 0.005738
12.44130 8.77348 6.84319 -0.002281 0.010136 0.022170
2.73341 1.55629 6.84180 0.014295 0.020235 0.051554
12.42396 3.97410 6.84297 0.008013 0.007883 0.043142
11.05379 1.57199 6.84579 0.002283 0.003871 0.022890
9.67494 3.97292 6.85029 0.019073 0.010350 0.015241
9.66893 8.76788 6.84416 -0.004319 0.007384 0.022104
8.28988 6.37490 6.86293 0.039664 0.039625 -0.007588
6.89905 8.77339 6.84259 0.008844 0.015249 0.023650
11.05072 6.37402 6.84653 -0.008535 0.005400 0.022640
7.59276 3.51639 9.46320 -0.635375 1.118514 -0.334072
7.55830 5.08761 9.18754 0.231378 0.179485 -0.147448
5.35932 4.38081 9.38116 0.135421 -0.005002 -0.182305
4.17220 5.39905 9.33080 -0.106001 -0.006758 -0.128718
7.00826 4.34104 9.51282 0.561462 -1.676414 -0.383776
4.39481 4.45987 9.17539 -0.538879 -0.243388 0.162789
8.69184 4.30140 11.54029 -0.961690 0.002287 0.674962
6.53630 5.49947 11.92857 -0.849475 1.658783 0.458960
7.24621 4.27448 11.83972 2.082477 -1.354866 0.054990
-----------------------------------------------------------------------------------
total drift: 0.000194 0.000452 -0.000336
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1495291592 eV
energy without entropy= -455.1508394835 energy(sigma->0) = -455.14996593
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.791
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.791
6 0.375 0.213 7.204 7.793
7 0.375 0.214 7.203 7.791
8 0.375 0.214 7.202 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 7.792
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.376 0.213 7.203 7.791
17 0.366 0.274 7.197 7.837
18 0.366 0.274 7.198 7.837
19 0.366 0.274 7.197 7.837
20 0.365 0.274 7.198 7.837
21 0.366 0.274 7.198 7.837
22 0.366 0.274 7.198 7.837
23 0.366 0.274 7.198 7.838
24 0.365 0.273 7.200 7.838
25 0.366 0.274 7.198 7.837
26 0.366 0.274 7.197 7.838
27 0.366 0.274 7.198 7.838
28 0.365 0.274 7.200 7.839
29 0.366 0.274 7.195 7.835
30 0.366 0.274 7.196 7.836
31 0.365 0.273 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 7.839
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 0.273 7.198 7.837
39 0.366 0.274 7.199 7.838
40 0.366 0.274 7.199 7.839
41 0.365 0.273 7.199 7.837
42 0.367 0.275 7.197 7.839
43 0.366 0.275 7.199 7.840
44 0.366 0.274 7.199 7.838
45 0.365 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 0.224 7.215 7.811
50 0.375 0.213 7.209 7.797
51 0.352 0.227 7.180 7.760
52 0.376 0.216 7.205 7.797
53 0.376 0.216 7.218 7.809
54 0.376 0.216 7.202 7.794
55 0.377 0.216 7.211 7.803
56 0.376 0.217 7.200 7.793
57 0.374 0.213 7.207 7.794
58 0.375 0.214 7.206 7.795
59 0.376 0.215 7.202 7.793
60 0.377 0.218 7.204 7.799
61 0.377 0.216 7.200 7.793
62 0.378 0.218 7.208 7.804
63 0.377 0.217 7.200 7.793
64 0.377 0.216 7.200 7.793
65 1.112 0.573 0.324 2.010
66 1.146 0.630 0.349 2.126
67 1.159 0.726 0.352 2.237
68 1.170 0.624 0.350 2.144
69 0.148 0.641 0.000 0.789
70 0.147 0.641 0.000 0.788
71 0.155 0.622 0.000 0.777
72 0.154 0.629 0.000 0.783
73 0.521 0.697 0.114 1.332
--------------------------------------------------
tot 29.41 21.44 462.33 513.18
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): 6326.328
User time (sec): 4932.834
System time (sec): 1393.494
Elapsed time (sec): 6329.826
Maximum memory used (kb): 219956.
Average memory used (kb): N/A
Minor page faults: 190283
Major page faults: 0
Voluntary context switches: 2928