iterations/neb0_image01_iter18_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.18 18:47:27
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.664 0.665 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 7 2.77 6 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 0.000- 13 2.77 9 2.77 7 2.77 5 2.77 4 2.77 8 2.77 29 2.80 32 2.80
24 2.81
7 0.664 0.415 0.000- 6 2.77 14 2.77 5 2.77 13 2.77 3 2.77 1 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 17 2.79 28 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 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 15 2.80 2 2.80 11 2.80
22 0.248 0.249 0.079- 33 2.76 24 2.76 39 2.76 20 2.76 27 2.77 31 2.77 35 2.77 23 2.77
21 2.77 16 2.80 8 2.80 15 2.80
23 0.248 0.999 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 0.499 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 2.76 29 2.77 30 2.77 26 2.77 23 2.77 28 2.78
24 2.78 9 2.80 4 2.80 6 2.80
33 0.331 0.331 0.157- 35 2.75 22 2.76 34 2.76 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 0.156- 19 2.76 17 2.76 21 2.76 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.332 0.081 0.157- 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 2.81
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 2.76 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 0.165 0.162 0.235- 63 2.75 61 2.77 59 2.77 50 2.78 35 2.79 46 2.79 58 2.79 39 2.79
51 2.80
58 0.914 0.414 0.236- 60 2.75 64 2.76 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 57 2.77 52 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 2.81
62 0.416 0.664 0.236- 66 2.76 64 2.76 61 2.76 53 2.76 49 2.77 60 2.77 63 2.77 41 2.81
43 2.81 45 2.82
63 0.165 0.914 0.236- 53 2.74 57 2.75 61 2.77 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 2.76 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 0.97 65 1.60 67 2.32 49 2.71 62 2.76
67 0.255 0.456 0.323- 70 0.98 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 0.453 0.328- 66 0.97 65 1.01
70 0.164 0.465 0.316- 68 0.98 67 0.98
71 0.559 0.448 0.397-
72 0.303 0.573 0.411-
73 0.433 0.445 0.407-
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)
0.664267780 0.665234980 0.000087730
0.414411720 0.915063110 0.000052920
0.414395010 0.665212620 0.000111180
0.164348090 0.915211220 0.999986230
0.914381940 0.415066740 0.000136910
0.914320020 0.165139860 0.000010530
0.664407660 0.415103280 0.000006530
0.164288700 0.165194210 0.000121920
0.914282390 0.915289570 0.000055370
0.914266720 0.665253420 0.000114330
0.664352070 0.915161110 0.000024660
0.164353050 0.665227240 0.000136420
0.664507750 0.165063660 0.000027380
0.414445940 0.415125050 0.000135830
0.414442680 0.165081010 0.000125910
0.164352560 0.415138010 0.000065980
0.747808530 0.748215290 0.079015250
0.747873980 0.498408870 0.078969220
0.497779730 0.748356460 0.079143990
0.998222800 0.498162530 0.079288960
0.497629960 0.998374260 0.079001460
0.247514170 0.248831100 0.079275200
0.247843610 0.998508450 0.078927530
0.998268010 0.248852110 0.079272230
0.497659570 0.498503480 0.079001930
0.247819490 0.748378420 0.079035470
0.247563650 0.498241820 0.079211870
0.998014440 0.747889740 0.079033280
0.747937770 0.248323340 0.078999420
0.747751430 0.998487970 0.079005360
0.497167050 0.248651640 0.079068080
0.997802640 0.998469600 0.078959640
0.330651930 0.331456970 0.156922540
0.081587920 0.581150430 0.156853080
0.082480590 0.331951050 0.157610590
0.831307010 0.581098640 0.156543650
0.581648850 0.081417220 0.156448180
0.581590060 0.831229240 0.156498900
0.331550670 0.080893840 0.156525520
0.831543140 0.831447830 0.156331670
0.581551330 0.580853960 0.156624740
0.581933850 0.330748100 0.156265170
0.331565950 0.581430770 0.156527010
0.831757620 0.330977220 0.156422520
0.331262260 0.831229700 0.156524820
0.081196520 0.081407380 0.156384990
0.080998960 0.831605880 0.156308330
0.831455470 0.081298840 0.156641450
0.417308850 0.413279610 0.234203570
0.416597520 0.161994620 0.235395660
0.164604260 0.414591800 0.237169990
0.665739350 0.163478600 0.235957280
0.165209890 0.666455520 0.234934830
0.914929120 0.914229380 0.235608710
0.913085320 0.665443700 0.235112100
0.665285080 0.913749890 0.235545270
0.165497360 0.162074840 0.235490110
0.913643070 0.413897180 0.235532590
0.915153480 0.163719580 0.235634510
0.665749960 0.413770460 0.235791950
0.415519860 0.913172620 0.235578740
0.415740220 0.663925280 0.236225890
0.165393310 0.913745930 0.235523880
0.664817060 0.663852200 0.235660460
0.501693320 0.366073810 0.325830190
0.416591150 0.529633780 0.316314190
0.255037850 0.456338860 0.322934280
0.095325240 0.562250710 0.321197920
0.406336490 0.452755880 0.327598750
0.164376380 0.464738250 0.315779270
0.558720730 0.447634600 0.397167210
0.302578170 0.572961610 0.410565420
0.432668060 0.445133440 0.407186740
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)
0.66426778 0.66523498 0.00008773
0.41441172 0.91506311 0.00005292
0.41439501 0.66521262 0.00011118
0.16434809 0.91521122 0.99998623
0.91438194 0.41506674 0.00013691
0.91432002 0.16513986 0.00001053
0.66440766 0.41510328 0.00000653
0.16428870 0.16519421 0.00012192
0.91428239 0.91528957 0.00005537
0.91426672 0.66525342 0.00011433
0.66435207 0.91516111 0.00002466
0.16435305 0.66522724 0.00013642
0.66450775 0.16506366 0.00002738
0.41444594 0.41512505 0.00013583
0.41444268 0.16508101 0.00012591
0.16435256 0.41513801 0.00006598
0.74780853 0.74821529 0.07901525
0.74787398 0.49840887 0.07896922
0.49777973 0.74835646 0.07914399
0.99822280 0.49816253 0.07928896
0.49762996 0.99837426 0.07900146
0.24751417 0.24883110 0.07927520
0.24784361 0.99850845 0.07892753
0.99826801 0.24885211 0.07927223
0.49765957 0.49850348 0.07900193
0.24781949 0.74837842 0.07903547
0.24756365 0.49824182 0.07921187
0.99801444 0.74788974 0.07903328
0.74793777 0.24832334 0.07899942
0.74775143 0.99848797 0.07900536
0.49716705 0.24865164 0.07906808
0.99780264 0.99846960 0.07895964
0.33065193 0.33145697 0.15692254
0.08158792 0.58115043 0.15685308
0.08248059 0.33195105 0.15761059
0.83130701 0.58109864 0.15654365
0.58164885 0.08141722 0.15644818
0.58159006 0.83122924 0.15649890
0.33155067 0.08089384 0.15652552
0.83154314 0.83144783 0.15633167
0.58155133 0.58085396 0.15662474
0.58193385 0.33074810 0.15626517
0.33156595 0.58143077 0.15652701
0.83175762 0.33097722 0.15642252
0.33126226 0.83122970 0.15652482
0.08119652 0.08140738 0.15638499
0.08099896 0.83160588 0.15630833
0.83145547 0.08129884 0.15664145
0.41730885 0.41327961 0.23420357
0.41659752 0.16199462 0.23539566
0.16460426 0.41459180 0.23716999
0.66573935 0.16347860 0.23595728
0.16520989 0.66645552 0.23493483
0.91492912 0.91422938 0.23560871
0.91308532 0.66544370 0.23511210
0.66528508 0.91374989 0.23554527
0.16549736 0.16207484 0.23549011
0.91364307 0.41389718 0.23553259
0.91515348 0.16371958 0.23563451
0.66574996 0.41377046 0.23579195
0.41551986 0.91317262 0.23557874
0.41574022 0.66392528 0.23622589
0.16539331 0.91374593 0.23552388
0.66481706 0.66385220 0.23566046
0.50169332 0.36607381 0.32583019
0.41659115 0.52963378 0.31631419
0.25503785 0.45633886 0.32293428
0.09532524 0.56225071 0.32119792
0.40633649 0.45275588 0.32759875
0.16437638 0.46473825 0.31577927
0.55872073 0.44763460 0.39716721
0.30257817 0.57296161 0.41056542
0.43266806 0.44513344 0.40718674
position of ions in cartesian coordinates (Angst):
11.05236686 6.38727814 0.00254877
9.66714747 8.78601212 0.00153745
8.28192859 6.38706345 0.00323005
6.89553814 8.78743421 29.05201068
12.43856240 3.98527858 0.00397757
11.05241881 1.58559644 0.00030592
9.66732520 3.98562942 0.00018971
2.73719812 1.58611829 0.00354207
15.21041879 8.78818649 0.00160863
13.82418224 6.38745519 0.00332156
12.43875431 8.78695308 0.00071643
5.50981951 6.38720383 0.00396333
8.28235283 1.58486481 0.00079546
6.89614538 3.98583844 0.00394619
5.51000268 1.58503139 0.00365799
4.12345702 3.98596288 0.00191688
12.43857195 7.18401664 2.29558350
11.05450826 4.78549111 2.29424621
9.66731030 7.18537209 2.29932370
13.82873493 4.78312586 2.30353543
11.05161092 9.58592720 2.29518286
4.12354745 2.38916096 2.30313567
8.28299860 9.58721563 2.29303502
12.44719640 2.38936269 2.30304939
8.28093067 4.78639951 2.29519652
6.89614794 7.18558294 2.29617094
5.50669181 4.78388717 2.30129578
15.21077509 7.18089086 2.29610731
9.66887894 2.38428569 2.29512360
13.82531290 9.58701899 2.29529617
6.89042905 2.38743787 2.29711834
16.59750373 9.58684261 2.29396789
5.50331980 3.18249630 4.55897808
4.12613526 5.57993724 4.55696010
2.75460797 3.18724022 4.57896760
12.43790847 5.57943998 4.54797042
6.90001469 0.78173043 4.54519678
11.05590811 7.98107814 4.54667032
4.12429994 0.77670518 4.54744370
13.82832456 7.98317694 4.54181189
9.66753594 5.57709067 4.55032628
8.28532765 3.17569005 4.53987990
6.89917064 5.58262893 4.54748698
11.05636883 3.17788996 4.54445130
8.28055146 7.98108255 4.54742336
1.35149538 0.78163595 4.54336096
5.50799271 7.98469446 4.54113380
9.66893938 0.78059380 4.55081174
6.91765607 3.96811938 6.80417831
5.51678392 1.55539731 6.83881140
4.12321970 3.98071842 6.89035996
8.28722076 1.56964579 6.85512781
5.52612812 6.39899720 6.82542318
15.21171191 8.77800704 6.84500101
13.81213898 6.38928217 6.83057330
12.44127547 8.77340319 6.84315793
2.73330634 1.55616754 6.84155540
12.42388722 3.97404901 6.84278954
11.05378604 1.57195957 6.84575057
9.67481872 3.97283230 6.85032458
9.66895347 8.76786052 6.84413031
8.28970649 6.37470301 6.86293158
6.89900363 8.77336517 6.84253650
11.05079130 6.37400133 6.84650448
7.59153524 3.51487116 9.46615251
7.55470249 5.08529823 9.18968977
5.35727056 4.38155436 9.38201934
4.17366990 5.39847088 9.33157390
7.01484133 4.34715224 9.51753344
4.39867754 4.46220141 9.17414905
8.67592055 4.29798008 11.53866491
6.53083767 5.50131198 11.92791521
7.26452219 4.27396511 11.82975641
--------------------------------------------------------------------------------------------------------
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) : 0.4224603E+04 (-0.2538600E+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] -14419.349245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010536 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64168898
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401824.00488422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.98545548
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00337268
eigenvalues EBANDS = 2463.76196460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.60263797 eV
energy without entropy = 4224.60601064 energy(sigma->0) = 4224.60376219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4328509E+04 (-0.3932482E+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] -14419.349245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010536 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64168898
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401824.00488422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.98545548
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00331842
eigenvalues EBANDS = -1864.74689930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.90617168 eV
energy without entropy = -103.90285326 energy(sigma->0) = -103.90506554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3228648E+03 (-0.3018362E+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] -14419.349245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010536 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64168898
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401824.00488422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.98545548
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01354738
eigenvalues EBANDS = -2187.62861110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.77101768 eV
energy without entropy = -426.78456506 energy(sigma->0) = -426.77553347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.8550921E+01 (-0.8449476E+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] -14419.349245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010536 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64168898
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401824.00488422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.98545548
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01439443
eigenvalues EBANDS = -2196.18037919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.32193872 eV
energy without entropy = -435.33633315 energy(sigma->0) = -435.32673686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11216
total energy-change (2. order) :-0.2844854E+00 (-0.2837946E+00)
number of electron 674.0000007 magnetization 69.8792180
augmentation part 188.3764817 magnetization 53.6126094
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14419.349245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10050E+02 rms(broyden)= 0.10049E+02
rms(prec ) = 0.10124E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64168898
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401824.00488422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.98545548
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01438482
eigenvalues EBANDS = -2196.46485498
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.60642413 eV
energy without entropy = -435.62080894 energy(sigma->0) = -435.61121906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9717
total energy-change (2. order) : 0.4788260E+02 (-0.1098367E+02)
number of electron 674.0000007 magnetization 66.9911669
augmentation part 199.4489141 magnetization 50.6437780
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.748072 electrons x Angstroem
Tr[quadrupol] -14406.736662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016372 eV
added-field ion interaction 35.599924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71861E+01 rms(broyden)= 0.71855E+01
rms(prec ) = 0.76528E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9310
0.9310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.23577773
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -400974.74530510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.79156064
PAW double counting = 52153.25360826 -50445.26567730
entropy T*S EENTRO = 0.02110948
eigenvalues EBANDS = -2948.38476371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.72382793 eV
energy without entropy = -387.74493741 energy(sigma->0) = -387.73086442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11236
total energy-change (2. order) :-0.3776391E+03 (-0.4068708E+02)
number of electron 674.0000006 magnetization 65.3582792
augmentation part 182.2340908 magnetization 47.9510811
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.203635 electrons x Angstroem
Tr[quadrupol] -14420.125457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.125889 eV
added-field ion interaction -239.696057 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14504E+02 rms(broyden)= 0.14504E+02
rms(prec ) = 0.19284E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6299
1.1002 0.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1112.83027863
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401861.69448802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.40368687
PAW double counting = 56294.13206170 -54620.73471868
entropy T*S EENTRO = 0.00465616
eigenvalues EBANDS = -2120.67423630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -765.36289756 eV
energy without entropy = -765.36755372 energy(sigma->0) = -765.36444961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10090
total energy-change (2. order) : 0.2664985E+03 (-0.1139819E+02)
number of electron 674.0000007 magnetization 62.6206907
augmentation part 196.2699176 magnetization 49.9644656
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 2.644719 electrons x Angstroem
Tr[quadrupol] -14422.246156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.204627 eV
added-field ion interaction 102.186635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91324E+01 rms(broyden)= 0.91320E+01
rms(prec ) = 0.10414E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6427
1.4280 0.3390 0.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1455.63423401
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401547.70256461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.64927154
PAW double counting = 58336.31344093 -56687.88488990
entropy T*S EENTRO = 0.01064945
eigenvalues EBANDS = -2486.25442616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.86442266 eV
energy without entropy = -498.87507211 energy(sigma->0) = -498.86797248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10205
total energy-change (2. order) : 0.9173670E+02 (-0.6906245E+01)
number of electron 674.0000007 magnetization 60.3821073
augmentation part 201.1120119 magnetization 48.0433108
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.001967 electrons x Angstroem
Tr[quadrupol] -14399.474289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.087754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53507E+01 rms(broyden)= 0.53505E+01
rms(prec ) = 0.69170E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7066
1.7020 0.6089 0.3919 0.1237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56447149
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -400915.75523168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.91062578
PAW double counting = 61034.27007345 -59414.54847290
entropy T*S EENTRO = 0.00016015
eigenvalues EBANDS = -2899.93921212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.12772376 eV
energy without entropy = -407.12788390 energy(sigma->0) = -407.12777714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10298
total energy-change (2. order) : 0.1244049E+02 (-0.4187133E+01)
number of electron 674.0000007 magnetization 58.7043228
augmentation part 200.1516144 magnetization 43.7903801
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -2.110658 electrons x Angstroem
Tr[quadrupol] -14421.895239
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.130328 eV
added-field ion interaction -81.551620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43391E+01 rms(broyden)= 0.43386E+01
rms(prec ) = 0.61319E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6920
1.8627 0.6677 0.4009 0.4009 0.1276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1271.97027668
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401491.81165264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.08221336
PAW double counting = 61426.65214593 -59799.58797238
entropy T*S EENTRO = -0.01171559
eigenvalues EBANDS = -2237.35038972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.68723229 eV
energy without entropy = -394.67551670 energy(sigma->0) = -394.68332709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10318
total energy-change (2. order) : 0.2651958E+01 (-0.2476049E+01)
number of electron 674.0000007 magnetization 56.9479397
augmentation part 199.3901526 magnetization 41.3876560
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.370121 electrons x Angstroem
Tr[quadrupol] -14435.008994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004008 eV
added-field ion interaction -14.300739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47666E+01 rms(broyden)= 0.47663E+01
rms(prec ) = 0.61263E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6783
2.1671 0.7447 0.4145 0.4145 0.1304 0.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.34747857
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401725.86836524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.41920968
PAW double counting = 61904.36845583 -60278.83890333
entropy T*S EENTRO = -0.00346499
eigenvalues EBANDS = -2068.82954693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.03527432 eV
energy without entropy = -392.03180933 energy(sigma->0) = -392.03411932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9956
total energy-change (2. order) : 0.1643716E+02 (-0.7779482E+00)
number of electron 674.0000007 magnetization 56.0208687
augmentation part 200.4710346 magnetization 40.2146895
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.255993 electrons x Angstroem
Tr[quadrupol] -14426.614021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001917 eV
added-field ion interaction 10.654852 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29007E+01 rms(broyden)= 0.28999E+01
rms(prec ) = 0.36441E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6379
2.0571 0.6548 0.6548 0.3599 0.3599 0.1291 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.30516005
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401533.46107427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50144954
PAW double counting = 62685.70728406 -61069.49515284
entropy T*S EENTRO = 0.00386873
eigenvalues EBANDS = -2259.52950995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.59811258 eV
energy without entropy = -375.60198131 energy(sigma->0) = -375.59940216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10148
total energy-change (2. order) : 0.5035076E+00 (-0.2960481E+00)
number of electron 674.0000007 magnetization 55.3472765
augmentation part 200.8702601 magnetization 39.1332575
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.385081 electrons x Angstroem
Tr[quadrupol] -14422.194685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004338 eV
added-field ion interaction 11.431959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23832E+01 rms(broyden)= 0.23831E+01
rms(prec ) = 0.31018E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5999
2.0868 0.5710 0.5002 0.5002 0.3964 0.3964 0.1294 0.2186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.07984645
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401436.44772510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.33619152
PAW double counting = 62413.33000693 -60794.74052348
entropy T*S EENTRO = -0.00067275
eigenvalues EBANDS = -2358.02159068
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.09460502 eV
energy without entropy = -375.09393227 energy(sigma->0) = -375.09438077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10175
total energy-change (2. order) : 0.8312437E+00 (-0.1358946E+00)
number of electron 674.0000007 magnetization 54.0009509
augmentation part 200.9135868 magnetization 38.1684521
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.378146 electrons x Angstroem
Tr[quadrupol] -14419.144788
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004183 eV
added-field ion interaction 8.969581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15608E+01 rms(broyden)= 0.15607E+01
rms(prec ) = 0.18421E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6173
2.1418 0.7244 0.7244 0.6318 0.3838 0.3838 0.1293 0.2325 0.2040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.61762330
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401377.53480332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.31960918
PAW double counting = 62459.90617382 -60841.70313831
entropy T*S EENTRO = -0.01436807
eigenvalues EBANDS = -2411.22431999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.26336130 eV
energy without entropy = -374.24899324 energy(sigma->0) = -374.25857195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10480
total energy-change (2. order) :-0.3078901E+01 (-0.1218988E+00)
number of electron 674.0000007 magnetization 51.9673924
augmentation part 201.0396474 magnetization 35.8594526
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.415225 electrons x Angstroem
Tr[quadrupol] -14414.345214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005044 eV
added-field ion interaction 9.849081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12687E+01 rms(broyden)= 0.12685E+01
rms(prec ) = 0.14454E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6274
2.0932 0.8650 0.8650 0.5843 0.5843 0.3611 0.3611 0.1293 0.2281 0.2026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.49626246
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401287.01735189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.29382396
PAW double counting = 62583.18816866 -60966.19709436
entropy T*S EENTRO = -0.00719378
eigenvalues EBANDS = -2501.46873910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.34226197 eV
energy without entropy = -377.33506819 energy(sigma->0) = -377.33986404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10703
total energy-change (2. order) :-0.5708269E+01 (-0.1383239E+00)
number of electron 674.0000007 magnetization 49.6008945
augmentation part 200.9033113 magnetization 34.3352196
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.480384 electrons x Angstroem
Tr[quadrupol] -14413.662803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006751 eV
added-field ion interaction 27.160791 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14200E+01 rms(broyden)= 0.14200E+01
rms(prec ) = 0.17282E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6457
1.8608 1.1138 1.1138 0.6848 0.6848 0.3530 0.3530 0.3821 0.1293 0.2374
0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.80626501
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401277.69589197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.30419449
PAW double counting = 62492.27965756 -60873.30031701
entropy T*S EENTRO = -0.01668206
eigenvalues EBANDS = -2532.79761906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05053096 eV
energy without entropy = -383.03384890 energy(sigma->0) = -383.04497027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10881
total energy-change (2. order) :-0.3777168E+01 (-0.1438412E+00)
number of electron 674.0000007 magnetization 47.3215788
augmentation part 200.5714597 magnetization 32.1628835
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.543388 electrons x Angstroem
Tr[quadrupol] -14414.107596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008638 eV
added-field ion interaction 20.995423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98250E+00 rms(broyden)= 0.98247E+00
rms(prec ) = 0.11474E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6635
1.7827 1.7827 0.9427 0.6816 0.6816 0.6026 0.3522 0.3522 0.1293 0.2476
0.2209 0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.63901069
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401309.46101529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.84211909
PAW double counting = 62356.70599060 -60734.95087935
entropy T*S EENTRO = -0.00748335
eigenvalues EBANDS = -2498.96530329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.82769881 eV
energy without entropy = -386.82021546 energy(sigma->0) = -386.82520436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10586
total energy-change (2. order) :-0.3842265E+01 (-0.8177260E-01)
number of electron 674.0000007 magnetization 44.8978396
augmentation part 200.4472675 magnetization 30.2706370
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.606210 electrons x Angstroem
Tr[quadrupol] -14414.726356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010751 eV
added-field ion interaction 36.083675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74606E+00 rms(broyden)= 0.74604E+00
rms(prec ) = 0.85472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6726
1.9344 1.9344 0.9349 0.6676 0.6676 0.6640 0.4336 0.3636 0.3636 0.1293
0.2337 0.2337 0.1839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.72514938
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401315.09678700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.07433924
PAW double counting = 62359.17537235 -60736.88949391
entropy T*S EENTRO = -0.00663917
eigenvalues EBANDS = -2510.02176682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.66996386 eV
energy without entropy = -390.66332469 energy(sigma->0) = -390.66775080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10779
total energy-change (2. order) :-0.3277318E+01 (-0.6235455E-01)
number of electron 674.0000007 magnetization 41.0624750
augmentation part 200.4561570 magnetization 27.1794838
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.671439 electrons x Angstroem
Tr[quadrupol] -14414.297589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013189 eV
added-field ion interaction 41.969631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72706E+00 rms(broyden)= 0.72706E+00
rms(prec ) = 0.85354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7183
2.1526 2.1526 0.9257 0.9257 0.7100 0.7100 0.6662 0.3602 0.3602 0.1293
0.3145 0.2398 0.2238 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.60866758
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401301.91977765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.77798387
PAW double counting = 62406.25133869 -60784.47991870
entropy T*S EENTRO = -0.01209228
eigenvalues EBANDS = -2529.54334573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.94728213 eV
energy without entropy = -393.93518985 energy(sigma->0) = -393.94325137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11723
total energy-change (2. order) :-0.3890385E+01 (-0.1302375E+00)
number of electron 674.0000007 magnetization 37.7028701
augmentation part 200.4808673 magnetization 25.1813485
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.707385 electrons x Angstroem
Tr[quadrupol] -14414.142664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014639 eV
added-field ion interaction 46.327106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72908E+00 rms(broyden)= 0.72907E+00
rms(prec ) = 0.86064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7383
2.3095 2.3095 1.0840 1.0840 0.7038 0.7038 0.5396 0.5396 0.3572 0.3572
0.1293 0.3131 0.2359 0.2231 0.1846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.96469248
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401291.63211191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.18792361
PAW double counting = 62411.09149448 -60789.68056444
entropy T*S EENTRO = -0.01547026
eigenvalues EBANDS = -2545.12349310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.83766705 eV
energy without entropy = -397.82219679 energy(sigma->0) = -397.83251029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11792
total energy-change (2. order) :-0.2927754E+01 (-0.1068458E+00)
number of electron 674.0000007 magnetization 34.2729698
augmentation part 200.4123018 magnetization 23.0496991
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.695077 electrons x Angstroem
Tr[quadrupol] -14414.511584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014134 eV
added-field ion interaction 41.373302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66140E+00 rms(broyden)= 0.66139E+00
rms(prec ) = 0.76246E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7715
2.6722 2.4240 1.2602 1.2602 0.6830 0.6830 0.6310 0.6310 0.3579 0.3579
0.3463 0.1293 0.2617 0.2382 0.2226 0.1848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.01139368
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401300.38831006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.16200079
PAW double counting = 62363.38409001 -60741.74333811
entropy T*S EENTRO = -0.01762799
eigenvalues EBANDS = -2532.54349181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.76542140 eV
energy without entropy = -400.74779341 energy(sigma->0) = -400.75954540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11965
total energy-change (2. order) :-0.2999825E+01 (-0.9725109E-01)
number of electron 674.0000007 magnetization 29.1156199
augmentation part 200.2959671 magnetization 19.1814480
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.615689 electrons x Angstroem
Tr[quadrupol] -14415.179789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011090 eV
added-field ion interaction 31.136918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62089E+00 rms(broyden)= 0.62088E+00
rms(prec ) = 0.71513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8348
3.8789 2.3538 1.3839 1.3839 0.6829 0.6829 0.6754 0.6754 0.4706 0.3586
0.3586 0.1293 0.2982 0.1848 0.2394 0.2236 0.2119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.77805312
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401317.11737562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.94297007
PAW double counting = 62281.06204308 -60658.94216683
entropy T*S EENTRO = -0.01681328
eigenvalues EBANDS = -2506.84181930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.76524668 eV
energy without entropy = -403.74843340 energy(sigma->0) = -403.75964225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12686
total energy-change (2. order) :-0.3650138E+01 (-0.1562730E+00)
number of electron 674.0000007 magnetization 25.5600742
augmentation part 200.1154245 magnetization 17.8205282
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.447610 electrons x Angstroem
Tr[quadrupol] -14416.565124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005861 eV
added-field ion interaction 18.630246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61045E+00 rms(broyden)= 0.61044E+00
rms(prec ) = 0.71270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8604
4.5793 2.4363 1.4198 1.4198 0.6882 0.6882 0.6980 0.6980 0.5810 0.3587
0.3587 0.1293 0.3021 0.3021 0.2348 0.2237 0.1842 0.1842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.27660955
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401346.21954009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.14576155
PAW double counting = 62158.41277793 -60535.70300224
entropy T*S EENTRO = -0.02389841
eigenvalues EBANDS = -2466.67395509
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.41538472 eV
energy without entropy = -407.39148631 energy(sigma->0) = -407.40741858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11788
total energy-change (2. order) :-0.2139624E+01 (-0.6598620E-01)
number of electron 674.0000007 magnetization 24.7126576
augmentation part 200.0312205 magnetization 18.6852575
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.272546 electrons x Angstroem
Tr[quadrupol] -14418.078665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002173 eV
added-field ion interaction 9.717465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65074E+00 rms(broyden)= 0.65073E+00
rms(prec ) = 0.77140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8195
4.5373 2.3988 1.4098 1.4098 0.6874 0.6874 0.7026 0.7026 0.5887 0.3587
0.3587 0.1293 0.3074 0.3074 0.2357 0.2236 0.1850 0.1867 0.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.36751706
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401370.18865250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.46135601
PAW double counting = 62072.77539721 -60449.81796896
entropy T*S EENTRO = -0.02270378
eigenvalues EBANDS = -2434.49981584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.55500872 eV
energy without entropy = -409.53230494 energy(sigma->0) = -409.54744079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10520
total energy-change (2. order) :-0.1280685E+00 (-0.5597994E-02)
number of electron 674.0000007 magnetization 25.2733477
augmentation part 200.0153993 magnetization 19.6394328
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.263895 electrons x Angstroem
Tr[quadrupol] -14419.175193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002037 eV
added-field ion interaction 20.432074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61314E+00 rms(broyden)= 0.61314E+00
rms(prec ) = 0.71603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8235
4.5383 2.3442 1.3971 1.3971 0.8384 0.6892 0.6892 0.7208 0.7208 0.6194
0.3586 0.3586 0.1293 0.3235 0.3093 0.2341 0.2244 0.2028 0.1846 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.08226164
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401377.33258645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.36546192
PAW double counting = 62051.41250172 -60428.40077457
entropy T*S EENTRO = -0.02304620
eigenvalues EBANDS = -2438.15675740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.68307726 eV
energy without entropy = -409.66003106 energy(sigma->0) = -409.67539519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10246
total energy-change (2. order) : 0.1735033E+00 (-0.1203784E-02)
number of electron 674.0000007 magnetization 25.8355082
augmentation part 200.0253478 magnetization 19.9108476
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.275653 electrons x Angstroem
Tr[quadrupol] -14418.557283
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002223 eV
added-field ion interaction 14.762882 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61733E+00 rms(broyden)= 0.61733E+00
rms(prec ) = 0.72497E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8235
4.5267 2.3317 1.4007 1.3912 1.3912 0.6908 0.6908 0.7258 0.7258 0.6231
0.3585 0.3585 0.1293 0.3101 0.3101 0.2492 0.2492 0.2350 0.2236 0.1851
0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.41288447
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401372.67878809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.51645852
PAW double counting = 62065.01449486 -60442.03251609
entropy T*S EENTRO = -0.02378414
eigenvalues EBANDS = -2437.08818556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.50957394 eV
energy without entropy = -409.48578979 energy(sigma->0) = -409.50164589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10245
total energy-change (2. order) : 0.2217139E+00 (-0.8336318E-03)
number of electron 674.0000007 magnetization 27.5876380
augmentation part 200.0326525 magnetization 21.3628057
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.296300 electrons x Angstroem
Tr[quadrupol] -14418.048625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002568 eV
added-field ion interaction 12.332469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60406E+00 rms(broyden)= 0.60406E+00
rms(prec ) = 0.70634E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8703
4.5094 2.7116 2.3445 1.3813 1.3813 0.6961 0.6961 0.7341 0.7341 0.5665
0.4740 0.4740 0.3584 0.3584 0.1293 0.2897 0.2897 0.2359 0.2236 0.1847
0.1866 0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.98212606
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401368.65595646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.70738417
PAW double counting = 62075.61000089 -60452.63862370
entropy T*S EENTRO = -0.02472491
eigenvalues EBANDS = -2438.63792822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.28786008 eV
energy without entropy = -409.26313517 energy(sigma->0) = -409.27961844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12142
total energy-change (2. order) : 0.3509029E+00 (-0.4067093E-02)
number of electron 674.0000007 magnetization 31.5951674
augmentation part 200.0512109 magnetization 24.3711028
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.386631 electrons x Angstroem
Tr[quadrupol] -14417.298274
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004373 eV
added-field ion interaction 14.938641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53185E+00 rms(broyden)= 0.53185E+00
rms(prec ) = 0.59705E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9963
5.2644 4.7888 2.3633 1.3829 1.3829 0.6951 0.6951 0.8006 0.8006 0.7035
0.7035 0.5697 0.3585 0.3585 0.3534 0.1293 0.3028 0.2530 0.2376 0.2233
0.1848 0.1880 0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.58649315
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401357.74717288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.02531741
PAW double counting = 62084.69866430 -60461.64776393
entropy T*S EENTRO = -0.02495379
eigenvalues EBANDS = -2452.19740348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.93695713 eV
energy without entropy = -408.91200334 energy(sigma->0) = -408.92863920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14940
total energy-change (2. order) :-0.1605970E+00 (-0.1646314E-01)
number of electron 674.0000007 magnetization 36.7282550
augmentation part 200.0724704 magnetization 27.5545853
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.524791 electrons x Angstroem
Tr[quadrupol] -14415.668540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008057 eV
added-field ion interaction 18.711094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51455E+00 rms(broyden)= 0.51454E+00
rms(prec ) = 0.55262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0765
7.5748 4.8622 2.4070 1.3822 1.3822 0.8774 0.8774 0.6922 0.6922 0.7330
0.7330 0.5943 0.3585 0.3585 0.3496 0.1293 0.3082 0.2669 0.2528 0.2362
0.2234 0.1848 0.1877 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.35526212
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401332.79296678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.19561363
PAW double counting = 62085.47702040 -60462.23844711
entropy T*S EENTRO = -0.00914616
eigenvalues EBANDS = -2481.45475237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.09755418 eV
energy without entropy = -409.08840802 energy(sigma->0) = -409.09450546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15049
total energy-change (2. order) : 0.4579263E+00 (-0.1732030E-01)
number of electron 674.0000007 magnetization 24.8783652
augmentation part 200.0679869 magnetization 14.4378749
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.683312 electrons x Angstroem
Tr[quadrupol] -14413.393440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013660 eV
added-field ion interaction 24.363070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68378E+00 rms(broyden)= 0.68377E+00
rms(prec ) = 0.70985E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9765
7.0109 1.9926 1.9926 2.2683 1.4626 1.4626 0.6935 0.6935 0.7855 0.7855
0.7680 0.7680 0.6568 0.3584 0.3584 0.3682 0.1293 0.3095 0.2927 0.2490
0.2372 0.2233 0.1848 0.1878 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.00163572
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401298.20829588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.12877046
PAW double counting = 62124.64865365 -60501.38268193
entropy T*S EENTRO = -0.00421823
eigenvalues EBANDS = -2522.19335380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.63962792 eV
energy without entropy = -408.63540969 energy(sigma->0) = -408.63822184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16716
total energy-change (2. order) :-0.2862599E+01 (-0.9984303E-01)
number of electron 674.0000007 magnetization 18.1755235
augmentation part 200.0003939 magnetization 11.7756150
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.219948 electrons x Angstroem
Tr[quadrupol] -14419.146475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001415 eV
added-field ion interaction 7.842116 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63198E+00 rms(broyden)= 0.63196E+00
rms(prec ) = 0.69012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0676
9.1674 2.3338 2.3338 2.2733 1.5121 1.5121 0.8940 0.8940 0.6926 0.6926
0.7054 0.7054 0.6298 0.3585 0.3585 0.3924 0.3654 0.1293 0.2995 0.2608
0.2233 0.2379 0.2407 0.1848 0.1877 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.49292589
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401384.82350732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.01849031
PAW double counting = 61996.56377950 -60373.35666587
entropy T*S EENTRO = -0.02679819
eigenvalues EBANDS = -2418.74031336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.50222695 eV
energy without entropy = -411.47542876 energy(sigma->0) = -411.49329422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16327
total energy-change (2. order) :-0.1207915E+01 (-0.4921430E-01)
number of electron 674.0000007 magnetization 9.0845985
augmentation part 199.9225819 magnetization 5.6559725
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.087250 electrons x Angstroem
Tr[quadrupol] -14422.938176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000223 eV
added-field ion interaction -1.809231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64977E+00 rms(broyden)= 0.64975E+00
rms(prec ) = 0.67641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1649
11.8798 2.5706 2.5706 2.2832 1.5593 1.5593 0.9647 0.9647 0.6920 0.6920
0.6723 0.6723 0.5588 0.5588 0.3585 0.3585 0.3735 0.1293 0.2991 0.2934
0.2467 0.2373 0.2234 0.1732 0.1848 0.1876 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.84277215
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401441.78218337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.90107822
PAW double counting = 61915.10172009 -60291.83651345
entropy T*S EENTRO = -0.01127994
eigenvalues EBANDS = -2352.29559786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.71014208 eV
energy without entropy = -412.69886214 energy(sigma->0) = -412.70638210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16435
total energy-change (2. order) :-0.1852019E+01 (-0.5082558E-01)
number of electron 674.0000007 magnetization 2.6270987
augmentation part 199.8652611 magnetization 1.1757320
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.417653 electrons x Angstroem
Tr[quadrupol] -14428.545125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005103 eV
added-field ion interaction -8.660550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47010E+00 rms(broyden)= 0.47008E+00
rms(prec ) = 0.53759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2058
13.8774 2.5300 2.5300 2.2536 1.6074 1.6074 0.9440 0.9440 0.6921 0.6921
0.7067 0.7067 0.5635 0.5635 0.3585 0.3585 0.3938 0.1293 0.3065 0.3065
0.2551 0.2551 0.2373 0.2233 0.1848 0.1880 0.1728 0.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.98657276
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401520.75923521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.24588972
PAW double counting = 61828.97023255 -60205.59985953
entropy T*S EENTRO = 0.01512475
eigenvalues EBANDS = -2266.79074776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.56216063 eV
energy without entropy = -414.57728539 energy(sigma->0) = -414.56720222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15094
total energy-change (2. order) :-0.5706650E+00 (-0.1818265E-01)
number of electron 674.0000007 magnetization 2.8208682
augmentation part 199.8503665 magnetization 2.5756970
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.671310 electrons x Angstroem
Tr[quadrupol] -14432.233175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013184 eV
added-field ion interaction -13.920451 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49470E+00 rms(broyden)= 0.49469E+00
rms(prec ) = 0.60534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1935
14.2861 2.5061 2.5061 2.2062 1.6155 1.6155 0.9500 0.9500 0.6930 0.6930
0.7341 0.7341 0.6632 0.3585 0.3585 0.4013 0.4013 0.4060 0.4060 0.1293
0.2969 0.2772 0.2464 0.2374 0.2234 0.1848 0.1877 0.1720 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.71859032
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401568.83066420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.78271010
PAW double counting = 61797.96121778 -60174.80083686
entropy T*S EENTRO = 0.00638320
eigenvalues EBANDS = -2213.34008802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13282559 eV
energy without entropy = -415.13920879 energy(sigma->0) = -415.13495333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11057
total energy-change (2. order) : 0.4177106E-01 (-0.1579782E-02)
number of electron 674.0000007 magnetization 4.1023035
augmentation part 199.8757738 magnetization 3.8883354
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.688758 electrons x Angstroem
Tr[quadrupol] -14431.859090
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013878 eV
added-field ion interaction -14.282260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39243E+00 rms(broyden)= 0.39242E+00
rms(prec ) = 0.46396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2422
15.4638 2.6203 2.6203 2.0173 1.6840 1.6840 1.1666 1.1666 0.6935 0.6935
0.8058 0.8058 0.5710 0.5710 0.6326 0.5710 0.3585 0.3585 0.3693 0.1293
0.3150 0.2986 0.2233 0.2373 0.2511 0.2448 0.1848 0.1877 0.1727 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.35608705
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401557.97252018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70353862
PAW double counting = 61830.03147531 -60207.17102525
entropy T*S EENTRO = 0.00508072
eigenvalues EBANDS = -2223.41355290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.09105454 eV
energy without entropy = -415.09613525 energy(sigma->0) = -415.09274811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13048
total energy-change (2. order) :-0.5820779E+00 (-0.5610358E-02)
number of electron 674.0000007 magnetization 3.6221072
augmentation part 199.9453066 magnetization 3.1871851
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.648134 electrons x Angstroem
Tr[quadrupol] -14430.696028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012289 eV
added-field ion interaction -13.439866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31789E+00 rms(broyden)= 0.31789E+00
rms(prec ) = 0.36539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2761
17.0829 2.6023 2.6023 1.9572 1.9572 1.5602 1.2843 1.2843 0.8540 0.8540
0.6930 0.6930 0.6017 0.6017 0.5774 0.5774 0.3585 0.3585 0.3689 0.1293
0.3282 0.3006 0.2873 0.2482 0.2374 0.2227 0.2227 0.1848 0.1877 0.1727
0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.20006997
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401526.05333086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.91274685
PAW double counting = 61902.01773748 -60279.85575626
entropy T*S EENTRO = 0.00798008
eigenvalues EBANDS = -2255.27244176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67313242 eV
energy without entropy = -415.68111249 energy(sigma->0) = -415.67579244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12207
total energy-change (2. order) :-0.3315390E+00 (-0.3364789E-02)
number of electron 674.0000007 magnetization 2.4001380
augmentation part 200.0007899 magnetization 2.0212599
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.640768 electrons x Angstroem
Tr[quadrupol] -14429.832763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012012 eV
added-field ion interaction -34.317041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27880E+00 rms(broyden)= 0.27880E+00
rms(prec ) = 0.33374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3095
18.7497 2.4872 2.4872 2.2154 2.2154 1.3307 1.3307 1.3508 0.9058 0.9058
0.6926 0.6926 0.5957 0.5957 0.5803 0.5803 0.5047 0.3585 0.3585 0.3676
0.1293 0.3202 0.2974 0.2555 0.2372 0.2453 0.2234 0.1848 0.1877 0.1798
0.1728 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.32317274
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401511.73032154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.41263799
PAW double counting = 61934.86564080 -60313.18270109
entropy T*S EENTRO = 0.00336223
eigenvalues EBANDS = -2248.06632459
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00467138 eV
energy without entropy = -416.00803361 energy(sigma->0) = -416.00579212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11498
total energy-change (2. order) :-0.1253749E+00 (-0.2069312E-02)
number of electron 674.0000007 magnetization 1.4551670
augmentation part 200.0364703 magnetization 1.2995280
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.627420 electrons x Angstroem
Tr[quadrupol] -14429.578150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011516 eV
added-field ion interaction -42.962073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26221E+00 rms(broyden)= 0.26220E+00
rms(prec ) = 0.33664E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3532
20.5082 2.3640 2.3640 2.4122 2.4122 1.3882 1.3882 1.3627 1.0121 1.0121
0.6928 0.6928 0.6877 0.6877 0.5971 0.5316 0.5316 0.3585 0.3585 0.3688
0.3688 0.1293 0.2998 0.2928 0.2513 0.2233 0.2380 0.2380 0.1848 0.1877
0.1727 0.1716 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.67863551
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401505.49807556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16643089
PAW double counting = 61939.40948678 -60317.97432560
entropy T*S EENTRO = 0.00470463
eigenvalues EBANDS = -2245.28676501
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13004627 eV
energy without entropy = -416.13475090 energy(sigma->0) = -416.13161448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11075
total energy-change (2. order) :-0.6176302E-01 (-0.1580331E-02)
number of electron 674.0000007 magnetization 1.1417189
augmentation part 200.0673215 magnetization 1.1407772
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.638143 electrons x Angstroem
Tr[quadrupol] -14429.906603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011913 eV
added-field ion interaction -28.464526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19503E+00 rms(broyden)= 0.19503E+00
rms(prec ) = 0.24290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3648
21.4751 2.4993 2.4993 2.3227 2.3227 1.4865 1.4378 1.4378 1.0233 1.0233
0.6930 0.6930 0.7267 0.7267 0.5930 0.5145 0.5145 0.4752 0.3585 0.3585
0.3735 0.1293 0.3116 0.3033 0.2764 0.2500 0.2234 0.2377 0.2371 0.1848
0.1877 0.1727 0.1707 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.17578564
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401488.39192096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.93900239
PAW double counting = 61942.86741046 -60321.60704993
entropy T*S EENTRO = 0.00355236
eigenvalues EBANDS = -2276.54845134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19180929 eV
energy without entropy = -416.19536165 energy(sigma->0) = -416.19299341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10592
total energy-change (2. order) :-0.2466046E+00 (-0.7881402E-03)
number of electron 674.0000007 magnetization 1.0279362
augmentation part 200.0932835 magnetization 1.0848028
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.591067 electrons x Angstroem
Tr[quadrupol] -14428.831218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010221 eV
added-field ion interaction -36.945849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17499E+00 rms(broyden)= 0.17499E+00
rms(prec ) = 0.22021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3495
21.7258 2.5275 2.5275 2.3161 2.3161 1.5983 1.4281 1.4281 1.0277 1.0277
0.6932 0.6932 0.7566 0.7566 0.5164 0.5164 0.5462 0.5462 0.3585 0.3585
0.3924 0.3545 0.1293 0.3111 0.2946 0.2620 0.2480 0.2233 0.2362 0.2347
0.1848 0.1877 0.1727 0.1702 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.69615621
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401469.55237332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.59107543
PAW double counting = 61946.83273292 -60325.63458019
entropy T*S EENTRO = 0.00306576
eigenvalues EBANDS = -2286.74435277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43841388 eV
energy without entropy = -416.44147964 energy(sigma->0) = -416.43943580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10438
total energy-change (2. order) :-0.6041240E-01 (-0.3590940E-03)
number of electron 674.0000007 magnetization 0.9017398
augmentation part 200.1053163 magnetization 0.9749861
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.556675 electrons x Angstroem
Tr[quadrupol] -14428.196644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009066 eV
added-field ion interaction -38.117916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16723E+00 rms(broyden)= 0.16723E+00
rms(prec ) = 0.21170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3432
21.9683 2.6055 2.6055 2.3193 2.3193 1.7548 1.3748 1.3748 1.0460 1.0460
0.8251 0.8251 0.6932 0.6932 0.5685 0.5685 0.5623 0.5623 0.4956 0.3585
0.3585 0.3678 0.1293 0.3220 0.2996 0.2815 0.2501 0.2380 0.2380 0.2233
0.1848 0.1877 0.2017 0.1728 0.1700 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.52524323
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401456.29878426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.47971610
PAW double counting = 61947.45969599 -60326.25073285
entropy T*S EENTRO = 0.00336172
eigenvalues EBANDS = -2298.78718830
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49882628 eV
energy without entropy = -416.50218800 energy(sigma->0) = -416.49994685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11102
total energy-change (2. order) :-0.3275294E-01 (-0.4678604E-03)
number of electron 674.0000007 magnetization 1.0171192
augmentation part 200.1190613 magnetization 1.1004072
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.525416 electrons x Angstroem
Tr[quadrupol] -14427.962890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008076 eV
added-field ion interaction -25.003944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13958E+00 rms(broyden)= 0.13958E+00
rms(prec ) = 0.17137E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3523
22.2225 2.7572 2.7572 2.3416 2.3416 2.0353 1.4143 1.4143 1.0129 1.0129
0.9719 0.9719 0.6929 0.6929 0.6348 0.6348 0.5625 0.5625 0.5634 0.3585
0.3585 0.3671 0.3671 0.1293 0.3049 0.2959 0.2584 0.2498 0.2233 0.2362
0.2362 0.1848 0.1877 0.1726 0.1726 0.1688 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.64020501
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401436.31909783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.37211596
PAW double counting = 61948.67487376 -60327.44682956
entropy T*S EENTRO = 0.00295579
eigenvalues EBANDS = -2331.82566444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53157922 eV
energy without entropy = -416.53453501 energy(sigma->0) = -416.53256449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12532
total energy-change (2. order) :-0.1470066E+00 (-0.1264973E-02)
number of electron 674.0000007 magnetization 1.3254326
augmentation part 200.1457233 magnetization 1.3461391
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.417236 electrons x Angstroem
Tr[quadrupol] -14426.109016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005093 eV
added-field ion interaction -23.590405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99631E-01 rms(broyden)= 0.99628E-01
rms(prec ) = 0.11966E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3483
22.2805 2.7841 2.7841 2.3505 2.3505 2.3280 1.4870 1.4870 1.0996 1.0996
0.9636 0.9636 0.6929 0.6929 0.6773 0.6773 0.5555 0.5555 0.5830 0.3585
0.3585 0.4536 0.3699 0.1293 0.3159 0.3028 0.2915 0.2526 0.2487 0.2233
0.2370 0.2349 0.1848 0.1877 0.1727 0.1706 0.1670 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.05672800
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401395.08143434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.09059666
PAW double counting = 61955.18754220 -60333.94638006
entropy T*S EENTRO = 0.00275389
eigenvalues EBANDS = -2374.35825425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67858581 eV
energy without entropy = -416.68133970 energy(sigma->0) = -416.67950377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12439
total energy-change (2. order) :-0.1345840E+00 (-0.1138442E-02)
number of electron 674.0000007 magnetization 1.5215616
augmentation part 200.1747119 magnetization 1.4330286
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.302364 electrons x Angstroem
Tr[quadrupol] -14424.401012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002675 eV
added-field ion interaction -17.095583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64279E-01 rms(broyden)= 0.64274E-01
rms(prec ) = 0.73692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3526
22.1430 3.7389 2.3439 2.3439 2.4679 2.4679 1.4483 1.4483 1.2620 1.2620
0.9805 0.9805 0.6930 0.6930 0.7075 0.7075 0.6141 0.6141 0.5541 0.5541
0.3585 0.3585 0.3719 0.3719 0.1293 0.3097 0.3004 0.2898 0.2505 0.2233
0.2455 0.2364 0.2345 0.1848 0.1877 0.1728 0.1705 0.1667 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.55396748
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401353.97486052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82796553
PAW double counting = 61967.81172074 -60346.62597990
entropy T*S EENTRO = 0.00200613
eigenvalues EBANDS = -2421.77785139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81316984 eV
energy without entropy = -416.81517597 energy(sigma->0) = -416.81383855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12649
total energy-change (2. order) :-0.1339385E+00 (-0.1275063E-02)
number of electron 674.0000007 magnetization 1.3661583
augmentation part 200.2024715 magnetization 1.1614663
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.158047 electrons x Angstroem
Tr[quadrupol] -14422.505594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000731 eV
added-field ion interaction -7.049739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61784E-01 rms(broyden)= 0.61780E-01
rms(prec ) = 0.72482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3560
22.1067 4.2608 2.5789 2.5789 2.3450 2.3450 1.3447 1.3447 1.3974 1.3974
1.0051 1.0051 0.6930 0.6930 0.7795 0.7795 0.6514 0.6514 0.5527 0.5527
0.4726 0.3585 0.3585 0.3642 0.3642 0.1293 0.3081 0.3019 0.2837 0.2512
0.2233 0.2441 0.2368 0.2340 0.1848 0.1877 0.1728 0.1705 0.1668 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.60175577
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401307.70499761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57362120
PAW double counting = 61979.22077255 -60358.07596945
entropy T*S EENTRO = 0.00187513
eigenvalues EBANDS = -2477.93402804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94710836 eV
energy without entropy = -416.94898349 energy(sigma->0) = -416.94773341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11811
total energy-change (2. order) :-0.4504797E-01 (-0.7111928E-03)
number of electron 674.0000007 magnetization 0.6603713
augmentation part 200.2195400 magnetization 0.4336240
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.066230 electrons x Angstroem
Tr[quadrupol] -14421.087495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000128 eV
added-field ion interaction -2.163777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52725E-01 rms(broyden)= 0.52722E-01
rms(prec ) = 0.59828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3984
22.3500 5.8538 2.9482 2.3583 2.3583 2.0063 2.0063 1.6073 1.3599 1.3599
0.9457 0.9457 0.9982 0.6929 0.6929 0.7971 0.6812 0.6812 0.5503 0.5503
0.5680 0.3585 0.3585 0.3755 0.3755 0.1293 0.3115 0.3115 0.2923 0.2729
0.2511 0.2233 0.2433 0.2366 0.2341 0.1848 0.1877 0.1728 0.1705 0.1667
0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.48832044
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401275.81461721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45917371
PAW double counting = 61988.89634523 -60367.80365721
entropy T*S EENTRO = 0.00174990
eigenvalues EBANDS = -2514.58933328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99215634 eV
energy without entropy = -416.99390624 energy(sigma->0) = -416.99273964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12180
total energy-change (2. order) :-0.1016295E+00 (-0.1004443E-02)
number of electron 674.0000007 magnetization 0.3040060
augmentation part 200.2335218 magnetization 0.1837631
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.005451 electrons x Angstroem
Tr[quadrupol] -14419.532522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.161810 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48181E-01 rms(broyden)= 0.48178E-01
rms(prec ) = 0.51419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4183
22.6193 7.1308 2.9018 2.3617 2.3617 2.1639 2.1639 1.4626 1.3979 1.3979
1.0180 0.9377 0.9377 0.6929 0.6929 0.7242 0.7242 0.6795 0.6215 0.5503
0.5503 0.4733 0.3585 0.3585 0.3813 0.3675 0.1293 0.3173 0.3004 0.2922
0.2619 0.2517 0.2233 0.2430 0.2367 0.2340 0.1848 0.1877 0.1728 0.1705
0.1668 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.81403449
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401243.37063828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30183284
PAW double counting = 62002.83946629 -60381.84990480
entropy T*S EENTRO = 0.00100285
eigenvalues EBANDS = -2549.19944136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09378588 eV
energy without entropy = -417.09478873 energy(sigma->0) = -417.09412016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10990
total energy-change (2. order) :-0.5002873E-01 (-0.2831862E-03)
number of electron 674.0000007 magnetization 0.1376791
augmentation part 200.2352292 magnetization 0.0882240
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.024295 electrons x Angstroem
Tr[quadrupol] -14418.994190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 0.648759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45490E-01 rms(broyden)= 0.45489E-01
rms(prec ) = 0.49130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4191
22.7568 7.6146 2.8860 2.3614 2.3614 2.2770 2.2770 1.4347 1.4347 1.2432
1.0852 0.9430 0.9430 0.6930 0.6930 0.8445 0.8445 0.6421 0.6421 0.5477
0.5477 0.5719 0.3585 0.3585 0.4175 0.3671 0.3536 0.1293 0.3101 0.3006
0.2890 0.2600 0.2512 0.2233 0.2425 0.2369 0.2337 0.1848 0.1877 0.1728
0.1705 0.1668 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.30096732
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401232.36031487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23722912
PAW double counting = 62009.60843876 -60388.67238305
entropy T*S EENTRO = 0.00080464
eigenvalues EBANDS = -2560.62841862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14381461 eV
energy without entropy = -417.14461926 energy(sigma->0) = -417.14408283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10716
total energy-change (2. order) :-0.4715445E-01 (-0.1550552E-03)
number of electron 674.0000007 magnetization -0.0159644
augmentation part 200.2320907 magnetization -0.0215640
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.018484 electrons x Angstroem
Tr[quadrupol] -14418.922925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.493593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34776E-01 rms(broyden)= 0.34775E-01
rms(prec ) = 0.36719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4337
22.8075 8.0469 3.1929 2.3614 2.3614 2.3208 2.3208 1.5262 1.5262 1.2181
1.2181 0.9746 0.9746 0.9802 0.9802 0.6930 0.6930 0.6756 0.6756 0.6171
0.5498 0.5498 0.5334 0.3585 0.3585 0.3728 0.3728 0.1293 0.3198 0.3061
0.2961 0.2836 0.2233 0.2541 0.2502 0.2426 0.2366 0.2340 0.1848 0.1877
0.1728 0.1705 0.1668 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.14580848
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401231.65593487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19635279
PAW double counting = 62011.46625492 -60390.55277278
entropy T*S EENTRO = 0.00093980
eigenvalues EBANDS = -2561.16147950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19096906 eV
energy without entropy = -417.19190886 energy(sigma->0) = -417.19128233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11778
total energy-change (2. order) :-0.6752873E-01 (-0.3577520E-03)
number of electron 674.0000007 magnetization -0.1054015
augmentation part 200.2242039 magnetization -0.0674705
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.001847 electrons x Angstroem
Tr[quadrupol] -14418.931389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.049319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26114E-01 rms(broyden)= 0.26113E-01
rms(prec ) = 0.29380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4282
23.1132 6.8397 3.0342 2.2613 2.2613 2.3379 1.4937 1.4937 1.3932 0.9710
0.9710 0.8632 0.7964 0.7964 0.6842 0.6842 0.5756 0.5756 0.5616 0.3934
0.3934 0.3786 0.3786 0.1392 0.3124 0.3124 0.1641 0.1672 0.1713 0.1731
0.1873 0.1873 0.2957 0.2927 0.2745 0.2268 0.2328 0.2417 0.2513 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.60290651
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401233.79632588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15276317
PAW double counting = 62010.21997078 -60389.30886261
entropy T*S EENTRO = 0.00111292
eigenvalues EBANDS = -2558.49992477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25849779 eV
energy without entropy = -417.25961071 energy(sigma->0) = -417.25886877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12129
total energy-change (2. order) :-0.1423875E-01 (-0.3480049E-03)
number of electron 674.0000007 magnetization 0.1646400
augmentation part 200.2094516 magnetization 0.2319383
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.051486 electrons x Angstroem
Tr[quadrupol] -14419.405178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction -1.528466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20097E-01 rms(broyden)= 0.20094E-01
rms(prec ) = 0.22359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4370
22.7665 8.1198 2.9567 2.2418 2.2418 1.9445 1.9445 1.3765 1.3765 1.1057
1.1057 0.9566 0.9566 0.8636 0.6938 0.6938 0.5618 0.5618 0.5148 0.4827
0.4827 0.3805 0.3805 0.1436 0.3469 0.1641 0.1671 0.1714 0.1732 0.1875
0.1875 0.3150 0.2979 0.2875 0.2927 0.2719 0.2267 0.2328 0.2427 0.2522
0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.12368210
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401246.69916002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18871275
PAW double counting = 61999.70140627 -60378.71754145
entropy T*S EENTRO = 0.00145539
eigenvalues EBANDS = -2544.24115367
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27273655 eV
energy without entropy = -417.27419194 energy(sigma->0) = -417.27322168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11288
total energy-change (2. order) :-0.4133270E-01 (-0.1631619E-03)
number of electron 674.0000007 magnetization 0.1493493
augmentation part 200.2021080 magnetization 0.1469463
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.048871 electrons x Angstroem
Tr[quadrupol] -14419.163962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction -1.596652 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13318E-01 rms(broyden)= 0.13317E-01
rms(prec ) = 0.15170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4372
22.8013 8.8052 2.9630 2.2451 2.2451 1.8944 1.8944 1.4487 1.4487 1.2943
0.9662 0.9662 0.9779 0.8770 0.7162 0.7162 0.5587 0.5587 0.5434 0.5434
0.5351 0.4122 0.3870 0.3721 0.3333 0.1549 0.1641 0.1676 0.1720 0.1742
0.1882 0.1882 0.3064 0.3064 0.2919 0.2759 0.2696 0.2267 0.2333 0.2422
0.2500 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.05550331
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401243.62950909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15539292
PAW double counting = 61999.67575891 -60378.65208984
entropy T*S EENTRO = 0.00111156
eigenvalues EBANDS = -2547.29009910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31406925 eV
energy without entropy = -417.31518081 energy(sigma->0) = -417.31443977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10644
total energy-change (2. order) :-0.3064351E-01 (-0.4782656E-04)
number of electron 674.0000007 magnetization 0.0480792
augmentation part 200.2011784 magnetization 0.0382513
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.051811 electrons x Angstroem
Tr[quadrupol] -14419.091991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction -1.692690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12442E-01 rms(broyden)= 0.12441E-01
rms(prec ) = 0.16092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4455
22.8813 9.4009 2.9676 2.2434 2.2434 1.9768 1.9768 1.4595 1.4595 1.4995
0.9706 0.9706 1.0349 0.8067 0.8067 0.6993 0.6680 0.6680 0.5605 0.5605
0.5481 0.4165 0.4058 0.3695 0.3695 0.3338 0.1588 0.1641 0.1680 0.1722
0.1761 0.1889 0.1889 0.3084 0.3047 0.2920 0.2682 0.2682 0.2267 0.2337
0.2434 0.2480 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.95945721
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401242.21648845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12093546
PAW double counting = 61998.09246179 -60377.05307656
entropy T*S EENTRO = 0.00112230
eigenvalues EBANDS = -2548.61898660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34471276 eV
energy without entropy = -417.34583506 energy(sigma->0) = -417.34508686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10907
total energy-change (2. order) :-0.4192903E-01 (-0.4937077E-04)
number of electron 674.0000007 magnetization 0.0382307
augmentation part 200.2030004 magnetization 0.0400985
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.059364 electrons x Angstroem
Tr[quadrupol] -14419.049656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000103 eV
added-field ion interaction -2.116585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10422E-01 rms(broyden)= 0.10422E-01
rms(prec ) = 0.14510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
22.7025 10.4626 2.9868 2.2494 2.2494 2.3940 2.3940 1.4584 1.4584 1.2348
1.2348 0.9766 0.9766 0.9479 0.9479 0.7089 0.7089 0.5618 0.5618 0.6032
0.5772 0.5586 0.4191 0.3818 0.3747 0.3565 0.1555 0.1641 0.1677 0.1720
0.1746 0.1881 0.1881 0.3176 0.3077 0.3056 0.2910 0.2739 0.2688 0.2272
0.2328 0.2429 0.2498 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.53553682
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401241.61286093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07474714
PAW double counting = 61995.82457264 -60374.77987112
entropy T*S EENTRO = 0.00118531
eigenvalues EBANDS = -2548.79981375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38664179 eV
energy without entropy = -417.38782710 energy(sigma->0) = -417.38703689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11155
total energy-change (2. order) :-0.3992577E-01 (-0.4120906E-04)
number of electron 674.0000007 magnetization 0.0677909
augmentation part 200.2019149 magnetization 0.0657556
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.069280 electrons x Angstroem
Tr[quadrupol] -14419.039109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000140 eV
added-field ion interaction -2.676852 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10085E-01 rms(broyden)= 0.10085E-01
rms(prec ) = 0.14414E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3975
20.8863 7.9776 2.6288 2.1365 2.1365 2.0424 2.0424 1.3714 1.1516 1.1516
0.8877 0.8877 0.9709 0.6908 0.6908 0.6835 0.6269 0.6269 0.5625 0.5625
0.1014 0.4387 0.3980 0.3701 0.3551 0.1641 0.1667 0.1726 0.1713 0.1884
0.2097 0.3082 0.3082 0.2992 0.2868 0.2709 0.2354 0.2420 0.2502 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.97523334
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401242.43760536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03826128
PAW double counting = 61995.10180804 -60374.05440923
entropy T*S EENTRO = 0.00123830
eigenvalues EBANDS = -2547.42095601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42656757 eV
energy without entropy = -417.42780587 energy(sigma->0) = -417.42698033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9886
total energy-change (2. order) : 0.3417970E-04 (-0.8399704E-05)
number of electron 674.0000007 magnetization -0.1068659
augmentation part 200.2015013 magnetization -0.1142993
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.066923 electrons x Angstroem
Tr[quadrupol] -14418.942727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction -4.782149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49748E-02 rms(broyden)= 0.49741E-02
rms(prec ) = 0.55786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4063
21.1975 8.1819 2.6318 2.0820 2.0820 2.2667 1.9834 1.5764 1.5764 1.0586
1.0586 0.9055 0.9055 0.7576 0.7576 0.6921 0.6239 0.6239 0.5625 0.5625
0.4976 0.0781 0.3858 0.3858 0.3696 0.3442 0.1641 0.1726 0.1707 0.1668
0.1879 0.2088 0.3123 0.3027 0.2965 0.2860 0.2699 0.2342 0.2420 0.2474
0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.86994535
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401243.58791637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04264699
PAW double counting = 61997.00146791 -60375.97036259
entropy T*S EENTRO = 0.00126722
eigenvalues EBANDS = -2544.15344399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42653339 eV
energy without entropy = -417.42780061 energy(sigma->0) = -417.42695579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11664
total energy-change (2. order) :-0.2544446E-01 (-0.2891950E-04)
number of electron 674.0000007 magnetization -0.0580569
augmentation part 200.2022860 magnetization -0.0319281
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.085010 electrons x Angstroem
Tr[quadrupol] -14419.084849
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000211 eV
added-field ion interaction -4.806421 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10130E-01 rms(broyden)= 0.10130E-01
rms(prec ) = 0.12568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4096
21.1301 8.5944 2.1309 2.1309 2.5003 2.5003 2.1481 1.9221 1.3441 1.1121
1.1121 0.9527 0.9527 0.8585 0.5803 0.5803 0.6776 0.6776 0.6443 0.6170
0.6170 0.0780 0.4023 0.4023 0.3713 0.3587 0.1640 0.1726 0.1707 0.1669
0.1878 0.2039 0.3200 0.3143 0.3002 0.2958 0.2678 0.2678 0.2341 0.2422
0.2520 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.84559317
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401245.64941307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01661897
PAW double counting = 61996.49747742 -60375.48407261
entropy T*S EENTRO = 0.00124671
eigenvalues EBANDS = -2542.04929052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45197784 eV
energy without entropy = -417.45322455 energy(sigma->0) = -417.45239341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9831
total energy-change (2. order) :-0.8968574E-02 (-0.1277340E-04)
number of electron 674.0000007 magnetization 0.0281068
augmentation part 200.2022432 magnetization 0.0437190
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.092648 electrons x Angstroem
Tr[quadrupol] -14419.133667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000251 eV
added-field ion interaction -4.961877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71398E-02 rms(broyden)= 0.71396E-02
rms(prec ) = 0.97342E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4230
20.9219 9.6157 2.7500 2.7500 2.1136 2.1136 2.1538 1.9230 1.2360 1.2360
1.1643 0.9430 0.9430 0.9816 0.7217 0.7217 0.5846 0.5846 0.7171 0.6342
0.5657 0.0784 0.4575 0.3918 0.3826 0.3714 0.1640 0.1668 0.1727 0.1707
0.1876 0.2033 0.3422 0.3113 0.3113 0.3019 0.2933 0.2341 0.2701 0.2624
0.2422 0.2517 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.69009691
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401246.81087060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00973411
PAW double counting = 61996.74521561 -60375.73664894
entropy T*S EENTRO = 0.00129465
eigenvalues EBANDS = -2540.72963024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46094642 eV
energy without entropy = -417.46224107 energy(sigma->0) = -417.46137797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9811
total energy-change (2. order) :-0.2990966E-02 (-0.1056104E-04)
number of electron 674.0000007 magnetization 0.0495360
augmentation part 200.2017255 magnetization 0.0468674
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.094442 electrons x Angstroem
Tr[quadrupol] -14419.077448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000261 eV
added-field ion interaction -6.466836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30598E-02 rms(broyden)= 0.30593E-02
rms(prec ) = 0.38700E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4403
20.9201 10.7283 3.1358 2.7681 2.0837 2.0837 2.1075 1.9436 1.1919 1.1919
1.2279 1.2279 0.9612 0.9612 0.8870 0.7018 0.7018 0.6518 0.5868 0.5868
0.5212 0.5212 0.0684 0.3916 0.3765 0.3765 0.3711 0.3427 0.1640 0.1668
0.1727 0.1708 0.1876 0.2017 0.3129 0.3029 0.2974 0.2856 0.2699 0.2340
0.2520 0.2478 0.2471 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.18512801
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401247.50840913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00929629
PAW double counting = 61996.69884551 -60375.68611712
entropy T*S EENTRO = 0.00130358
eigenvalues EBANDS = -2538.53384662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46393738 eV
energy without entropy = -417.46524097 energy(sigma->0) = -417.46437191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7936
total energy-change (2. order) :-0.1229067E-02 (-0.3687837E-05)
number of electron 674.0000007 magnetization 0.0291456
augmentation part 200.2014427 magnetization 0.0206049
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.097627 electrons x Angstroem
Tr[quadrupol] -14419.224803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000279 eV
added-field ion interaction -4.354693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29134E-02 rms(broyden)= 0.29131E-02
rms(prec ) = 0.29895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3232
15.1779 10.6643 2.8966 2.5686 1.7202 1.7202 2.0662 1.3652 1.3652 1.2452
1.2452 0.8136 0.7084 0.7084 0.6554 0.6554 0.6620 0.6620 0.0572 0.5273
0.3690 0.3690 0.3903 0.3903 0.3465 0.1883 0.1640 0.1668 0.1727 0.1709
0.3292 0.3040 0.3040 0.2921 0.2718 0.2516 0.2481 0.2331 0.2401 0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.29725321
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401248.25442692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00959632
PAW double counting = 61996.02347629 -60375.00381144
entropy T*S EENTRO = 0.00130575
eigenvalues EBANDS = -2539.90842174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46516645 eV
energy without entropy = -417.46647220 energy(sigma->0) = -417.46560170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6619
total energy-change (2. order) :-0.3511705E-03 (-0.1130919E-05)
number of electron 674.0000007 magnetization 0.0180941
augmentation part 200.2016170 magnetization 0.0127554
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.098902 electrons x Angstroem
Tr[quadrupol] -14419.299155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000286 eV
added-field ion interaction -3.526285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19472E-02 rms(broyden)= 0.19469E-02
rms(prec ) = 0.22559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3204
15.2655 10.8238 3.1082 2.5322 1.6847 1.6847 2.0702 1.4175 1.4175 1.2548
1.2548 0.8888 0.7401 0.7401 0.7858 0.6552 0.6161 0.6161 0.5683 0.0481
0.4508 0.4508 0.4037 0.4037 0.3653 0.3466 0.1883 0.1640 0.1667 0.1727
0.1709 0.3137 0.3062 0.2955 0.2834 0.2715 0.2517 0.2470 0.2401 0.2401
0.2333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.12565464
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401248.77737302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00950096
PAW double counting = 61995.62262941 -60374.60025015
entropy T*S EENTRO = 0.00130824
eigenvalues EBANDS = -2540.21684979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46551762 eV
energy without entropy = -417.46682586 energy(sigma->0) = -417.46595370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6494
total energy-change (2. order) :-0.2874440E-03 (-0.6642331E-06)
number of electron 674.0000007 magnetization 0.0152350
augmentation part 200.2017377 magnetization 0.0116554
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.100095 electrons x Angstroem
Tr[quadrupol] -14419.337053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000293 eV
added-field ion interaction -3.270169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12726E-02 rms(broyden)= 0.12722E-02
rms(prec ) = 0.15594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3298
15.3150 11.3225 3.1758 2.4711 1.6807 1.6807 2.0704 1.7692 1.7692 1.1880
1.1880 0.9678 0.8268 0.7406 0.7406 0.6835 0.6056 0.6056 0.5752 0.5344
0.5344 0.0542 0.3984 0.3984 0.3642 0.3475 0.1884 0.1640 0.1668 0.1727
0.1709 0.3158 0.3078 0.3018 0.2970 0.2795 0.2718 0.2310 0.2516 0.2369
0.2411 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.38176324
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401249.21042664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00967611
PAW double counting = 61995.36331841 -60374.33902513
entropy T*S EENTRO = 0.00131275
eigenvalues EBANDS = -2540.04228589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46580506 eV
energy without entropy = -417.46711781 energy(sigma->0) = -417.46624265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6375
total energy-change (2. order) :-0.5576535E-03 (-0.9361731E-06)
number of electron 674.0000007 magnetization 0.0039813
augmentation part 200.2017186 magnetization 0.0011345
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.101284 electrons x Angstroem
Tr[quadrupol] -14419.331272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000300 eV
added-field ion interaction -3.611220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87287E-03 rms(broyden)= 0.87232E-03
rms(prec ) = 0.94193E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3365
15.5365 11.2838 3.3593 2.4586 1.8229 1.8229 2.1356 1.9965 1.8163 1.1428
1.1428 0.9865 0.7559 0.7559 0.8372 0.6677 0.6677 0.7111 0.6878 0.6172
0.0600 0.4971 0.4071 0.3880 0.3880 0.3658 0.3471 0.1880 0.1639 0.1667
0.1727 0.1709 0.3142 0.3046 0.2951 0.2310 0.2367 0.2412 0.2469 0.2514
0.2797 0.2732 0.2732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.04070566
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401249.42450766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00956657
PAW double counting = 61995.34608764 -60374.32041706
entropy T*S EENTRO = 0.00131061
eigenvalues EBANDS = -2539.48897056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46636272 eV
energy without entropy = -417.46767333 energy(sigma->0) = -417.46679959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6234
total energy-change (2. order) :-0.2999594E-03 (-0.5289722E-06)
number of electron 674.0000007 magnetization -0.0063816
augmentation part 200.2015827 magnetization -0.0069462
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.102833 electrons x Angstroem
Tr[quadrupol] -14419.340316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000309 eV
added-field ion interaction -3.973274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53334E-03 rms(broyden)= 0.53248E-03
rms(prec ) = 0.67264E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3462
16.0650 11.1878 3.8624 2.4249 2.4249 1.8389 1.8389 2.0522 1.6012 1.0959
1.0959 1.0775 0.8386 0.8386 0.8998 0.8115 0.6903 0.6327 0.6327 0.0601
0.5985 0.4968 0.4968 0.4114 0.3769 0.3769 0.1877 0.1667 0.1639 0.1727
0.1710 0.3536 0.3473 0.3142 0.3046 0.2952 0.2309 0.2364 0.2412 0.2468
0.2514 0.2753 0.2753 0.2715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.67864222
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401249.92211219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01015951
PAW double counting = 61995.40190129 -60374.37608477
entropy T*S EENTRO = 0.00131191
eigenvalues EBANDS = -2538.63034274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46666268 eV
energy without entropy = -417.46797459 energy(sigma->0) = -417.46709998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4879
total energy-change (2. order) :-0.1466287E-03 (-0.2597504E-06)
number of electron 674.0000007 magnetization -0.0052511
augmentation part 200.2015711 magnetization -0.0036262
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.104226 electrons x Angstroem
Tr[quadrupol] -14419.347265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000318 eV
added-field ion interaction -4.338041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61924E-03 rms(broyden)= 0.61852E-03
rms(prec ) = 0.78992E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3277
13.4392 11.2300 3.9720 2.2886 2.2886 2.2165 1.6315 1.4407 1.1710 0.8876
0.8876 0.8970 0.6981 0.6981 0.7883 0.6291 0.6291 0.6777 0.6777 0.6048
0.0582 0.4686 0.3884 0.3787 0.1754 0.1637 0.1666 0.1705 0.3515 0.3341
0.2324 0.2324 0.2427 0.2474 0.3132 0.2990 0.2886 0.2953 0.2752 0.2711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.31386694
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401250.37897248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01072273
PAW double counting = 61995.42706250 -60374.40192232
entropy T*S EENTRO = 0.00131198
eigenvalues EBANDS = -2537.80874074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46680931 eV
energy without entropy = -417.46812128 energy(sigma->0) = -417.46724663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3784
total energy-change (2. order) :-0.1257620E-03 (-0.1775111E-06)
number of electron 674.0000007 magnetization -0.0017034
augmentation part 200.2015924 magnetization -0.0004544
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.104841 electrons x Angstroem
Tr[quadrupol] -14419.340282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000322 eV
added-field ion interaction -4.676456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47243E-03 rms(broyden)= 0.47150E-03
rms(prec ) = 0.60471E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3184
13.2997 11.3590 4.0114 2.4019 2.4019 2.1495 1.6893 1.5068 0.9331 0.9331
1.0977 1.0977 0.6642 0.6642 0.7622 0.7622 0.6184 0.6184 0.6756 0.6571
0.0577 0.4683 0.4157 0.1752 0.1637 0.1667 0.1705 0.3883 0.3745 0.3503
0.3300 0.3130 0.2320 0.2332 0.2427 0.2474 0.2990 0.2900 0.2845 0.2775
0.2713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.97544810
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401250.57258993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01088002
PAW double counting = 61995.39326655 -60374.36831748
entropy T*S EENTRO = 0.00131211
eigenvalues EBANDS = -2537.27679653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46693507 eV
energy without entropy = -417.46824718 energy(sigma->0) = -417.46737244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3487
total energy-change (2. order) :-0.5296092E-04 (-0.9754558E-07)
number of electron 674.0000007 magnetization 0.0033405
augmentation part 200.2015624 magnetization 0.0036853
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.105172 electrons x Angstroem
Tr[quadrupol] -14419.331088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000324 eV
added-field ion interaction -5.005015 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34052E-03 rms(broyden)= 0.33923E-03
rms(prec ) = 0.42832E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3142
13.1941 11.6421 4.1085 2.4881 2.4881 2.1442 1.7405 1.5066 1.1965 1.1965
0.9255 0.9255 0.9168 0.6072 0.6072 0.6577 0.6577 0.7583 0.6674 0.6674
0.5512 0.0562 0.4468 0.3888 0.3799 0.1753 0.1636 0.1666 0.1705 0.3533
0.3311 0.2135 0.3133 0.2996 0.2901 0.2874 0.2788 0.2719 0.2340 0.2380
0.2475 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.64688637
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401250.72412070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01115224
PAW double counting = 61995.39629324 -60374.37132303
entropy T*S EENTRO = 0.00131522
eigenvalues EBANDS = -2536.79705346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46698803 eV
energy without entropy = -417.46830325 energy(sigma->0) = -417.46742644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3807
total energy-change (2. order) :-0.3664903E-04 (-0.1039057E-06)
number of electron 674.0000007 magnetization 0.0017335
augmentation part 200.2015412 magnetization 0.0009311
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.105521 electrons x Angstroem
Tr[quadrupol] -14419.320903
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000326 eV
added-field ion interaction -5.336437 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32364E-03 rms(broyden)= 0.32228E-03
rms(prec ) = 0.39273E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3111
13.5497 11.4001 4.2280 2.5973 2.5973 2.1318 1.8573 1.5008 1.3649 0.9245
0.9245 1.0875 1.0875 0.6840 0.6840 0.5912 0.5912 0.7417 0.6698 0.6698
0.5932 0.0563 0.4471 0.4026 0.3892 0.3759 0.3542 0.1637 0.1667 0.1706
0.1744 0.1826 0.3218 0.3123 0.2334 0.2334 0.2437 0.2475 0.2996 0.2897
0.2879 0.2762 0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.31546309
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401250.86051417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01142474
PAW double counting = 61995.39987449 -60374.37493066
entropy T*S EENTRO = 0.00131217
eigenvalues EBANDS = -2536.32951642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46702468 eV
energy without entropy = -417.46833684 energy(sigma->0) = -417.46746207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2959
total energy-change (2. order) :-0.1656243E-04 (-0.3711759E-07)
number of electron 674.0000007 magnetization 0.0017472
augmentation part 200.2015706 magnetization 0.0012596
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.105890 electrons x Angstroem
Tr[quadrupol] -14419.294771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000328 eV
added-field ion interaction -5.986970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23059E-03 rms(broyden)= 0.22869E-03
rms(prec ) = 0.30762E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3350
13.8297 11.6496 4.6366 2.6940 2.6940 2.1415 2.0724 1.5892 1.4715 1.1853
1.1853 0.9181 0.9181 0.6230 0.6230 0.7715 0.7715 0.6347 0.6347 0.6653
0.6653 0.0575 0.5443 0.4467 0.3891 0.3807 0.1636 0.1757 0.1666 0.1707
0.1710 0.3524 0.3426 0.2327 0.2327 0.2432 0.2476 0.3155 0.3075 0.3002
0.2904 0.2860 0.2773 0.2711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.66492726
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401250.96858915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01147074
PAW double counting = 61995.35070218 -60374.32577545
entropy T*S EENTRO = 0.00131332
eigenvalues EBANDS = -2535.57095223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46704124 eV
energy without entropy = -417.46835456 energy(sigma->0) = -417.46747901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3056
total energy-change (2. order) :-0.8269388E-05 (-0.4418097E-07)
number of electron 674.0000007 magnetization 0.0017472
augmentation part 200.2015706 magnetization 0.0012596
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.106226 electrons x Angstroem
Tr[quadrupol] -14419.285341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000330 eV
added-field ion interaction -6.322920 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.32897521
Ewald energy TEWEN = 351343.41922877
-Hartree energ DENC = -401251.10186834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01161035
PAW double counting = 61995.33030164 -60374.30556480
entropy T*S EENTRO = 0.00131316
eigenvalues EBANDS = -2535.10167881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46704951 eV
energy without entropy = -417.46836267 energy(sigma->0) = -417.46748723
--------------------------------------------------------------------------------------------------------
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 -73.8398 2 -73.8383 3 -73.8430 4 -73.8329 5 -73.8368
6 -73.8181 7 -73.8364 8 -73.8338 9 -73.8265 10 -73.8334
11 -73.8372 12 -73.8376 13 -73.8239 14 -73.8338 15 -73.8339
16 -73.8190 17 -74.3615 18 -74.3525 19 -74.3629 20 -74.3506
21 -74.3565 22 -74.3533 23 -74.3508 24 -74.3371 25 -74.3576
26 -74.3620 27 -74.3504 28 -74.3431 29 -74.3702 30 -74.3656
31 -74.3340 32 -74.3669 33 -74.3617 34 -74.3383 35 -74.3863
36 -74.3576 37 -74.3476 38 -74.3563 39 -74.3532 40 -74.3550
41 -74.3515 42 -74.3638 43 -74.3569 44 -74.3496 45 -74.3457
46 -74.3566 47 -74.3578 48 -74.3465 49 -73.9299 50 -73.8159
51 -74.0457 52 -73.8281 53 -73.8270 54 -73.8509 55 -73.8330
56 -73.8628 57 -73.8231 58 -73.8316 59 -73.8470 60 -73.8516
61 -73.8627 62 -73.8269 63 -73.8696 64 -73.8607 65 -40.8563
66 -41.1383 67 -39.9786 68 -40.4283 69 -77.7490 70 -76.8268
71 -76.3904 72 -76.4236 73 -94.7277
E-fermi : -0.1825 XC(G=0): -5.1673 alpha+bet : -5.3932
Fermi energy: -0.1824583890
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5140 1.00000
2 -22.1933 1.00000
3 -21.2859 1.00000
4 -20.9749 1.00000
5 -10.4898 1.00000
6 -9.8690 1.00000
7 -9.7937 1.00000
8 -9.3615 1.00000
9 -8.4295 1.00000
10 -7.9656 1.00000
11 -7.9569 1.00000
12 -7.9552 1.00000
13 -7.9528 1.00000
14 -7.9515 1.00000
15 -7.9470 1.00000
16 -7.5721 1.00000
17 -7.3103 1.00000
18 -7.2648 1.00000
19 -7.0335 1.00000
20 -7.0247 1.00000
21 -7.0207 1.00000
22 -6.9083 1.00000
23 -6.8835 1.00000
24 -6.8798 1.00000
25 -6.8782 1.00000
26 -6.8648 1.00000
27 -6.8621 1.00000
28 -6.8571 1.00000
29 -6.8547 1.00000
30 -6.8526 1.00000
31 -6.7453 1.00000
32 -6.5413 1.00000
33 -6.5147 1.00000
34 -6.4213 1.00000
35 -6.4176 1.00000
36 -6.4143 1.00000
37 -6.1343 1.00000
38 -6.1175 1.00000
39 -6.1148 1.00000
40 -6.1136 1.00000
41 -6.1116 1.00000
42 -6.1111 1.00000
43 -6.1096 1.00000
44 -6.1092 1.00000
45 -6.1076 1.00000
46 -6.1072 1.00000
47 -6.1052 1.00000
48 -6.1025 1.00000
49 -6.1003 1.00000
50 -6.0994 1.00000
51 -6.0966 1.00000
52 -6.0130 1.00000
53 -6.0061 1.00000
54 -6.0048 1.00000
55 -5.9671 1.00000
56 -5.9583 1.00000
57 -5.9508 1.00000
58 -5.9446 1.00000
59 -5.9441 1.00000
60 -5.9417 1.00000
61 -5.8118 1.00000
62 -5.7603 1.00000
63 -5.7523 1.00000
64 -5.7498 1.00000
65 -5.7471 1.00000
66 -5.7432 1.00000
67 -5.6525 1.00000
68 -5.6296 1.00000
69 -5.6272 1.00000
70 -5.6265 1.00000
71 -5.6233 1.00000
72 -5.6227 1.00000
73 -5.5503 1.00000
74 -5.2784 1.00000
75 -5.2771 1.00000
76 -5.2757 1.00000
77 -5.2727 1.00000
78 -5.2714 1.00000
79 -5.2697 1.00000
80 -5.1866 1.00000
81 -5.1769 1.00000
82 -5.1735 1.00000
83 -5.1340 1.00000
84 -5.1153 1.00000
85 -5.1143 1.00000
86 -5.1116 1.00000
87 -5.1100 1.00000
88 -5.0780 1.00000
89 -5.0770 1.00000
90 -5.0732 1.00000
91 -5.0721 1.00000
92 -5.0672 1.00000
93 -5.0661 1.00000
94 -5.0643 1.00000
95 -4.7441 1.00000
96 -4.6792 1.00000
97 -4.6637 1.00000
98 -4.6593 1.00000
99 -4.6542 1.00000
100 -4.6507 1.00000
101 -4.6321 1.00000
102 -4.6149 1.00000
103 -4.6142 1.00000
104 -4.6120 1.00000
105 -4.6072 1.00000
106 -4.6037 1.00000
107 -4.6008 1.00000
108 -4.5991 1.00000
109 -4.5978 1.00000
110 -4.5939 1.00000
111 -4.5909 1.00000
112 -4.5854 1.00000
113 -4.5128 1.00000
114 -4.4719 1.00000
115 -4.4708 1.00000
116 -4.4684 1.00000
117 -4.4637 1.00000
118 -4.4585 1.00000
119 -4.3917 1.00000
120 -4.2480 1.00000
121 -4.1869 1.00000
122 -4.1831 1.00000
123 -4.1778 1.00000
124 -4.1729 1.00000
125 -4.1705 1.00000
126 -4.1687 1.00000
127 -4.1658 1.00000
128 -4.1602 1.00000
129 -4.0932 1.00000
130 -4.0911 1.00000
131 -4.0825 1.00000
132 -4.0449 1.00000
133 -4.0398 1.00000
134 -4.0237 1.00000
135 -4.0175 1.00000
136 -4.0160 1.00000
137 -4.0126 1.00000
138 -4.0107 1.00000
139 -3.9523 1.00000
140 -3.8793 1.00000
141 -3.8731 1.00000
142 -3.8667 1.00000
143 -3.8662 1.00000
144 -3.8636 1.00000
145 -3.8571 1.00000
146 -3.8547 1.00000
147 -3.8527 1.00000
148 -3.8297 1.00000
149 -3.7447 1.00000
150 -3.7437 1.00000
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152 -3.6427 1.00000
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154 -3.6342 1.00000
155 -3.6291 1.00000
156 -3.6215 1.00000
157 -3.6164 1.00000
158 -3.5560 1.00000
159 -3.5488 1.00000
160 -3.5455 1.00000
161 -3.3963 1.00000
162 -3.3866 1.00000
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164 -3.3852 1.00000
165 -3.3812 1.00000
166 -3.3739 1.00000
167 -3.3036 1.00000
168 -3.2929 1.00000
169 -3.2864 1.00000
170 -3.2852 1.00000
171 -3.2733 1.00000
172 -3.2691 1.00000
173 -3.2644 1.00000
174 -3.2609 1.00000
175 -3.2170 1.00000
176 -3.2169 1.00000
177 -3.2129 1.00000
178 -3.1995 1.00000
179 -3.1946 1.00000
180 -3.1927 1.00000
181 -3.1904 1.00000
182 -3.1888 1.00000
183 -3.1873 1.00000
184 -3.1853 1.00000
185 -3.1839 1.00000
186 -3.1822 1.00000
187 -3.1803 1.00000
188 -3.1794 1.00000
189 -3.1766 1.00000
190 -3.1742 1.00000
191 -3.1720 1.00000
192 -3.1708 1.00000
193 -3.1696 1.00000
194 -3.1647 1.00000
195 -3.1346 1.00000
196 -3.0568 1.00000
197 -3.0518 1.00000
198 -3.0475 1.00000
199 -3.0455 1.00000
200 -3.0416 1.00000
201 -3.0355 1.00000
202 -3.0000 1.00000
203 -2.9942 1.00000
204 -2.9863 1.00000
205 -2.9740 1.00000
206 -2.9724 1.00000
207 -2.9585 1.00000
208 -2.9168 1.00000
209 -2.8959 1.00000
210 -2.8946 1.00000
211 -2.8830 1.00000
212 -2.8680 1.00000
213 -2.8633 1.00000
214 -2.8575 1.00000
215 -2.8520 1.00000
216 -2.8479 1.00000
217 -2.6919 1.00000
218 -2.4889 1.00000
219 -2.4833 1.00000
220 -2.4802 1.00000
221 -2.4780 1.00000
222 -2.4763 1.00000
223 -2.4702 1.00000
224 -2.4179 1.00000
225 -2.4125 1.00000
226 -2.4099 1.00000
227 -2.4072 1.00000
228 -2.4058 1.00000
229 -2.4032 1.00000
230 -2.3707 1.00000
231 -2.3574 1.00000
232 -2.3535 1.00000
233 -2.3501 1.00000
234 -2.2960 1.00000
235 -2.2847 1.00000
236 -2.2720 1.00000
237 -2.2137 1.00000
238 -2.2091 1.00000
239 -2.2075 1.00000
240 -2.2023 1.00000
241 -2.2016 1.00000
242 -2.1887 1.00000
243 -2.1234 1.00000
244 -2.1186 1.00000
245 -2.1165 1.00000
246 -2.1143 1.00000
247 -2.0832 1.00000
248 -2.0114 1.00000
249 -1.8416 1.00000
250 -1.8314 1.00000
251 -1.8267 1.00000
252 -1.8115 1.00000
253 -1.8095 1.00000
254 -1.8085 1.00000
255 -1.7757 1.00000
256 -1.7593 1.00000
257 -1.7576 1.00000
258 -1.7392 1.00000
259 -1.7350 1.00000
260 -1.7324 1.00000
261 -1.7296 1.00000
262 -1.7239 1.00000
263 -1.7045 1.00000
264 -1.7015 1.00000
265 -1.6999 1.00000
266 -1.6975 1.00000
267 -1.6945 1.00000
268 -1.6875 1.00000
269 -1.5385 1.00000
270 -1.5319 1.00000
271 -1.5298 1.00000
272 -1.5196 1.00000
273 -1.5086 1.00000
274 -1.5055 1.00000
275 -1.4765 1.00000
276 -1.4689 1.00000
277 -1.4618 1.00000
278 -1.4570 1.00000
279 -1.4453 1.00000
280 -1.4249 1.00000
281 -1.4081 1.00000
282 -1.4064 1.00000
283 -1.4033 1.00000
284 -1.3965 1.00000
285 -1.3773 1.00000
286 -1.3699 1.00000
287 -1.3659 1.00000
288 -1.2585 1.00000
289 -1.2524 1.00000
290 -1.2423 1.00000
291 -1.2387 1.00000
292 -1.2376 1.00000
293 -1.2333 1.00000
294 -1.2217 1.00000
295 -1.1408 1.00000
296 -1.1334 1.00000
297 -1.1292 1.00000
298 -0.9536 1.00000
299 -0.9464 1.00000
300 -0.9094 1.00000
301 -0.7429 1.00000
302 -0.7356 1.00000
303 -0.7232 1.00000
304 -0.7189 1.00000
305 -0.7165 1.00000
306 -0.7135 1.00000
307 -0.6621 1.00000
308 -0.6584 1.00000
309 -0.6143 1.00000
310 -0.5285 1.00000
311 -0.5204 1.00000
312 -0.5167 1.00000
313 -0.5114 1.00000
314 -0.4969 1.00000
315 -0.4554 1.00000
316 -0.4065 1.00000
317 -0.3981 1.00000
318 -0.3504 1.00001
319 -0.3188 1.00040
320 -0.3146 1.00060
321 -0.3119 1.00077
322 -0.2106 0.90270
323 -0.2021 0.80515
324 -0.1569 0.12349
325 -0.1542 0.09603
326 -0.1446 0.02185
327 -0.1434 0.01482
328 -0.1411 0.00347
329 -0.1393 -0.00450
330 -0.1367 -0.01404
331 -0.1346 -0.02007
332 -0.1334 -0.02309
333 -0.1324 -0.02534
334 -0.1274 -0.03267
335 -0.1129 -0.03210
336 -0.0886 -0.01166
337 -0.0869 -0.01052
338 -0.0840 -0.00883
339 0.0571 -0.00000
340 0.0752 -0.00000
341 0.0802 -0.00000
342 0.0842 -0.00000
343 0.0951 -0.00000
344 0.0973 -0.00000
345 0.0978 -0.00000
346 0.1064 -0.00000
347 0.1126 -0.00000
348 0.1153 -0.00000
349 0.1178 -0.00000
350 0.1216 -0.00000
351 0.1245 -0.00000
352 0.1375 -0.00000
353 0.2355 -0.00000
354 0.3884 -0.00000
355 0.3933 -0.00000
356 0.4009 -0.00000
357 0.4275 -0.00000
358 0.4281 -0.00000
359 0.4297 -0.00000
360 0.5081 -0.00000
361 0.7540 -0.00000
362 0.7626 -0.00000
363 0.8014 -0.00000
364 1.3405 0.00000
365 1.8768 0.00000
366 1.8789 0.00000
367 1.8816 0.00000
368 1.8829 0.00000
369 1.8833 0.00000
370 1.8843 0.00000
371 2.1460 0.00000
372 2.1612 0.00000
373 2.1832 0.00000
374 2.1900 0.00000
375 2.2013 0.00000
376 2.2127 0.00000
377 2.2194 0.00000
378 2.2291 0.00000
379 2.3553 0.00000
380 2.4052 0.00000
381 2.4089 0.00000
382 2.4160 0.00000
383 2.4212 0.00000
384 2.4305 0.00000
385 2.4708 0.00000
386 2.5496 0.00000
387 2.5574 0.00000
388 2.5783 0.00000
389 2.8891 0.00000
390 2.8917 0.00000
391 2.9055 0.00000
392 3.4936 0.00000
393 3.5147 0.00000
394 3.5230 0.00000
395 3.5322 0.00000
396 3.5589 0.00000
397 3.6186 0.00000
398 4.1683 0.00000
399 4.3593 0.00000
400 4.3833 0.00000
401 4.4938 0.00000
402 4.5123 0.00000
403 4.6043 0.00000
404 4.7551 0.00000
405 5.1370 0.00000
406 5.2829 0.00000
407 5.2986 0.00000
408 5.3503 0.00000
409 5.3718 0.00000
410 5.4002 0.00000
411 5.4383 0.00000
412 5.4713 0.00000
413 5.4965 0.00000
414 5.5483 0.00000
415 5.7238 0.00000
416 5.8225 0.00000
417 5.8796 0.00000
418 5.8892 0.00000
419 5.9110 0.00000
420 5.9658 0.00000
421 6.0072 0.00000
422 6.0376 0.00000
423 6.1262 0.00000
424 6.3055 0.00000
425 6.3273 0.00000
426 6.4072 0.00000
427 6.4186 0.00000
428 6.4548 0.00000
429 6.5024 0.00000
430 6.5914 0.00000
431 6.6622 0.00000
432 6.7878 0.00000
433 6.8205 0.00000
434 6.8519 0.00000
435 6.8841 0.00000
436 6.9941 0.00000
437 7.0390 0.00000
438 7.0935 0.00000
439 7.1252 0.00000
440 7.1806 0.00000
441 7.1935 0.00000
442 7.2228 0.00000
443 7.2386 0.00000
444 7.2967 0.00000
445 7.3210 0.00000
446 7.3877 0.00000
447 7.4035 0.00000
448 7.4738 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.5139 1.00000
2 -22.1932 1.00000
3 -21.2857 1.00000
4 -20.9748 1.00000
5 -10.4897 1.00000
6 -9.8685 1.00000
7 -9.5506 1.00000
8 -9.3612 1.00000
9 -8.8707 1.00000
10 -8.2635 1.00000
11 -8.2585 1.00000
12 -8.1899 1.00000
13 -7.6055 1.00000
14 -7.5152 1.00000
15 -7.3709 1.00000
16 -7.3681 1.00000
17 -7.2404 1.00000
18 -7.0718 1.00000
19 -7.0380 1.00000
20 -7.0352 1.00000
21 -7.0260 1.00000
22 -7.0190 1.00000
23 -6.8693 1.00000
24 -6.8535 1.00000
25 -6.8000 1.00000
26 -6.7734 1.00000
27 -6.6955 1.00000
28 -6.6935 1.00000
29 -6.6544 1.00000
30 -6.6307 1.00000
31 -6.6271 1.00000
32 -6.5499 1.00000
33 -6.5236 1.00000
34 -6.5152 1.00000
35 -6.5108 1.00000
36 -6.4865 1.00000
37 -6.4152 1.00000
38 -6.4111 1.00000
39 -6.3963 1.00000
40 -6.3067 1.00000
41 -6.2945 1.00000
42 -6.2924 1.00000
43 -6.2690 1.00000
44 -6.2654 1.00000
45 -6.1628 1.00000
46 -6.1535 1.00000
47 -6.1399 1.00000
48 -6.0993 1.00000
49 -6.0535 1.00000
50 -6.0494 1.00000
51 -5.9892 1.00000
52 -5.9849 1.00000
53 -5.9642 1.00000
54 -5.9525 1.00000
55 -5.9323 1.00000
56 -5.9256 1.00000
57 -5.9173 1.00000
58 -5.9006 1.00000
59 -5.8938 1.00000
60 -5.8892 1.00000
61 -5.8838 1.00000
62 -5.8803 1.00000
63 -5.8768 1.00000
64 -5.8746 1.00000
65 -5.7947 1.00000
66 -5.7893 1.00000
67 -5.7359 1.00000
68 -5.7193 1.00000
69 -5.6871 1.00000
70 -5.6523 1.00000
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72 -5.5867 1.00000
73 -5.5435 1.00000
74 -5.5306 1.00000
75 -5.5280 1.00000
76 -5.4692 1.00000
77 -5.4670 1.00000
78 -5.4560 1.00000
79 -5.3371 1.00000
80 -5.3342 1.00000
81 -5.2246 1.00000
82 -5.2191 1.00000
83 -5.1578 1.00000
84 -5.1557 1.00000
85 -5.1192 1.00000
86 -5.1073 1.00000
87 -5.0941 1.00000
88 -5.0099 1.00000
89 -5.0059 1.00000
90 -4.9892 1.00000
91 -4.9842 1.00000
92 -4.9491 1.00000
93 -4.9383 1.00000
94 -4.9242 1.00000
95 -4.9146 1.00000
96 -4.8771 1.00000
97 -4.8222 1.00000
98 -4.8143 1.00000
99 -4.7727 1.00000
100 -4.7574 1.00000
101 -4.7266 1.00000
102 -4.7123 1.00000
103 -4.7093 1.00000
104 -4.6851 1.00000
105 -4.6759 1.00000
106 -4.6404 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) -37.68397
E6 (eV) : -19.9185
E8 (eV) : -17.7655
% 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 386990.44317386152.40460************ -293.99570 146.61270 184.20084
Hartree397179.53923396513.95503************ -153.80220 110.63843 191.45721
E(xc) -2990.94193 -2991.63263 -3010.76131 -0.53687 0.15171 -0.09225
Local ************************802051.41660 423.77152 -250.69519 -377.65615
n-local 308.37843 308.26305 243.20094 -1.01770 -0.23467 -1.12505
augment 3335.83126 3336.97871 3451.33081 1.01786 -0.94147 0.05576
Kinetic 9850.57535 9856.46058 10182.48753 24.65733 -5.95485 3.15616
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.65043 -39.57941 -26.63221 0.00958 -0.00901 -0.03655
-------------------------------------------------------------------------------------
Total -63.83555 -65.33868 2.77367 0.10382 -0.43237 -0.04004
in kB -33.07045 -33.84916 1.43692 0.05379 -0.22399 -0.02074
external pressure = -21.83 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.357E+00 -.689E+00 0.107E+04 -.381E+00 0.677E+00 -.106E+04 0.361E-01 0.791E-02 -.393E+00 0.116E-03 -.170E-03 -.135E-02
0.240E+01 -.409E+01 0.106E+04 -.241E+01 0.404E+01 -.106E+04 0.281E-02 0.557E-01 -.432E+00 0.785E-03 -.194E-03 -.159E-02
-.324E+01 0.226E+01 0.106E+04 0.322E+01 -.223E+01 -.106E+04 0.172E-01 -.175E-01 -.464E+00 0.104E-03 0.197E-03 -.155E-02
0.807E-01 0.108E+01 0.106E+04 -.934E-01 -.107E+01 -.106E+04 0.550E-02 -.190E-01 -.429E+00 0.822E-03 0.769E-03 -.173E-02
-.143E+01 0.482E+01 0.106E+04 0.135E+01 -.480E+01 -.106E+04 0.763E-01 -.332E-01 -.429E+00 0.215E-03 0.713E-03 -.151E-02
-.466E+00 -.229E+01 0.106E+04 0.490E+00 0.230E+01 -.106E+04 -.134E-01 -.133E-02 -.419E+00 -.390E-04 0.294E-03 -.141E-02
0.623E+01 0.169E+02 -.753E+03 -.637E+01 -.168E+02 0.753E+03 0.136E+00 -.765E-01 0.171E+00 -.396E-03 0.683E-03 -.175E-02
0.145E+02 -.939E+01 -.759E+03 -.145E+02 0.936E+01 0.759E+03 -.745E-02 0.495E-01 0.293E+00 0.232E-03 -.908E-03 -.146E-02
0.168E+02 0.109E+02 -.789E+03 -.165E+02 -.108E+02 0.789E+03 -.274E+00 -.145E+00 0.576E-01 0.116E-03 0.270E-03 -.178E-02
0.637E+01 -.390E+01 -.773E+03 -.637E+01 0.389E+01 0.773E+03 -.863E-02 0.927E-02 0.414E+00 -.129E-03 -.915E-03 -.134E-02
-.480E+00 0.153E+02 -.772E+03 0.528E+00 -.153E+02 0.771E+03 -.531E-01 -.189E-01 0.479E+00 -.129E-03 0.690E-03 -.212E-02
-.128E+01 -.221E+01 -.782E+03 0.129E+01 0.222E+01 0.782E+03 -.481E-02 -.393E-02 0.449E+00 -.630E-03 -.601E-03 -.145E-02
0.484E+01 0.104E+02 -.776E+03 -.485E+01 -.105E+02 0.776E+03 0.249E-02 0.140E-01 0.433E+00 -.509E-03 0.587E-03 -.201E-02
0.679E+01 -.690E+01 -.774E+03 -.676E+01 0.692E+01 0.774E+03 -.370E-01 0.992E-04 0.477E+00 0.260E-03 -.478E-03 -.178E-02
-.137E+02 -.816E+01 -.768E+03 0.137E+02 0.815E+01 0.768E+03 0.177E-01 0.891E-02 0.441E+00 -.176E-03 -.306E-03 -.146E-02
-.149E+02 0.124E+02 -.747E+03 0.149E+02 -.125E+02 0.746E+03 0.362E-02 0.401E-01 0.458E+00 0.866E-04 0.712E-03 -.196E-02
-.737E+01 -.136E+02 -.740E+03 0.738E+01 0.136E+02 0.740E+03 0.222E-01 0.117E-03 0.297E+00 0.703E-04 -.259E-03 -.155E-02
-.678E+01 0.528E+01 -.773E+03 0.679E+01 -.532E+01 0.772E+03 0.727E-02 0.361E-01 0.505E+00 0.185E-03 0.333E-03 -.203E-02
-.686E+01 -.120E+02 -.775E+03 0.686E+01 0.120E+02 0.775E+03 0.447E-02 0.149E-01 0.461E+00 -.191E-03 -.425E-03 -.171E-02
-.430E-01 -.751E+00 -.780E+03 0.288E-02 0.768E+00 0.779E+03 0.541E-01 -.596E-02 0.483E+00 0.109E-03 0.357E-03 -.224E-02
0.124E+01 -.178E+02 -.765E+03 -.129E+01 0.179E+02 0.764E+03 0.477E-01 0.589E-02 0.487E+00 0.565E-03 -.306E-03 -.204E-02
-.452E+01 0.430E+01 -.782E+03 0.451E+01 -.429E+01 0.782E+03 0.963E-02 -.229E-02 0.385E+00 0.530E-03 0.574E-03 -.251E-02
-.242E+02 0.389E+02 -.240E+04 0.246E+02 -.392E+02 0.240E+04 -.412E+00 0.279E+00 0.188E+01 -.158E-03 0.684E-03 -.164E-02
0.172E+02 0.778E+02 -.258E+04 -.171E+02 -.781E+02 0.258E+04 -.128E+00 0.284E+00 0.992E+00 -.430E-03 0.912E-03 -.131E-02
0.777E+02 0.495E+02 -.246E+04 -.781E+02 -.499E+02 0.246E+04 0.342E+00 0.517E+00 0.257E+01 -.122E-03 0.300E-03 -.159E-02
-.286E+02 0.636E+02 -.259E+04 0.286E+02 -.636E+02 0.259E+04 -.154E-01 0.184E-01 0.645E+00 0.349E-04 0.930E-03 -.130E-02
0.175E+02 -.916E+02 -.250E+04 -.173E+02 0.922E+02 0.250E+04 -.261E+00 -.557E+00 0.936E+00 0.223E-03 -.817E-03 -.137E-02
0.746E+01 -.251E+02 -.263E+04 -.749E+01 0.251E+02 0.263E+04 0.296E-01 -.944E-02 0.911E+00 0.406E-03 -.514E-03 -.113E-02
0.502E+02 -.445E+02 -.258E+04 -.504E+02 0.448E+02 0.258E+04 0.177E+00 -.232E+00 0.828E+00 0.622E-05 -.112E-02 -.105E-02
0.489E+01 0.959E+01 -.263E+04 -.489E+01 -.961E+01 0.263E+04 0.100E-02 0.331E-01 0.962E+00 -.385E-03 -.655E-03 -.955E-03
0.254E+02 0.319E+02 -.262E+04 -.255E+02 -.322E+02 0.262E+04 0.141E+00 0.294E+00 0.114E+01 0.129E-04 0.792E-03 -.152E-02
0.235E+02 0.122E+02 -.261E+04 -.238E+02 -.122E+02 0.260E+04 0.304E+00 0.165E-01 0.112E+01 0.315E-03 0.347E-03 -.153E-02
-.151E+02 0.176E+02 -.263E+04 0.151E+02 -.176E+02 0.263E+04 0.174E-01 -.810E-03 0.969E+00 0.381E-03 0.640E-03 -.146E-02
-.688E+02 0.157E+02 -.256E+04 0.689E+02 -.157E+02 0.256E+04 -.560E-01 -.159E-01 0.703E+00 -.312E-04 0.704E-03 -.157E-02
-.825E+01 -.796E+01 -.263E+04 0.824E+01 0.791E+01 0.263E+04 0.543E-02 0.622E-01 0.988E+00 -.260E-03 -.638E-03 -.129E-02
-.525E+02 -.726E+02 -.255E+04 0.525E+02 0.726E+02 0.255E+04 0.145E-01 0.107E+00 0.270E+00 0.182E-04 -.506E-03 -.142E-02
-.420E+01 -.438E+02 -.262E+04 0.425E+01 0.438E+02 0.262E+04 -.336E-01 0.639E-01 0.957E+00 0.236E-03 -.495E-03 -.143E-02
-.192E+02 -.248E+02 -.262E+04 0.191E+02 0.248E+02 0.262E+04 0.611E-01 0.207E-01 0.981E+00 -.252E-03 -.617E-03 -.129E-02
-.513E+02 0.847E+02 -.283E+03 0.546E+02 -.896E+02 0.282E+03 -.402E+01 0.609E+01 0.315E+00 0.730E-07 -.770E-06 -.368E-04
-.552E+02 -.745E+02 -.266E+03 0.603E+02 0.815E+02 0.262E+03 -.452E+01 -.652E+01 0.285E+01 0.701E-06 0.207E-04 -.866E-04
-.367E+02 0.120E+02 -.314E+03 0.447E+02 -.129E+02 0.316E+03 -.768E+01 0.875E+00 -.167E+01 -.398E-04 0.412E-05 -.607E-04
0.403E+02 -.876E+02 -.322E+03 -.425E+02 0.956E+02 0.323E+03 0.213E+01 -.791E+01 -.135E+01 -.416E-04 -.117E-05 -.194E-04
0.462E+00 0.293E+02 -.170E+04 -.364E+02 -.293E+02 0.171E+04 0.362E+02 -.215E+01 -.124E+02 -.308E-04 0.984E-04 -.474E-03
0.164E+03 0.434E+02 -.186E+04 -.190E+03 -.762E+02 0.185E+04 0.252E+02 0.324E+02 0.501E+01 -.295E-03 -.214E-04 -.454E-03
-.329E+03 0.345E+02 -.149E+04 0.378E+03 -.350E+02 0.149E+04 -.490E+02 0.658E+00 0.982E+01 0.175E-03 -.417E-04 0.853E-03
0.158E+03 -.253E+03 -.151E+04 -.186E+03 0.297E+03 0.152E+04 0.274E+02 -.425E+02 -.379E+01 -.134E-03 0.157E-03 0.950E-03
0.761E+02 0.215E+03 -.157E+04 -.799E+02 -.222E+03 0.157E+04 0.363E+01 0.642E+01 -.261E+01 0.685E-05 -.110E-03 0.946E-03
-----------------------------------------------------------------------------------------------
-.296E+02 0.120E+02 0.419E+01 -.995E-13 0.313E-12 0.171E-10 0.296E+02 -.120E+02 -.411E+01 -.371E-03 0.633E-04 -.788E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05237 6.38728 0.00255 -0.004741 0.003053 -0.017956
9.66715 8.78601 0.00154 -0.001114 -0.002343 -0.027066
8.28193 6.38706 0.00323 0.002125 0.005985 -0.013139
6.89554 8.78743 29.05201 -0.001324 0.000803 -0.029119
12.43856 3.98528 0.00398 0.005077 -0.000821 -0.002007
11.05242 1.58560 0.00031 0.002226 0.005526 -0.014028
9.66733 3.98563 0.00019 0.001019 -0.000234 -0.023787
2.73720 1.58612 0.00354 0.002803 0.009147 -0.002516
15.21042 8.78819 0.00161 -0.001220 0.000270 -0.021852
13.82418 6.38746 0.00332 -0.004865 -0.001467 -0.009407
12.43875 8.78695 0.00072 -0.000559 0.000345 -0.023289
5.50982 6.38720 0.00396 0.001882 0.001730 -0.007998
8.28235 1.58486 0.00080 -0.000081 0.001863 -0.016482
6.89615 3.98584 0.00395 -0.003309 0.001410 -0.012149
5.51000 1.58503 0.00366 -0.006180 -0.000491 -0.006558
4.12346 3.98596 0.00192 -0.005104 -0.000139 -0.007157
12.43857 7.18402 2.29558 0.000319 -0.004247 -0.039317
11.05451 4.78549 2.29425 0.000649 -0.005744 -0.037205
9.66731 7.18537 2.29932 0.002430 -0.004422 -0.030680
13.82873 4.78313 2.30354 -0.005611 -0.008557 -0.028865
11.05161 9.58593 2.29518 0.002727 -0.002272 -0.039689
4.12355 2.38916 2.30314 0.007618 -0.002038 -0.005649
8.28300 9.58722 2.29304 0.003077 0.001311 -0.044544
12.44720 2.38936 2.30305 0.018548 0.002583 -0.015083
8.28093 4.78640 2.29520 0.002103 -0.010739 -0.044169
6.89615 7.18558 2.29617 0.004626 -0.006107 -0.037794
5.50669 4.78389 2.30130 0.012850 -0.004133 -0.058136
15.21078 7.18089 2.29611 -0.005056 0.004486 -0.060294
9.66888 2.38429 2.29512 0.001876 0.006984 -0.026049
13.82531 9.58702 2.29530 -0.006377 -0.000716 -0.038395
6.89043 2.38744 2.29712 -0.000650 -0.005133 -0.046031
16.59750 9.58684 2.29397 0.010848 0.008880 -0.047885
5.50332 3.18250 4.55898 -0.001855 0.000890 0.036300
4.12614 5.57994 4.55696 0.002916 0.008862 0.025644
2.75461 3.18724 4.57897 0.007792 0.005882 0.086584
12.43791 5.57944 4.54797 -0.011208 -0.003700 0.031256
6.90001 0.78173 4.54520 -0.004864 -0.000307 0.037656
11.05591 7.98108 4.54667 0.003420 0.003653 0.027622
4.12430 0.77671 4.54744 -0.004039 -0.005697 0.044821
13.82832 7.98318 4.54181 -0.001571 0.018061 0.013623
9.66754 5.57709 4.55033 -0.001619 -0.002772 0.039005
8.28533 3.17569 4.53988 0.002318 -0.011347 0.008399
6.89917 5.58263 4.54749 0.025666 0.017898 -0.018181
11.05637 3.17789 4.54445 0.016225 -0.004833 0.028657
8.28055 7.98108 4.54742 -0.003531 0.004217 0.027573
1.35150 0.78164 4.54336 0.013907 0.011474 0.037569
5.50799 7.98469 4.54113 0.001981 0.034393 -0.015503
9.66894 0.78059 4.55081 0.007371 0.005424 0.022918
6.91766 3.96812 6.80418 -0.037765 -0.005252 -0.118419
5.51678 1.55540 6.83881 -0.021620 0.006842 0.031617
4.12322 3.98072 6.89036 -0.026815 0.073679 0.111809
8.28722 1.56965 6.85513 0.006397 -0.016953 0.021671
5.52613 6.39900 6.82542 -0.012109 0.043546 -0.061071
15.21171 8.77801 6.84500 0.003362 0.009811 0.027893
13.81214 6.38928 6.83057 0.007001 0.019475 0.002800
12.44128 8.77340 6.84316 -0.001994 0.010645 0.020537
2.73331 1.55617 6.84156 0.014714 0.020334 0.050318
12.42389 3.97405 6.84279 0.008607 0.007723 0.041973
11.05379 1.57196 6.84575 0.001772 0.003778 0.021252
9.67482 3.97283 6.85032 0.019378 0.010981 0.013704
9.66895 8.76786 6.84413 -0.004909 0.006320 0.020379
8.28971 6.37470 6.86293 0.041991 0.042886 -0.016111
6.89900 8.77337 6.84254 0.008797 0.013938 0.022626
11.05079 6.37400 6.84650 -0.010317 0.004775 0.021069
7.59154 3.51487 9.46615 -0.652332 1.211145 -0.371718
7.55470 5.08530 9.18969 0.533235 0.541472 -0.323469
5.35727 4.38155 9.38202 0.330077 -0.010152 -0.129302
4.17367 5.39847 9.33157 -0.117731 0.072436 -0.109210
7.01484 4.34715 9.51753 0.261459 -2.141775 -0.250249
4.39868 4.46220 9.17415 -0.720713 -0.315655 0.104118
8.67592 4.29798 11.53866 0.801003 0.130862 0.332705
6.53084 5.50131 11.92792 -0.321086 0.910319 0.390187
7.26452 4.27397 11.82976 -0.199918 -0.728052 0.545245
-----------------------------------------------------------------------------------
total drift: 0.000169 0.000447 0.000840
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1510176557 eV
energy without entropy= -455.1523308129 energy(sigma->0) = -455.15145537
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.376 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 7.792
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 7.838
19 0.366 0.274 7.197 7.837
20 0.366 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 7.836
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 0.366 0.273 7.200 7.838
46 0.366 0.274 7.198 7.838
47 0.367 0.275 7.199 7.840
48 0.366 0.274 7.199 7.839
49 0.372 0.224 7.215 7.812
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 1.110 0.570 0.322 2.002
66 1.161 0.648 0.360 2.169
67 1.165 0.730 0.356 2.251
68 1.173 0.627 0.352 2.151
69 0.147 0.643 0.000 0.790
70 0.147 0.641 0.000 0.788
71 0.154 0.626 0.000 0.781
72 0.154 0.627 0.000 0.781
73 0.520 0.699 0.119 1.338
--------------------------------------------------
tot 29.43 21.47 462.35 513.25
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): 6282.944
User time (sec): 4907.271
System time (sec): 1375.673
Elapsed time (sec): 6288.163
Maximum memory used (kb): 217592.
Average memory used (kb): N/A
Minor page faults: 185343
Major page faults: 0
Voluntary context switches: 3461