./iterations/neb0_image01_iter43_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 2024.09.21 03:11:55
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.664 0.665 1.000- 3 2.77 2 2.77 10 2.77 11 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 4 2.77 11 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.79 25 2.80
19 2.80
4 0.164 0.915 1.000- 12 2.77 2 2.77 3 2.77 6 2.77 9 2.77 8 2.77 32 2.80 23 2.80
26 2.80
5 0.914 0.415 0.000- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80
20 2.80
6 0.914 0.165 1.000- 7 2.77 13 2.77 5 2.77 9 2.77 4 2.77 8 2.77 32 2.79 29 2.80
24 2.82
7 0.664 0.415 1.000- 6 2.77 5 2.77 13 2.77 1 2.77 14 2.77 3 2.77 25 2.80 18 2.80
29 2.80
8 0.164 0.165 0.000- 16 2.77 5 2.77 15 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80
22 2.81
9 0.914 0.915 1.000- 13 2.77 11 2.77 6 2.77 4 2.77 12 2.77 10 2.77 32 2.80 30 2.80
28 2.80
10 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 16 2.77 9 2.77 12 2.77 28 2.79 17 2.79
20 2.81
11 0.664 0.915 1.000- 10 2.77 9 2.77 15 2.77 1 2.77 2 2.77 13 2.77 30 2.80 21 2.80
17 2.80
12 0.164 0.665 1.000- 4 2.77 9 2.77 3 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.79
27 2.80
13 0.664 0.165 1.000- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80
31 2.80
14 0.414 0.415 1.000- 7 2.77 13 2.77 15 2.77 12 2.77 16 2.77 3 2.77 25 2.79 31 2.80
27 2.80
15 0.414 0.165 0.000- 8 2.77 2 2.77 11 2.77 16 2.77 14 2.77 13 2.77 31 2.79 21 2.79
22 2.81
16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.80 20 2.80
22 2.81
17 0.748 0.748 0.079- 40 2.76 38 2.77 18 2.77 19 2.77 28 2.77 36 2.77 21 2.77 20 2.78
30 2.78 10 2.79 1 2.80 11 2.80
18 0.748 0.498 0.079- 36 2.77 41 2.77 17 2.77 29 2.77 19 2.77 44 2.77 25 2.77 24 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 17 2.77 21 2.77 26 2.77 18 2.77 41 2.77 25 2.77
23 2.77 3 2.80 1 2.80 2 2.81
20 0.998 0.498 0.079- 24 2.76 36 2.76 34 2.76 22 2.76 27 2.77 28 2.77 18 2.77 17 2.78
35 2.79 16 2.80 5 2.80 10 2.81
21 0.498 0.998 0.079- 23 2.77 38 2.77 39 2.77 37 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.78 15 2.79 2 2.80 11 2.80
22 0.247 0.249 0.080- 33 2.76 24 2.76 20 2.76 27 2.76 39 2.76 31 2.76 23 2.77 21 2.78
35 2.78 16 2.81 8 2.81 15 2.81
23 0.248 0.998 0.079- 21 2.77 39 2.77 46 2.77 45 2.77 24 2.77 32 2.77 19 2.77 26 2.77
22 2.77 8 2.79 2 2.80 4 2.80
24 0.998 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
35 2.80 8 2.80 5 2.80 6 2.82
25 0.498 0.498 0.079- 43 2.76 42 2.77 29 2.77 41 2.77 18 2.77 19 2.77 26 2.77 31 2.77
27 2.77 14 2.79 3 2.80 7 2.80
26 0.248 0.748 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 25 2.77 23 2.77 28 2.77 32 2.77
27 2.78 3 2.79 12 2.79 4 2.80
27 0.248 0.498 0.079- 43 2.76 22 2.76 20 2.77 31 2.77 34 2.77 28 2.77 25 2.77 26 2.78
33 2.78 16 2.80 14 2.80 12 2.80
28 0.998 0.748 0.079- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 34 2.78
32 2.78 10 2.79 12 2.79 9 2.80
29 0.748 0.248 0.079- 42 2.75 44 2.77 32 2.77 48 2.77 18 2.77 25 2.77 30 2.77 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.747 0.998 0.079- 40 2.76 37 2.77 48 2.77 29 2.77 21 2.77 31 2.77 32 2.77 17 2.78
28 2.78 13 2.80 9 2.80 11 2.80
31 0.497 0.248 0.079- 42 2.76 22 2.76 27 2.77 37 2.77 21 2.77 25 2.77 30 2.77 29 2.78
33 2.78 15 2.79 14 2.80 13 2.80
32 0.998 0.999 0.079- 47 2.76 29 2.77 46 2.77 48 2.77 23 2.77 30 2.77 26 2.77 24 2.78
28 2.78 6 2.79 4 2.80 9 2.80
33 0.330 0.332 0.157- 49 2.74 35 2.74 22 2.76 34 2.76 39 2.78 27 2.78 37 2.78 31 2.78
43 2.78 42 2.79 50 2.81 51 2.85
34 0.081 0.581 0.157- 35 2.76 33 2.76 20 2.76 27 2.77 40 2.78 43 2.78 36 2.78 28 2.78
53 2.78 47 2.78 55 2.80 51 2.84
35 0.082 0.332 0.158- 33 2.74 34 2.76 36 2.77 39 2.77 22 2.78 46 2.78 44 2.78 58 2.78
57 2.79 20 2.79 24 2.80 51 2.80
36 0.831 0.581 0.157- 20 2.76 18 2.77 41 2.77 44 2.77 38 2.77 17 2.77 35 2.77 34 2.78
40 2.78 55 2.79 64 2.80 58 2.81
37 0.581 0.081 0.157- 42 2.76 30 2.77 31 2.77 21 2.77 40 2.77 38 2.77 48 2.77 39 2.77
33 2.78 50 2.79 56 2.81 52 2.81
38 0.581 0.831 0.157- 19 2.76 17 2.77 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.331 0.081 0.157- 22 2.76 45 2.77 46 2.77 21 2.77 23 2.77 38 2.77 35 2.77 37 2.77
33 2.78 50 2.79 61 2.80 57 2.80
40 0.831 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.79 56 2.81 54 2.81
41 0.582 0.581 0.157- 43 2.77 36 2.77 18 2.77 19 2.77 42 2.77 25 2.77 44 2.77 38 2.78
45 2.78 60 2.80 64 2.80 62 2.80
42 0.582 0.330 0.156- 29 2.75 49 2.75 31 2.76 48 2.76 37 2.76 25 2.77 41 2.77 44 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.331 0.582 0.156- 26 2.76 25 2.76 27 2.76 45 2.76 41 2.77 49 2.77 34 2.78 47 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.832 0.331 0.157- 24 2.75 46 2.76 29 2.77 48 2.77 36 2.77 18 2.77 41 2.77 42 2.77
35 2.78 58 2.80 60 2.80 59 2.81
45 0.331 0.831 0.157- 19 2.76 43 2.76 39 2.77 26 2.77 23 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 61 2.80 62 2.81
46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.77 47 2.77 23 2.77 45 2.77 48 2.77 32 2.77
35 2.78 57 2.80 59 2.80 63 2.81
47 0.080 0.832 0.156- 32 2.76 26 2.76 48 2.76 28 2.76 40 2.77 46 2.77 45 2.77 53 2.78
34 2.78 43 2.78 54 2.81 63 2.81
48 0.831 0.081 0.157- 47 2.76 42 2.76 44 2.77 40 2.77 29 2.77 46 2.77 30 2.77 32 2.77
37 2.77 59 2.80 54 2.80 52 2.80
49 0.416 0.414 0.234- 65 2.70 66 2.71 33 2.74 42 2.75 43 2.77 60 2.77 52 2.77 62 2.79
50 2.79 51 2.80 53 2.80
50 0.416 0.162 0.236- 56 2.76 61 2.76 57 2.77 52 2.78 49 2.79 39 2.79 37 2.79 33 2.81
51 2.81
51 0.162 0.416 0.238- 67 2.73 68 2.77 58 2.77 55 2.77 57 2.79 53 2.80 49 2.80 35 2.80
50 2.81 34 2.84 33 2.85
52 0.666 0.163 0.236- 54 2.76 59 2.77 56 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.81
42 2.82
53 0.164 0.668 0.235- 63 2.74 54 2.75 62 2.77 47 2.78 34 2.78 43 2.79 55 2.80 51 2.80
49 2.80
54 0.915 0.915 0.236- 53 2.75 52 2.76 59 2.77 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.912 0.666 0.235- 56 2.75 64 2.76 54 2.77 51 2.77 36 2.79 58 2.79 40 2.79 34 2.80
53 2.80
56 0.665 0.914 0.236- 55 2.75 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81
40 2.81
57 0.165 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.77 35 2.79 58 2.79 51 2.79 46 2.80
39 2.80
58 0.913 0.414 0.236- 60 2.74 64 2.76 59 2.77 51 2.77 35 2.78 55 2.79 57 2.79 44 2.80
36 2.81
59 0.915 0.164 0.236- 54 2.77 58 2.77 60 2.77 52 2.77 57 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.666 0.414 0.236- 58 2.74 64 2.77 59 2.77 49 2.77 62 2.78 52 2.78 41 2.80 44 2.80
42 2.82
61 0.415 0.914 0.236- 62 2.75 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 39 2.80 38 2.80
45 2.80
62 0.416 0.665 0.236- 66 2.73 61 2.75 64 2.75 63 2.77 53 2.77 60 2.78 49 2.79 41 2.80
45 2.81 43 2.82
63 0.165 0.914 0.236- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.78 45 2.80 46 2.81
47 2.81
64 0.665 0.664 0.236- 62 2.75 55 2.76 58 2.76 61 2.77 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.508 0.367 0.321- 69 0.98 66 1.58 49 2.70
66 0.420 0.529 0.315- 69 0.99 65 1.58 67 2.37 49 2.71 62 2.73
67 0.252 0.457 0.321- 70 0.99 68 1.56 66 2.37 51 2.73
68 0.094 0.564 0.320- 70 0.99 67 1.56 51 2.77
69 0.413 0.446 0.323- 65 0.98 66 0.99
70 0.160 0.463 0.318- 68 0.99 67 0.99
71 0.563 0.447 0.401-
72 0.304 0.575 0.412-
73 0.436 0.446 0.412-
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)
0.663953620 0.665148410 0.999916930
0.414194140 0.914908630 0.999805450
0.414192960 0.665220180 0.999969770
0.164105080 0.915128090 0.999713750
0.914240820 0.414933600 0.000116810
0.914066970 0.165149720 0.999887940
0.664246530 0.414971200 0.999794080
0.164084630 0.165257620 0.000132830
0.913972340 0.915244190 0.999785730
0.913957200 0.665071130 0.999989470
0.664131060 0.915025790 0.999791830
0.164108700 0.665177700 0.999972330
0.664353200 0.164923480 0.999865210
0.414203420 0.414969390 0.999929720
0.414096290 0.164914050 0.000069880
0.164041760 0.414952330 0.000042010
0.747633970 0.747962860 0.078896350
0.747734610 0.498191050 0.078899480
0.497726440 0.748136100 0.079092230
0.998138270 0.497837880 0.079379410
0.497513390 0.998121760 0.078901540
0.247490940 0.248715310 0.079553380
0.247819540 0.998341710 0.078796530
0.998421800 0.248766830 0.079372680
0.497766030 0.498091450 0.078769750
0.247727870 0.748263590 0.078814470
0.247563510 0.497991350 0.078985960
0.997671780 0.747836770 0.078759870
0.747848350 0.248253560 0.078936170
0.747465550 0.998414110 0.078877320
0.497051050 0.248325810 0.078917230
0.997596450 0.998719830 0.078717340
0.330156630 0.331559220 0.157141040
0.081385680 0.581164820 0.156927810
0.082328500 0.332100410 0.158239530
0.830967050 0.580985440 0.156725480
0.581173430 0.081422130 0.156656410
0.581426240 0.831153300 0.156625660
0.331291170 0.080673930 0.156806840
0.831200920 0.831679360 0.156330250
0.581536770 0.580557690 0.156766050
0.581992510 0.330342470 0.156196320
0.331477220 0.581854460 0.156210670
0.832028850 0.330750520 0.156605920
0.330862300 0.831469090 0.156572280
0.081206150 0.081699710 0.156632720
0.080326860 0.832440940 0.156035310
0.831368690 0.081405510 0.156718000
0.416033500 0.413515390 0.233538610
0.415715580 0.162106720 0.235790760
0.162422890 0.415865970 0.238096470
0.665714780 0.163089320 0.236172270
0.164163790 0.667503260 0.234554630
0.914568750 0.914601400 0.235872060
0.912368950 0.666180990 0.235293400
0.664806770 0.913912050 0.235846130
0.165187840 0.162649000 0.236157780
0.913290880 0.414128340 0.236100480
0.914949900 0.163820380 0.235974330
0.665838350 0.413878190 0.235905120
0.415066040 0.913531540 0.235917310
0.415658780 0.664835890 0.236169270
0.165048600 0.914236550 0.235771160
0.664522840 0.664048410 0.235988960
0.508192010 0.366688390 0.321451980
0.419602060 0.529457330 0.315221610
0.252450280 0.456826150 0.321129910
0.093547750 0.564203940 0.319734740
0.413328670 0.445775710 0.322601090
0.160066460 0.463323140 0.317840280
0.563257460 0.446838110 0.401340960
0.304165700 0.574884400 0.411801040
0.436348290 0.446194340 0.411867270
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)
0.66395362 0.66514841 0.99991693
0.41419414 0.91490863 0.99980545
0.41419296 0.66522018 0.99996977
0.16410508 0.91512809 0.99971375
0.91424082 0.41493360 0.00011681
0.91406697 0.16514972 0.99988794
0.66424653 0.41497120 0.99979408
0.16408463 0.16525762 0.00013283
0.91397234 0.91524419 0.99978573
0.91395720 0.66507113 0.99998947
0.66413106 0.91502579 0.99979183
0.16410870 0.66517770 0.99997233
0.66435320 0.16492348 0.99986521
0.41420342 0.41496939 0.99992972
0.41409629 0.16491405 0.00006988
0.16404176 0.41495233 0.00004201
0.74763397 0.74796286 0.07889635
0.74773461 0.49819105 0.07889948
0.49772644 0.74813610 0.07909223
0.99813827 0.49783788 0.07937941
0.49751339 0.99812176 0.07890154
0.24749094 0.24871531 0.07955338
0.24781954 0.99834171 0.07879653
0.99842180 0.24876683 0.07937268
0.49776603 0.49809145 0.07876975
0.24772787 0.74826359 0.07881447
0.24756351 0.49799135 0.07898596
0.99767178 0.74783677 0.07875987
0.74784835 0.24825356 0.07893617
0.74746555 0.99841411 0.07887732
0.49705105 0.24832581 0.07891723
0.99759645 0.99871983 0.07871734
0.33015663 0.33155922 0.15714104
0.08138568 0.58116482 0.15692781
0.08232850 0.33210041 0.15823953
0.83096705 0.58098544 0.15672548
0.58117343 0.08142213 0.15665641
0.58142624 0.83115330 0.15662566
0.33129117 0.08067393 0.15680684
0.83120092 0.83167936 0.15633025
0.58153677 0.58055769 0.15676605
0.58199251 0.33034247 0.15619632
0.33147722 0.58185446 0.15621067
0.83202885 0.33075052 0.15660592
0.33086230 0.83146909 0.15657228
0.08120615 0.08169971 0.15663272
0.08032686 0.83244094 0.15603531
0.83136869 0.08140551 0.15671800
0.41603350 0.41351539 0.23353861
0.41571558 0.16210672 0.23579076
0.16242289 0.41586597 0.23809647
0.66571478 0.16308932 0.23617227
0.16416379 0.66750326 0.23455463
0.91456875 0.91460140 0.23587206
0.91236895 0.66618099 0.23529340
0.66480677 0.91391205 0.23584613
0.16518784 0.16264900 0.23615778
0.91329088 0.41412834 0.23610048
0.91494990 0.16382038 0.23597433
0.66583835 0.41387819 0.23590512
0.41506604 0.91353154 0.23591731
0.41565878 0.66483589 0.23616927
0.16504860 0.91423655 0.23577116
0.66452284 0.66404841 0.23598896
0.50819201 0.36668839 0.32145198
0.41960206 0.52945733 0.31522161
0.25245028 0.45682615 0.32112991
0.09354775 0.56420394 0.31973474
0.41332867 0.44577571 0.32260109
0.16006646 0.46332314 0.31784028
0.56325746 0.44683811 0.40134096
0.30416570 0.57488440 0.41180104
0.43634829 0.44619434 0.41186727
position of ions in cartesian coordinates (Angst):
11.04840390 6.38644694 29.04999735
9.66387883 8.78452888 29.04675858
8.27973039 6.38713604 29.05153248
6.89238309 8.78663603 29.04409448
12.43625976 3.98400023 0.00339361
11.04966793 1.58569111 29.04915512
9.66480659 3.98436125 29.04642826
2.73528713 1.58672712 0.00385903
15.20672974 8.78775077 29.04618567
13.81974011 6.38570493 29.05210481
12.43555385 8.78565380 29.04636289
5.50683581 6.38672817 29.05160685
8.27986227 1.58351886 29.04849476
6.89259369 3.98434387 29.05036893
5.50523675 1.58342832 0.00203018
4.11898190 3.98418007 0.00122049
12.43523728 7.18159293 2.29212917
11.05175561 4.78339970 2.29222010
9.66549793 7.18325630 2.29781995
13.82599807 4.78000873 2.30616322
11.04891880 9.58350281 2.29227995
4.12264802 2.38804920 2.31121747
8.28180742 9.58561467 2.28922915
12.44842870 2.38854387 2.30596770
8.27982692 4.78244339 2.28845113
6.89449561 7.18448040 2.28975035
5.50530179 4.78148227 2.29473255
15.20668242 7.18038227 2.28816409
9.66750073 2.38361569 2.29328603
13.82173394 9.58630982 2.29157630
6.88733674 2.38430940 2.29273578
16.59660486 9.58924520 2.28692849
5.49839528 3.18347805 4.56532604
4.12397281 5.58007541 4.55913119
2.75374974 3.18867431 4.59723982
12.43351185 5.57835308 4.55325302
6.89477097 0.78177758 4.55124637
11.05367088 7.98034900 4.55035301
4.12020383 0.77459371 4.55561672
13.82581388 7.98539998 4.54177063
9.66573216 5.57424603 4.55443167
8.28372942 3.17179538 4.53787964
6.90053560 5.58669701 4.53829655
11.05811923 3.17571329 4.54977951
8.27744419 7.98338107 4.54880219
1.35322267 0.78444277 4.55055812
5.50517031 7.99271232 4.53320191
9.66856858 0.78161800 4.55303570
6.90482343 3.97038323 6.78485962
5.50762736 1.55647364 6.85029001
4.10609837 3.99295241 6.91727644
8.28479040 1.56590811 6.86137379
5.52033821 6.40905712 6.81437745
15.20977880 8.78157900 6.85265197
13.80828379 6.39636129 6.83584050
12.43687142 8.77496018 6.85189864
2.73305755 1.56168036 6.86095282
12.42126395 3.97626850 6.85928812
11.05208775 1.57292741 6.85562316
9.67639589 3.97386667 6.85361244
9.66591167 8.77130670 6.85396659
8.29385149 6.38344626 6.86128663
6.89790159 8.77807588 6.84972058
11.04861699 6.37588525 6.85604819
7.66699246 3.52077207 9.33895495
7.58710601 5.08360404 9.15794768
5.33128370 4.38623309 9.32959804
4.16479068 5.41722489 9.28906499
7.05366871 4.28013188 9.37233937
4.34304930 4.44861418 9.23402636
8.72180352 4.29033256 11.65992241
6.55909734 5.51977372 11.96381295
7.31120558 4.28415138 11.96573709
--------------------------------------------------------------------------------------------------------
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 4698 (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) : 0.4218099E+04 (-0.2538164E+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 -0.000148 electrons x Angstroem
Tr[quadrupol] -14407.858864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010555 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64167044
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400989.74344695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38636038
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00192933
eigenvalues EBANDS = 2463.07978612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4218.09896241 eV
energy without entropy = 4218.10089175 energy(sigma->0) = 4218.09960552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4323342E+04 (-0.3927787E+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 -0.000148 electrons x Angstroem
Tr[quadrupol] -14407.858864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010555 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64167044
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400989.74344695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38636038
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00449962
eigenvalues EBANDS = -1860.25951805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.24291204 eV
energy without entropy = -105.23841243 energy(sigma->0) = -105.24141217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3220057E+03 (-0.3007850E+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 -0.000148 electrons x Angstroem
Tr[quadrupol] -14407.858864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010555 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64167044
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400989.74344695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38636038
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01132578
eigenvalues EBANDS = -2182.28107341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.24864201 eV
energy without entropy = -427.25996779 energy(sigma->0) = -427.25241727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10816
total energy-change (2. order) :-0.8503937E+01 (-0.8406552E+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 -0.000148 electrons x Angstroem
Tr[quadrupol] -14407.858864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010555 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64167044
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400989.74344695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38636038
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01245446
eigenvalues EBANDS = -2190.78613956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.75257947 eV
energy without entropy = -435.76503394 energy(sigma->0) = -435.75673096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11248
total energy-change (2. order) :-0.2788475E+00 (-0.2781772E+00)
number of electron 674.0000008 magnetization 69.8757481
augmentation part 188.3711432 magnetization 53.6240779
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14407.858864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99665E+01 rms(broyden)= 0.99661E+01
rms(prec ) = 0.10041E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64167044
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400989.74344695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38636038
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01262993
eigenvalues EBANDS = -2191.06516254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.03142699 eV
energy without entropy = -436.04405692 energy(sigma->0) = -436.03563696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9707
total energy-change (2. order) : 0.4754061E+02 (-0.1103694E+02)
number of electron 674.0000009 magnetization 67.0353543
augmentation part 199.3917697 magnetization 50.5391042
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.765330 electrons x Angstroem
Tr[quadrupol] -14395.247681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017136 eV
added-field ion interaction 36.356102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71687E+01 rms(broyden)= 0.71681E+01
rms(prec ) = 0.76478E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9229
0.9229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.99119149
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400139.26937613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92722792
PAW double counting = 52087.37668266 -50379.18579635
entropy T*S EENTRO = 0.01920205
eigenvalues EBANDS = -2945.23455083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.49082115 eV
energy without entropy = -388.51002320 energy(sigma->0) = -388.49722183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11242
total energy-change (2. order) :-0.3830369E+03 (-0.4072015E+02)
number of electron 674.0000008 magnetization 65.4354403
augmentation part 182.2428215 magnetization 47.6993102
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.213648 electrons x Angstroem
Tr[quadrupol] -14407.879270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.129527 eV
added-field ion interaction -239.554477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14475E+02 rms(broyden)= 0.14475E+02
rms(prec ) = 0.19343E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6222
1.0868 0.1575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1112.96822139
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -401003.30135421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.23570530
PAW double counting = 56134.14760126 -54459.97859079
entropy T*S EENTRO = -0.00097626
eigenvalues EBANDS = -2145.48290927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -771.52770454 eV
energy without entropy = -771.52672828 energy(sigma->0) = -771.52737912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10080
total energy-change (2. order) : 0.2736050E+03 (-0.1127196E+02)
number of electron 674.0000008 magnetization 62.6910843
augmentation part 196.2462960 magnetization 50.1273499
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 2.527246 electrons x Angstroem
Tr[quadrupol] -14411.005741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.186852 eV
added-field ion interaction 97.432787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91019E+01 rms(broyden)= 0.91016E+01
rms(prec ) = 0.10348E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6365
1.4148 0.3338 0.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1450.89816065
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400712.10909745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.41802903
PAW double counting = 58111.20575234 -56461.69484316
entropy T*S EENTRO = -0.00056010
eigenvalues EBANDS = -2476.52472052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.92268116 eV
energy without entropy = -497.92212106 energy(sigma->0) = -497.92249446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10201
total energy-change (2. order) : 0.8716569E+02 (-0.6757496E+01)
number of electron 674.0000009 magnetization 60.3653661
augmentation part 200.9760800 magnetization 48.2003090
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.135909 electrons x Angstroem
Tr[quadrupol] -14388.748655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000540 eV
added-field ion interaction -6.050699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54471E+01 rms(broyden)= 0.54470E+01
rms(prec ) = 0.70881E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7070
1.7026 0.6112 0.3915 0.1228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.60098582
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400091.49990428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.70412988
PAW double counting = 60788.55796454 -59167.78300167
entropy T*S EENTRO = -0.00004083
eigenvalues EBANDS = -2882.22172502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.75699352 eV
energy without entropy = -410.75695269 energy(sigma->0) = -410.75697991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10306
total energy-change (2. order) : 0.1283169E+02 (-0.4165848E+01)
number of electron 674.0000009 magnetization 58.6917815
augmentation part 200.0180102 magnetization 43.9345860
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -2.287478 electrons x Angstroem
Tr[quadrupol] -14412.037049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.153079 eV
added-field ion interaction -88.189014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44710E+01 rms(broyden)= 0.44704E+01
rms(prec ) = 0.63981E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6913
1.8556 0.6617 0.4061 0.4061 0.1269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1265.31013230
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400692.04985491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.23214743
PAW double counting = 61258.71073921 -59630.89452060
entropy T*S EENTRO = -0.02464777
eigenvalues EBANDS = -2194.09389668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.92530297 eV
energy without entropy = -397.90065521 energy(sigma->0) = -397.91708705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10317
total energy-change (2. order) : 0.5849531E+01 (-0.2484025E+01)
number of electron 674.0000009 magnetization 56.9167819
augmentation part 199.3535253 magnetization 41.1296100
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.577777 electrons x Angstroem
Tr[quadrupol] -14425.500272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009766 eV
added-field ion interaction -23.998874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46855E+01 rms(broyden)= 0.46853E+01
rms(prec ) = 0.59701E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6775
2.1577 0.7408 0.4199 0.4199 0.1295 0.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.64358515
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400936.07623823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93505455
PAW double counting = 61719.34829794 -60092.86487763
entropy T*S EENTRO = -0.00778191
eigenvalues EBANDS = -2009.93841039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.07577247 eV
energy without entropy = -392.06799056 energy(sigma->0) = -392.07317850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9975
total energy-change (2. order) : 0.1573321E+02 (-0.7903093E+00)
number of electron 674.0000009 magnetization 55.9403927
augmentation part 200.4161262 magnetization 39.9277943
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.118596 electrons x Angstroem
Tr[quadrupol] -14417.479680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000411 eV
added-field ion interaction 5.279908 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29699E+01 rms(broyden)= 0.29691E+01
rms(prec ) = 0.37698E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6382
2.0758 0.6318 0.6318 0.3742 0.3742 0.1283 0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.93172180
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400744.12441564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07959350
PAW double counting = 62479.85375847 -60862.73584261
entropy T*S EENTRO = 0.00946571
eigenvalues EBANDS = -2205.24144661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.34256734 eV
energy without entropy = -376.35203304 energy(sigma->0) = -376.34572257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10161
total energy-change (2. order) : 0.5393698E+00 (-0.3179794E+00)
number of electron 674.0000009 magnetization 55.3167496
augmentation part 200.8337252 magnetization 39.2699724
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.299939 electrons x Angstroem
Tr[quadrupol] -14412.697871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002632 eV
added-field ion interaction 9.773732 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24534E+01 rms(broyden)= 0.24534E+01
rms(prec ) = 0.31873E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5977
2.0934 0.5700 0.4738 0.4738 0.4132 0.4132 0.1286 0.2161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.42332555
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400634.88834710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.67714564
PAW double counting = 62264.33401612 -60645.78341056
entropy T*S EENTRO = -0.00061951
eigenvalues EBANDS = -2318.44990571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.80319752 eV
energy without entropy = -375.80257801 energy(sigma->0) = -375.80299102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10122
total energy-change (2. order) : 0.1379052E+01 (-0.1309709E+00)
number of electron 674.0000009 magnetization 53.9632677
augmentation part 200.9125064 magnetization 38.2214613
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.312829 electrons x Angstroem
Tr[quadrupol] -14409.703506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002863 eV
added-field ion interaction 8.327017 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16569E+01 rms(broyden)= 0.16569E+01
rms(prec ) = 0.20152E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6176
2.1377 0.7159 0.7159 0.6263 0.4038 0.4038 0.1285 0.2309 0.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.97637950
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400578.02192810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.07176537
PAW double counting = 62278.45191464 -60660.07201788
entropy T*S EENTRO = -0.01325548
eigenvalues EBANDS = -2370.70160156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.42414545 eV
energy without entropy = -374.41088997 energy(sigma->0) = -374.41972696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10451
total energy-change (2. order) :-0.2423931E+01 (-0.1211536E+00)
number of electron 674.0000009 magnetization 52.1754572
augmentation part 201.0308956 magnetization 36.3076399
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.368737 electrons x Angstroem
Tr[quadrupol] -14404.683757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003978 eV
added-field ion interaction 8.715042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11983E+01 rms(broyden)= 0.11982E+01
rms(prec ) = 0.12964E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6222
2.1097 0.8654 0.8654 0.5470 0.5470 0.3650 0.3650 0.1285 0.2312 0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.36328981
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400478.95420910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.16035740
PAW double counting = 62363.26041827 -60745.78166698
entropy T*S EENTRO = -0.00711295
eigenvalues EBANDS = -2468.77375064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.84807614 eV
energy without entropy = -376.84096319 energy(sigma->0) = -376.84570516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10494
total energy-change (2. order) :-0.5182366E+01 (-0.1105166E+00)
number of electron 674.0000009 magnetization 49.4780165
augmentation part 201.0061672 magnetization 34.0900404
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.452535 electrons x Angstroem
Tr[quadrupol] -14403.146012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005991 eV
added-field ion interaction 25.547700 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13438E+01 rms(broyden)= 0.13438E+01
rms(prec ) = 0.16130E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6460
1.9352 1.0900 1.0900 0.6779 0.6779 0.3626 0.3626 0.3569 0.1285 0.2383
0.1861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.19393445
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400447.39697338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.20884625
PAW double counting = 62305.23160442 -60686.39455986
entropy T*S EENTRO = -0.01346904
eigenvalues EBANDS = -2520.74442334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.03044245 eV
energy without entropy = -382.01697341 energy(sigma->0) = -382.02595277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11186
total energy-change (2. order) :-0.4914266E+01 (-0.1770029E+00)
number of electron 674.0000009 magnetization 47.0974188
augmentation part 200.6352542 magnetization 32.1523762
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.536851 electrons x Angstroem
Tr[quadrupol] -14403.834767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008432 eV
added-field ion interaction 35.113035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99094E+00 rms(broyden)= 0.99091E+00
rms(prec ) = 0.11143E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6652
1.7720 1.7720 0.9675 0.6967 0.6967 0.5713 0.3626 0.3626 0.1285 0.2460
0.2232 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.75682889
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400472.32737071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.26124427
PAW double counting = 62161.93463290 -60539.96458563
entropy T*S EENTRO = -0.00413863
eigenvalues EBANDS = -2510.48591769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.94470854 eV
energy without entropy = -386.94056991 energy(sigma->0) = -386.94332900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10666
total energy-change (2. order) :-0.3772449E+01 (-0.9420236E-01)
number of electron 674.0000009 magnetization 44.7575686
augmentation part 200.4810613 magnetization 30.2462835
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.630085 electrons x Angstroem
Tr[quadrupol] -14404.065960
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011615 eV
added-field ion interaction 44.970955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68632E+00 rms(broyden)= 0.68630E+00
rms(prec ) = 0.73640E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6716
1.9455 1.9455 0.8826 0.6736 0.6736 0.6970 0.3747 0.3747 0.3814 0.1285
0.2357 0.2357 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.61156607
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400477.42841106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.62981642
PAW double counting = 62141.62185551 -60518.73274229
entropy T*S EENTRO = -0.00881275
eigenvalues EBANDS = -2517.29502781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.71715787 eV
energy without entropy = -390.70834512 energy(sigma->0) = -390.71422029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10623
total energy-change (2. order) :-0.3402184E+01 (-0.5792704E-01)
number of electron 674.0000009 magnetization 41.3836778
augmentation part 200.4770908 magnetization 27.5545975
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.691865 electrons x Angstroem
Tr[quadrupol] -14403.267424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014004 eV
added-field ion interaction 47.316074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67059E+00 rms(broyden)= 0.67058E+00
rms(prec ) = 0.75842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7129
2.1308 2.1308 0.9046 0.9046 0.7106 0.7106 0.6482 0.3746 0.3746 0.1285
0.3153 0.2397 0.2249 0.1831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.95429564
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400462.21913958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.20852797
PAW double counting = 62179.16692684 -60556.64425045
entropy T*S EENTRO = -0.01303010
eigenvalues EBANDS = -2535.45726985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.11934146 eV
energy without entropy = -394.10631137 energy(sigma->0) = -394.11499810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11578
total energy-change (2. order) :-0.3752225E+01 (-0.1117559E+00)
number of electron 674.0000009 magnetization 37.9293024
augmentation part 200.4855785 magnetization 25.2720082
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.698796 electrons x Angstroem
Tr[quadrupol] -14402.822847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014286 eV
added-field ion interaction 47.790100 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74914E+00 rms(broyden)= 0.74913E+00
rms(prec ) = 0.89233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7340
2.2974 2.2974 1.0807 1.0807 0.7025 0.7025 0.6117 0.3692 0.3692 0.4209
0.1285 0.3069 0.2352 0.2245 0.1827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.42803994
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400451.64272042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.70477430
PAW double counting = 62184.81495250 -60562.61868058
entropy T*S EENTRO = -0.01568158
eigenvalues EBANDS = -2547.42684917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.87156696 eV
energy without entropy = -397.85588538 energy(sigma->0) = -397.86633976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11929
total energy-change (2. order) :-0.2973273E+01 (-0.1144622E+00)
number of electron 674.0000009 magnetization 34.9206941
augmentation part 200.4195670 magnetization 23.6009903
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.678466 electrons x Angstroem
Tr[quadrupol] -14403.087925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013467 eV
added-field ion interaction 42.351191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72893E+00 rms(broyden)= 0.72892E+00
rms(prec ) = 0.86351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7551
2.4924 2.4924 1.2300 1.2300 0.6798 0.6798 0.6008 0.6008 0.3698 0.3698
0.1285 0.3300 0.1829 0.2364 0.2364 0.2211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.98995019
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400460.79431240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.69230311
PAW double counting = 62150.44409781 -60528.17237678
entropy T*S EENTRO = -0.01721548
eigenvalues EBANDS = -2533.87188423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.84483974 eV
energy without entropy = -400.82762426 energy(sigma->0) = -400.83910125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11648
total energy-change (2. order) :-0.2532780E+01 (-0.7991798E-01)
number of electron 674.0000009 magnetization 29.2216451
augmentation part 200.3140785 magnetization 19.0426977
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.600952 electrons x Angstroem
Tr[quadrupol] -14403.922130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010565 eV
added-field ion interaction 35.719567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64732E+00 rms(broyden)= 0.64731E+00
rms(prec ) = 0.76496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8279
3.7374 2.4187 1.3838 1.3838 0.6821 0.6821 0.6756 0.6756 0.3712 0.3712
0.4234 0.1285 0.2963 0.2388 0.2244 0.1829 0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.36122713
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400480.20177118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.80108016
PAW double counting = 62084.30040295 -60461.64560300
entropy T*S EENTRO = -0.01759946
eigenvalues EBANDS = -2508.85995434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.37761968 eV
energy without entropy = -403.36002023 energy(sigma->0) = -403.37175320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12922
total energy-change (2. order) :-0.4125948E+01 (-0.1989009E+00)
number of electron 674.0000009 magnetization 26.2104530
augmentation part 200.0920554 magnetization 18.3969991
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.376968 electrons x Angstroem
Tr[quadrupol] -14405.922349
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004157 eV
added-field ion interaction 17.907420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62321E+00 rms(broyden)= 0.62319E+00
rms(prec ) = 0.73876E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8453
4.3363 2.5065 1.4242 1.4242 0.6875 0.6875 0.6685 0.6685 0.5280 0.3715
0.3715 0.1285 0.2903 0.2903 0.2296 0.2296 0.1828 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.55548823
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400525.58926879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.67190784
PAW double counting = 61945.81228857 -60322.38080301
entropy T*S EENTRO = -0.02321603
eigenvalues EBANDS = -2447.43456250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.50356764 eV
energy without entropy = -407.48035162 energy(sigma->0) = -407.49582897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11672
total energy-change (2. order) :-0.1982205E+01 (-0.5390547E-01)
number of electron 674.0000009 magnetization 25.0595425
augmentation part 199.9950844 magnetization 18.6637118
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.203028 electrons x Angstroem
Tr[quadrupol] -14407.374056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001206 eV
added-field ion interaction 8.433089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62632E+00 rms(broyden)= 0.62632E+00
rms(prec ) = 0.75108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8012
4.3316 2.5033 1.4233 1.4233 0.6874 0.6874 0.6693 0.6693 0.5279 0.3715
0.3715 0.1285 0.2909 0.2909 0.2311 0.2283 0.1828 0.1898 0.0144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.08410845
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400553.56567410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.09181046
PAW double counting = 61866.12656883 -60242.33745155
entropy T*S EENTRO = -0.02268722
eigenvalues EBANDS = -2410.74704602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.48577311 eV
energy without entropy = -409.46308588 energy(sigma->0) = -409.47821070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10671
total energy-change (2. order) :-0.4796018E+00 (-0.9112945E-02)
number of electron 674.0000009 magnetization 24.3238028
augmentation part 199.9723254 magnetization 18.4571547
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.164582 electrons x Angstroem
Tr[quadrupol] -14408.474565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000792 eV
added-field ion interaction 13.219854 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58666E+00 rms(broyden)= 0.58666E+00
rms(prec ) = 0.69324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7865
4.3139 2.4880 1.4182 1.4182 0.6878 0.6878 0.6762 0.6762 0.3491 0.5467
0.3715 0.3715 0.1285 0.2980 0.2980 0.2297 0.2297 0.1827 0.1908 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.87128668
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400565.44916993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.68288070
PAW double counting = 61836.96087061 -60213.08396122
entropy T*S EENTRO = -0.02352046
eigenvalues EBANDS = -2403.80835934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.96537491 eV
energy without entropy = -409.94185444 energy(sigma->0) = -409.95753475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10659
total energy-change (2. order) :-0.4111506E+00 (-0.3579194E-02)
number of electron 674.0000009 magnetization 23.8159426
augmentation part 199.9615955 magnetization 18.3199006
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.151587 electrons x Angstroem
Tr[quadrupol] -14409.080585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000672 eV
added-field ion interaction 15.341944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57449E+00 rms(broyden)= 0.57449E+00
rms(prec ) = 0.66862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7849
4.2994 2.4708 1.4111 1.4111 0.8470 0.6893 0.6893 0.6793 0.6793 0.5671
0.3716 0.3716 0.1285 0.2932 0.2932 0.2264 0.2264 0.2285 0.2285 0.1828
0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.99349697
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400572.33509513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.30216066
PAW double counting = 61821.86573362 -60197.97364856
entropy T*S EENTRO = -0.02312594
eigenvalues EBANDS = -2399.09064513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.37652547 eV
energy without entropy = -410.35339953 energy(sigma->0) = -410.36881682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10645
total energy-change (2. order) :-0.2784837E+00 (-0.1529599E-02)
number of electron 674.0000009 magnetization 26.4966515
augmentation part 199.9546507 magnetization 21.2628958
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.140970 electrons x Angstroem
Tr[quadrupol] -14409.258482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000581 eV
added-field ion interaction 15.529278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57412E+00 rms(broyden)= 0.57412E+00
rms(prec ) = 0.66580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8978
4.4542 3.1188 2.3769 1.3775 1.3775 0.6976 0.6976 0.7801 0.7801 0.6403
0.6403 0.3712 0.3712 0.3834 0.1285 0.3003 0.2548 0.2363 0.2253 0.1829
0.1904 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.18092241
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400576.26059012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.04440723
PAW double counting = 61812.60918228 -60188.71624888
entropy T*S EENTRO = -0.02230207
eigenvalues EBANDS = -2395.37497810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.65500920 eV
energy without entropy = -410.63270713 energy(sigma->0) = -410.64757517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13144
total energy-change (2. order) : 0.6908870E+00 (-0.1240558E-01)
number of electron 674.0000009 magnetization 30.8467864
augmentation part 199.9746083 magnetization 24.0589161
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.239956 electrons x Angstroem
Tr[quadrupol] -14408.331662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001684 eV
added-field ion interaction 17.126317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47919E+00 rms(broyden)= 0.47918E+00
rms(prec ) = 0.51703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0033
5.4578 4.8272 2.3359 1.3538 1.3538 0.8719 0.8719 0.6933 0.6933 0.7153
0.7153 0.3712 0.3712 0.4252 0.1285 0.3354 0.3034 0.2492 0.2377 0.2249
0.1829 0.1902 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.77685844
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400564.30104419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.68669412
PAW double counting = 61855.80735164 -60231.99168517
entropy T*S EENTRO = -0.02641148
eigenvalues EBANDS = -2408.80048365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.96412224 eV
energy without entropy = -409.93771075 energy(sigma->0) = -409.95531841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15054
total energy-change (2. order) : 0.1199567E+00 (-0.2599129E-01)
number of electron 674.0000009 magnetization 33.6242230
augmentation part 200.0007594 magnetization 24.6184802
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.408119 electrons x Angstroem
Tr[quadrupol] -14406.925013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004873 eV
added-field ion interaction 21.822563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45827E+00 rms(broyden)= 0.45825E+00
rms(prec ) = 0.46823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0476
7.0889 4.8593 2.3834 1.3523 1.3523 0.8899 0.8899 0.6921 0.6921 0.7215
0.7215 0.4768 0.3712 0.3712 0.1285 0.3371 0.3096 0.2659 0.2404 0.2257
0.2325 0.1829 0.1900 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.46991543
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400549.47009593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.11737006
PAW double counting = 61900.28321051 -60276.58358629
entropy T*S EENTRO = -0.00910580
eigenvalues EBANDS = -2428.53647159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.84416556 eV
energy without entropy = -409.83505976 energy(sigma->0) = -409.84113030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12634
total energy-change (2. order) :-0.5104661E-02 (-0.6349734E-02)
number of electron 674.0000009 magnetization 26.6965504
augmentation part 199.9935412 magnetization 16.8870167
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.466527 electrons x Angstroem
Tr[quadrupol] -14405.712367
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006367 eV
added-field ion interaction 20.769891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52394E+00 rms(broyden)= 0.52393E+00
rms(prec ) = 0.53029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9207
5.8462 1.9969 1.9969 2.2560 1.3947 1.3947 0.6933 0.6933 0.7972 0.7972
0.7981 0.7981 0.5034 0.3712 0.3712 0.3607 0.1285 0.3032 0.2730 0.2416
0.2375 0.2251 0.1829 0.1900 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.41574906
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400535.77954023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.30670818
PAW double counting = 61920.16846557 -60296.44263975
entropy T*S EENTRO = -0.01037793
eigenvalues EBANDS = -2441.39223318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.84927022 eV
energy without entropy = -409.83889229 energy(sigma->0) = -409.84581091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15061
total energy-change (2. order) :-0.1790349E+01 (-0.3737302E-01)
number of electron 674.0000009 magnetization 17.4327172
augmentation part 199.9637377 magnetization 10.1261784
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.271279 electrons x Angstroem
Tr[quadrupol] -14409.082179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002153 eV
added-field ion interaction 22.599498 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51066E+00 rms(broyden)= 0.51065E+00
rms(prec ) = 0.52727E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0322
8.0556 2.5728 2.5728 2.2149 1.4582 1.4582 0.6929 0.6929 0.8251 0.8251
0.7890 0.7890 0.5565 0.3712 0.3712 0.3717 0.1285 0.3347 0.3001 0.2485
0.2371 0.2251 0.1829 0.1898 0.2050 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.24957014
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400577.26816263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.33912006
PAW double counting = 61856.37804551 -60232.67204547
entropy T*S EENTRO = -0.02616044
eigenvalues EBANDS = -2401.52458409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.63961888 eV
energy without entropy = -411.61345843 energy(sigma->0) = -411.63089873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16215
total energy-change (2. order) :-0.1472997E+01 (-0.8287409E-01)
number of electron 674.0000009 magnetization 6.1771918
augmentation part 199.8770988 magnetization 3.1733079
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.175949 electrons x Angstroem
Tr[quadrupol] -14412.805771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000906 eV
added-field ion interaction -8.358244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60259E+00 rms(broyden)= 0.60256E+00
rms(prec ) = 0.62535E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1417
10.7396 3.0055 3.0055 2.2442 1.4852 1.4852 0.9406 0.9406 0.6918 0.6918
0.6740 0.6740 0.5027 0.5027 0.3713 0.3713 0.3678 0.1285 0.2985 0.2752
0.2461 0.2373 0.2250 0.1670 0.1901 0.1830 0.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.29307589
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400639.77618825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.00339632
PAW double counting = 61747.82876149 -60123.99945644
entropy T*S EENTRO = -0.00476235
eigenvalues EBANDS = -2308.34204013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.11261541 eV
energy without entropy = -413.10785305 energy(sigma->0) = -413.11102796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16234
total energy-change (2. order) :-0.1638004E+01 (-0.6741648E-01)
number of electron 674.0000009 magnetization 3.1505735
augmentation part 199.7531575 magnetization 2.0926548
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.547036 electrons x Angstroem
Tr[quadrupol] -14418.114113
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008755 eV
added-field ion interaction -39.043530 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50774E+00 rms(broyden)= 0.50761E+00
rms(prec ) = 0.58779E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1652
12.3298 2.9256 2.9256 2.2347 1.5150 1.5150 0.8447 0.8447 0.6912 0.6912
0.6425 0.6425 0.6300 0.6300 0.3712 0.3712 0.3726 0.1285 0.3002 0.3002
0.2870 0.2459 0.2373 0.2250 0.1671 0.1904 0.1830 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.59994037
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400727.80155768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72405164
PAW double counting = 61615.19324991 -59990.93079747
entropy T*S EENTRO = 0.00730825
eigenvalues EBANDS = -2190.42741224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.75061916 eV
energy without entropy = -414.75792741 energy(sigma->0) = -414.75305524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13452
total energy-change (2. order) :-0.3816829E+00 (-0.9737649E-02)
number of electron 674.0000009 magnetization 4.4014720
augmentation part 199.6909688 magnetization 3.8612303
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.619039 electrons x Angstroem
Tr[quadrupol] -14418.760521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011211 eV
added-field ion interaction -53.417415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57812E+00 rms(broyden)= 0.57797E+00
rms(prec ) = 0.68590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1421
12.4583 2.9242 2.9242 2.2369 1.5314 1.5314 0.6900 0.6900 0.7918 0.7918
0.7565 0.6443 0.6443 0.5140 0.3707 0.3707 0.3842 0.3842 0.3748 0.1285
0.2952 0.2588 0.2425 0.2390 0.2249 0.1900 0.1829 0.1671 0.1800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.22359987
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400737.12125005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.43739607
PAW double counting = 61595.42461040 -59971.31294445
entropy T*S EENTRO = 0.00641567
eigenvalues EBANDS = -2166.67472767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13230210 eV
energy without entropy = -415.13871777 energy(sigma->0) = -415.13444066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11028
total energy-change (2. order) : 0.2119759E+00 (-0.3179653E-02)
number of electron 674.0000009 magnetization 2.6460854
augmentation part 199.8988736 magnetization 2.1542023
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.533606 electrons x Angstroem
Tr[quadrupol] -14417.448268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008330 eV
added-field ion interaction -49.229494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46499E+00 rms(broyden)= 0.46475E+00
rms(prec ) = 0.55265E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2375
15.2019 2.9422 2.9422 1.9611 1.6461 1.6461 1.0064 1.0064 0.8790 0.8790
0.6928 0.6928 0.6038 0.6038 0.5366 0.3712 0.3712 0.4388 0.3642 0.1285
0.3008 0.2787 0.2462 0.2373 0.2250 0.2046 0.1901 0.1829 0.1671 0.1786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.41440133
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400708.94773243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.53394049
PAW double counting = 61609.86775887 -59985.91496763
entropy T*S EENTRO = 0.00561679
eigenvalues EBANDS = -2198.76394167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.92032621 eV
energy without entropy = -414.92594299 energy(sigma->0) = -414.92219847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12783
total energy-change (2. order) :-0.5549348E+00 (-0.7151852E-02)
number of electron 674.0000009 magnetization 1.5621297
augmentation part 199.9287618 magnetization 1.4613418
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.700634 electrons x Angstroem
Tr[quadrupol] -14418.884088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014361 eV
added-field ion interaction -39.554088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30365E+00 rms(broyden)= 0.30364E+00
rms(prec ) = 0.32618E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2675
16.4728 3.0284 3.0284 1.7880 1.7880 1.6726 1.1843 1.1843 0.8585 0.8585
0.6928 0.6928 0.5974 0.5974 0.5294 0.5294 0.3713 0.3713 0.3697 0.1285
0.2984 0.2984 0.2561 0.2561 0.2548 0.2389 0.2248 0.1901 0.1829 0.1671
0.1808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.08377676
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400704.91819764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.73072255
PAW double counting = 61693.76005807 -60070.90015111
entropy T*S EENTRO = 0.00516240
eigenvalues EBANDS = -2211.12123005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.47526098 eV
energy without entropy = -415.48042337 energy(sigma->0) = -415.47698177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11767
total energy-change (2. order) :-0.5952846E+00 (-0.3634920E-02)
number of electron 674.0000009 magnetization 1.1278676
augmentation part 199.9721151 magnetization 1.2899773
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.712725 electrons x Angstroem
Tr[quadrupol] -14419.693546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014861 eV
added-field ion interaction -27.477645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31371E+00 rms(broyden)= 0.31370E+00
rms(prec ) = 0.35575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2932
17.7880 3.0328 3.0328 1.9709 1.9709 1.4781 1.3033 1.3033 0.8218 0.8218
0.6924 0.6924 0.6596 0.6078 0.6078 0.5633 0.3712 0.3712 0.3697 0.1285
0.3177 0.3177 0.2811 0.2582 0.2494 0.2373 0.2250 0.1671 0.1829 0.1907
0.1894 0.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.15971959
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400697.90419799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.02058990
PAW double counting = 61730.90392096 -60108.53812306
entropy T*S EENTRO = 0.00585068
eigenvalues EBANDS = -2229.60290369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07054556 eV
energy without entropy = -416.07639625 energy(sigma->0) = -416.07249579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11346
total energy-change (2. order) :-0.3074605E+00 (-0.2674261E-02)
number of electron 674.0000009 magnetization -0.8281332
augmentation part 200.0321851 magnetization -0.5445665
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.634253 electrons x Angstroem
Tr[quadrupol] -14418.709057
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011769 eV
added-field ion interaction -39.591328 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31402E+00 rms(broyden)= 0.31401E+00
rms(prec ) = 0.40437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3745
21.0107 2.7185 2.7185 2.2331 2.2331 1.3912 1.3912 1.4021 0.9193 0.9193
0.6923 0.6923 0.7231 0.7231 0.5377 0.5036 0.5036 0.3712 0.3712 0.4054
0.1285 0.3325 0.3123 0.2851 0.2490 0.2379 0.2379 0.2247 0.1901 0.1829
0.1802 0.1672 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.04912912
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400680.38312876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.61044316
PAW double counting = 61749.66628345 -60127.59213693
entropy T*S EENTRO = 0.00536147
eigenvalues EBANDS = -2234.61855563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37800606 eV
energy without entropy = -416.38336753 energy(sigma->0) = -416.37979322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11144
total energy-change (2. order) : 0.9328274E-01 (-0.2446297E-02)
number of electron 674.0000009 magnetization -0.9296742
augmentation part 200.0605275 magnetization -0.3505098
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.687399 electrons x Angstroem
Tr[quadrupol] -14419.597846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013824 eV
added-field ion interaction -28.552210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29376E+00 rms(broyden)= 0.29376E+00
rms(prec ) = 0.36664E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3819
21.8288 2.7221 2.7221 2.3513 2.3513 1.4788 1.3868 1.3868 0.9340 0.9340
0.6928 0.6928 0.7844 0.7844 0.5999 0.4792 0.4792 0.3712 0.3712 0.4307
0.3727 0.1285 0.2923 0.2765 0.2765 0.2602 0.2449 0.2392 0.2249 0.1901
0.1829 0.1807 0.1668 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.08619136
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400672.64254655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.52742819
PAW double counting = 61745.93322833 -60124.07215992
entropy T*S EENTRO = 0.00913282
eigenvalues EBANDS = -2253.01059560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28472332 eV
energy without entropy = -416.29385614 energy(sigma->0) = -416.28776759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10616
total energy-change (2. order) :-0.1346040E+00 (-0.1175761E-02)
number of electron 674.0000009 magnetization -0.1177369
augmentation part 200.0853657 magnetization 0.4658288
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.665633 electrons x Angstroem
Tr[quadrupol] -14418.472226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012962 eV
added-field ion interaction -39.564089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22661E+00 rms(broyden)= 0.22661E+00
rms(prec ) = 0.27261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3589
21.6404 2.8063 2.8063 2.3520 2.3520 1.6072 1.3664 1.3664 0.9469 0.9469
0.8193 0.8193 0.6931 0.6931 0.6013 0.4930 0.4930 0.4994 0.3713 0.3713
0.3705 0.1285 0.3025 0.3025 0.3004 0.2852 0.2473 0.2246 0.2340 0.2340
0.1901 0.1829 0.1803 0.1672 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.07517460
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400655.50746863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.23328362
PAW double counting = 61754.31343473 -60132.60495092
entropy T*S EENTRO = 0.00792171
eigenvalues EBANDS = -2258.82132046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41932729 eV
energy without entropy = -416.42724901 energy(sigma->0) = -416.42196786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10574
total energy-change (2. order) :-0.2384630E+00 (-0.7629042E-03)
number of electron 674.0000009 magnetization 0.4451937
augmentation part 200.0975310 magnetization 0.8637645
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.616506 electrons x Angstroem
Tr[quadrupol] -14417.323956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011119 eV
added-field ion interaction -42.162327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16586E+00 rms(broyden)= 0.16586E+00
rms(prec ) = 0.19653E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3443
21.6747 2.8383 2.8383 2.3950 2.3950 1.6834 1.2697 1.2697 1.0024 1.0024
0.9096 0.9096 0.6929 0.6929 0.5598 0.5598 0.5087 0.5087 0.3712 0.3712
0.3981 0.3981 0.3486 0.1285 0.3133 0.2837 0.2503 0.2248 0.2376 0.2376
0.2347 0.1901 0.1829 0.1805 0.1668 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.47877920
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400636.38570010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90453062
PAW double counting = 61762.36911347 -60140.69652783
entropy T*S EENTRO = 0.00558991
eigenvalues EBANDS = -2275.21817365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65779033 eV
energy without entropy = -416.66338024 energy(sigma->0) = -416.65965363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10684
total energy-change (2. order) :-0.1464549E+00 (-0.5921642E-03)
number of electron 674.0000009 magnetization 0.6506656
augmentation part 200.1067988 magnetization 0.9241061
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.575294 electrons x Angstroem
Tr[quadrupol] -14416.487320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009682 eV
added-field ion interaction -41.060370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13371E+00 rms(broyden)= 0.13371E+00
rms(prec ) = 0.15454E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3314
21.8131 2.8432 2.8432 2.4544 2.4544 1.6711 1.2694 1.2694 1.1377 1.1377
0.8854 0.8854 0.6925 0.6925 0.5907 0.5907 0.5371 0.5371 0.3712 0.3712
0.4230 0.4230 0.3414 0.1285 0.3142 0.2846 0.2683 0.2457 0.2411 0.2411
0.2248 0.1829 0.1901 0.1914 0.1803 0.1670 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.58217349
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400618.45692100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68804024
PAW double counting = 61763.57663595 -60141.88616822
entropy T*S EENTRO = 0.00347721
eigenvalues EBANDS = -2294.19608099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80424526 eV
energy without entropy = -416.80772246 energy(sigma->0) = -416.80540433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10706
total energy-change (2. order) :-0.9466339E-01 (-0.4706341E-03)
number of electron 674.0000009 magnetization 0.8402350
augmentation part 200.1188664 magnetization 1.0129223
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.551060 electrons x Angstroem
Tr[quadrupol] -14416.473011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008884 eV
added-field ion interaction -26.177456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10564E+00 rms(broyden)= 0.10564E+00
rms(prec ) = 0.11848E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3291
21.8381 2.8637 2.8637 2.4959 2.4959 1.8564 1.3686 1.3686 1.1986 1.1986
0.8863 0.8863 0.6925 0.6925 0.6853 0.6853 0.5334 0.5334 0.5123 0.3712
0.3712 0.4188 0.3846 0.1285 0.3092 0.3092 0.2898 0.2669 0.2474 0.2247
0.2345 0.2345 0.1901 0.1829 0.1804 0.1669 0.1665 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.46588515
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400601.44545297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52388925
PAW double counting = 61761.01823377 -60139.30329523
entropy T*S EENTRO = 0.00290585
eigenvalues EBANDS = -2326.04567253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89890865 eV
energy without entropy = -416.90181450 energy(sigma->0) = -416.89987726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11445
total energy-change (2. order) :-0.1393964E+00 (-0.7510179E-03)
number of electron 674.0000009 magnetization 1.5977418
augmentation part 200.1401555 magnetization 1.6613102
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.486795 electrons x Angstroem
Tr[quadrupol] -14415.290843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006933 eV
added-field ion interaction -27.481884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86800E-01 rms(broyden)= 0.86797E-01
rms(prec ) = 0.99017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3282
21.5653 2.8819 2.8819 2.6261 2.6261 2.4410 1.3891 1.3891 1.2295 1.2295
0.9192 0.9192 0.6927 0.6927 0.7303 0.7303 0.5610 0.5236 0.5236 0.4991
0.3712 0.3712 0.3757 0.1285 0.3249 0.3249 0.3118 0.2887 0.2500 0.2500
0.2247 0.2354 0.2354 0.1901 0.1829 0.1805 0.1669 0.1667 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.16340918
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400576.90841571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28585282
PAW double counting = 61758.66097055 -60136.93485860
entropy T*S EENTRO = 0.00185012
eigenvalues EBANDS = -2349.19171142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03830501 eV
energy without entropy = -417.04015513 energy(sigma->0) = -417.03892171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12798
total energy-change (2. order) :-0.1436390E+00 (-0.1847123E-02)
number of electron 674.0000009 magnetization 1.7091215
augmentation part 200.1726360 magnetization 1.5113252
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.357469 electrons x Angstroem
Tr[quadrupol] -14413.331667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003738 eV
added-field ion interaction -19.114276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64861E-01 rms(broyden)= 0.64855E-01
rms(prec ) = 0.73324E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3341
21.4599 3.4459 2.8801 2.8801 2.5694 2.5694 1.2954 1.2954 1.3544 1.3544
0.9211 0.9211 0.6927 0.6927 0.7975 0.7975 0.6184 0.6184 0.5341 0.5341
0.3712 0.3712 0.3914 0.3914 0.1285 0.3230 0.3230 0.3012 0.2814 0.2491
0.2491 0.2247 0.2351 0.2351 0.1901 0.1829 0.1805 0.1670 0.1665 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.53421073
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400529.31505923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98507804
PAW double counting = 61764.16967713 -60142.44759529
entropy T*S EENTRO = 0.00176023
eigenvalues EBANDS = -2404.99461370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18194403 eV
energy without entropy = -417.18370426 energy(sigma->0) = -417.18253077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11904
total energy-change (2. order) :-0.7664691E-01 (-0.9410718E-03)
number of electron 674.0000009 magnetization 1.3115281
augmentation part 200.1914646 magnetization 1.0255020
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.266243 electrons x Angstroem
Tr[quadrupol] -14412.315042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002074 eV
added-field ion interaction -7.086967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64928E-01 rms(broyden)= 0.64924E-01
rms(prec ) = 0.71660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3444
21.5771 4.6457 2.8877 2.8877 2.3076 2.3076 1.5355 1.5355 1.2807 1.2807
0.9081 0.9081 0.8725 0.8725 0.6927 0.6927 0.6674 0.6674 0.5250 0.5250
0.4727 0.3712 0.3712 0.3658 0.3658 0.1285 0.3253 0.3253 0.2859 0.2859
0.2479 0.2479 0.2247 0.2350 0.2350 0.1901 0.1829 0.1805 0.1670 0.1665
0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.56318495
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400497.22831908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81522501
PAW double counting = 61775.46148245 -60153.80511064
entropy T*S EENTRO = 0.00198902
eigenvalues EBANDS = -2448.95164069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25859094 eV
energy without entropy = -417.26057996 energy(sigma->0) = -417.25925394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11261
total energy-change (2. order) :-0.5521644E-01 (-0.5613598E-03)
number of electron 674.0000009 magnetization 0.6322832
augmentation part 200.2039302 magnetization 0.4027405
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.230345 electrons x Angstroem
Tr[quadrupol] -14411.571042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001552 eV
added-field ion interaction -4.756903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50451E-01 rms(broyden)= 0.50449E-01
rms(prec ) = 0.52753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3816
22.0311 6.0465 2.9054 2.9054 2.2088 2.0769 2.0769 1.3387 1.3387 1.3255
1.3255 0.8879 0.8879 0.6927 0.6927 0.7642 0.7642 0.7017 0.6034 0.5257
0.5257 0.3712 0.3712 0.3902 0.3902 0.1285 0.3240 0.3240 0.3098 0.2887
0.2597 0.2490 0.2247 0.2438 0.2353 0.2353 0.1901 0.1829 0.1805 0.1670
0.1665 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.89376975
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400478.69899778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70642375
PAW double counting = 61786.73082302 -60165.17850439
entropy T*S EENTRO = 0.00137832
eigenvalues EBANDS = -2469.65329810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31380738 eV
energy without entropy = -417.31518569 energy(sigma->0) = -417.31426682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11861
total energy-change (2. order) :-0.1065261E+00 (-0.9222093E-03)
number of electron 674.0000009 magnetization 0.5135738
augmentation part 200.2200134 magnetization 0.4273683
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.208235 electrons x Angstroem
Tr[quadrupol] -14410.765542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001269 eV
added-field ion interaction -4.300303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48531E-01 rms(broyden)= 0.48528E-01
rms(prec ) = 0.56519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3850
22.1183 6.7399 2.9037 2.9037 2.1836 2.1351 2.1351 1.3594 1.3594 1.3925
1.3925 0.9041 0.9041 0.6927 0.6927 0.8073 0.8073 0.6120 0.6120 0.5290
0.5290 0.3712 0.3712 0.4535 0.3870 0.3870 0.1285 0.3254 0.3254 0.3073
0.2848 0.2588 0.2478 0.2247 0.2435 0.2351 0.2351 0.1901 0.1829 0.1805
0.1670 0.1665 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.35065435
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400460.43627368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55699105
PAW double counting = 61796.61420622 -60175.18304873
entropy T*S EENTRO = 0.00085726
eigenvalues EBANDS = -2488.20831797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42033345 eV
energy without entropy = -417.42119071 energy(sigma->0) = -417.42061921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10985
total energy-change (2. order) :-0.2536242E-01 (-0.3030000E-03)
number of electron 674.0000009 magnetization 0.4654978
augmentation part 200.2276121 magnetization 0.4053804
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.182541 electrons x Angstroem
Tr[quadrupol] -14410.190214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000975 eV
added-field ion interaction -3.769690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41403E-01 rms(broyden)= 0.41402E-01
rms(prec ) = 0.47154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3979
21.9232 7.6167 2.8949 2.8949 2.2960 2.1110 2.1110 1.5976 1.5976 1.3691
1.3691 0.9088 0.9088 0.8910 0.8910 0.6927 0.6927 0.6653 0.6653 0.6092
0.5232 0.5232 0.3712 0.3712 0.3929 0.3929 0.3672 0.1285 0.3219 0.3219
0.3007 0.2877 0.2551 0.2477 0.2247 0.2423 0.2352 0.2352 0.1901 0.1829
0.1805 0.1670 0.1665 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.88156063
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400448.71685108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52003681
PAW double counting = 61800.61898972 -60179.21626148
entropy T*S EENTRO = 0.00076042
eigenvalues EBANDS = -2500.41852894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44569587 eV
energy without entropy = -417.44645629 energy(sigma->0) = -417.44594935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11665
total energy-change (2. order) :-0.8737314E-01 (-0.4936371E-03)
number of electron 674.0000009 magnetization 0.1532400
augmentation part 200.2226003 magnetization 0.1008529
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.154130 electrons x Angstroem
Tr[quadrupol] -14409.571048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000695 eV
added-field ion interaction -3.642830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31515E-01 rms(broyden)= 0.31513E-01
rms(prec ) = 0.32839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3908
22.4078 5.6044 2.8389 2.8389 2.8098 2.2210 1.5253 1.5253 1.2472 0.8732
0.8732 0.9457 0.9457 0.6747 0.5410 0.5410 0.5831 0.5831 0.5783 0.4358
0.1201 0.4052 0.3563 0.3563 0.3148 0.3148 0.3222 0.1664 0.1674 0.1692
0.1903 0.1819 0.1837 0.2957 0.2870 0.2278 0.2347 0.2479 0.2479 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.00870056
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400438.98053575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45723463
PAW double counting = 61804.31841722 -60182.89601612
entropy T*S EENTRO = 0.00106297
eigenvalues EBANDS = -2510.32653057
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.53306901 eV
energy without entropy = -417.53413199 energy(sigma->0) = -417.53342334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11797
total energy-change (2. order) :-0.3472216E-01 (-0.4234347E-03)
number of electron 674.0000009 magnetization 0.3631489
augmentation part 200.2060790 magnetization 0.3885649
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.180900 electrons x Angstroem
Tr[quadrupol] -14409.424356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000957 eV
added-field ion interaction -12.371607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30232E-01 rms(broyden)= 0.30230E-01
rms(prec ) = 0.40926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4085
21.9838 7.5014 2.8519 2.8519 2.8692 1.9936 1.5536 1.5536 1.1589 0.8735
0.8735 1.0011 1.0011 0.7132 0.7132 0.7033 0.5465 0.5465 0.5936 0.4865
0.4091 0.1281 0.3765 0.3534 0.3534 0.3135 0.3135 0.1663 0.1675 0.1691
0.1821 0.1840 0.1904 0.3035 0.2795 0.2795 0.2278 0.2364 0.2463 0.2500
0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.27966140
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400449.36167584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49195381
PAW double counting = 61796.50363099 -60174.99848016
entropy T*S EENTRO = 0.00124213
eigenvalues EBANDS = -2491.36872155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56779118 eV
energy without entropy = -417.56903330 energy(sigma->0) = -417.56820522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11092
total energy-change (2. order) :-0.4319547E-01 (-0.2038312E-03)
number of electron 674.0000009 magnetization 0.2742245
augmentation part 200.1995759 magnetization 0.2295277
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.166513 electrons x Angstroem
Tr[quadrupol] -14409.177270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000811 eV
added-field ion interaction -8.406806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21798E-01 rms(broyden)= 0.21797E-01
rms(prec ) = 0.26299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4255
21.9806 8.6634 2.8396 2.8396 2.8520 1.8643 1.6615 1.6615 1.3394 1.3394
0.8898 0.8898 0.8451 0.8451 0.6868 0.6868 0.5150 0.5150 0.5928 0.5163
0.4488 0.4488 0.1386 0.3758 0.3723 0.3090 0.3090 0.1660 0.1677 0.1690
0.1823 0.1845 0.1904 0.3085 0.3045 0.2823 0.2823 0.2278 0.2358 0.2488
0.2488 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.24460815
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400442.27976018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45694354
PAW double counting = 61798.44699967 -60176.91555095
entropy T*S EENTRO = 0.00112614
eigenvalues EBANDS = -2502.44995106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61098664 eV
energy without entropy = -417.61211279 energy(sigma->0) = -417.61136202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10591
total energy-change (2. order) :-0.3022783E-01 (-0.6952475E-04)
number of electron 674.0000009 magnetization 0.1011335
augmentation part 200.1980385 magnetization 0.0578640
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.172543 electrons x Angstroem
Tr[quadrupol] -14409.156952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000871 eV
added-field ion interaction -7.166825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13046E-01 rms(broyden)= 0.13045E-01
rms(prec ) = 0.14267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4395
22.1290 9.5350 2.8182 2.8182 2.8486 1.8829 1.8829 1.7223 1.4454 1.4454
0.8871 0.8871 0.8431 0.8431 0.8109 0.5334 0.5334 0.6127 0.6127 0.5308
0.5308 0.4433 0.4006 0.3715 0.3234 0.3234 0.1529 0.1657 0.1681 0.1681
0.1825 0.1853 0.1909 0.3059 0.3059 0.2981 0.2811 0.2278 0.2365 0.2547
0.2547 0.2584 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.48452917
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400440.25796237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42426669
PAW double counting = 61796.98687253 -60175.44075398
entropy T*S EENTRO = 0.00101189
eigenvalues EBANDS = -2505.72377645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64121447 eV
energy without entropy = -417.64222636 energy(sigma->0) = -417.64155177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10781
total energy-change (2. order) :-0.3644542E-01 (-0.4842814E-04)
number of electron 674.0000009 magnetization 0.0309836
augmentation part 200.2000104 magnetization 0.0148601
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.180448 electrons x Angstroem
Tr[quadrupol] -14409.134060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000953 eV
added-field ion interaction -6.956785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92028E-02 rms(broyden)= 0.92023E-02
rms(prec ) = 0.10276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4434
21.9914 10.4076 2.8249 2.8249 2.8460 2.0416 2.0416 1.4623 1.4623 1.3949
1.1055 0.8771 0.8771 0.8032 0.8032 0.7021 0.7021 0.5237 0.5237 0.5841
0.5841 0.4447 0.4197 0.3751 0.3519 0.3519 0.1505 0.1658 0.1682 0.1682
0.1824 0.1853 0.1907 0.3020 0.3020 0.3081 0.3009 0.2749 0.2749 0.2277
0.2358 0.2490 0.2490 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.69448788
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400438.86792669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38413743
PAW double counting = 61795.44383259 -60173.89510445
entropy T*S EENTRO = 0.00099678
eigenvalues EBANDS = -2507.32268148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67765989 eV
energy without entropy = -417.67865667 energy(sigma->0) = -417.67799215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.3578672E-01 (-0.2935171E-04)
number of electron 674.0000009 magnetization -0.0051102
augmentation part 200.2008409 magnetization -0.0083997
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.184190 electrons x Angstroem
Tr[quadrupol] -14409.065384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000993 eV
added-field ion interaction -7.101068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10036E-01 rms(broyden)= 0.10035E-01
rms(prec ) = 0.12651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3902
20.0625 8.3903 2.7059 2.7059 2.5702 2.1297 1.8046 1.3718 1.3718 0.8836
0.8836 0.7030 0.7030 0.6669 0.6669 0.6892 0.6892 0.6223 0.5183 0.4900
0.0468 0.3963 0.3731 0.3489 0.3345 0.3055 0.3055 0.1666 0.1666 0.1697
0.1904 0.1818 0.2117 0.2800 0.2800 0.2252 0.2624 0.2439 0.2439 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.55016458
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400437.54976734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35006934
PAW double counting = 61795.71773267 -60174.17112484
entropy T*S EENTRO = 0.00098835
eigenvalues EBANDS = -2508.49610742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71344661 eV
energy without entropy = -417.71443496 energy(sigma->0) = -417.71377606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10103
total energy-change (2. order) :-0.1943112E-01 (-0.1251134E-04)
number of electron 674.0000009 magnetization 0.0126067
augmentation part 200.2012033 magnetization 0.0195790
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.189423 electrons x Angstroem
Tr[quadrupol] -14409.059544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001050 eV
added-field ion interaction -7.302818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11497E-01 rms(broyden)= 0.11497E-01
rms(prec ) = 0.15530E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3890
20.0257 8.8703 2.7429 2.7429 2.5769 2.1444 1.8266 1.3366 1.3366 1.0960
1.0131 0.7450 0.7450 0.6684 0.6684 0.6971 0.6971 0.6420 0.5616 0.0452
0.4491 0.4491 0.3933 0.3596 0.3397 0.3242 0.3019 0.3019 0.1666 0.1666
0.1697 0.1818 0.1903 0.2060 0.2761 0.2749 0.2252 0.2543 0.2439 0.2439
0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.34835791
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400437.69969363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33518568
PAW double counting = 61795.62703565 -60174.08065971
entropy T*S EENTRO = 0.00106323
eigenvalues EBANDS = -2508.14876491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73287773 eV
energy without entropy = -417.73394096 energy(sigma->0) = -417.73323214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9244
total energy-change (2. order) :-0.1957932E-01 (-0.1093963E-04)
number of electron 674.0000009 magnetization -0.0254678
augmentation part 200.2002412 magnetization -0.0241463
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.190744 electrons x Angstroem
Tr[quadrupol] -14409.038019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001064 eV
added-field ion interaction -7.353726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61006E-02 rms(broyden)= 0.61004E-02
rms(prec ) = 0.81418E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3991
20.6090 8.9444 2.6601 2.6601 2.5824 2.1747 1.8993 1.7721 1.3694 1.3694
0.7639 0.7639 0.6748 0.6748 0.8115 0.8020 0.6766 0.6457 0.6457 0.0457
0.5081 0.5081 0.3938 0.3630 0.3630 0.3353 0.1665 0.1665 0.1697 0.1817
0.1904 0.2046 0.3075 0.3075 0.2943 0.2763 0.2708 0.2252 0.2499 0.2449
0.2449 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.29743545
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400437.58458922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31836468
PAW double counting = 61796.32227062 -60174.77830650
entropy T*S EENTRO = 0.00105174
eigenvalues EBANDS = -2508.21328188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75245705 eV
energy without entropy = -417.75350879 energy(sigma->0) = -417.75280763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8842
total energy-change (2. order) :-0.1214493E-01 (-0.7592339E-05)
number of electron 674.0000009 magnetization -0.0218222
augmentation part 200.2003891 magnetization -0.0137190
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.199317 electrons x Angstroem
Tr[quadrupol] -14409.104560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001162 eV
added-field ion interaction -7.684250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43274E-02 rms(broyden)= 0.43272E-02
rms(prec ) = 0.51785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4029
20.6098 9.2491 2.7041 2.7041 2.6177 2.3480 2.1510 1.7503 1.3680 1.3680
0.8871 0.8871 0.7599 0.7599 0.6713 0.6713 0.6864 0.6864 0.6617 0.5997
0.0424 0.4830 0.4738 0.3869 0.3611 0.3488 0.3488 0.1665 0.1665 0.1697
0.1814 0.1900 0.2040 0.3078 0.3078 0.2861 0.2795 0.2733 0.2245 0.2495
0.2448 0.2448 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.96681304
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400439.07759646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30765550
PAW double counting = 61795.97982195 -60174.44260810
entropy T*S EENTRO = 0.00108152
eigenvalues EBANDS = -2506.38436748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76460198 eV
energy without entropy = -417.76568351 energy(sigma->0) = -417.76496249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8371
total energy-change (2. order) :-0.4185518E-02 (-0.5434884E-05)
number of electron 674.0000009 magnetization 0.0270868
augmentation part 200.2003445 magnetization 0.0346448
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.206230 electrons x Angstroem
Tr[quadrupol] -14409.130661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001244 eV
added-field ion interaction -8.566104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37446E-02 rms(broyden)= 0.37444E-02
rms(prec ) = 0.45642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4294
20.8339 10.4755 2.6537 2.6537 2.7833 2.5896 2.1977 1.6983 1.3671 1.3671
1.0427 1.0427 0.7807 0.7807 0.6849 0.6849 0.7002 0.7002 0.6407 0.6407
0.0408 0.5054 0.4862 0.3864 0.3864 0.3494 0.3494 0.3382 0.1665 0.1665
0.1698 0.1812 0.1900 0.2041 0.3057 0.3057 0.2855 0.2788 0.2732 0.2239
0.2490 0.2450 0.2450 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.08487718
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400440.42315330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30445665
PAW double counting = 61795.41716654 -60173.88213508
entropy T*S EENTRO = 0.00108133
eigenvalues EBANDS = -2504.15567888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76878750 eV
energy without entropy = -417.76986883 energy(sigma->0) = -417.76914795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8861
total energy-change (2. order) :-0.3134213E-02 (-0.8986244E-05)
number of electron 674.0000009 magnetization 0.0587471
augmentation part 200.1995973 magnetization 0.0556510
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.213157 electrons x Angstroem
Tr[quadrupol] -14409.122980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001329 eV
added-field ion interaction -10.125771 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33963E-02 rms(broyden)= 0.33960E-02
rms(prec ) = 0.40627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3613
16.4375 10.7932 2.6846 2.6846 2.1169 2.1169 1.7775 1.5085 1.5085 1.1374
1.0377 0.7718 0.7718 0.7494 0.6701 0.6701 0.0376 0.5796 0.4790 0.4790
0.5013 0.3923 0.1665 0.1665 0.1695 0.1805 0.1898 0.3486 0.3486 0.3436
0.2199 0.2383 0.2425 0.2485 0.2485 0.3006 0.2938 0.2808 0.2808 0.2803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.52512471
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400441.92265872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30361879
PAW double counting = 61794.90086022 -60173.36426897
entropy T*S EENTRO = 0.00108127
eigenvalues EBANDS = -2501.10027707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77192171 eV
energy without entropy = -417.77300298 energy(sigma->0) = -417.77228214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7006
total energy-change (2. order) :-0.3704882E-03 (-0.2099096E-05)
number of electron 674.0000009 magnetization 0.0264156
augmentation part 200.1988810 magnetization 0.0159026
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.215613 electrons x Angstroem
Tr[quadrupol] -14409.098769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001360 eV
added-field ion interaction -11.529076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34107E-02 rms(broyden)= 0.34105E-02
rms(prec ) = 0.35237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3565
16.2694 10.9224 3.0467 2.6607 2.2653 2.2653 1.7631 1.4762 1.4762 1.1565
1.0703 0.8302 0.8302 0.7494 0.6979 0.6852 0.5764 0.5158 0.5158 0.0327
0.5001 0.3960 0.3706 0.3706 0.1665 0.1665 0.1694 0.1805 0.1895 0.3438
0.3325 0.2969 0.2969 0.2196 0.2792 0.2792 0.2723 0.2483 0.2483 0.2411
0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.12178967
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400442.87293282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30485431
PAW double counting = 61794.62133652 -60173.08238340
entropy T*S EENTRO = 0.00108448
eigenvalues EBANDS = -2498.75063900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77229220 eV
energy without entropy = -417.77337668 energy(sigma->0) = -417.77265370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6804
total energy-change (2. order) :-0.5046669E-03 (-0.1397117E-05)
number of electron 674.0000009 magnetization -0.0029666
augmentation part 200.1989586 magnetization -0.0078691
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.219081 electrons x Angstroem
Tr[quadrupol] -14409.077347
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001404 eV
added-field ion interaction -13.021791 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15556E-02 rms(broyden)= 0.15553E-02
rms(prec ) = 0.16745E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3678
16.5963 11.1246 3.3473 2.3191 2.3191 2.5624 1.7500 1.5392 1.5392 1.2496
1.2496 0.8095 0.8095 0.7856 0.7450 0.6747 0.5833 0.5833 0.5944 0.0262
0.4839 0.4839 0.3883 0.1665 0.1665 0.1694 0.1803 0.1899 0.3602 0.3602
0.3394 0.3394 0.2969 0.2969 0.2194 0.2812 0.2812 0.2367 0.2421 0.2481
0.2481 0.2602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.62903016
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400443.75877513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30477017
PAW double counting = 61794.16465100 -60172.62559509
entropy T*S EENTRO = 0.00108793
eigenvalues EBANDS = -2496.37256397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77279687 eV
energy without entropy = -417.77388480 energy(sigma->0) = -417.77315951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7043
total energy-change (2. order) :-0.3912105E-03 (-0.1468119E-05)
number of electron 674.0000009 magnetization -0.0003754
augmentation part 200.1991151 magnetization 0.0002079
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.221733 electrons x Angstroem
Tr[quadrupol] -14408.975842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001438 eV
added-field ion interaction -15.825702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10444E-02 rms(broyden)= 0.10440E-02
rms(prec ) = 0.11896E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3704
16.7415 11.3063 3.4103 2.3515 2.3515 2.5670 2.0326 1.7480 1.4198 1.3201
1.3201 0.8401 0.8401 0.8191 0.7604 0.0221 0.6526 0.6526 0.5780 0.5780
0.5182 0.4263 0.4263 0.3914 0.1664 0.1664 0.1694 0.1804 0.1899 0.3559
0.3345 0.3345 0.3377 0.3001 0.3001 0.2196 0.2895 0.2764 0.2344 0.2422
0.2480 0.2480 0.2599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.82508501
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400444.39645799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30417998
PAW double counting = 61793.58847058 -60172.04763516
entropy T*S EENTRO = 0.00109464
eigenvalues EBANDS = -2492.93252318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77318808 eV
energy without entropy = -417.77428272 energy(sigma->0) = -417.77355296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6200
total energy-change (2. order) :-0.2927287E-03 (-0.6665098E-06)
number of electron 674.0000009 magnetization 0.0002979
augmentation part 200.1989698 magnetization 0.0004319
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.223537 electrons x Angstroem
Tr[quadrupol] -14409.320583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001462 eV
added-field ion interaction -9.284973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10243E-02 rms(broyden)= 0.10240E-02
rms(prec ) = 0.13731E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3778
17.2290 11.4111 3.6112 2.3113 2.3113 2.5600 2.1589 1.7093 1.3960 1.3960
1.3973 0.8396 0.8396 0.9514 0.0289 0.7580 0.6813 0.6813 0.5669 0.5669
0.5650 0.5650 0.5200 0.3888 0.3677 0.3677 0.1664 0.1664 0.1693 0.1897
0.1806 0.3405 0.3234 0.2186 0.3031 0.2912 0.2912 0.2906 0.2822 0.2333
0.2421 0.2479 0.2479 0.2599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.36579102
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400444.60429011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30411732
PAW double counting = 61793.47978935 -60171.93767345
entropy T*S EENTRO = 0.00109079
eigenvalues EBANDS = -2499.26690378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77348081 eV
energy without entropy = -417.77457160 energy(sigma->0) = -417.77384441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5293
total energy-change (2. order) :-0.2775646E-03 (-0.5511241E-06)
number of electron 674.0000009 magnetization -0.0052255
augmentation part 200.1987380 magnetization -0.0052447
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.224599 electrons x Angstroem
Tr[quadrupol] -14409.439798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001476 eV
added-field ion interaction -7.318719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55508E-03 rms(broyden)= 0.55456E-03
rms(prec ) = 0.70713E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3013
13.0013 10.4083 3.8984 2.3065 2.3065 1.9264 1.7164 1.3521 1.3521 1.2270
1.2270 0.7819 0.7819 0.0261 0.6890 0.6890 0.6973 0.6012 0.6012 0.6383
0.5473 0.4897 0.3892 0.1649 0.1685 0.1720 0.1796 0.3687 0.3523 0.3378
0.2183 0.3066 0.3066 0.2313 0.2905 0.2755 0.2755 0.2401 0.2507 0.2598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.33203093
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400445.00212568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30441850
PAW double counting = 61793.46897787 -60171.92640106
entropy T*S EENTRO = 0.00109002
eigenvalues EBANDS = -2500.83634701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77375837 eV
energy without entropy = -417.77484840 energy(sigma->0) = -417.77412171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5160
total energy-change (2. order) :-0.1594397E-03 (-0.3922788E-06)
number of electron 674.0000009 magnetization -0.0024655
augmentation part 200.1986466 magnetization -0.0013277
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.225716 electrons x Angstroem
Tr[quadrupol] -14409.461976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001490 eV
added-field ion interaction -7.355112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49862E-03 rms(broyden)= 0.49801E-03
rms(prec ) = 0.62621E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3041
13.1659 10.8380 4.1205 2.3444 2.3444 2.0177 1.6950 1.3031 1.3031 1.2875
1.2875 0.7841 0.7841 0.0207 0.7717 0.6252 0.6252 0.6621 0.6621 0.6328
0.6328 0.4795 0.3910 0.1646 0.1683 0.1721 0.1793 0.3710 0.3521 0.2238
0.2238 0.3183 0.3183 0.3059 0.3059 0.2398 0.2837 0.2837 0.2506 0.2711
0.2590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.29562256
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400445.44088412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30447357
PAW double counting = 61793.32000358 -60171.77713627
entropy T*S EENTRO = 0.00109579
eigenvalues EBANDS = -2500.36169098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77391781 eV
energy without entropy = -417.77501361 energy(sigma->0) = -417.77428308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4270
total energy-change (2. order) :-0.8804054E-04 (-0.1899362E-06)
number of electron 674.0000009 magnetization -0.0025485
augmentation part 200.1985272 magnetization -0.0019612
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.226192 electrons x Angstroem
Tr[quadrupol] -14409.470386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001497 eV
added-field ion interaction -7.370630 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40263E-03 rms(broyden)= 0.40196E-03
rms(prec ) = 0.54974E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2965
13.1689 10.9263 4.2158 2.4354 2.4354 1.9826 1.7090 1.3687 1.3687 1.2526
1.2526 0.9688 0.7805 0.7805 0.6309 0.6309 0.6591 0.6591 0.6612 0.6612
0.0218 0.4580 0.3992 0.3671 0.3671 0.1644 0.1683 0.1718 0.1793 0.3720
0.3505 0.2137 0.2137 0.3107 0.3107 0.2926 0.2797 0.2745 0.2353 0.2439
0.2516 0.2597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.28009895
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400445.63599010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30463234
PAW double counting = 61793.33184671 -60171.78895939
entropy T*S EENTRO = 0.00109644
eigenvalues EBANDS = -2500.15132886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77400585 eV
energy without entropy = -417.77510230 energy(sigma->0) = -417.77437133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3530
total energy-change (2. order) :-0.4006060E-04 (-0.9724877E-07)
number of electron 674.0000009 magnetization -0.0023790
augmentation part 200.1984790 magnetization -0.0017573
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.226583 electrons x Angstroem
Tr[quadrupol] -14409.441291
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001502 eV
added-field ion interaction -8.059400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24407E-03 rms(broyden)= 0.24297E-03
rms(prec ) = 0.28508E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2968
13.2244 10.9126 4.5231 2.4450 2.4450 1.8331 1.7074 1.6111 1.6111 1.2300
1.2300 1.0873 0.7872 0.7872 0.6722 0.6722 0.7035 0.7035 0.6364 0.6364
0.0198 0.4885 0.4885 0.3937 0.1658 0.1658 0.1700 0.1784 0.1809 0.3724
0.3460 0.3323 0.3323 0.2175 0.3147 0.3095 0.2304 0.2923 0.2808 0.2744
0.2409 0.2583 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.59132327
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400445.74652967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30460646
PAW double counting = 61793.32295152 -60171.78005305
entropy T*S EENTRO = 0.00109304
eigenvalues EBANDS = -2499.35203554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77404591 eV
energy without entropy = -417.77513895 energy(sigma->0) = -417.77441026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4044
total energy-change (2. order) :-0.4022654E-04 (-0.1172638E-06)
number of electron 674.0000009 magnetization -0.0008478
augmentation part 200.1984098 magnetization -0.0003104
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.227123 electrons x Angstroem
Tr[quadrupol] -14409.414657
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001509 eV
added-field ion interaction -8.756251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32506E-03 rms(broyden)= 0.32424E-03
rms(prec ) = 0.43701E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
13.2200 10.9212 4.6808 2.4437 2.4437 1.8359 1.8359 1.7597 1.2513 1.2513
1.3946 1.1501 0.7944 0.7944 0.7785 0.7785 0.7234 0.0160 0.6627 0.6392
0.5590 0.5590 0.4837 0.4837 0.3931 0.1655 0.1655 0.1692 0.1756 0.1788
0.3655 0.3484 0.3484 0.2210 0.2255 0.2408 0.2512 0.2571 0.2736 0.2830
0.2853 0.3132 0.3093 0.2988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.89446509
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400445.91487886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30461116
PAW double counting = 61793.31929830 -60171.77655395
entropy T*S EENTRO = 0.00109239
eigenvalues EBANDS = -2498.48671832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77408614 eV
energy without entropy = -417.77517853 energy(sigma->0) = -417.77445027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3116
total energy-change (2. order) :-0.9706258E-05 (-0.4613921E-07)
number of electron 674.0000009 magnetization -0.0008478
augmentation part 200.1984098 magnetization -0.0003104
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.227429 electrons x Angstroem
Tr[quadrupol] -14409.385746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001513 eV
added-field ion interaction -9.446610 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.20410270
Ewald energy TEWEN = 350503.93396474
-Hartree energ DENC = -400446.03606012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30468634
PAW double counting = 61793.31807715 -60171.77534495
entropy T*S EENTRO = 0.00109227
eigenvalues EBANDS = -2497.67524730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77409585 eV
energy without entropy = -417.77518811 energy(sigma->0) = -417.77445994
--------------------------------------------------------------------------------------------------------
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 -73.7829 2 -73.7784 3 -73.7898 4 -73.7718 5 -73.7857
6 -73.7609 7 -73.7796 8 -73.7814 9 -73.7637 10 -73.7765
11 -73.7753 12 -73.7797 13 -73.7647 14 -73.7703 15 -73.7779
16 -73.7657 17 -74.2966 18 -74.2934 19 -74.3027 20 -74.2904
21 -74.2916 22 -74.2946 23 -74.2916 24 -74.2752 25 -74.2988
26 -74.3046 27 -74.2870 28 -74.2774 29 -74.3087 30 -74.2999
31 -74.2693 32 -74.3057 33 -74.3053 34 -74.2739 35 -74.3171
36 -74.2932 37 -74.2794 38 -74.2918 39 -74.2900 40 -74.2867
41 -74.2921 42 -74.3067 43 -74.3020 44 -74.2874 45 -74.2859
46 -74.2939 47 -74.2949 48 -74.2824 49 -73.9292 50 -73.7471
51 -73.9618 52 -73.7589 53 -73.7805 54 -73.7959 55 -73.7835
56 -73.8035 57 -73.7595 58 -73.7768 59 -73.7890 60 -73.7856
61 -73.8114 62 -73.7661 63 -73.8113 64 -73.8040 65 -41.0696
66 -40.7966 67 -39.8553 68 -40.2517 69 -77.5787 70 -76.8130
71 -76.7637 72 -76.7199 73 -94.9632
E-fermi : -0.1297 XC(G=0): -5.1741 alpha+bet : -5.3978
Fermi energy: -0.1296956251
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6079 1.00000
2 -22.1035 1.00000
3 -21.2118 1.00000
4 -21.1796 1.00000
5 -10.6084 1.00000
6 -9.8551 1.00000
7 -9.7210 1.00000
8 -9.0961 1.00000
9 -8.3664 1.00000
10 -7.8913 1.00000
11 -7.8849 1.00000
12 -7.8817 1.00000
13 -7.8793 1.00000
14 -7.8763 1.00000
15 -7.8721 1.00000
16 -7.3668 1.00000
17 -7.2482 1.00000
18 -7.2000 1.00000
19 -6.9558 1.00000
20 -6.9537 1.00000
21 -6.9485 1.00000
22 -6.8255 1.00000
23 -6.8156 1.00000
24 -6.8079 1.00000
25 -6.8072 1.00000
26 -6.8060 1.00000
27 -6.7983 1.00000
28 -6.7917 1.00000
29 -6.7892 1.00000
30 -6.7873 1.00000
31 -6.7846 1.00000
32 -6.7790 1.00000
33 -6.6032 1.00000
34 -6.3497 1.00000
35 -6.3449 1.00000
36 -6.3404 1.00000
37 -6.0615 1.00000
38 -6.0535 1.00000
39 -6.0484 1.00000
40 -6.0471 1.00000
41 -6.0443 1.00000
42 -6.0409 1.00000
43 -6.0396 1.00000
44 -6.0391 1.00000
45 -6.0363 1.00000
46 -6.0336 1.00000
47 -6.0317 1.00000
48 -6.0306 1.00000
49 -6.0290 1.00000
50 -6.0269 1.00000
51 -6.0262 1.00000
52 -5.9503 1.00000
53 -5.9450 1.00000
54 -5.9443 1.00000
55 -5.8890 1.00000
56 -5.8854 1.00000
57 -5.8775 1.00000
58 -5.8708 1.00000
59 -5.8705 1.00000
60 -5.8665 1.00000
61 -5.7253 1.00000
62 -5.7032 1.00000
63 -5.6903 1.00000
64 -5.6880 1.00000
65 -5.6833 1.00000
66 -5.6820 1.00000
67 -5.5736 1.00000
68 -5.5607 1.00000
69 -5.5559 1.00000
70 -5.5543 1.00000
71 -5.5508 1.00000
72 -5.5495 1.00000
73 -5.4492 1.00000
74 -5.2199 1.00000
75 -5.2105 1.00000
76 -5.2093 1.00000
77 -5.2053 1.00000
78 -5.2038 1.00000
79 -5.2013 1.00000
80 -5.1315 1.00000
81 -5.1162 1.00000
82 -5.1130 1.00000
83 -5.0854 1.00000
84 -5.0472 1.00000
85 -5.0461 1.00000
86 -5.0444 1.00000
87 -5.0400 1.00000
88 -5.0125 1.00000
89 -5.0113 1.00000
90 -5.0101 1.00000
91 -5.0045 1.00000
92 -5.0023 1.00000
93 -4.9985 1.00000
94 -4.9943 1.00000
95 -4.7889 1.00000
96 -4.6295 1.00000
97 -4.6003 1.00000
98 -4.5979 1.00000
99 -4.5948 1.00000
100 -4.5859 1.00000
101 -4.5763 1.00000
102 -4.5540 1.00000
103 -4.5485 1.00000
104 -4.5471 1.00000
105 -4.5424 1.00000
106 -4.5390 1.00000
107 -4.5331 1.00000
108 -4.5310 1.00000
109 -4.5294 1.00000
110 -4.5285 1.00000
111 -4.5213 1.00000
112 -4.5146 1.00000
113 -4.4798 1.00000
114 -4.4115 1.00000
115 -4.4049 1.00000
116 -4.4022 1.00000
117 -4.3953 1.00000
118 -4.3946 1.00000
119 -4.3499 1.00000
120 -4.2607 1.00000
121 -4.1274 1.00000
122 -4.1235 1.00000
123 -4.1180 1.00000
124 -4.1117 1.00000
125 -4.1075 1.00000
126 -4.1031 1.00000
127 -4.1010 1.00000
128 -4.0971 1.00000
129 -4.0764 1.00000
130 -4.0404 1.00000
131 -4.0331 1.00000
132 -4.0291 1.00000
133 -4.0085 1.00000
134 -3.9860 1.00000
135 -3.9628 1.00000
136 -3.9559 1.00000
137 -3.9511 1.00000
138 -3.9463 1.00000
139 -3.9448 1.00000
140 -3.8897 1.00000
141 -3.8280 1.00000
142 -3.8196 1.00000
143 -3.8101 1.00000
144 -3.8089 1.00000
145 -3.8061 1.00000
146 -3.7917 1.00000
147 -3.7877 1.00000
148 -3.7859 1.00000
149 -3.7756 1.00000
150 -3.6757 1.00000
151 -3.6747 1.00000
152 -3.5863 1.00000
153 -3.5782 1.00000
154 -3.5777 1.00000
155 -3.5724 1.00000
156 -3.5643 1.00000
157 -3.5591 1.00000
158 -3.4828 1.00000
159 -3.4740 1.00000
160 -3.4698 1.00000
161 -3.4617 1.00000
162 -3.3419 1.00000
163 -3.3295 1.00000
164 -3.3264 1.00000
165 -3.3242 1.00000
166 -3.3220 1.00000
167 -3.3111 1.00000
168 -3.2529 1.00000
169 -3.2455 1.00000
170 -3.2277 1.00000
171 -3.2256 1.00000
172 -3.2158 1.00000
173 -3.2105 1.00000
174 -3.2071 1.00000
175 -3.2020 1.00000
176 -3.1664 1.00000
177 -3.1569 1.00000
178 -3.1454 1.00000
179 -3.1373 1.00000
180 -3.1312 1.00000
181 -3.1295 1.00000
182 -3.1269 1.00000
183 -3.1250 1.00000
184 -3.1234 1.00000
185 -3.1220 1.00000
186 -3.1182 1.00000
187 -3.1172 1.00000
188 -3.1136 1.00000
189 -3.1078 1.00000
190 -3.1048 1.00000
191 -3.1006 1.00000
192 -3.0986 1.00000
193 -3.0910 1.00000
194 -3.0898 1.00000
195 -3.0776 1.00000
196 -2.9984 1.00000
197 -2.9952 1.00000
198 -2.9911 1.00000
199 -2.9836 1.00000
200 -2.9832 1.00000
201 -2.9783 1.00000
202 -2.9497 1.00000
203 -2.9386 1.00000
204 -2.9311 1.00000
205 -2.9145 1.00000
206 -2.9069 1.00000
207 -2.8981 1.00000
208 -2.8617 1.00000
209 -2.8326 1.00000
210 -2.8305 1.00000
211 -2.8220 1.00000
212 -2.8094 1.00000
213 -2.8061 1.00000
214 -2.7981 1.00000
215 -2.7917 1.00000
216 -2.7844 1.00000
217 -2.6863 1.00000
218 -2.6375 1.00000
219 -2.4209 1.00000
220 -2.4177 1.00000
221 -2.4141 1.00000
222 -2.4110 1.00000
223 -2.4058 1.00000
224 -2.4015 1.00000
225 -2.3605 1.00000
226 -2.3570 1.00000
227 -2.3546 1.00000
228 -2.3508 1.00000
229 -2.3493 1.00000
230 -2.3427 1.00000
231 -2.2966 1.00000
232 -2.2907 1.00000
233 -2.2858 1.00000
234 -2.2362 1.00000
235 -2.2265 1.00000
236 -2.2119 1.00000
237 -2.1504 1.00000
238 -2.1489 1.00000
239 -2.1455 1.00000
240 -2.1389 1.00000
241 -2.1370 1.00000
242 -2.1234 1.00000
243 -2.0696 1.00000
244 -2.0674 1.00000
245 -2.0640 1.00000
246 -2.0604 1.00000
247 -2.0278 1.00000
248 -1.9600 1.00000
249 -1.7836 1.00000
250 -1.7748 1.00000
251 -1.7707 1.00000
252 -1.7528 1.00000
253 -1.7504 1.00000
254 -1.7455 1.00000
255 -1.7095 1.00000
256 -1.7027 1.00000
257 -1.6997 1.00000
258 -1.6841 1.00000
259 -1.6804 1.00000
260 -1.6778 1.00000
261 -1.6733 1.00000
262 -1.6679 1.00000
263 -1.6469 1.00000
264 -1.6455 1.00000
265 -1.6411 1.00000
266 -1.6380 1.00000
267 -1.6344 1.00000
268 -1.6278 1.00000
269 -1.4821 1.00000
270 -1.4745 1.00000
271 -1.4727 1.00000
272 -1.4573 1.00000
273 -1.4519 1.00000
274 -1.4482 1.00000
275 -1.4214 1.00000
276 -1.4174 1.00000
277 -1.4040 1.00000
278 -1.3977 1.00000
279 -1.3874 1.00000
280 -1.3688 1.00000
281 -1.3531 1.00000
282 -1.3463 1.00000
283 -1.3452 1.00000
284 -1.3388 1.00000
285 -1.3151 1.00000
286 -1.3089 1.00000
287 -1.2877 1.00000
288 -1.2036 1.00000
289 -1.1972 1.00000
290 -1.1865 1.00000
291 -1.1818 1.00000
292 -1.1808 1.00000
293 -1.1745 1.00000
294 -1.1665 1.00000
295 -1.0819 1.00000
296 -1.0758 1.00000
297 -1.0699 1.00000
298 -0.8992 1.00000
299 -0.8937 1.00000
300 -0.8529 1.00000
301 -0.6887 1.00000
302 -0.6801 1.00000
303 -0.6697 1.00000
304 -0.6613 1.00000
305 -0.6578 1.00000
306 -0.6555 1.00000
307 -0.6041 1.00000
308 -0.6004 1.00000
309 -0.5662 1.00000
310 -0.4767 1.00000
311 -0.4672 1.00000
312 -0.4652 1.00000
313 -0.4589 1.00000
314 -0.4317 1.00000
315 -0.4026 1.00000
316 -0.3517 1.00000
317 -0.3381 1.00000
318 -0.2984 1.00001
319 -0.2662 1.00039
320 -0.2637 1.00050
321 -0.2587 1.00080
322 -0.1572 0.89594
323 -0.1526 0.84616
324 -0.1085 0.17441
325 -0.1046 0.12852
326 -0.0962 0.05094
327 -0.0911 0.01774
328 -0.0893 0.00777
329 -0.0852 -0.00978
330 -0.0847 -0.01140
331 -0.0809 -0.02241
332 -0.0797 -0.02505
333 -0.0784 -0.02768
334 -0.0701 -0.03528
335 -0.0577 -0.03026
336 -0.0244 -0.00561
337 -0.0229 -0.00503
338 -0.0213 -0.00448
339 0.1057 -0.00000
340 0.1226 -0.00000
341 0.1272 -0.00000
342 0.1332 -0.00000
343 0.1520 -0.00000
344 0.1549 -0.00000
345 0.1553 -0.00000
346 0.1636 -0.00000
347 0.1693 -0.00000
348 0.1702 -0.00000
349 0.1718 -0.00000
350 0.1764 -0.00000
351 0.1794 -0.00000
352 0.2192 -0.00000
353 0.2800 -0.00000
354 0.4434 -0.00000
355 0.4506 -0.00000
356 0.4576 -0.00000
357 0.4846 -0.00000
358 0.4850 -0.00000
359 0.4863 -0.00000
360 0.5578 -0.00000
361 0.8151 -0.00000
362 0.8217 -0.00000
363 0.8460 -0.00000
364 0.9091 -0.00000
365 1.9364 0.00000
366 1.9388 0.00000
367 1.9414 0.00000
368 1.9431 0.00000
369 1.9441 0.00000
370 1.9448 0.00000
371 2.1858 0.00000
372 2.2036 0.00000
373 2.2255 0.00000
374 2.2386 0.00000
375 2.2545 0.00000
376 2.2666 0.00000
377 2.2698 0.00000
378 2.2761 0.00000
379 2.4061 0.00000
380 2.4593 0.00000
381 2.4664 0.00000
382 2.4722 0.00000
383 2.4768 0.00000
384 2.4910 0.00000
385 2.5159 0.00000
386 2.6051 0.00000
387 2.6122 0.00000
388 2.6307 0.00000
389 2.9457 0.00000
390 2.9487 0.00000
391 2.9597 0.00000
392 3.5395 0.00000
393 3.5641 0.00000
394 3.5750 0.00000
395 3.5852 0.00000
396 3.6256 0.00000
397 3.6662 0.00000
398 4.2432 0.00000
399 4.3745 0.00000
400 4.4222 0.00000
401 4.5331 0.00000
402 4.5515 0.00000
403 4.6332 0.00000
404 4.7469 0.00000
405 4.9965 0.00000
406 5.1937 0.00000
407 5.3298 0.00000
408 5.3515 0.00000
409 5.4048 0.00000
410 5.4311 0.00000
411 5.4392 0.00000
412 5.4717 0.00000
413 5.5100 0.00000
414 5.5520 0.00000
415 5.7428 0.00000
416 5.8388 0.00000
417 5.9204 0.00000
418 5.9306 0.00000
419 5.9417 0.00000
420 5.9659 0.00000
421 6.0323 0.00000
422 6.0867 0.00000
423 6.1013 0.00000
424 6.2925 0.00000
425 6.3124 0.00000
426 6.4017 0.00000
427 6.4217 0.00000
428 6.4587 0.00000
429 6.5293 0.00000
430 6.5497 0.00000
431 6.6318 0.00000
432 6.7389 0.00000
433 6.8004 0.00000
434 6.8303 0.00000
435 6.8487 0.00000
436 6.9157 0.00000
437 6.9967 0.00000
438 7.0610 0.00000
439 7.1227 0.00000
440 7.2010 0.00000
441 7.2282 0.00000
442 7.2521 0.00000
443 7.2729 0.00000
444 7.3015 0.00000
445 7.3275 0.00000
446 7.3966 0.00000
447 7.4403 0.00000
448 7.4651 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.6078 1.00000
2 -22.1034 1.00000
3 -21.2117 1.00000
4 -21.1795 1.00000
5 -10.6083 1.00000
6 -9.8548 1.00000
7 -9.4775 1.00000
8 -9.0960 1.00000
9 -8.7974 1.00000
10 -8.1892 1.00000
11 -8.1851 1.00000
12 -8.1263 1.00000
13 -7.4957 1.00000
14 -7.3553 1.00000
15 -7.2963 1.00000
16 -7.2919 1.00000
17 -7.1669 1.00000
18 -7.0129 1.00000
19 -6.9716 1.00000
20 -6.9621 1.00000
21 -6.9587 1.00000
22 -6.9562 1.00000
23 -6.8095 1.00000
24 -6.7814 1.00000
25 -6.7801 1.00000
26 -6.7791 1.00000
27 -6.7253 1.00000
28 -6.6360 1.00000
29 -6.6226 1.00000
30 -6.6133 1.00000
31 -6.5834 1.00000
32 -6.5553 1.00000
33 -6.5483 1.00000
34 -6.4584 1.00000
35 -6.4479 1.00000
36 -6.4210 1.00000
37 -6.3420 1.00000
38 -6.3377 1.00000
39 -6.3318 1.00000
40 -6.2335 1.00000
41 -6.2219 1.00000
42 -6.2195 1.00000
43 -6.1944 1.00000
44 -6.1920 1.00000
45 -6.0896 1.00000
46 -6.0827 1.00000
47 -6.0709 1.00000
48 -6.0363 1.00000
49 -5.9871 1.00000
50 -5.9820 1.00000
51 -5.9105 1.00000
52 -5.9085 1.00000
53 -5.8919 1.00000
54 -5.8829 1.00000
55 -5.8668 1.00000
56 -5.8643 1.00000
57 -5.8488 1.00000
58 -5.8392 1.00000
59 -5.8254 1.00000
60 -5.8241 1.00000
61 -5.8171 1.00000
62 -5.8115 1.00000
63 -5.8025 1.00000
64 -5.7997 1.00000
65 -5.7330 1.00000
66 -5.7287 1.00000
67 -5.6600 1.00000
68 -5.6475 1.00000
69 -5.5975 1.00000
70 -5.5906 1.00000
71 -5.5575 1.00000
72 -5.5121 1.00000
73 -5.4794 1.00000
74 -5.4656 1.00000
75 -5.4626 1.00000
76 -5.3952 1.00000
77 -5.3922 1.00000
78 -5.3734 1.00000
79 -5.2762 1.00000
80 -5.2713 1.00000
81 -5.1673 1.00000
82 -5.1567 1.00000
83 -5.0974 1.00000
84 -5.0886 1.00000
85 -5.0583 1.00000
86 -5.0445 1.00000
87 -5.0330 1.00000
88 -4.9567 1.00000
89 -4.9447 1.00000
90 -4.9295 1.00000
91 -4.9170 1.00000
92 -4.8996 1.00000
93 -4.8739 1.00000
94 -4.8622 1.00000
95 -4.8516 1.00000
96 -4.8178 1.00000
97 -4.7792 1.00000
98 -4.7513 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.63542
E6 (eV) : -19.8935
E8 (eV) : -17.7419
% 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 386209.01634385398.51956************ -291.78185 126.58636 165.70850
Hartree396429.55610395783.33002************ -151.21664 105.24417 174.44651
E(xc) -2990.18226 -2990.78934 -3010.16918 -0.54125 0.08264 -0.13196
Local ************************800674.93076 419.29591 -226.26342 -340.77419
n-local 306.59504 306.50372 240.39330 -0.68471 -0.58192 -0.59524
augment 3335.79663 3336.34077 3452.33884 0.95413 -0.72431 -0.10266
Kinetic 9845.97770 9851.80138 10183.86056 23.66610 -4.96081 1.30464
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.60968 -39.54206 -26.59460 0.00919 -0.01121 -0.03677
-------------------------------------------------------------------------------------
Total -66.68030 -67.34995 -1.76915 -0.29913 -0.62849 -0.18117
in kB -34.54419 -34.89111 -0.91652 -0.15497 -0.32559 -0.09386
external pressure = -23.45 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.386E+01 -.326E+00 0.107E+04 0.387E+01 0.347E+00 -.107E+04 -.261E-02 -.201E-01 -.361E+00 -.823E-03 -.687E-03 -.187E-01
-.623E+00 -.514E+01 0.107E+04 0.635E+00 0.509E+01 -.106E+04 -.131E-01 0.514E-01 -.439E+00 -.330E-03 -.453E-03 -.183E-01
0.126E+01 -.809E+00 0.107E+04 -.129E+01 0.790E+00 -.106E+04 0.348E-01 0.224E-01 -.315E+00 0.671E-03 -.337E-03 -.183E-01
0.236E+01 -.357E+01 0.106E+04 -.238E+01 0.351E+01 -.106E+04 0.279E-01 0.551E-01 -.366E+00 0.236E-03 0.504E-03 -.180E-01
-.351E+01 0.261E+01 0.106E+04 0.347E+01 -.258E+01 -.106E+04 0.355E-01 -.277E-01 -.466E+00 -.128E-02 -.727E-03 -.185E-01
0.649E-02 0.126E+01 0.106E+04 -.273E-01 -.125E+01 -.106E+04 0.217E-01 -.169E-01 -.392E+00 0.440E-03 0.654E-03 -.179E-01
-.104E+01 0.481E+01 0.106E+04 0.960E+00 -.481E+01 -.106E+04 0.774E-01 0.226E-02 -.351E+00 0.538E-03 0.265E-03 -.182E-01
-.341E+00 -.198E+01 0.106E+04 0.361E+00 0.201E+01 -.106E+04 -.180E-01 -.210E-01 -.363E+00 -.112E-02 -.188E-03 -.181E-01
0.705E+01 0.161E+02 -.756E+03 -.717E+01 -.160E+02 0.756E+03 0.123E+00 -.776E-01 0.104E+00 -.136E-03 -.744E-03 -.182E-01
0.135E+02 -.972E+01 -.758E+03 -.135E+02 0.966E+01 0.758E+03 -.589E-02 0.722E-01 0.270E+00 -.224E-03 -.340E-03 -.183E-01
0.157E+02 0.103E+02 -.798E+03 -.154E+02 -.101E+02 0.798E+03 -.282E+00 -.148E+00 -.257E-01 0.419E-03 -.412E-03 -.166E-01
0.540E+01 -.476E+01 -.774E+03 -.541E+01 0.474E+01 0.774E+03 0.210E-01 0.160E-01 0.404E+00 0.692E-04 0.319E-03 -.172E-01
-.749E+00 0.152E+02 -.773E+03 0.787E+00 -.152E+02 0.773E+03 -.378E-01 -.176E-01 0.431E+00 -.148E-03 0.109E-03 -.181E-01
-.152E+01 -.207E+01 -.782E+03 0.155E+01 0.209E+01 0.782E+03 -.216E-01 -.868E-02 0.444E+00 0.290E-04 0.333E-03 -.174E-01
0.404E+01 0.100E+02 -.779E+03 -.406E+01 -.100E+02 0.779E+03 0.213E-01 0.460E-01 0.406E+00 0.236E-03 0.182E-03 -.167E-01
0.630E+01 -.628E+01 -.771E+03 -.626E+01 0.630E+01 0.771E+03 -.383E-01 -.150E-01 0.488E+00 -.453E-03 0.406E-03 -.185E-01
-.132E+02 -.829E+01 -.768E+03 0.132E+02 0.826E+01 0.768E+03 0.212E-01 0.307E-01 0.381E+00 0.196E-03 0.416E-03 -.176E-01
-.147E+02 0.120E+02 -.743E+03 0.147E+02 -.121E+02 0.743E+03 0.725E-02 0.814E-01 0.407E+00 -.329E-03 -.720E-03 -.186E-01
-.598E+01 -.136E+02 -.733E+03 0.600E+01 0.137E+02 0.732E+03 -.264E-01 -.333E-01 0.297E+00 -.385E-04 -.230E-03 -.187E-01
-.589E+01 0.480E+01 -.773E+03 0.593E+01 -.486E+01 0.773E+03 -.268E-01 0.648E-01 0.493E+00 0.153E-04 -.279E-03 -.171E-01
-.653E+01 -.114E+02 -.774E+03 0.651E+01 0.114E+02 0.774E+03 0.225E-01 -.374E-02 0.448E+00 0.484E-03 0.474E-03 -.174E-01
0.439E+00 0.119E+00 -.782E+03 -.464E+00 -.869E-01 0.781E+03 0.281E-01 -.233E-01 0.438E+00 0.359E-03 -.119E-04 -.169E-01
0.152E+01 -.161E+02 -.758E+03 -.158E+01 0.162E+02 0.757E+03 0.654E-01 -.560E-01 0.538E+00 -.634E-04 0.418E-03 -.185E-01
-.376E+01 0.483E+01 -.781E+03 0.377E+01 -.482E+01 0.781E+03 -.844E-02 0.306E-02 0.377E+00 -.447E-03 0.290E-04 -.184E-01
-.216E+02 0.342E+02 -.238E+04 0.218E+02 -.346E+02 0.238E+04 -.192E+00 0.370E+00 0.246E+01 -.133E-03 -.669E-03 -.486E-02
0.149E+02 0.753E+02 -.258E+04 -.148E+02 -.757E+02 0.258E+04 -.475E-01 0.355E+00 0.971E+00 -.830E-03 -.123E-03 -.522E-02
0.698E+02 0.461E+02 -.248E+04 -.703E+02 -.465E+02 0.247E+04 0.450E+00 0.367E+00 0.239E+01 -.467E-03 -.126E-02 -.448E-02
-.277E+02 0.617E+02 -.259E+04 0.278E+02 -.618E+02 0.259E+04 -.549E-01 0.123E+00 0.600E+00 -.137E-03 0.221E-03 -.497E-02
0.142E+02 -.873E+02 -.250E+04 -.141E+02 0.879E+02 0.250E+04 -.137E+00 -.566E+00 0.839E+00 0.272E-03 0.492E-05 -.489E-02
0.640E+01 -.231E+02 -.262E+04 -.643E+01 0.231E+02 0.262E+04 0.267E-01 -.225E-01 0.851E+00 0.590E-04 0.521E-03 -.530E-02
0.476E+02 -.459E+02 -.257E+04 -.478E+02 0.461E+02 0.257E+04 0.171E+00 -.248E+00 0.773E+00 -.743E-03 -.385E-03 -.539E-02
0.408E+01 0.926E+01 -.263E+04 -.409E+01 -.930E+01 0.263E+04 0.314E-02 0.538E-01 0.931E+00 -.785E-03 0.179E-03 -.552E-02
0.259E+02 0.343E+02 -.262E+04 -.260E+02 -.346E+02 0.262E+04 0.892E-01 0.244E+00 0.108E+01 0.211E-03 -.479E-04 -.487E-02
0.260E+02 0.108E+02 -.261E+04 -.263E+02 -.108E+02 0.261E+04 0.248E+00 0.393E-01 0.107E+01 0.699E-04 -.612E-03 -.480E-02
-.135E+02 0.186E+02 -.263E+04 0.135E+02 -.186E+02 0.263E+04 0.150E-01 0.145E-01 0.919E+00 0.761E-03 0.426E-03 -.478E-02
-.648E+02 0.152E+02 -.256E+04 0.650E+02 -.152E+02 0.256E+04 -.193E+00 -.139E-01 0.645E+00 0.529E-03 -.190E-03 -.436E-02
-.793E+01 -.622E+01 -.263E+04 0.793E+01 0.620E+01 0.263E+04 0.533E-02 0.316E-01 0.939E+00 -.224E-03 0.672E-03 -.524E-02
-.467E+02 -.697E+02 -.255E+04 0.468E+02 0.697E+02 0.255E+04 -.131E+00 -.291E-01 0.245E+00 0.484E-03 0.535E-03 -.448E-02
-.260E+01 -.396E+02 -.262E+04 0.265E+01 0.396E+02 0.262E+04 -.483E-01 0.389E-01 0.902E+00 0.954E-03 0.816E-03 -.485E-02
-.182E+02 -.252E+02 -.262E+04 0.182E+02 0.252E+02 0.262E+04 0.557E-01 0.244E-01 0.936E+00 -.180E-05 0.268E-04 -.497E-02
-.588E+02 0.815E+02 -.290E+03 0.640E+02 -.881E+02 0.290E+03 -.508E+01 0.659E+01 0.266E+00 0.484E-04 0.106E-04 0.899E-03
-.523E+02 -.764E+02 -.279E+03 0.565E+02 0.828E+02 0.277E+03 -.412E+01 -.657E+01 0.173E+01 0.585E-04 -.622E-05 0.862E-03
-.415E+02 0.886E+01 -.310E+03 0.490E+02 -.966E+01 0.310E+03 -.761E+01 0.700E+00 -.751E+00 0.210E-03 -.455E-04 0.812E-03
0.342E+02 -.884E+02 -.315E+03 -.360E+02 0.959E+02 0.316E+03 0.165E+01 -.780E+01 -.468E+00 0.398E-04 0.679E-04 0.755E-03
-.111E+01 0.320E+02 -.174E+04 -.378E+02 -.320E+02 0.175E+04 0.388E+02 -.621E-02 -.885E+01 0.390E-03 -.915E-05 0.582E-02
0.157E+03 0.437E+02 -.187E+04 -.185E+03 -.769E+02 0.187E+04 0.280E+02 0.334E+02 -.247E+01 0.510E-03 -.316E-03 0.457E-02
-.313E+03 0.355E+02 -.146E+04 0.362E+03 -.369E+02 0.145E+04 -.490E+02 0.156E+01 0.101E+02 -.965E-03 0.387E-04 0.584E-02
0.155E+03 -.245E+03 -.148E+04 -.182E+03 0.287E+03 0.148E+04 0.276E+02 -.416E+02 -.411E+00 0.935E-03 -.862E-03 0.561E-02
0.801E+02 0.205E+03 -.154E+04 -.839E+02 -.212E+03 0.154E+04 0.323E+01 0.671E+01 -.235E+01 0.368E-03 0.163E-03 0.542E-02
-----------------------------------------------------------------------------------------------
-.336E+02 0.645E+01 0.415E+01 0.199E-12 -.199E-12 0.227E-12 0.336E+02 -.645E+01 -.346E+01 0.160E-02 -.900E-03 -.698E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.04840 6.38645 29.05000 0.001615 -0.000043 -0.002771
9.66388 8.78453 29.04676 0.001635 0.000151 -0.001886
8.27973 6.38714 29.05153 0.000747 -0.000875 -0.009377
6.89238 8.78664 29.04409 0.000585 0.003059 -0.006523
12.43626 3.98400 0.00339 -0.000506 0.001932 0.005289
11.04967 1.58569 29.04916 0.001724 0.001128 -0.005431
9.66481 3.98436 29.04643 0.001575 -0.000778 -0.004230
2.73529 1.58673 0.00386 0.001434 -0.001525 0.010603
15.20673 8.78775 29.04619 -0.002629 -0.000134 -0.012959
13.81974 6.38570 29.05210 0.001132 -0.000429 -0.002405
12.43555 8.78565 29.04636 -0.000270 -0.000402 -0.004492
5.50684 6.38673 29.05161 -0.004356 -0.000548 -0.012969
8.27986 1.58352 29.04849 -0.001657 -0.001969 -0.005698
6.89259 3.98434 29.05037 -0.000933 -0.002846 -0.010996
5.50524 1.58343 0.00203 0.001574 -0.000142 0.003690
4.11898 3.98418 0.00122 -0.000208 -0.001181 0.010459
12.43524 7.18159 2.29213 0.003541 0.001226 -0.005241
11.05176 4.78340 2.29222 0.006054 0.000655 -0.001408
9.66550 7.18326 2.29782 0.001759 -0.000563 -0.008853
13.82600 4.78001 2.30616 0.001824 0.003622 0.003229
11.04892 9.58350 2.29228 0.002747 -0.000387 -0.002254
4.12265 2.38805 2.31122 0.002067 0.000362 0.005755
8.28181 9.58561 2.28923 0.002156 0.003012 -0.001969
12.44843 2.38854 2.30597 0.005042 0.004329 0.003474
8.27983 4.78244 2.28845 -0.001985 0.000144 -0.014467
6.89450 7.18448 2.28975 -0.001923 0.003359 -0.018505
5.50530 4.78148 2.29473 0.004393 0.003138 -0.005645
15.20668 7.18038 2.28816 0.002938 0.001233 -0.010021
9.66750 2.38362 2.29329 0.003214 0.000998 -0.007394
13.82173 9.58631 2.29158 0.001249 -0.000428 -0.006089
6.88734 2.38431 2.29274 -0.000252 0.004267 -0.003573
16.59660 9.58925 2.28693 0.001333 0.002473 -0.009945
5.49840 3.18348 4.56533 0.002295 0.005927 0.010134
4.12397 5.58008 4.55913 -0.001001 0.008989 0.011842
2.75375 3.18867 4.59724 0.000095 0.004340 0.018978
12.43351 5.57835 4.55325 0.006554 0.005129 0.014960
6.89477 0.78178 4.55125 -0.000098 0.004390 0.004525
11.05367 7.98035 4.55035 0.001569 0.002515 0.008168
4.12020 0.77459 4.55562 0.002113 0.008653 0.015593
13.82581 7.98540 4.54177 0.002619 0.004315 0.003786
9.66573 5.57425 4.55443 0.005311 0.003965 -0.005254
8.28373 3.17180 4.53788 -0.001509 0.008053 -0.001105
6.90054 5.58670 4.53830 -0.002273 0.005976 -0.009808
11.05812 3.17571 4.54978 0.005940 0.003230 0.007667
8.27744 7.98338 4.54880 0.003048 0.008143 -0.005482
1.35322 0.78444 4.55056 0.003371 0.009053 0.009281
5.50517 7.99271 4.53320 0.005360 0.004051 -0.003187
9.66857 0.78162 4.55304 0.002361 0.006521 0.002775
6.90482 3.97038 6.78486 -0.018623 0.022768 -0.012642
5.50763 1.55647 6.85029 0.003108 0.013139 -0.005147
4.10610 3.99295 6.91728 -0.021784 -0.005030 -0.008891
8.28479 1.56591 6.86137 -0.007378 0.018415 -0.019080
5.52034 6.40906 6.81438 -0.000676 0.003039 -0.014094
15.20978 8.78158 6.85265 0.001987 0.012067 -0.020319
13.80828 6.39636 6.83584 0.001427 0.014748 0.000337
12.43687 8.77496 6.85190 0.001154 0.013483 -0.009041
2.73306 1.56168 6.86095 -0.007851 0.004401 0.012071
12.42126 3.97627 6.85929 -0.014210 0.013762 0.008822
11.05209 1.57293 6.85562 -0.000315 0.010354 -0.002274
9.67640 3.97387 6.85361 -0.005246 0.009092 -0.029249
9.66591 8.77131 6.85397 0.002398 0.011734 -0.003988
8.29385 6.38345 6.86129 -0.007321 0.008857 -0.044332
6.89790 8.77808 6.84972 -0.000896 0.010871 -0.019804
11.04862 6.37589 6.85605 0.001256 0.012432 -0.006030
7.66699 3.52077 9.33895 0.183918 -0.080578 -0.204419
7.58711 5.08360 9.15795 0.041586 -0.104629 -0.058074
5.33128 4.38623 9.32960 -0.110135 -0.104129 -0.013220
4.16479 5.41722 9.28906 -0.096171 -0.308870 -0.093927
7.05367 4.28013 9.37234 -0.065368 -0.009709 0.128750
4.34305 4.44861 9.23403 -0.021834 0.166326 0.013228
8.72180 4.29033 11.65992 0.450775 0.165957 0.081692
6.55910 5.51977 11.96381 0.108290 0.201667 0.127352
7.31121 4.28415 11.96574 -0.489464 -0.216260 0.242007
-----------------------------------------------------------------------------------
total drift: -0.000227 0.000627 -0.008470
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4095129508 eV
energy without entropy= -455.4106052162 energy(sigma->0) = -455.40987704
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.215 7.201 7.791
4 0.375 0.213 7.203 7.791
5 0.375 0.214 7.201 7.791
6 0.376 0.213 7.204 7.793
7 0.375 0.214 7.202 7.791
8 0.375 0.214 7.202 7.791
9 0.375 0.213 7.204 7.792
10 0.375 0.214 7.202 7.791
11 0.375 0.213 7.203 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.213 7.204 7.792
14 0.375 0.213 7.203 7.791
15 0.375 0.214 7.202 7.791
16 0.376 0.213 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.365 0.273 7.198 7.836
19 0.366 0.273 7.197 7.835
20 0.365 0.273 7.197 7.835
21 0.365 0.273 7.197 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.272 7.200 7.836
25 0.366 0.273 7.197 7.836
26 0.366 0.274 7.197 7.836
27 0.365 0.273 7.198 7.836
28 0.365 0.273 7.199 7.837
29 0.366 0.273 7.195 7.834
30 0.365 0.273 7.196 7.833
31 0.365 0.272 7.200 7.837
32 0.365 0.273 7.195 7.834
33 0.366 0.275 7.194 7.835
34 0.365 0.272 7.199 7.836
35 0.366 0.274 7.191 7.830
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.199 7.837
41 0.365 0.272 7.198 7.835
42 0.367 0.275 7.196 7.838
43 0.367 0.275 7.198 7.839
44 0.366 0.273 7.199 7.837
45 0.365 0.272 7.199 7.837
46 0.365 0.273 7.197 7.836
47 0.366 0.274 7.199 7.839
48 0.365 0.273 7.199 7.837
49 0.369 0.227 7.210 7.806
50 0.374 0.212 7.211 7.796
51 0.352 0.224 7.184 7.760
52 0.376 0.215 7.207 7.797
53 0.377 0.217 7.216 7.810
54 0.376 0.216 7.201 7.793
55 0.377 0.217 7.209 7.803
56 0.376 0.216 7.200 7.793
57 0.374 0.212 7.207 7.793
58 0.375 0.214 7.206 7.794
59 0.376 0.215 7.201 7.792
60 0.376 0.217 7.206 7.799
61 0.377 0.217 7.199 7.792
62 0.378 0.217 7.209 7.805
63 0.376 0.217 7.199 7.793
64 0.377 0.216 7.200 7.793
65 1.161 0.631 0.354 2.147
66 1.143 0.622 0.344 2.110
67 1.148 0.690 0.343 2.182
68 1.160 0.614 0.343 2.117
69 0.147 0.643 0.000 0.790
70 0.148 0.637 0.000 0.785
71 0.155 0.624 0.000 0.779
72 0.155 0.623 0.000 0.779
73 0.521 0.697 0.114 1.333
--------------------------------------------------
tot 29.42 21.40 462.32 513.14
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): 6138.675
User time (sec): 4922.364
System time (sec): 1216.311
Elapsed time (sec): 6152.628
Maximum memory used (kb): 218036.
Average memory used (kb): N/A
Minor page faults: 222621
Major page faults: 0
Voluntary context switches: 3584