./iterations/neb0_image01_iter46_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 12:19:43
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 26 2.80
23 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 2.81
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 1 2.77 15 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 25 2.77 44 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 1 2.80 3 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 2.81 10 2.81
21 0.497 0.998 0.079- 23 2.77 38 2.77 19 2.77 37 2.77 39 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 39 2.76 27 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 45 2.77 39 2.77 24 2.77 46 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
8 2.80 35 2.80 5 2.80 6 2.82
25 0.498 0.498 0.079- 43 2.76 42 2.77 29 2.77 18 2.77 19 2.77 41 2.77 31 2.77 26 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 23 2.77 25 2.77 28 2.77 32 2.78
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 28 2.77 34 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 32 2.77 44 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 29 2.77 48 2.77 21 2.77 31 2.77 32 2.78 28 2.78
17 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 2.75 29 2.77 23 2.77 48 2.77 46 2.77 30 2.78 26 2.78 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 20 2.76 33 2.76 27 2.77 40 2.78 43 2.78 36 2.78 53 2.78
28 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 46 2.78 44 2.78 22 2.78 58 2.79
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 39 2.77 48 2.77
33 2.78 50 2.80 56 2.81 52 2.81
38 0.581 0.831 0.157- 19 2.76 17 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.331 0.081 0.157- 22 2.76 45 2.76 46 2.77 38 2.77 23 2.77 21 2.77 37 2.77 35 2.77
33 2.78 50 2.79 61 2.80 57 2.81
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 54 2.81 56 2.81
41 0.582 0.580 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 62 2.80 64 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 2.78
43 2.78 33 2.79 60 2.82 52 2.83
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 2.78
35 2.78 58 2.80 60 2.80 59 2.81
45 0.331 0.832 0.157- 19 2.76 43 2.76 39 2.76 26 2.77 23 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 61 2.81 62 2.81
46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.77 47 2.77 45 2.77 23 2.77 48 2.77 32 2.77
35 2.78 57 2.80 59 2.80 63 2.80
47 0.080 0.833 0.156- 32 2.75 48 2.76 26 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 2.82
48 0.831 0.081 0.157- 47 2.76 42 2.76 44 2.77 29 2.77 40 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 0.233- 65 2.69 66 2.70 33 2.74 42 2.75 43 2.77 60 2.78 52 2.78 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 2.80 33 2.81
51 2.81
51 0.162 0.416 0.238- 67 2.72 68 2.76 58 2.77 55 2.77 57 2.79 35 2.80 49 2.80 53 2.80
50 2.81 34 2.84 33 2.85
52 0.666 0.163 0.236- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.78 48 2.80 37 2.81
42 2.83
53 0.164 0.668 0.235- 63 2.74 54 2.75 62 2.78 47 2.78 34 2.78 43 2.79 55 2.80 49 2.80
51 2.80
54 0.914 0.915 0.236- 53 2.75 52 2.76 59 2.76 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.912 0.666 0.235- 56 2.74 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 2.74 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 2.81
58 0.913 0.414 0.236- 60 2.74 64 2.76 59 2.77 51 2.77 35 2.79 55 2.79 57 2.79 44 2.80
36 2.81
59 0.915 0.164 0.236- 54 2.76 58 2.77 60 2.77 57 2.77 52 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.666 0.414 0.236- 58 2.74 59 2.77 64 2.77 49 2.78 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 57 2.77 64 2.77 63 2.77 56 2.77 39 2.80 38 2.80
45 2.81
62 0.416 0.665 0.236- 66 2.73 61 2.75 64 2.75 63 2.77 53 2.78 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 2.80
47 2.82
64 0.664 0.664 0.236- 62 2.75 55 2.76 58 2.76 61 2.77 60 2.77 56 2.77 36 2.80 41 2.80
38 2.81
65 0.511 0.366 0.320- 69 0.99 66 1.57 49 2.69
66 0.421 0.529 0.315- 69 0.98 65 1.57 67 2.38 49 2.70 62 2.73
67 0.252 0.457 0.321- 70 0.99 68 1.56 66 2.38 51 2.72
68 0.093 0.565 0.319- 70 0.99 67 1.56 51 2.76
69 0.415 0.446 0.322- 66 0.98 65 0.99
70 0.159 0.464 0.318- 68 0.99 67 0.99
71 0.564 0.447 0.402-
72 0.306 0.574 0.412-
73 0.437 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)
0.663866050 0.665098970 0.999899110
0.414113680 0.914858910 0.999776540
0.414121550 0.665184420 0.999949130
0.164018870 0.915094310 0.999678630
0.914158790 0.414890050 0.000129110
0.913979590 0.165122150 0.999878570
0.664179620 0.414919630 0.999770880
0.164019630 0.165225310 0.000159580
0.913862550 0.915213400 0.999737200
0.913863890 0.665008000 0.999974900
0.664048780 0.914969700 0.999762090
0.164006120 0.665140460 0.999936490
0.664287140 0.164858730 0.999846540
0.414126940 0.414898100 0.999888560
0.413996360 0.164855700 0.000076460
0.163949060 0.414881960 0.000063990
0.747560250 0.747896840 0.078901410
0.747676160 0.498134160 0.078919910
0.497678160 0.748075230 0.079102430
0.998089430 0.497770910 0.079434520
0.497454320 0.998041240 0.078914570
0.247442460 0.248674730 0.079637910
0.247783440 0.998282690 0.078807910
0.998396350 0.248730600 0.079417780
0.497739020 0.497997970 0.078741010
0.247645350 0.748243840 0.078779300
0.247507050 0.497928980 0.078980490
0.997580410 0.747796410 0.078742950
0.747809810 0.248200100 0.078941550
0.747385320 0.998375100 0.078879840
0.496981890 0.248251020 0.078922740
0.997503250 0.998742890 0.078695800
0.330024140 0.331585940 0.157186780
0.081296750 0.581150860 0.156942540
0.082233850 0.332108550 0.158338690
0.830884520 0.580961540 0.156766890
0.581024650 0.081419680 0.156692720
0.581352920 0.831109660 0.156651930
0.331192450 0.080636830 0.156861690
0.831118480 0.831674650 0.156333550
0.581516920 0.580477030 0.156773250
0.581927940 0.330282520 0.156189730
0.331375960 0.581897830 0.156155490
0.832038060 0.330695860 0.156646050
0.330739870 0.831530770 0.156563440
0.081160890 0.081748360 0.156682130
0.080180090 0.832544210 0.155992590
0.831307030 0.081414080 0.156730780
0.415683980 0.413625380 0.233470620
0.415509040 0.162136460 0.235866140
0.161962330 0.415929810 0.238209240
0.665588420 0.163075990 0.236202290
0.163954670 0.667631480 0.234502500
0.914438050 0.914685640 0.235900280
0.912144580 0.666332770 0.235341440
0.664657380 0.913939620 0.235902760
0.165044950 0.162740330 0.236300380
0.913115210 0.414183520 0.236221780
0.914861360 0.163843960 0.236046570
0.665784570 0.413875240 0.235898550
0.414932280 0.913623970 0.235989530
0.415539050 0.664980360 0.236111680
0.164913270 0.914337420 0.235802720
0.664445780 0.664097880 0.236055820
0.510704950 0.366474540 0.320443760
0.420723550 0.528928680 0.314956620
0.251954920 0.457023980 0.320873090
0.093145130 0.565305530 0.319448650
0.414881770 0.445872360 0.322043290
0.159497680 0.463865000 0.318146640
0.563911390 0.446968170 0.401912290
0.305846950 0.574334490 0.411857420
0.436717140 0.445905950 0.412421120
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)
0.66386605 0.66509897 0.99989911
0.41411368 0.91485891 0.99977654
0.41412155 0.66518442 0.99994913
0.16401887 0.91509431 0.99967863
0.91415879 0.41489005 0.00012911
0.91397959 0.16512215 0.99987857
0.66417962 0.41491963 0.99977088
0.16401963 0.16522531 0.00015958
0.91386255 0.91521340 0.99973720
0.91386389 0.66500800 0.99997490
0.66404878 0.91496970 0.99976209
0.16400612 0.66514046 0.99993649
0.66428714 0.16485873 0.99984654
0.41412694 0.41489810 0.99988856
0.41399636 0.16485570 0.00007646
0.16394906 0.41488196 0.00006399
0.74756025 0.74789684 0.07890141
0.74767616 0.49813416 0.07891991
0.49767816 0.74807523 0.07910243
0.99808943 0.49777091 0.07943452
0.49745432 0.99804124 0.07891457
0.24744246 0.24867473 0.07963791
0.24778344 0.99828269 0.07880791
0.99839635 0.24873060 0.07941778
0.49773902 0.49799797 0.07874101
0.24764535 0.74824384 0.07877930
0.24750705 0.49792898 0.07898049
0.99758041 0.74779641 0.07874295
0.74780981 0.24820010 0.07894155
0.74738532 0.99837510 0.07887984
0.49698189 0.24825102 0.07892274
0.99750325 0.99874289 0.07869580
0.33002414 0.33158594 0.15718678
0.08129675 0.58115086 0.15694254
0.08223385 0.33210855 0.15833869
0.83088452 0.58096154 0.15676689
0.58102465 0.08141968 0.15669272
0.58135292 0.83110966 0.15665193
0.33119245 0.08063683 0.15686169
0.83111848 0.83167465 0.15633355
0.58151692 0.58047703 0.15677325
0.58192794 0.33028252 0.15618973
0.33137596 0.58189783 0.15615549
0.83203806 0.33069586 0.15664605
0.33073987 0.83153077 0.15656344
0.08116089 0.08174836 0.15668213
0.08018009 0.83254421 0.15599259
0.83130703 0.08141408 0.15673078
0.41568398 0.41362538 0.23347062
0.41550904 0.16213646 0.23586614
0.16196233 0.41592981 0.23820924
0.66558842 0.16307599 0.23620229
0.16395467 0.66763148 0.23450250
0.91443805 0.91468564 0.23590028
0.91214458 0.66633277 0.23534144
0.66465738 0.91393962 0.23590276
0.16504495 0.16274033 0.23630038
0.91311521 0.41418352 0.23622178
0.91486136 0.16384396 0.23604657
0.66578457 0.41387524 0.23589855
0.41493228 0.91362397 0.23598953
0.41553905 0.66498036 0.23611168
0.16491327 0.91433742 0.23580272
0.66444578 0.66409788 0.23605582
0.51070495 0.36647454 0.32044376
0.42072355 0.52892868 0.31495662
0.25195492 0.45702398 0.32087309
0.09314513 0.56530553 0.31944865
0.41488177 0.44587236 0.32204329
0.15949768 0.46386500 0.31814664
0.56391139 0.44696817 0.40191229
0.30584695 0.57433449 0.41185742
0.43671714 0.44590595 0.41242112
position of ions in cartesian coordinates (Angst):
11.04715896 6.38597224 29.04947963
9.66271116 8.78405149 29.04591868
8.27874044 6.38679269 29.05093283
6.89124003 8.78631169 29.04307416
12.43510888 3.98358208 0.00375096
11.04854632 1.58542640 29.04888290
9.66377889 3.98386610 29.04575424
2.73438737 1.58641689 0.00463618
15.20534182 8.78745514 29.04477576
13.81835563 6.38509878 29.05168151
12.43433069 8.78511525 29.04549887
5.50549208 6.38637060 29.05056561
8.27877093 1.58289716 29.04795235
6.89135057 3.98365938 29.04917313
5.50380538 1.58286807 0.00222135
4.11756405 3.98350441 0.00185906
12.43405398 7.18095903 2.29227617
11.05079221 4.78285347 2.29281364
9.66462522 7.18267185 2.29811629
13.82508534 4.77936571 2.30776430
11.04781753 9.58272969 2.29265850
4.12188558 2.38765957 2.31367327
8.28108001 9.58504798 2.28955977
12.44794570 2.38819601 2.30727796
8.27900926 4.78154584 2.28761616
6.89347123 7.18429077 2.28872858
5.50433008 4.78088343 2.29457364
15.20544567 7.17999475 2.28767253
9.66677708 2.38310239 2.29344233
13.82062818 9.58593526 2.29164951
6.88615538 2.38359130 2.29289586
16.59569940 9.58946661 2.28630270
5.49707450 3.18373461 4.56665489
4.12290947 5.57994137 4.55955913
2.75274548 3.18875246 4.60012066
12.43246436 5.57812361 4.55445608
6.89310788 0.78175405 4.55230126
11.05261607 7.97992999 4.55111621
4.11890367 0.77423749 4.55721025
13.82487377 7.98535476 4.54186651
9.66506495 5.57347157 4.55464085
8.28268120 3.17121977 4.53768819
6.89965336 5.58711343 4.53669343
11.05791833 3.17518847 4.55094538
8.27642874 7.98397329 4.54854536
1.35299056 0.78490989 4.55199359
5.50411556 7.99370387 4.53196080
9.66793247 0.78170029 4.55340699
6.90155806 3.97143931 6.78288435
5.50550234 1.55675919 6.85247998
4.10134608 3.99356538 6.92055268
8.28331556 1.56578012 6.86224594
5.51873050 6.41028822 6.81286295
15.20879672 8.78238783 6.85347183
13.80663761 6.39781861 6.83723618
12.43536798 8.77522489 6.85354388
2.73197963 1.56255727 6.86509570
12.41962220 3.97679831 6.86281218
11.05123683 1.57315381 6.85772190
9.67578328 3.97383835 6.85342157
9.66494107 8.77219417 6.85606475
8.29332492 6.38483340 6.85961351
6.89696037 8.77904439 6.85063747
11.04803687 6.37636023 6.85799064
7.69366771 3.51871878 9.30966373
7.59660931 5.07852819 9.15024909
5.32688836 4.38813256 9.32213680
4.16643348 5.42780185 9.28075339
7.07142355 4.28105987 9.35613393
4.33974707 4.45381687 9.24292686
8.72977455 4.29158133 11.67652093
6.57468880 5.51449374 11.96545093
7.31369631 4.28138239 11.98182777
--------------------------------------------------------------------------------------------------------
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 4697 (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) : 0.4217656E+04 (-0.2538135E+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] -14407.806358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010546 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64167966
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400888.91754756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.33295391
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00186464
eigenvalues EBANDS = 2462.88510192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4217.65554819 eV
energy without entropy = 4217.65741282 energy(sigma->0) = 4217.65616973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4323078E+04 (-0.3929027E+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] -14407.806358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010546 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64167966
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400888.91754756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.33295391
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00486477
eigenvalues EBANDS = -1860.19018930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.42274316 eV
energy without entropy = -105.41787839 energy(sigma->0) = -105.42112157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) :-0.3218681E+03 (-0.3006911E+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] -14407.806358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010546 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64167966
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400888.91754756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.33295391
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01133764
eigenvalues EBANDS = -2182.07447758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.29082903 eV
energy without entropy = -427.30216667 energy(sigma->0) = -427.29460824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10856
total energy-change (2. order) :-0.8511570E+01 (-0.8414672E+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] -14407.806358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010546 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64167966
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400888.91754756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.33295391
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01221568
eigenvalues EBANDS = -2190.58692605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.80239947 eV
energy without entropy = -435.81461515 energy(sigma->0) = -435.80647136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11280
total energy-change (2. order) :-0.2758387E+00 (-0.2751623E+00)
number of electron 674.0000008 magnetization 69.8749430
augmentation part 188.3701888 magnetization 53.6286342
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14407.806358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99661E+01 rms(broyden)= 0.99657E+01
rms(prec ) = 0.10041E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64167966
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400888.91754756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.33295391
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01238749
eigenvalues EBANDS = -2190.86293660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.07823820 eV
energy without entropy = -436.09062569 energy(sigma->0) = -436.08236737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9704
total energy-change (2. order) : 0.4752442E+02 (-0.1104166E+02)
number of electron 674.0000009 magnetization 67.0417854
augmentation part 199.3735805 magnetization 50.4619874
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.769935 electrons x Angstroem
Tr[quadrupol] -14395.175772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017342 eV
added-field ion interaction 36.558326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71744E+01 rms(broyden)= 0.71737E+01
rms(prec ) = 0.76541E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9220
0.9220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.19320853
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400037.67839639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85919233
PAW double counting = 52086.55863489 -50378.34715624
entropy T*S EENTRO = 0.01906999
eigenvalues EBANDS = -2946.02167127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.55381698 eV
energy without entropy = -388.57288696 energy(sigma->0) = -388.56017364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11226
total energy-change (2. order) :-0.3831835E+03 (-0.4064856E+02)
number of electron 674.0000008 magnetization 65.4414200
augmentation part 182.2525898 magnetization 47.9489063
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.190615 electrons x Angstroem
Tr[quadrupol] -14407.490000
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.121168 eV
added-field ion interaction -238.533640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14481E+02 rms(broyden)= 0.14480E+02
rms(prec ) = 0.19361E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6209
1.0846 0.1572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1113.99741710
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400893.76534512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.01908071
PAW double counting = 56139.00567887 -54464.82021760
entropy T*S EENTRO = 0.01100831
eigenvalues EBANDS = -2155.04820911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -771.73728566 eV
energy without entropy = -771.74829397 energy(sigma->0) = -771.74095510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10077
total energy-change (2. order) : 0.2735015E+03 (-0.1126177E+02)
number of electron 674.0000008 magnetization 62.6973776
augmentation part 196.2391841 magnetization 50.1353066
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 2.542506 electrons x Angstroem
Tr[quadrupol] -14410.776377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.189116 eV
added-field ion interaction 97.966562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91094E+01 rms(broyden)= 0.91091E+01
rms(prec ) = 0.10351E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6361
1.4139 0.3329 0.1615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1451.42967138
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400604.81278172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.29021754
PAW double counting = 58115.88843817 -56466.32745858
entropy T*S EENTRO = -0.00344759
eigenvalues EBANDS = -2483.56377066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.23583029 eV
energy without entropy = -498.23238270 energy(sigma->0) = -498.23468109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10204
total energy-change (2. order) : 0.8648709E+02 (-0.6736175E+01)
number of electron 674.0000009 magnetization 60.3742389
augmentation part 200.9572349 magnetization 48.2594429
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.131600 electrons x Angstroem
Tr[quadrupol] -14388.527322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000507 eV
added-field ion interaction -5.856051 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54766E+01 rms(broyden)= 0.54764E+01
rms(prec ) = 0.71349E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7068
1.7021 0.6099 0.3925 0.1228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.79566740
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -399984.04892787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.59269314
PAW double counting = 60798.03461097 -59177.20264953
entropy T*S EENTRO = -0.00055808
eigenvalues EBANDS = -2889.78287479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.74873758 eV
energy without entropy = -411.74817950 energy(sigma->0) = -411.74855155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) : 0.1345713E+02 (-0.4165096E+01)
number of electron 674.0000009 magnetization 58.6966903
augmentation part 199.9968686 magnetization 44.0264514
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -2.291196 electrons x Angstroem
Tr[quadrupol] -14412.017183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.153578 eV
added-field ion interaction -88.283212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44784E+01 rms(broyden)= 0.44778E+01
rms(prec ) = 0.64289E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6911
1.8509 0.6577 0.4099 0.4099 0.1269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1265.21543585
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400591.26856439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.03351453
PAW double counting = 61265.12864553 -59637.20933552
entropy T*S EENTRO = -0.02367838
eigenvalues EBANDS = -2194.03092983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.29161102 eV
energy without entropy = -398.26793264 energy(sigma->0) = -398.28371823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10320
total energy-change (2. order) : 0.6005788E+01 (-0.2501767E+01)
number of electron 674.0000009 magnetization 56.9094050
augmentation part 199.3334298 magnetization 41.0588719
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.580530 electrons x Angstroem
Tr[quadrupol] -14425.584232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009859 eV
added-field ion interaction -24.100751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46890E+01 rms(broyden)= 0.46887E+01
rms(prec ) = 0.59658E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6780
2.1551 0.7411 0.4227 0.4227 0.1295 0.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.54161485
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400837.69348661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83988978
PAW double counting = 61718.30771846 -60091.62549299
entropy T*S EENTRO = -0.00785216
eigenvalues EBANDS = -2007.51151580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.28582329 eV
energy without entropy = -392.27797113 energy(sigma->0) = -392.28320590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9982
total energy-change (2. order) : 0.1569810E+02 (-0.7927424E+00)
number of electron 674.0000009 magnetization 55.9271909
augmentation part 200.3981746 magnetization 39.8680229
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.119339 electrons x Angstroem
Tr[quadrupol] -14417.678578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000417 eV
added-field ion interaction 5.310439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30013E+01 rms(broyden)= 0.30005E+01
rms(prec ) = 0.38202E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6388
2.0791 0.6281 0.6281 0.3777 0.3777 0.1282 0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.96224767
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400646.86636286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11591784
PAW double counting = 62479.55218147 -60862.24697561
entropy T*S EENTRO = 0.01007785
eigenvalues EBANDS = -2201.97810597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.58771841 eV
energy without entropy = -376.59779626 energy(sigma->0) = -376.59107770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10166
total energy-change (2. order) : 0.6781158E+00 (-0.3233278E+00)
number of electron 674.0000009 magnetization 55.3142484
augmentation part 200.8249553 magnetization 39.3017452
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.302239 electrons x Angstroem
Tr[quadrupol] -14412.821015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002672 eV
added-field ion interaction 9.842169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24723E+01 rms(broyden)= 0.24723E+01
rms(prec ) = 0.32101E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5969
2.0944 0.5679 0.4661 0.4661 0.4187 0.4187 0.1286 0.2151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.49172217
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400535.93945063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.66359704
PAW double counting = 62279.81478094 -60661.30479823
entropy T*S EENTRO = -0.00068577
eigenvalues EBANDS = -2316.49806927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.90960257 eV
energy without entropy = -375.90891679 energy(sigma->0) = -375.90937398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10110
total energy-change (2. order) : 0.1509728E+01 (-0.1298258E+00)
number of electron 674.0000009 magnetization 53.9640409
augmentation part 200.9137595 magnetization 38.2041426
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.315918 electrons x Angstroem
Tr[quadrupol] -14409.886409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002920 eV
added-field ion interaction 8.402468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16802E+01 rms(broyden)= 0.16801E+01
rms(prec ) = 0.20553E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6159
2.1354 0.7063 0.7063 0.6195 0.4109 0.4109 0.1284 0.2301 0.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.05177335
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400479.73244946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.14071336
PAW double counting = 62289.23693589 -60670.86288834
entropy T*S EENTRO = -0.01301035
eigenvalues EBANDS = -2368.08424988
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.39987426 eV
energy without entropy = -374.38686390 energy(sigma->0) = -374.39553747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10454
total energy-change (2. order) :-0.2314279E+01 (-0.1225132E+00)
number of electron 674.0000009 magnetization 52.2336848
augmentation part 201.0293086 magnetization 36.4259499
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.374661 electrons x Angstroem
Tr[quadrupol] -14404.847300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004107 eV
added-field ion interaction 8.847021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11870E+01 rms(broyden)= 0.11869E+01
rms(prec ) = 0.12700E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6207
2.1129 0.8585 0.8585 0.5446 0.5446 0.3649 0.3649 0.1285 0.2326 0.1974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.49514027
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400379.38877928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.24855127
PAW double counting = 62366.91831469 -60749.36065126
entropy T*S EENTRO = -0.00709267
eigenvalues EBANDS = -2467.48293714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.71415295 eV
energy without entropy = -376.70706028 energy(sigma->0) = -376.71178873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10451
total energy-change (2. order) :-0.5039933E+01 (-0.1046688E+00)
number of electron 674.0000009 magnetization 49.4821554
augmentation part 201.0274536 magnetization 34.0387244
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.463820 electrons x Angstroem
Tr[quadrupol] -14403.177865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006294 eV
added-field ion interaction 26.174844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13160E+01 rms(broyden)= 0.13159E+01
rms(prec ) = 0.15732E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6455
1.9598 1.0779 1.0779 0.6739 0.6739 0.3651 0.3651 0.3547 0.1285 0.2386
0.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.82077558
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400343.45580555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.29353133
PAW double counting = 62317.22470654 -60698.45991743
entropy T*S EENTRO = -0.01239226
eigenvalues EBANDS = -2524.02828533
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.75408594 eV
energy without entropy = -381.74169368 energy(sigma->0) = -381.74995518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11245
total energy-change (2. order) :-0.5181501E+01 (-0.1813392E+00)
number of electron 674.0000009 magnetization 47.0298947
augmentation part 200.6568370 magnetization 32.1166244
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.556215 electrons x Angstroem
Tr[quadrupol] -14403.719637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009051 eV
added-field ion interaction 36.367637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99866E+00 rms(broyden)= 0.99863E+00
rms(prec ) = 0.11186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6659
1.7651 1.7651 0.9755 0.6977 0.6977 0.5749 0.3662 0.3662 0.1285 0.2464
0.2244 0.1832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.01081173
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400365.29103334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.22636827
PAW double counting = 62176.60554944 -60554.70968648
entropy T*S EENTRO = -0.00357491
eigenvalues EBANDS = -2517.63732252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.93558662 eV
energy without entropy = -386.93201172 energy(sigma->0) = -386.93439499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10743
total energy-change (2. order) :-0.3845409E+01 (-0.1004191E+00)
number of electron 674.0000009 magnetization 44.7461924
augmentation part 200.4916193 magnetization 30.2684936
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.653049 electrons x Angstroem
Tr[quadrupol] -14403.932062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012477 eV
added-field ion interaction 46.595912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68648E+00 rms(broyden)= 0.68646E+00
rms(prec ) = 0.73164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6712
1.9457 1.9457 0.6748 0.6748 0.8539 0.7253 0.3772 0.3772 0.3666 0.1285
0.2364 0.2364 0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.23566136
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400370.59214796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.58195597
PAW double counting = 62150.48580046 -60527.55068139
entropy T*S EENTRO = -0.00899966
eigenvalues EBANDS = -2524.79588568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.78099572 eV
energy without entropy = -390.77199606 energy(sigma->0) = -390.77799583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10569
total energy-change (2. order) :-0.3342695E+01 (-0.5597362E-01)
number of electron 674.0000009 magnetization 41.5233435
augmentation part 200.4827744 magnetization 27.7012872
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.709685 electrons x Angstroem
Tr[quadrupol] -14403.126991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014734 eV
added-field ion interaction 48.519540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66639E+00 rms(broyden)= 0.66639E+00
rms(prec ) = 0.75107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7106
2.1204 2.1204 0.8969 0.8969 0.7114 0.7114 0.6406 0.3798 0.3798 0.1285
0.3146 0.2398 0.2250 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.15703102
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400355.96416220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.20029858
PAW double counting = 62183.02183715 -60560.38430141
entropy T*S EENTRO = -0.01283757
eigenvalues EBANDS = -2542.00485795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.12369119 eV
energy without entropy = -394.11085362 energy(sigma->0) = -394.11941200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11527
total energy-change (2. order) :-0.3665029E+01 (-0.1049222E+00)
number of electron 674.0000009 magnetization 38.0966285
augmentation part 200.4871271 magnetization 25.3949881
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.708053 electrons x Angstroem
Tr[quadrupol] -14402.683914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014667 eV
added-field ion interaction 48.407949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76063E+00 rms(broyden)= 0.76062E+00
rms(prec ) = 0.90931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7311
2.2877 2.2877 1.0738 1.0738 0.7037 0.7037 0.6208 0.3736 0.3736 0.3957
0.1285 0.3016 0.2343 0.2252 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.04550814
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400346.35274943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.74997649
PAW double counting = 62187.77995495 -60565.44628475
entropy T*S EENTRO = -0.01560498
eigenvalues EBANDS = -2552.41282216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.78872056 eV
energy without entropy = -397.77311558 energy(sigma->0) = -397.78351890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11940
total energy-change (2. order) :-0.2947630E+01 (-0.1130489E+00)
number of electron 674.0000009 magnetization 35.1272546
augmentation part 200.4257993 magnetization 23.7413725
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.681533 electrons x Angstroem
Tr[quadrupol] -14402.923483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013589 eV
added-field ion interaction 42.527976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75702E+00 rms(broyden)= 0.75701E+00
rms(prec ) = 0.90629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7499
2.4754 2.4754 1.2172 1.2172 0.6794 0.6794 0.5923 0.5923 0.3738 0.3738
0.1285 0.3262 0.1827 0.2337 0.2337 0.2173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.16661272
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400355.75594861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.77157398
PAW double counting = 62156.14809718 -60533.76262897
entropy T*S EENTRO = -0.01654812
eigenvalues EBANDS = -2538.15080992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.73635056 eV
energy without entropy = -400.71980244 energy(sigma->0) = -400.73083452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11631
total energy-change (2. order) :-0.2448497E+01 (-0.7825217E-01)
number of electron 674.0000009 magnetization 29.1363500
augmentation part 200.3181764 magnetization 18.8864577
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.602105 electrons x Angstroem
Tr[quadrupol] -14403.799619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010606 eV
added-field ion interaction 35.775176 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66579E+00 rms(broyden)= 0.66578E+00
rms(prec ) = 0.79621E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8313
3.7642 2.4400 1.3863 1.3863 0.6820 0.6820 0.6816 0.6816 0.3756 0.3756
0.4119 0.1285 0.2956 0.2389 0.2247 0.1827 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.41679510
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400376.61460203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.94233891
PAW double counting = 62092.63161558 -60469.87392685
entropy T*S EENTRO = -0.01805413
eigenvalues EBANDS = -2511.53231491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.18484715 eV
energy without entropy = -403.16679302 energy(sigma->0) = -403.17882911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13024
total energy-change (2. order) :-0.4304589E+01 (-0.2207463E+00)
number of electron 674.0000009 magnetization 26.1430639
augmentation part 200.0791330 magnetization 18.3667682
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.352535 electrons x Angstroem
Tr[quadrupol] -14406.087141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003636 eV
added-field ion interaction 16.739195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63588E+00 rms(broyden)= 0.63586E+00
rms(prec ) = 0.75906E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8487
4.4002 2.5180 1.4266 1.4266 0.6873 0.6873 0.6711 0.6711 0.5038 0.3757
0.3757 0.1285 0.2941 0.2785 0.2295 0.2295 0.1826 0.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.38778410
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400428.99656635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.69453756
PAW double counting = 61944.57011158 -60320.95586701
entropy T*S EENTRO = -0.02319976
eigenvalues EBANDS = -2442.02953778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.48943647 eV
energy without entropy = -407.46623671 energy(sigma->0) = -407.48170322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11675
total energy-change (2. order) :-0.1987139E+01 (-0.5369858E-01)
number of electron 674.0000009 magnetization 24.9916102
augmentation part 199.9785312 magnetization 18.6135000
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.175991 electrons x Angstroem
Tr[quadrupol] -14407.610660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000906 eV
added-field ion interaction 7.306267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62741E+00 rms(broyden)= 0.62740E+00
rms(prec ) = 0.75516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8049
4.4040 2.5201 1.4272 1.4272 0.6873 0.6873 0.6704 0.6704 0.5040 0.3757
0.3757 0.1285 0.2933 0.2784 0.2294 0.2294 0.1826 0.1915 0.0101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.95758661
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400458.80694746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.09328792
PAW double counting = 61864.94594371 -60240.96444010
entropy T*S EENTRO = -0.02235460
eigenvalues EBANDS = -2403.54295249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.47657523 eV
energy without entropy = -409.45422063 energy(sigma->0) = -409.46912370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10667
total energy-change (2. order) :-0.5199000E+00 (-0.9294768E-02)
number of electron 674.0000009 magnetization 24.1650982
augmentation part 199.9562487 magnetization 18.3131333
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.134414 electrons x Angstroem
Tr[quadrupol] -14408.683537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000529 eV
added-field ion interaction 10.793718 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58750E+00 rms(broyden)= 0.58750E+00
rms(prec ) = 0.69672E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7817
4.3926 2.5137 1.4246 1.4246 0.6876 0.6876 0.6728 0.6728 0.5146 0.3758
0.3758 0.2103 0.1285 0.2896 0.2896 0.2295 0.2295 0.1825 0.1927 0.1400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.44541468
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400471.24533164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.64594198
PAW double counting = 61835.80323437 -60211.73622381
entropy T*S EENTRO = -0.02335000
eigenvalues EBANDS = -2394.74946201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.99647524 eV
energy without entropy = -409.97312524 energy(sigma->0) = -409.98869191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10668
total energy-change (2. order) :-0.4589397E+00 (-0.4240655E-02)
number of electron 674.0000009 magnetization 23.1243668
augmentation part 199.9440473 magnetization 17.6846449
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.116189 electrons x Angstroem
Tr[quadrupol] -14409.311185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000395 eV
added-field ion interaction 11.756885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57481E+00 rms(broyden)= 0.57481E+00
rms(prec ) = 0.67057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7764
4.3724 2.5023 1.4191 1.4191 0.6237 0.6886 0.6886 0.6724 0.6724 0.5314
0.3760 0.3760 0.1285 0.2853 0.2853 0.2171 0.2171 0.2282 0.2282 0.1826
0.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.40871566
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400479.27961746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.22375414
PAW double counting = 61819.38279074 -60195.30524240
entropy T*S EENTRO = -0.02284564
eigenvalues EBANDS = -2387.72627114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.45541492 eV
energy without entropy = -410.43256928 energy(sigma->0) = -410.44779971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11019
total energy-change (2. order) :-0.5360533E+00 (-0.4337480E-02)
number of electron 674.0000009 magnetization 23.9481744
augmentation part 199.9319469 magnetization 19.0149419
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.004724 electrons x Angstroem
Tr[quadrupol] -14409.516998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.266586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62392E+00 rms(broyden)= 0.62392E+00
rms(prec ) = 0.75034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7846
4.3395 2.4843 1.4106 1.4106 1.2082 0.6903 0.6903 0.6658 0.6658 0.4911
0.3745 0.3745 0.3905 0.3905 0.1285 0.2967 0.2616 0.2296 0.2296 0.1826
0.1906 0.1555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.91881081
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400487.67604465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.79551381
PAW double counting = 61800.83011092 -60176.75481946
entropy T*S EENTRO = -0.01860103
eigenvalues EBANDS = -2367.94973979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.99146821 eV
energy without entropy = -410.97286718 energy(sigma->0) = -410.98526786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10283
total energy-change (2. order) : 0.5078327E+00 (-0.1398587E-02)
number of electron 674.0000009 magnetization 26.5669006
augmentation part 199.9457315 magnetization 21.2067809
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.067005 electrons x Angstroem
Tr[quadrupol] -14409.083749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction 5.780470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62633E+00 rms(broyden)= 0.62633E+00
rms(prec ) = 0.75560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8801
4.4730 2.9588 2.4907 1.4070 1.4070 0.7705 0.7705 0.6844 0.6844 0.6632
0.6632 0.5095 0.3753 0.3753 0.1285 0.3147 0.3147 0.2428 0.2428 0.2245
0.1827 0.1900 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.43256437
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400480.39177735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.28360647
PAW double counting = 61813.89473403 -60189.85169334
entropy T*S EENTRO = -0.02006034
eigenvalues EBANDS = -2380.69431051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.48363549 eV
energy without entropy = -410.46357514 energy(sigma->0) = -410.47694871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13217
total energy-change (2. order) : 0.5345157E+00 (-0.1080032E-01)
number of electron 674.0000009 magnetization 30.3197900
augmentation part 199.9847071 magnetization 23.5894351
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.148409 electrons x Angstroem
Tr[quadrupol] -14407.829506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000644 eV
added-field ion interaction 15.459945 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75539E+00 rms(broyden)= 0.75539E+00
rms(prec ) = 0.96241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0247
5.9763 4.9444 2.5508 1.4307 1.4307 0.9659 0.9659 0.6843 0.6843 0.6546
0.6546 0.5925 0.3753 0.3753 0.1285 0.3226 0.3226 0.2833 0.2473 0.2370
0.2253 0.1827 0.1901 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.11152590
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400458.94501734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.05608051
PAW double counting = 61832.26993555 -60208.27048284
entropy T*S EENTRO = -0.01997435
eigenvalues EBANDS = -2412.01448843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.94911982 eV
energy without entropy = -409.92914547 energy(sigma->0) = -409.94246170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14258
total energy-change (2. order) : 0.1109169E+01 (-0.1363042E-01)
number of electron 674.0000009 magnetization 32.4870102
augmentation part 199.9997724 magnetization 23.8473192
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.160042 electrons x Angstroem
Tr[quadrupol] -14406.029915
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000749 eV
added-field ion interaction 10.941740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85415E+00 rms(broyden)= 0.85415E+00
rms(prec ) = 0.11177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0764
7.9037 4.9742 2.5759 1.4434 1.4434 0.9955 0.9955 0.6838 0.6838 0.6693
0.6693 0.5890 0.3753 0.3753 0.3362 0.3362 0.1285 0.2950 0.2513 0.2358
0.2256 0.1913 0.1830 0.1830 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.59321635
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400442.19152895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.62199935
PAW double counting = 61849.41843362 -60225.36409812
entropy T*S EENTRO = -0.02286370
eigenvalues EBANDS = -2424.75841034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.83995061 eV
energy without entropy = -408.81708691 energy(sigma->0) = -408.83232937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11821
total energy-change (2. order) : 0.5159686E+00 (-0.3394886E-02)
number of electron 674.0000009 magnetization 25.7190348
augmentation part 199.9860258 magnetization 16.2078536
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.193266 electrons x Angstroem
Tr[quadrupol] -14405.365359
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001093 eV
added-field ion interaction 9.753371 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83456E+00 rms(broyden)= 0.83455E+00
rms(prec ) = 0.10864E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9870
5.5454 5.4998 2.5236 1.4364 1.4364 1.0070 1.0070 0.5978 0.6849 0.6849
0.6417 0.6417 0.6311 0.3753 0.3753 0.3475 0.3475 0.1285 0.2988 0.2488
0.2374 0.2253 0.1827 0.1895 0.1982 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.40450394
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400436.00240993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.26907169
PAW double counting = 61865.01050562 -60240.89917671
entropy T*S EENTRO = -0.01436792
eigenvalues EBANDS = -2429.95540984
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.32398199 eV
energy without entropy = -408.30961406 energy(sigma->0) = -408.31919268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15052
total energy-change (2. order) :-0.2072407E+01 (-0.3183741E-01)
number of electron 674.0000009 magnetization 24.4978794
augmentation part 199.9720097 magnetization 18.2815558
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.031320 electrons x Angstroem
Tr[quadrupol] -14407.352920
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -1.300248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10447E+01 rms(broyden)= 0.10447E+01
rms(prec ) = 0.13645E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9649
5.9548 5.4904 2.5175 1.4378 1.4378 0.9992 0.9992 0.6849 0.6849 0.6448
0.6448 0.6355 0.3753 0.3753 0.3054 0.3054 0.3440 0.3440 0.1285 0.2986
0.2479 0.2379 0.2252 0.1827 0.1892 0.1942 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.35194897
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400463.54383859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.26391941
PAW double counting = 61791.87684913 -60167.78681030
entropy T*S EENTRO = -0.02177695
eigenvalues EBANDS = -2391.39998222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.39638937 eV
energy without entropy = -410.37461243 energy(sigma->0) = -410.38913039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10626
total energy-change (2. order) : 0.7791562E+00 (-0.1081271E-02)
number of electron 674.0000009 magnetization 21.7607147
augmentation part 199.9575364 magnetization 16.0646258
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.061986 electrons x Angstroem
Tr[quadrupol] -14407.704435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000112 eV
added-field ion interaction -2.388429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10461E+01 rms(broyden)= 0.10461E+01
rms(prec ) = 0.13719E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9289
5.5472 4.1262 2.5180 1.7706 1.4333 1.4333 1.0079 1.0079 0.6848 0.6848
0.6443 0.6443 0.6286 0.3753 0.3753 0.2918 0.2918 0.3395 0.3395 0.1285
0.2978 0.2470 0.2383 0.2252 0.1683 0.1827 0.1909 0.1861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.26368447
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400468.81528475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.01548354
PAW double counting = 61777.59104853 -60153.44140383
entropy T*S EENTRO = -0.01203952
eigenvalues EBANDS = -2385.08202277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.61723314 eV
energy without entropy = -409.60519362 energy(sigma->0) = -409.61321997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11789
total energy-change (2. order) :-0.1961057E+00 (-0.2898682E-02)
number of electron 674.0000009 magnetization 6.4736408
augmentation part 199.9382192 magnetization 1.7031090
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.114122 electrons x Angstroem
Tr[quadrupol] -14408.559904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000381 eV
added-field ion interaction -4.056803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10328E+01 rms(broyden)= 0.10328E+01
rms(prec ) = 0.13641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1002
7.9708 4.3928 4.3928 2.3453 1.4190 1.4190 0.9261 0.9261 0.6832 0.6832
0.7318 0.6504 0.6504 0.5846 0.5846 0.3752 0.3752 0.3478 0.3478 0.1285
0.2991 0.2512 0.2249 0.2385 0.2385 0.1902 0.1827 0.1682 0.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.59504123
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400479.36155343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.74661767
PAW double counting = 61752.11486850 -60127.83210883
entropy T*S EENTRO = 0.00148406
eigenvalues EBANDS = -2372.94098927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.81333888 eV
energy without entropy = -409.81482294 energy(sigma->0) = -409.81383357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17074
total energy-change (2. order) :-0.1818765E+01 (-0.9038092E-01)
number of electron 674.0000009 magnetization 7.4017086
augmentation part 199.9009049 magnetization 6.6599104
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.419228 electrons x Angstroem
Tr[quadrupol] -14414.236650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005142 eV
added-field ion interaction -12.401014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74858E+00 rms(broyden)= 0.74856E+00
rms(prec ) = 0.97849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1133
10.0898 3.7442 3.7442 2.2506 1.5050 1.5050 0.7803 0.7803 0.8134 0.8134
0.6881 0.6881 0.7233 0.6575 0.6575 0.3752 0.3752 0.4583 0.3629 0.1285
0.3024 0.2956 0.2422 0.2422 0.2248 0.2321 0.1903 0.1827 0.1681 0.1786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.24607023
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400547.97227052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.68819957
PAW double counting = 61639.43982395 -60015.10411913
entropy T*S EENTRO = 0.00362894
eigenvalues EBANDS = -2295.79673811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.63210389 eV
energy without entropy = -411.63573283 energy(sigma->0) = -411.63331353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15734
total energy-change (2. order) :-0.1511205E+01 (-0.2811566E-01)
number of electron 674.0000009 magnetization 8.3491109
augmentation part 199.8838772 magnetization 7.3162314
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.481643 electrons x Angstroem
Tr[quadrupol] -14415.541195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006787 eV
added-field ion interaction -12.810248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55675E+00 rms(broyden)= 0.55674E+00
rms(prec ) = 0.70261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1239
10.9167 3.6921 3.6921 2.2098 1.5504 1.5504 0.9129 0.9129 0.9037 0.9037
0.6864 0.6864 0.6243 0.6243 0.6178 0.5461 0.3752 0.3752 0.3735 0.1285
0.3141 0.3141 0.2831 0.2434 0.2401 0.2254 0.2197 0.1902 0.1827 0.1681
0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.83519122
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400566.18206364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.11366707
PAW double counting = 61665.67139610 -60041.77832953
entropy T*S EENTRO = 0.00444654
eigenvalues EBANDS = -2276.67091765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.14330871 eV
energy without entropy = -413.14775525 energy(sigma->0) = -413.14479089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14882
total energy-change (2. order) :-0.8742942E+00 (-0.1264793E-01)
number of electron 674.0000009 magnetization 5.5409975
augmentation part 199.8778133 magnetization 4.3799777
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.499127 electrons x Angstroem
Tr[quadrupol] -14416.122586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007288 eV
added-field ion interaction -11.786080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46381E+00 rms(broyden)= 0.46380E+00
rms(prec ) = 0.54902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1916
13.1679 3.7715 3.7715 2.1248 1.6183 1.6183 1.0193 1.0193 1.0418 1.0418
0.6853 0.6853 0.6131 0.6131 0.5882 0.5882 0.4876 0.3752 0.3752 0.3535
0.1285 0.3173 0.2942 0.2449 0.2248 0.2387 0.2344 0.1902 0.1827 0.1783
0.1680 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.85885708
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400571.62234039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19922663
PAW double counting = 61688.95574688 -60065.37930525
entropy T*S EENTRO = 0.01041905
eigenvalues EBANDS = -2271.90350807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01760287 eV
energy without entropy = -414.02802192 energy(sigma->0) = -414.02107589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15070
total energy-change (2. order) :-0.1064631E+01 (-0.1633034E-01)
number of electron 674.0000009 magnetization 3.2388260
augmentation part 199.9199551 magnetization 2.4904921
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.567131 electrons x Angstroem
Tr[quadrupol] -14418.046155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009410 eV
added-field ion interaction -11.699764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26843E+00 rms(broyden)= 0.26842E+00
rms(prec ) = 0.28592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2432
15.5461 3.6516 3.6516 1.9845 1.7514 1.7514 1.0292 1.0292 1.0985 1.0985
0.6850 0.6850 0.6418 0.6418 0.6039 0.5685 0.5685 0.3752 0.3752 0.3682
0.3682 0.1285 0.3025 0.2986 0.2445 0.2397 0.2246 0.2295 0.1902 0.1827
0.1784 0.1681 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.94305212
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400585.29782700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.99015161
PAW double counting = 61694.55691843 -60071.49733551
entropy T*S EENTRO = 0.00521948
eigenvalues EBANDS = -2257.64571431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.08223401 eV
energy without entropy = -415.08745348 energy(sigma->0) = -415.08397383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13414
total energy-change (2. order) :-0.8802484E+00 (-0.5906266E-02)
number of electron 674.0000009 magnetization 3.2143425
augmentation part 199.9612126 magnetization 2.9442209
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.624644 electrons x Angstroem
Tr[quadrupol] -14419.295106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011415 eV
added-field ion interaction -12.886254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27118E+00 rms(broyden)= 0.27118E+00
rms(prec ) = 0.31927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2444
16.0916 3.7026 3.7026 1.8829 1.8516 1.8516 1.1286 1.1286 1.0132 1.0132
0.6860 0.6860 0.6808 0.6808 0.6339 0.5735 0.5735 0.3753 0.3753 0.4546
0.3665 0.1285 0.3115 0.3115 0.2832 0.2439 0.2398 0.2247 0.2299 0.1902
0.1827 0.1784 0.1681 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.75455650
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400591.54401632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.01887691
PAW double counting = 61694.39995177 -60071.72040762
entropy T*S EENTRO = 0.00549351
eigenvalues EBANDS = -2249.74023834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96248241 eV
energy without entropy = -415.96797592 energy(sigma->0) = -415.96431358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11977
total energy-change (2. order) :-0.3118085E+00 (-0.2942405E-02)
number of electron 674.0000009 magnetization 3.3842307
augmentation part 199.9860545 magnetization 3.1170203
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.635365 electrons x Angstroem
Tr[quadrupol] -14419.388778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011810 eV
added-field ion interaction -13.107422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25473E+00 rms(broyden)= 0.25473E+00
rms(prec ) = 0.31258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2589
16.5610 3.8207 3.8207 2.0115 2.0115 1.6866 1.2498 1.2498 1.0243 1.0243
0.6869 0.6869 0.7388 0.7388 0.6245 0.6245 0.6322 0.5566 0.3752 0.3752
0.3996 0.3529 0.1285 0.3113 0.2911 0.2577 0.2438 0.2402 0.2246 0.2283
0.1902 0.1827 0.1784 0.1681 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.53299377
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400586.43403798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.65319775
PAW double counting = 61707.06303428 -60084.58856174
entropy T*S EENTRO = 0.00449386
eigenvalues EBANDS = -2254.36871205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.27429092 eV
energy without entropy = -416.27878478 energy(sigma->0) = -416.27578888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12315
total energy-change (2. order) :-0.3185120E+00 (-0.4152366E-02)
number of electron 674.0000009 magnetization 2.9573207
augmentation part 200.0101993 magnetization 2.6349184
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.632432 electrons x Angstroem
Tr[quadrupol] -14418.146285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011701 eV
added-field ion interaction -35.690182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22552E+00 rms(broyden)= 0.22552E+00
rms(prec ) = 0.26750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2800
17.6869 3.7864 3.7864 2.2097 2.2097 1.4124 1.4124 1.4676 1.0412 1.0412
0.6859 0.6859 0.7697 0.7697 0.6380 0.6380 0.5998 0.5998 0.4639 0.3752
0.3752 0.3587 0.1285 0.3187 0.2978 0.2978 0.2439 0.2400 0.2247 0.2291
0.1827 0.1902 0.2037 0.1784 0.1681 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.95034234
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400572.18901562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.24954411
PAW double counting = 61729.81494047 -60107.56089281
entropy T*S EENTRO = 0.00320690
eigenvalues EBANDS = -2245.72422953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59280296 eV
energy without entropy = -416.59600986 energy(sigma->0) = -416.59387193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11846
total energy-change (2. order) :-0.2332511E+00 (-0.2470574E-02)
number of electron 674.0000009 magnetization 1.8950830
augmentation part 200.0434557 magnetization 1.6274566
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.605708 electrons x Angstroem
Tr[quadrupol] -14417.232391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010733 eV
added-field ion interaction -43.218112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18254E+00 rms(broyden)= 0.18253E+00
rms(prec ) = 0.21161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2996
19.1955 3.6166 3.6166 2.3130 2.3130 1.5242 1.5242 1.3988 1.0396 1.0396
0.8237 0.8237 0.6855 0.6855 0.6045 0.6045 0.6088 0.6088 0.5840 0.3752
0.3752 0.3808 0.3521 0.1285 0.3076 0.2950 0.2671 0.2415 0.2415 0.2246
0.2282 0.1902 0.1827 0.1785 0.1681 0.1754 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.42337978
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400553.48186415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89190028
PAW double counting = 61750.10763902 -60128.06876060
entropy T*S EENTRO = 0.00371347
eigenvalues EBANDS = -2256.56536301
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82605403 eV
energy without entropy = -416.82976750 energy(sigma->0) = -416.82729185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10780
total energy-change (2. order) :-0.1032434E+00 (-0.1021789E-02)
number of electron 674.0000009 magnetization 1.1997873
augmentation part 200.0754065 magnetization 1.1220376
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.590718 electrons x Angstroem
Tr[quadrupol] -14416.805549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010209 eV
added-field ion interaction -45.673476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14554E+00 rms(broyden)= 0.14554E+00
rms(prec ) = 0.17280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3124
20.3433 3.4737 3.4737 2.3448 2.3448 1.6115 1.6115 1.3966 1.0329 1.0329
0.9278 0.9278 0.6857 0.6857 0.6717 0.6717 0.5982 0.5982 0.5825 0.3752
0.3752 0.4388 0.3571 0.3449 0.1285 0.3050 0.2916 0.2512 0.2439 0.2397
0.2245 0.2285 0.1902 0.1827 0.1784 0.1681 0.1639 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.96854123
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400539.02567119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68198142
PAW double counting = 61754.85548717 -60132.92811247
entropy T*S EENTRO = 0.00192193
eigenvalues EBANDS = -2268.34674667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92929740 eV
energy without entropy = -416.93121933 energy(sigma->0) = -416.92993804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10523
total energy-change (2. order) :-0.5686076E-01 (-0.7227522E-03)
number of electron 674.0000009 magnetization 1.3659423
augmentation part 200.1052698 magnetization 1.4131687
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.567965 electrons x Angstroem
Tr[quadrupol] -14416.407696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009437 eV
added-field ion interaction -43.914294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12571E+00 rms(broyden)= 0.12571E+00
rms(prec ) = 0.15071E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3078
20.6652 3.4353 3.4353 2.4605 2.4605 1.6086 1.6086 1.3685 1.0421 1.0421
1.0294 1.0294 0.6860 0.6860 0.7075 0.7075 0.6026 0.6026 0.5330 0.5330
0.3752 0.3752 0.3924 0.3586 0.1285 0.3084 0.2992 0.2929 0.2469 0.2401
0.2401 0.2245 0.2269 0.1902 0.1827 0.1784 0.1637 0.1682 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.72849399
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400522.94772929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53128728
PAW double counting = 61758.55054536 -60136.69689459
entropy T*S EENTRO = 0.00237086
eigenvalues EBANDS = -2286.01753294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98615816 eV
energy without entropy = -416.98852901 energy(sigma->0) = -416.98694844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.7338825E-01 (-0.6658295E-03)
number of electron 674.0000009 magnetization 1.8229359
augmentation part 200.1301114 magnetization 1.8092745
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.521247 electrons x Angstroem
Tr[quadrupol] -14415.647207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007949 eV
added-field ion interaction -40.302070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10177E+00 rms(broyden)= 0.10176E+00
rms(prec ) = 0.12167E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3078
20.7644 3.4267 3.4267 2.6209 2.6209 1.5892 1.5892 1.3324 1.0529 1.0529
1.1588 1.1588 0.6861 0.6861 0.7800 0.7800 0.6062 0.6062 0.5711 0.5711
0.5151 0.3752 0.3752 0.3717 0.3531 0.1285 0.3085 0.2965 0.2795 0.2439
0.2395 0.2395 0.2245 0.2278 0.1902 0.1827 0.1784 0.1638 0.1682 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.34220650
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400500.58371838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36301852
PAW double counting = 61771.81536948 -60150.05531410
entropy T*S EENTRO = 0.00198488
eigenvalues EBANDS = -2311.80639449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05954641 eV
energy without entropy = -417.06153129 energy(sigma->0) = -417.06020804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11380
total energy-change (2. order) :-0.8513287E-01 (-0.8457055E-03)
number of electron 674.0000009 magnetization 2.1184219
augmentation part 200.1473706 magnetization 1.9699563
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.467079 electrons x Angstroem
Tr[quadrupol] -14414.697417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006382 eV
added-field ion interaction -34.720276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78602E-01 rms(broyden)= 0.78599E-01
rms(prec ) = 0.86013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3019
20.9088 3.4042 3.4042 2.6770 2.6770 1.6872 1.6872 1.3301 1.2468 1.2468
1.0476 1.0476 0.8196 0.8196 0.6859 0.6859 0.6088 0.6088 0.5903 0.5903
0.5189 0.3752 0.3752 0.3780 0.3632 0.3632 0.1285 0.3062 0.2940 0.2751
0.2448 0.2393 0.2393 0.2244 0.2272 0.1902 0.1827 0.1784 0.1638 0.1682
0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.92556700
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400473.85177523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18341162
PAW double counting = 61782.99472788 -60161.28625462
entropy T*S EENTRO = 0.00174163
eigenvalues EBANDS = -2343.97539876
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14467929 eV
energy without entropy = -417.14642092 energy(sigma->0) = -417.14525983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11491
total energy-change (2. order) :-0.8940511E-01 (-0.7846321E-03)
number of electron 674.0000009 magnetization 1.8118895
augmentation part 200.1669334 magnetization 1.5514376
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.404486 electrons x Angstroem
Tr[quadrupol] -14413.591663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004786 eV
added-field ion interaction -27.653823 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70821E-01 rms(broyden)= 0.70819E-01
rms(prec ) = 0.74771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3084
21.1476 3.3551 3.3551 2.4935 2.4935 2.1054 2.1054 1.4474 1.3166 1.3166
1.0470 1.0470 0.8333 0.8333 0.6859 0.6859 0.6527 0.6527 0.5961 0.5961
0.5706 0.5706 0.3752 0.3752 0.3867 0.3576 0.1285 0.3244 0.3063 0.2942
0.2726 0.2444 0.2386 0.2386 0.2245 0.2277 0.1902 0.1827 0.1784 0.1638
0.1682 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.99361555
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400442.56651433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99059475
PAW double counting = 61788.87570891 -60167.19937387
entropy T*S EENTRO = 0.00189098
eigenvalues EBANDS = -2382.19330756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23408439 eV
energy without entropy = -417.23597537 energy(sigma->0) = -417.23471472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10964
total energy-change (2. order) :-0.6464849E-01 (-0.5167907E-03)
number of electron 674.0000009 magnetization 1.3437554
augmentation part 200.1876801 magnetization 1.1041346
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.342203 electrons x Angstroem
Tr[quadrupol] -14412.601516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003426 eV
added-field ion interaction -21.353662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66156E-01 rms(broyden)= 0.66154E-01
rms(prec ) = 0.78382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3300
21.3932 3.3364 3.3364 3.3210 2.7053 2.7053 1.6584 1.6584 1.3498 1.3498
1.0484 1.0484 0.8543 0.8543 0.6859 0.6859 0.6895 0.6895 0.5991 0.5991
0.5917 0.5917 0.3752 0.3752 0.4327 0.3592 0.3592 0.1285 0.3140 0.3066
0.2909 0.2710 0.2443 0.2389 0.2389 0.2245 0.2276 0.1902 0.1827 0.1784
0.1638 0.1682 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.29513722
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400415.64489436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84354640
PAW double counting = 61787.57741277 -60165.92395788
entropy T*S EENTRO = 0.00152623
eigenvalues EBANDS = -2415.31080446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29873289 eV
energy without entropy = -417.30025912 energy(sigma->0) = -417.29924163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11687
total energy-change (2. order) : 0.6492984E-01 (-0.7497254E-03)
number of electron 674.0000009 magnetization 1.1912272
augmentation part 200.2124214 magnetization 1.0047017
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.251391 electrons x Angstroem
Tr[quadrupol] -14411.342296
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001849 eV
added-field ion interaction -12.686694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62495E-01 rms(broyden)= 0.62493E-01
rms(prec ) = 0.76386E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3425
21.4705 4.3718 3.3400 3.3400 2.7213 2.7213 1.8845 1.4881 1.3759 1.3759
1.0443 1.0443 0.8307 0.8307 0.6859 0.6859 0.7312 0.7312 0.6063 0.6063
0.6309 0.6309 0.5841 0.3752 0.3752 0.3810 0.3651 0.1285 0.3357 0.3108
0.2945 0.2803 0.2648 0.2446 0.2387 0.2387 0.2245 0.2275 0.1902 0.1827
0.1784 0.1638 0.1682 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.96368295
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400381.28176051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81336860
PAW double counting = 61790.51856743 -60168.92147777
entropy T*S EENTRO = 0.00140518
eigenvalues EBANDS = -2458.19089011
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23380304 eV
energy without entropy = -417.23520822 energy(sigma->0) = -417.23427144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11239
total energy-change (2. order) :-0.1830233E-01 (-0.4587754E-03)
number of electron 674.0000009 magnetization 0.5683851
augmentation part 200.2224828 magnetization 0.3911908
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.187182 electrons x Angstroem
Tr[quadrupol] -14410.456382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001025 eV
added-field ion interaction -7.212394 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52150E-01 rms(broyden)= 0.52148E-01
rms(prec ) = 0.58492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3352
21.8150 3.2399 3.2399 3.3884 2.4374 2.4374 1.4299 1.4299 1.0498 1.0498
0.8136 0.8136 0.8943 0.8943 0.5656 0.5656 0.5975 0.5975 0.5044 0.5044
0.4444 0.1286 0.3804 0.3616 0.3616 0.3320 0.3139 0.2940 0.1639 0.1684
0.1754 0.1790 0.1913 0.1851 0.2740 0.2230 0.2291 0.2467 0.2508 0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.43880680
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400358.64747490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74663010
PAW double counting = 61800.66119746 -60179.12998150
entropy T*S EENTRO = 0.00107737
eigenvalues EBANDS = -2486.18566189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25210538 eV
energy without entropy = -417.25318275 energy(sigma->0) = -417.25246450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11965
total energy-change (2. order) :-0.1866923E+00 (-0.9093563E-03)
number of electron 674.0000009 magnetization 0.4561533
augmentation part 200.2096561 magnetization 0.4376052
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.243546 electrons x Angstroem
Tr[quadrupol] -14411.237356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001735 eV
added-field ion interaction -9.384176 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29200E-01 rms(broyden)= 0.29196E-01
rms(prec ) = 0.34383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3462
21.6003 4.1773 3.2140 3.2140 2.5400 2.5400 1.5271 1.5271 1.0356 1.0356
1.0534 1.0534 0.8354 0.8354 0.5659 0.5659 0.6301 0.6301 0.5076 0.5076
0.5338 0.4422 0.3817 0.1285 0.3394 0.3394 0.3207 0.3056 0.2930 0.1639
0.1684 0.1747 0.1794 0.1855 0.1912 0.2721 0.2224 0.2291 0.2470 0.2431
0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.26631382
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400375.36095219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60789412
PAW double counting = 61796.90704117 -60175.35715978
entropy T*S EENTRO = 0.00107475
eigenvalues EBANDS = -2467.36631079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43879771 eV
energy without entropy = -417.43987247 energy(sigma->0) = -417.43915597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11546
total energy-change (2. order) :-0.8938972E-01 (-0.6905975E-03)
number of electron 674.0000009 magnetization 0.1612115
augmentation part 200.2054135 magnetization 0.1447652
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.214854 electrons x Angstroem
Tr[quadrupol] -14410.557042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001350 eV
added-field ion interaction -8.278632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32126E-01 rms(broyden)= 0.32125E-01
rms(prec ) = 0.41248E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3532
21.8059 4.8994 3.2342 3.2342 2.5784 2.1457 1.6604 1.6604 1.0346 1.0346
1.1345 1.1345 0.8209 0.8209 0.7085 0.5641 0.5641 0.5115 0.5115 0.6090
0.5630 0.5630 0.4118 0.1292 0.3808 0.3442 0.3442 0.1639 0.1684 0.1747
0.1794 0.1856 0.1912 0.3171 0.3081 0.2927 0.2723 0.2224 0.2472 0.2290
0.2422 0.2380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.37224318
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400362.17930932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51236031
PAW double counting = 61800.70227158 -60179.12098012
entropy T*S EENTRO = 0.00120671
eigenvalues EBANDS = -2481.67928095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52818743 eV
energy without entropy = -417.52939414 energy(sigma->0) = -417.52858967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.3821877E-01 (-0.1976297E-03)
number of electron 674.0000009 magnetization -0.1106784
augmentation part 200.2030597 magnetization -0.0820327
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.208542 electrons x Angstroem
Tr[quadrupol] -14410.250264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001272 eV
added-field ion interaction -8.035448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23757E-01 rms(broyden)= 0.23757E-01
rms(prec ) = 0.29992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3723
22.0283 5.7389 3.2423 3.2423 2.7727 1.9068 1.9068 1.5506 1.5506 1.0402
1.0402 0.9853 0.9853 0.8133 0.8133 0.5654 0.5654 0.6174 0.6174 0.5709
0.5057 0.5057 0.4407 0.3836 0.3813 0.1352 0.3445 0.3344 0.3154 0.2997
0.2936 0.1639 0.1916 0.1864 0.1797 0.1752 0.1683 0.2717 0.2222 0.2473
0.2291 0.2412 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.61550524
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400356.41891488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47089657
PAW double counting = 61799.67500147 -60178.06720264
entropy T*S EENTRO = 0.00119155
eigenvalues EBANDS = -2487.70618469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56640620 eV
energy without entropy = -417.56759775 energy(sigma->0) = -417.56680338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11300
total energy-change (2. order) :-0.4216614E-01 (-0.2073159E-03)
number of electron 674.0000009 magnetization -0.0594808
augmentation part 200.2019703 magnetization 0.0079341
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.204912 electrons x Angstroem
Tr[quadrupol] -14409.884232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001228 eV
added-field ion interaction -7.895568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19449E-01 rms(broyden)= 0.19448E-01
rms(prec ) = 0.20993E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3929
21.9337 7.2192 3.2457 3.2457 2.7293 1.7820 1.7820 1.7347 1.7347 1.0358
1.0358 1.1163 0.8276 0.8276 0.8724 0.7551 0.7114 0.5579 0.5579 0.5205
0.5205 0.5761 0.5761 0.4179 0.3789 0.1338 0.3599 0.3368 0.3368 0.3192
0.1639 0.1914 0.1862 0.1796 0.1752 0.1683 0.3006 0.2916 0.2719 0.2223
0.2473 0.2291 0.2413 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.75542862
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400349.95424254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42218951
PAW double counting = 61800.01567145 -60178.40223547
entropy T*S EENTRO = 0.00124916
eigenvalues EBANDS = -2494.30993425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60857233 eV
energy without entropy = -417.60982149 energy(sigma->0) = -417.60898872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11243
total energy-change (2. order) :-0.4850003E-01 (-0.1284032E-03)
number of electron 674.0000009 magnetization -0.1169190
augmentation part 200.2010863 magnetization -0.0743048
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.200824 electrons x Angstroem
Tr[quadrupol] -14409.564352
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001180 eV
added-field ion interaction -7.738066 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13188E-01 rms(broyden)= 0.13188E-01
rms(prec ) = 0.13691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2844
17.6699 5.1711 3.0505 3.0505 2.3908 2.3908 1.9357 1.0361 1.0361 1.1100
1.1100 0.8258 0.8258 0.7636 0.7636 0.6217 0.6217 0.5938 0.5938 0.4874
0.4874 0.4065 0.4065 0.1256 0.3615 0.3249 0.1634 0.1688 0.1725 0.1794
0.1911 0.2102 0.3024 0.3024 0.2877 0.2733 0.2541 0.2291 0.2413 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.91297957
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400344.60513939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36926466
PAW double counting = 61802.73086132 -60181.13280847
entropy T*S EENTRO = 0.00118577
eigenvalues EBANDS = -2499.79671701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65707236 eV
energy without entropy = -417.65825813 energy(sigma->0) = -417.65746762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10639
total energy-change (2. order) :-0.3021916E-01 (-0.3672646E-04)
number of electron 674.0000009 magnetization -0.0540037
augmentation part 200.2010292 magnetization -0.0054535
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.208929 electrons x Angstroem
Tr[quadrupol] -14409.510712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001277 eV
added-field ion interaction -8.050340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13770E-01 rms(broyden)= 0.13770E-01
rms(prec ) = 0.16822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3103
18.5721 5.3832 3.0392 3.0392 2.4989 2.4989 2.0261 1.2306 1.2306 1.0173
1.0173 0.9144 0.9144 0.7626 0.7626 0.6765 0.6765 0.6113 0.6113 0.5016
0.5016 0.4767 0.4095 0.1219 0.3736 0.3397 0.1635 0.1687 0.1726 0.1911
0.1793 0.2088 0.3141 0.3042 0.2926 0.2846 0.2732 0.2544 0.2286 0.2380
0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.60060878
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400344.29984640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34370021
PAW double counting = 61802.25782632 -60180.65392047
entropy T*S EENTRO = 0.00113332
eigenvalues EBANDS = -2499.80009447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68729152 eV
energy without entropy = -417.68842485 energy(sigma->0) = -417.68766930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10627
total energy-change (2. order) :-0.3439484E-01 (-0.2174206E-04)
number of electron 674.0000009 magnetization -0.0140743
augmentation part 200.2009153 magnetization 0.0139246
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.211432 electrons x Angstroem
Tr[quadrupol] -14409.433801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001308 eV
added-field ion interaction -8.146796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94987E-02 rms(broyden)= 0.94985E-02
rms(prec ) = 0.12042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3200
18.7594 5.9152 3.0649 3.0649 2.4736 2.4736 2.1808 1.3243 1.3243 1.0057
1.0057 0.9823 0.9823 0.8206 0.8206 0.6685 0.6685 0.5997 0.5997 0.5551
0.4862 0.4862 0.4449 0.3939 0.1283 0.3725 0.3342 0.1632 0.1686 0.1728
0.1803 0.1898 0.2106 0.3135 0.3050 0.2902 0.2815 0.2723 0.2273 0.2495
0.2411 0.2383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.50412122
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400343.47640126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31178754
PAW double counting = 61802.04137013 -60180.43686352
entropy T*S EENTRO = 0.00104739
eigenvalues EBANDS = -2500.53004905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72168637 eV
energy without entropy = -417.72273376 energy(sigma->0) = -417.72203550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10085
total energy-change (2. order) :-0.3046831E-01 (-0.1325574E-04)
number of electron 674.0000009 magnetization 0.0482960
augmentation part 200.2006569 magnetization 0.0616720
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.213829 electrons x Angstroem
Tr[quadrupol] -14409.378615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001338 eV
added-field ion interaction -8.239134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80094E-02 rms(broyden)= 0.80092E-02
rms(prec ) = 0.10605E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3433
18.7626 7.1912 3.0873 3.0873 2.4975 2.4015 2.4015 1.3576 1.3576 1.0431
1.0431 1.0621 1.0621 0.8771 0.8771 0.6727 0.6727 0.6248 0.5835 0.5835
0.4932 0.4932 0.4876 0.3980 0.1296 0.3764 0.3458 0.1633 0.1686 0.1724
0.1799 0.1897 0.2103 0.3202 0.3043 0.3006 0.2877 0.2736 0.2271 0.2499
0.2410 0.2384 0.2665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.41175379
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400342.86663393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28359446
PAW double counting = 61801.27159193 -60179.66113991
entropy T*S EENTRO = 0.00107594
eigenvalues EBANDS = -2501.05569815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75215468 eV
energy without entropy = -417.75323062 energy(sigma->0) = -417.75251332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10340
total energy-change (2. order) :-0.2516746E-01 (-0.1458068E-04)
number of electron 674.0000009 magnetization 0.0330826
augmentation part 200.2003126 magnetization 0.0269326
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.216995 electrons x Angstroem
Tr[quadrupol] -14409.331756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001378 eV
added-field ion interaction -8.361129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62420E-02 rms(broyden)= 0.62417E-02
rms(prec ) = 0.82211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3466
18.7734 7.8289 3.1070 3.1070 2.5343 2.4497 2.4497 1.3363 1.3363 1.0423
1.0423 1.1276 1.1276 0.9079 0.9079 0.6890 0.6890 0.6470 0.5860 0.5860
0.5484 0.4881 0.4881 0.4206 0.4024 0.1299 0.3773 0.3420 0.1632 0.1686
0.1721 0.1799 0.1897 0.2102 0.3193 0.3051 0.2967 0.2885 0.2726 0.2270
0.2563 0.2492 0.2411 0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.28971848
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400342.46288524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26076123
PAW double counting = 61800.70768558 -60179.09090596
entropy T*S EENTRO = 0.00102524
eigenvalues EBANDS = -2501.34602264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77732214 eV
energy without entropy = -417.77834737 energy(sigma->0) = -417.77766388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8311
total energy-change (2. order) :-0.4998387E-02 (-0.4062007E-05)
number of electron 674.0000009 magnetization -0.0127066
augmentation part 200.2006111 magnetization -0.0183284
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.220355 electrons x Angstroem
Tr[quadrupol] -14409.372674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001421 eV
added-field ion interaction -7.833140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47614E-02 rms(broyden)= 0.47612E-02
rms(prec ) = 0.64536E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2710
14.1907 7.9488 2.5593 2.5593 2.5779 2.5779 1.9359 1.9359 1.0426 1.0426
1.0110 1.0110 0.8574 0.7508 0.7508 0.6743 0.6357 0.4949 0.4949 0.5164
0.4454 0.1192 0.3934 0.3820 0.3473 0.1905 0.1633 0.1791 0.1726 0.1686
0.3295 0.3113 0.3017 0.2917 0.2721 0.2262 0.2501 0.2480 0.2406 0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.81766480
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400342.72330160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25540166
PAW double counting = 61800.14011474 -60178.52281962
entropy T*S EENTRO = 0.00107485
eigenvalues EBANDS = -2501.61375654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78232052 eV
energy without entropy = -417.78339537 energy(sigma->0) = -417.78267880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7642
total energy-change (2. order) :-0.1643270E-02 (-0.3012813E-05)
number of electron 674.0000009 magnetization -0.0136319
augmentation part 200.2013682 magnetization -0.0104365
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.224498 electrons x Angstroem
Tr[quadrupol] -14409.451778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001474 eV
added-field ion interaction -7.310596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28342E-02 rms(broyden)= 0.28339E-02
rms(prec ) = 0.32770E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2692
14.2020 8.4264 2.5486 2.5486 2.6052 2.6052 1.8742 1.8742 1.0451 1.0451
1.1033 1.1033 0.8242 0.8242 0.7465 0.6809 0.6809 0.6152 0.4852 0.4852
0.5159 0.4178 0.1136 0.3935 0.3780 0.3443 0.1902 0.1633 0.1795 0.1728
0.1685 0.3241 0.3048 0.2973 0.2799 0.2722 0.2262 0.2500 0.2441 0.2407
0.2383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.34015541
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400343.61206264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25341700
PAW double counting = 61799.48919689 -60177.87435478
entropy T*S EENTRO = 0.00110492
eigenvalues EBANDS = -2501.24472179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78396379 eV
energy without entropy = -417.78506871 energy(sigma->0) = -417.78433210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7188
total energy-change (2. order) :-0.8956936E-03 (-0.1941694E-05)
number of electron 674.0000009 magnetization -0.0207570
augmentation part 200.2011234 magnetization -0.0172387
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.226953 electrons x Angstroem
Tr[quadrupol] -14409.479862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001507 eV
added-field ion interaction -7.390567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20442E-02 rms(broyden)= 0.20439E-02
rms(prec ) = 0.21701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2686
14.3308 8.5328 2.5514 2.5514 2.6026 2.6026 1.8883 1.7139 1.7139 1.0429
1.0429 1.1094 0.8474 0.8474 0.7652 0.7111 0.7111 0.6249 0.5197 0.5197
0.5196 0.1019 0.4178 0.3966 0.3854 0.3614 0.1634 0.1902 0.1790 0.1715
0.1687 0.3353 0.3161 0.3026 0.2976 0.2728 0.2709 0.2262 0.2512 0.2383
0.2411 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.26015110
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400344.31522628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25359704
PAW double counting = 61799.68996113 -60178.07830080
entropy T*S EENTRO = 0.00110913
eigenvalues EBANDS = -2500.45945199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78485949 eV
energy without entropy = -417.78596861 energy(sigma->0) = -417.78522919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7103
total energy-change (2. order) :-0.6812767E-03 (-0.1797716E-05)
number of electron 674.0000009 magnetization 0.0026192
augmentation part 200.2009967 magnetization 0.0079203
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.229968 electrons x Angstroem
Tr[quadrupol] -14409.586742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001547 eV
added-field ion interaction -6.116460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17226E-02 rms(broyden)= 0.17223E-02
rms(prec ) = 0.19211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
14.3880 9.0187 2.5395 2.5395 2.6071 2.6071 1.8472 1.8472 1.5892 1.5892
1.0927 1.0927 0.8737 0.8737 0.7825 0.7275 0.7275 0.6293 0.5480 0.5480
0.5531 0.4783 0.0915 0.4082 0.3869 0.3775 0.3552 0.1897 0.1790 0.1633
0.1688 0.1704 0.3271 0.3092 0.2977 0.2924 0.2716 0.2264 0.2580 0.2515
0.2390 0.2383 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.53421828
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400345.24624313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25445261
PAW double counting = 61799.69673212 -60178.08800124
entropy T*S EENTRO = 0.00111533
eigenvalues EBANDS = -2500.80111592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78554076 eV
energy without entropy = -417.78665609 energy(sigma->0) = -417.78591254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7058
total energy-change (2. order) :-0.6999242E-03 (-0.1526032E-05)
number of electron 674.0000009 magnetization 0.0034341
augmentation part 200.2004567 magnetization 0.0036775
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.232522 electrons x Angstroem
Tr[quadrupol] -14409.221651
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001582 eV
added-field ion interaction -13.815742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10462E-02 rms(broyden)= 0.10457E-02
rms(prec ) = 0.11522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
14.6031 9.2010 2.5400 2.5400 2.8575 2.2994 2.2994 1.9834 1.6923 1.6923
1.0908 1.0908 0.8963 0.8963 0.8800 0.7339 0.7339 0.6423 0.6027 0.5665
0.5246 0.5246 0.0947 0.4142 0.3955 0.3895 0.3590 0.3432 0.1907 0.1633
0.1790 0.1707 0.1688 0.3192 0.3057 0.2971 0.2813 0.2714 0.2168 0.2271
0.2511 0.2383 0.2463 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.83490170
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400345.89498255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25567210
PAW double counting = 61799.88974299 -60178.28265814
entropy T*S EENTRO = 0.00110484
eigenvalues EBANDS = -2492.45332281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78624069 eV
energy without entropy = -417.78734552 energy(sigma->0) = -417.78660897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6650
total energy-change (2. order) :-0.5114796E-03 (-0.8053443E-06)
number of electron 674.0000009 magnetization 0.0125512
augmentation part 200.2005653 magnetization 0.0117857
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.234678 electrons x Angstroem
Tr[quadrupol] -14409.092964
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001611 eV
added-field ion interaction -16.744578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78692E-03 rms(broyden)= 0.78638E-03
rms(prec ) = 0.10695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1291
10.4571 5.8594 1.9333 1.9333 2.6359 2.1826 2.1826 1.6777 1.6777 1.4686
1.0358 1.0358 0.9660 0.7945 0.7945 0.8061 0.5777 0.5777 0.5919 0.5552
0.5015 0.1028 0.4035 0.3801 0.3754 0.1634 0.1685 0.1781 0.1880 0.3428
0.2021 0.3165 0.3016 0.3016 0.2241 0.2708 0.2753 0.2372 0.2451 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.90603655
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400346.33832897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25650392
PAW double counting = 61799.60269115 -60177.99540058
entropy T*S EENTRO = 0.00110319
eigenvalues EBANDS = -2489.08265860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78675217 eV
energy without entropy = -417.78785535 energy(sigma->0) = -417.78711990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5763
total energy-change (2. order) :-0.2436069E-03 (-0.4330908E-06)
number of electron 674.0000009 magnetization 0.0088509
augmentation part 200.2004464 magnetization 0.0059624
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.235031 electrons x Angstroem
Tr[quadrupol] -14409.060729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001616 eV
added-field ion interaction -17.471022 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72527E-03 rms(broyden)= 0.72475E-03
rms(prec ) = 0.77715E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1207
10.4941 5.7946 1.9848 1.9848 2.6354 2.1063 2.1063 1.7806 1.6552 1.6552
1.0386 1.0386 0.9627 0.9340 0.8026 0.8026 0.5976 0.5976 0.5922 0.5647
0.5647 0.1032 0.4169 0.3972 0.3752 0.3456 0.1633 0.1683 0.1782 0.1856
0.1949 0.3175 0.3225 0.3037 0.2924 0.2244 0.2371 0.2421 0.2437 0.2704
0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.17958761
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400346.49065567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25693512
PAW double counting = 61799.66061683 -60178.05341338
entropy T*S EENTRO = 0.00110451
eigenvalues EBANDS = -2488.20447199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78699577 eV
energy without entropy = -417.78810029 energy(sigma->0) = -417.78736394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3943
total energy-change (2. order) :-0.1462931E-03 (-0.1864653E-06)
number of electron 674.0000009 magnetization 0.0033211
augmentation part 200.2004916 magnetization 0.0013232
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.235097 electrons x Angstroem
Tr[quadrupol] -14409.065100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001617 eV
added-field ion interaction -17.475914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62653E-03 rms(broyden)= 0.62593E-03
rms(prec ) = 0.74921E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1218
10.5011 5.7353 2.0034 2.0034 2.6135 2.4663 2.4663 1.5971 1.5971 1.3949
1.3949 0.9975 0.9975 1.0106 0.8008 0.8008 0.6504 0.6504 0.5774 0.5774
0.5572 0.5572 0.0641 0.3927 0.3927 0.3704 0.3469 0.1634 0.1683 0.1769
0.1846 0.1942 0.3209 0.3132 0.3004 0.2250 0.2884 0.2372 0.2432 0.2421
0.2704 0.2720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.17469467
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400346.62687845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25716664
PAW double counting = 61799.61386752 -60178.00656045
entropy T*S EENTRO = 0.00110613
eigenvalues EBANDS = -2488.06383931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78714207 eV
energy without entropy = -417.78824820 energy(sigma->0) = -417.78751078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4355
total energy-change (2. order) :-0.1421056E-03 (-0.1764466E-06)
number of electron 674.0000009 magnetization 0.0029720
augmentation part 200.2005872 magnetization 0.0022800
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.235206 electrons x Angstroem
Tr[quadrupol] -14409.105249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001618 eV
added-field ion interaction -16.782275 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45899E-03 rms(broyden)= 0.45819E-03
rms(prec ) = 0.61599E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1278
10.4896 5.8276 2.9735 2.0216 2.0216 2.6021 2.3247 1.6584 1.6584 1.5181
1.5181 0.9602 0.9602 1.0284 0.8167 0.8167 0.7817 0.6485 0.5895 0.5895
0.5592 0.5592 0.0848 0.4389 0.4073 0.1634 0.1685 0.1815 0.1785 0.1956
0.3734 0.3497 0.3497 0.3168 0.3028 0.3028 0.2253 0.2365 0.2433 0.2415
0.2667 0.2725 0.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.86833154
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400346.76993232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25718805
PAW double counting = 61799.55857132 -60177.95143505
entropy T*S EENTRO = 0.00110831
eigenvalues EBANDS = -2488.61441720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78728417 eV
energy without entropy = -417.78839248 energy(sigma->0) = -417.78765361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3876
total energy-change (2. order) :-0.1036416E-03 (-0.1294505E-06)
number of electron 674.0000009 magnetization 0.0071244
augmentation part 200.2006076 magnetization 0.0063902
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.235269 electrons x Angstroem
Tr[quadrupol] -14409.104737
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001619 eV
added-field ion interaction -16.786783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31856E-03 rms(broyden)= 0.31740E-03
rms(prec ) = 0.35073E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1365
10.4646 5.7575 3.6668 2.1184 2.1184 2.5510 2.2674 1.7525 1.7525 1.5603
1.5603 1.0036 1.0036 0.9876 0.9396 0.7841 0.7841 0.6337 0.6337 0.5679
0.5679 0.5523 0.5523 0.0753 0.4119 0.3944 0.3744 0.3498 0.1635 0.1687
0.1781 0.1781 0.1906 0.2056 0.3305 0.3109 0.2987 0.2987 0.2259 0.2707
0.2726 0.2389 0.2452 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.86382265
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400346.80832472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25717889
PAW double counting = 61799.52346403 -60177.91594486
entropy T*S EENTRO = 0.00110395
eigenvalues EBANDS = -2488.57198895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78738781 eV
energy without entropy = -417.78849177 energy(sigma->0) = -417.78775580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3668
total energy-change (2. order) :-0.7028675E-04 (-0.9475488E-07)
number of electron 674.0000009 magnetization -0.0004317
augmentation part 200.2005504 magnetization -0.0021712
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.235363 electrons x Angstroem
Tr[quadrupol] -14409.141281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001621 eV
added-field ion interaction -16.091253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46999E-03 rms(broyden)= 0.46921E-03
rms(prec ) = 0.55400E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2014
11.5836 7.9792 3.5411 2.2407 2.2697 2.2697 1.6417 1.6417 1.4172 0.8527
0.8527 0.9731 0.8996 0.8996 0.7132 0.7068 0.0560 0.5997 0.5997 0.5176
0.5176 0.4431 0.3938 0.3938 0.3803 0.1636 0.1682 0.1764 0.1958 0.2020
0.3376 0.3207 0.3073 0.2952 0.2724 0.2687 0.2503 0.2344 0.2422 0.2375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.55935202
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400346.89302317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25740227
PAW double counting = 61799.53042371 -60177.92263242
entropy T*S EENTRO = 0.00110479
eigenvalues EBANDS = -2489.18338649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78745810 eV
energy without entropy = -417.78856289 energy(sigma->0) = -417.78782636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3322
total energy-change (2. order) :-0.7452414E-05 (-0.4135330E-07)
number of electron 674.0000009 magnetization -0.0004317
augmentation part 200.2005504 magnetization -0.0021712
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.235314 electrons x Angstroem
Tr[quadrupol] -14409.176784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001620 eV
added-field ion interaction -15.385775 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.26483020
Ewald energy TEWEN = 350402.91266787
-Hartree energ DENC = -400346.90426774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25728805
PAW double counting = 61799.45963131 -60177.85165788
entropy T*S EENTRO = 0.00110534
eigenvalues EBANDS = -2489.87769601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78746555 eV
energy without entropy = -417.78857089 energy(sigma->0) = -417.78783400
--------------------------------------------------------------------------------------------------------
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 -73.7716 2 -73.7665 3 -73.7787 4 -73.7598 5 -73.7752
6 -73.7499 7 -73.7685 8 -73.7712 9 -73.7509 10 -73.7650
11 -73.7630 12 -73.7674 13 -73.7530 14 -73.7571 15 -73.7668
16 -73.7556 17 -74.2846 18 -74.2825 19 -74.2916 20 -74.2794
21 -74.2795 22 -74.2838 23 -74.2811 24 -74.2646 25 -74.2875
26 -74.2935 27 -74.2755 28 -74.2654 29 -74.2970 30 -74.2873
31 -74.2576 32 -74.2939 33 -74.2952 34 -74.2624 35 -74.3057
36 -74.2817 37 -74.2668 38 -74.2799 39 -74.2785 40 -74.2744
41 -74.2814 42 -74.2956 43 -74.2919 44 -74.2761 45 -74.2753
46 -74.2825 47 -74.2835 48 -74.2706 49 -73.9246 50 -73.7346
51 -73.9444 52 -73.7466 53 -73.7707 54 -73.7853 55 -73.7733
56 -73.7924 57 -73.7471 58 -73.7658 59 -73.7778 60 -73.7744
61 -73.8001 62 -73.7551 63 -73.8004 64 -73.7925 65 -40.9223
66 -40.8932 67 -39.8808 68 -40.1977 69 -77.5373 70 -76.8050
71 -76.7175 72 -76.7696 73 -94.9686
E-fermi : -0.1194 XC(G=0): -5.1614 alpha+bet : -5.4066
Fermi energy: -0.1193804196
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6374 1.00000
2 -22.0732 1.00000
3 -21.2058 1.00000
4 -21.1752 1.00000
5 -10.6013 1.00000
6 -9.8137 1.00000
7 -9.7083 1.00000
8 -9.0627 1.00000
9 -8.3540 1.00000
10 -7.8785 1.00000
11 -7.8723 1.00000
12 -7.8690 1.00000
13 -7.8665 1.00000
14 -7.8635 1.00000
15 -7.8591 1.00000
16 -7.3562 1.00000
17 -7.2376 1.00000
18 -7.1881 1.00000
19 -6.9426 1.00000
20 -6.9410 1.00000
21 -6.9360 1.00000
22 -6.8155 1.00000
23 -6.8037 1.00000
24 -6.7969 1.00000
25 -6.7949 1.00000
26 -6.7936 1.00000
27 -6.7876 1.00000
28 -6.7858 1.00000
29 -6.7786 1.00000
30 -6.7771 1.00000
31 -6.7757 1.00000
32 -6.7737 1.00000
33 -6.5688 1.00000
34 -6.3370 1.00000
35 -6.3322 1.00000
36 -6.3275 1.00000
37 -6.0488 1.00000
38 -6.0415 1.00000
39 -6.0365 1.00000
40 -6.0347 1.00000
41 -6.0323 1.00000
42 -6.0288 1.00000
43 -6.0277 1.00000
44 -6.0272 1.00000
45 -6.0237 1.00000
46 -6.0206 1.00000
47 -6.0190 1.00000
48 -6.0175 1.00000
49 -6.0162 1.00000
50 -6.0135 1.00000
51 -6.0131 1.00000
52 -5.9379 1.00000
53 -5.9329 1.00000
54 -5.9321 1.00000
55 -5.8764 1.00000
56 -5.8713 1.00000
57 -5.8645 1.00000
58 -5.8580 1.00000
59 -5.8576 1.00000
60 -5.8534 1.00000
61 -5.7101 1.00000
62 -5.6922 1.00000
63 -5.6786 1.00000
64 -5.6761 1.00000
65 -5.6719 1.00000
66 -5.6699 1.00000
67 -5.5597 1.00000
68 -5.5483 1.00000
69 -5.5434 1.00000
70 -5.5414 1.00000
71 -5.5380 1.00000
72 -5.5362 1.00000
73 -5.4300 1.00000
74 -5.2095 1.00000
75 -5.1981 1.00000
76 -5.1973 1.00000
77 -5.1928 1.00000
78 -5.1915 1.00000
79 -5.1884 1.00000
80 -5.1214 1.00000
81 -5.1036 1.00000
82 -5.1004 1.00000
83 -5.0738 1.00000
84 -5.0347 1.00000
85 -5.0333 1.00000
86 -5.0317 1.00000
87 -5.0270 1.00000
88 -5.0007 1.00000
89 -4.9988 1.00000
90 -4.9982 1.00000
91 -4.9918 1.00000
92 -4.9899 1.00000
93 -4.9857 1.00000
94 -4.9813 1.00000
95 -4.7830 1.00000
96 -4.6194 1.00000
97 -4.5878 1.00000
98 -4.5853 1.00000
99 -4.5832 1.00000
100 -4.5725 1.00000
101 -4.5644 1.00000
102 -4.5420 1.00000
103 -4.5361 1.00000
104 -4.5348 1.00000
105 -4.5306 1.00000
106 -4.5267 1.00000
107 -4.5206 1.00000
108 -4.5185 1.00000
109 -4.5167 1.00000
110 -4.5161 1.00000
111 -4.5084 1.00000
112 -4.5016 1.00000
113 -4.4684 1.00000
114 -4.4005 1.00000
115 -4.3926 1.00000
116 -4.3899 1.00000
117 -4.3828 1.00000
118 -4.3822 1.00000
119 -4.3387 1.00000
120 -4.2570 1.00000
121 -4.1161 1.00000
122 -4.1123 1.00000
123 -4.1060 1.00000
124 -4.1003 1.00000
125 -4.0960 1.00000
126 -4.0910 1.00000
127 -4.0888 1.00000
128 -4.0854 1.00000
129 -4.0702 1.00000
130 -4.0310 1.00000
131 -4.0219 1.00000
132 -4.0183 1.00000
133 -3.9999 1.00000
134 -3.9751 1.00000
135 -3.9516 1.00000
136 -3.9444 1.00000
137 -3.9388 1.00000
138 -3.9340 1.00000
139 -3.9324 1.00000
140 -3.8784 1.00000
141 -3.8174 1.00000
142 -3.8087 1.00000
143 -3.7993 1.00000
144 -3.7978 1.00000
145 -3.7953 1.00000
146 -3.7799 1.00000
147 -3.7758 1.00000
148 -3.7740 1.00000
149 -3.7653 1.00000
150 -3.6636 1.00000
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152 -3.5751 1.00000
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160 -3.4570 1.00000
161 -3.4442 1.00000
162 -3.3308 1.00000
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164 -3.3148 1.00000
165 -3.3128 1.00000
166 -3.3101 1.00000
167 -3.2990 1.00000
168 -3.2423 1.00000
169 -3.2342 1.00000
170 -3.2157 1.00000
171 -3.2139 1.00000
172 -3.2045 1.00000
173 -3.1987 1.00000
174 -3.1957 1.00000
175 -3.1895 1.00000
176 -3.1559 1.00000
177 -3.1454 1.00000
178 -3.1347 1.00000
179 -3.1257 1.00000
180 -3.1199 1.00000
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183 -3.1133 1.00000
184 -3.1122 1.00000
185 -3.1107 1.00000
186 -3.1068 1.00000
187 -3.1053 1.00000
188 -3.1020 1.00000
189 -3.0952 1.00000
190 -3.0918 1.00000
191 -3.0874 1.00000
192 -3.0857 1.00000
193 -3.0781 1.00000
194 -3.0759 1.00000
195 -3.0658 1.00000
196 -2.9873 1.00000
197 -2.9840 1.00000
198 -2.9797 1.00000
199 -2.9723 1.00000
200 -2.9717 1.00000
201 -2.9666 1.00000
202 -2.9392 1.00000
203 -2.9273 1.00000
204 -2.9204 1.00000
205 -2.9029 1.00000
206 -2.8953 1.00000
207 -2.8864 1.00000
208 -2.8512 1.00000
209 -2.8210 1.00000
210 -2.8186 1.00000
211 -2.8123 1.00000
212 -2.7982 1.00000
213 -2.7966 1.00000
214 -2.7870 1.00000
215 -2.7804 1.00000
216 -2.7731 1.00000
217 -2.6900 1.00000
218 -2.6433 1.00000
219 -2.4086 1.00000
220 -2.4056 1.00000
221 -2.4022 1.00000
222 -2.3985 1.00000
223 -2.3930 1.00000
224 -2.3893 1.00000
225 -2.3498 1.00000
226 -2.3466 1.00000
227 -2.3435 1.00000
228 -2.3397 1.00000
229 -2.3383 1.00000
230 -2.3312 1.00000
231 -2.2837 1.00000
232 -2.2777 1.00000
233 -2.2728 1.00000
234 -2.2245 1.00000
235 -2.2145 1.00000
236 -2.2007 1.00000
237 -2.1382 1.00000
238 -2.1367 1.00000
239 -2.1331 1.00000
240 -2.1264 1.00000
241 -2.1244 1.00000
242 -2.1109 1.00000
243 -2.0592 1.00000
244 -2.0571 1.00000
245 -2.0532 1.00000
246 -2.0497 1.00000
247 -2.0160 1.00000
248 -1.9497 1.00000
249 -1.7724 1.00000
250 -1.7631 1.00000
251 -1.7594 1.00000
252 -1.7410 1.00000
253 -1.7383 1.00000
254 -1.7335 1.00000
255 -1.6973 1.00000
256 -1.6918 1.00000
257 -1.6890 1.00000
258 -1.6732 1.00000
259 -1.6700 1.00000
260 -1.6672 1.00000
261 -1.6626 1.00000
262 -1.6570 1.00000
263 -1.6364 1.00000
264 -1.6349 1.00000
265 -1.6302 1.00000
266 -1.6276 1.00000
267 -1.6231 1.00000
268 -1.6167 1.00000
269 -1.4715 1.00000
270 -1.4627 1.00000
271 -1.4615 1.00000
272 -1.4458 1.00000
273 -1.4408 1.00000
274 -1.4368 1.00000
275 -1.4111 1.00000
276 -1.4077 1.00000
277 -1.3936 1.00000
278 -1.3868 1.00000
279 -1.3768 1.00000
280 -1.3586 1.00000
281 -1.3427 1.00000
282 -1.3358 1.00000
283 -1.3340 1.00000
284 -1.3283 1.00000
285 -1.3028 1.00000
286 -1.2969 1.00000
287 -1.2740 1.00000
288 -1.1932 1.00000
289 -1.1862 1.00000
290 -1.1759 1.00000
291 -1.1708 1.00000
292 -1.1699 1.00000
293 -1.1631 1.00000
294 -1.1554 1.00000
295 -1.0708 1.00000
296 -1.0649 1.00000
297 -1.0589 1.00000
298 -0.8882 1.00000
299 -0.8833 1.00000
300 -0.8418 1.00000
301 -0.6782 1.00000
302 -0.6694 1.00000
303 -0.6595 1.00000
304 -0.6505 1.00000
305 -0.6471 1.00000
306 -0.6445 1.00000
307 -0.5929 1.00000
308 -0.5893 1.00000
309 -0.5560 1.00000
310 -0.4665 1.00000
311 -0.4569 1.00000
312 -0.4547 1.00000
313 -0.4483 1.00000
314 -0.4198 1.00000
315 -0.3924 1.00000
316 -0.3405 1.00000
317 -0.3264 1.00000
318 -0.2883 1.00001
319 -0.2560 1.00039
320 -0.2536 1.00049
321 -0.2485 1.00080
322 -0.1465 0.89222
323 -0.1429 0.85285
324 -0.0989 0.18387
325 -0.0944 0.12963
326 -0.0868 0.05812
327 -0.0815 0.02147
328 -0.0788 0.00701
329 -0.0747 -0.01015
330 -0.0746 -0.01059
331 -0.0702 -0.02327
332 -0.0693 -0.02526
333 -0.0676 -0.02842
334 -0.0590 -0.03541
335 -0.0471 -0.03003
336 -0.0128 -0.00511
337 -0.0114 -0.00460
338 -0.0100 -0.00415
339 0.1164 -0.00000
340 0.1325 -0.00000
341 0.1368 -0.00000
342 0.1431 -0.00000
343 0.1627 -0.00000
344 0.1656 -0.00000
345 0.1662 -0.00000
346 0.1744 -0.00000
347 0.1805 -0.00000
348 0.1807 -0.00000
349 0.1823 -0.00000
350 0.1869 -0.00000
351 0.1902 -0.00000
352 0.2336 -0.00000
353 0.2894 -0.00000
354 0.4544 -0.00000
355 0.4617 -0.00000
356 0.4688 -0.00000
357 0.4959 -0.00000
358 0.4963 -0.00000
359 0.4975 -0.00000
360 0.5674 -0.00000
361 0.8261 -0.00000
362 0.8326 -0.00000
363 0.8514 -0.00000
364 0.9015 -0.00000
365 1.9477 0.00000
366 1.9500 0.00000
367 1.9526 0.00000
368 1.9543 0.00000
369 1.9556 0.00000
370 1.9562 0.00000
371 2.1952 0.00000
372 2.2138 0.00000
373 2.2338 0.00000
374 2.2475 0.00000
375 2.2648 0.00000
376 2.2768 0.00000
377 2.2805 0.00000
378 2.2860 0.00000
379 2.4157 0.00000
380 2.4701 0.00000
381 2.4775 0.00000
382 2.4834 0.00000
383 2.4881 0.00000
384 2.5027 0.00000
385 2.5255 0.00000
386 2.6163 0.00000
387 2.6232 0.00000
388 2.6406 0.00000
389 2.9566 0.00000
390 2.9594 0.00000
391 2.9699 0.00000
392 3.5496 0.00000
393 3.5733 0.00000
394 3.5856 0.00000
395 3.5957 0.00000
396 3.6371 0.00000
397 3.6759 0.00000
398 4.2597 0.00000
399 4.3833 0.00000
400 4.4344 0.00000
401 4.5434 0.00000
402 4.5606 0.00000
403 4.6436 0.00000
404 4.7672 0.00000
405 5.0316 0.00000
406 5.2309 0.00000
407 5.3412 0.00000
408 5.3526 0.00000
409 5.4124 0.00000
410 5.4353 0.00000
411 5.4499 0.00000
412 5.4911 0.00000
413 5.5226 0.00000
414 5.5595 0.00000
415 5.7553 0.00000
416 5.8561 0.00000
417 5.9272 0.00000
418 5.9408 0.00000
419 5.9507 0.00000
420 5.9779 0.00000
421 6.0406 0.00000
422 6.0974 0.00000
423 6.1150 0.00000
424 6.3086 0.00000
425 6.3301 0.00000
426 6.4188 0.00000
427 6.4340 0.00000
428 6.4686 0.00000
429 6.5444 0.00000
430 6.5727 0.00000
431 6.6756 0.00000
432 6.7897 0.00000
433 6.8475 0.00000
434 6.8783 0.00000
435 6.9114 0.00000
436 6.9607 0.00000
437 7.0641 0.00000
438 7.0745 0.00000
439 7.1408 0.00000
440 7.2194 0.00000
441 7.2489 0.00000
442 7.2643 0.00000
443 7.2913 0.00000
444 7.3471 0.00000
445 7.3764 0.00000
446 7.4297 0.00000
447 7.4553 0.00000
448 7.4975 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.6373 1.00000
2 -22.0731 1.00000
3 -21.2057 1.00000
4 -21.1751 1.00000
5 -10.6013 1.00000
6 -9.8134 1.00000
7 -9.4648 1.00000
8 -9.0627 1.00000
9 -8.7847 1.00000
10 -8.1764 1.00000
11 -8.1723 1.00000
12 -8.1139 1.00000
13 -7.4830 1.00000
14 -7.3450 1.00000
15 -7.2835 1.00000
16 -7.2796 1.00000
17 -7.1543 1.00000
18 -7.0018 1.00000
19 -6.9595 1.00000
20 -6.9496 1.00000
21 -6.9460 1.00000
22 -6.9435 1.00000
23 -6.8083 1.00000
24 -6.7820 1.00000
25 -6.7698 1.00000
26 -6.7683 1.00000
27 -6.7128 1.00000
28 -6.6165 1.00000
29 -6.6099 1.00000
30 -6.5923 1.00000
31 -6.5680 1.00000
32 -6.5425 1.00000
33 -6.5331 1.00000
34 -6.4459 1.00000
35 -6.4347 1.00000
36 -6.4078 1.00000
37 -6.3294 1.00000
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spin component 2
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soft charge-density along one line, spin component 1
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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) -37.62965
E6 (eV) : -19.8907
E8 (eV) : -17.7390
% 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 386109.48106385308.93589************ -289.63929 121.18727 162.97739
Hartree396334.86231395691.04762************ -150.40787 102.80804 172.08504
E(xc) -2990.14361 -2990.72214 -3010.13036 -0.53351 0.07176 -0.13821
Local ************************800498.61855 416.98100 -218.82404 -335.78885
n-local 306.14837 306.54161 239.79509 -0.84159 -0.62413 -0.49640
augment 3335.85561 3336.22847 3452.49692 0.89702 -0.66716 -0.10877
Kinetic 9846.20036 9851.11235 10184.14118 23.26075 -4.69050 1.37176
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.60494 -39.53774 -26.59077 0.00879 -0.01125 -0.03676
-------------------------------------------------------------------------------------
Total -67.05760 -67.09043 -2.26708 -0.27471 -0.75000 -0.13480
in kB -34.73966 -34.75667 -1.17447 -0.14231 -0.38854 -0.06983
external pressure = -23.56 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.100E+01 0.479E+00 0.287E+04 -.999E+00 -.501E+00 -.287E+04 -.412E-02 0.193E-01 -.102E+01 0.128E-02 0.473E-03 -.564E-02
0.137E+01 -.368E+00 0.286E+04 -.133E+01 0.343E+00 -.286E+04 -.340E-01 0.257E-01 -.102E+01 -.700E-04 -.134E-02 -.575E-02
0.101E+01 0.583E+00 0.286E+04 -.103E+01 -.584E+00 -.286E+04 0.178E-01 0.176E-03 -.951E+00 -.280E-03 -.904E-04 -.665E-02
0.370E+00 -.148E+01 0.106E+04 -.375E+00 0.146E+01 -.106E+04 0.112E-01 0.239E-01 -.376E+00 -.129E-02 0.902E-03 -.178E-01
-.185E+01 0.183E+00 0.106E+04 0.188E+01 -.177E+00 -.106E+04 -.192E-01 -.626E-02 -.370E+00 -.161E-02 0.107E-02 -.184E-01
-.234E+01 -.222E+01 0.105E+04 0.235E+01 0.222E+01 -.105E+04 -.885E-02 -.957E-02 -.415E+00 0.448E-03 -.319E-03 -.185E-01
0.456E+01 0.371E-01 0.105E+04 -.455E+01 -.610E-01 -.105E+04 -.701E-02 0.280E-01 -.392E+00 -.176E-02 0.179E-02 -.188E-01
-.348E+00 0.185E+01 0.106E+04 0.327E+00 -.183E+01 -.106E+04 0.249E-01 -.147E-01 -.365E+00 0.516E-03 -.232E-02 -.183E-01
0.401E+01 0.469E+01 0.105E+04 -.396E+01 -.465E+01 -.105E+04 -.425E-01 -.475E-01 -.466E+00 0.242E-03 -.169E-02 -.193E-01
0.535E+00 -.100E+01 0.106E+04 -.509E+00 0.105E+01 -.106E+04 -.254E-01 -.420E-01 -.342E+00 -.475E-03 -.224E-02 -.188E-01
0.816E+00 0.137E+01 0.105E+04 -.688E+00 -.131E+01 -.105E+04 -.121E+00 -.556E-01 -.472E+00 -.248E-02 -.896E-03 -.188E-01
-.378E+01 -.345E+00 0.107E+04 0.378E+01 0.361E+00 -.107E+04 -.566E-02 -.155E-01 -.356E+00 0.198E-02 0.986E-03 -.182E-01
-.556E+00 -.510E+01 0.107E+04 0.565E+00 0.505E+01 -.107E+04 -.128E-01 0.522E-01 -.437E+00 0.695E-03 0.121E-02 -.180E-01
0.124E+01 -.838E+00 0.107E+04 -.127E+01 0.817E+00 -.107E+04 0.367E-01 0.252E-01 -.315E+00 0.139E-02 0.164E-02 -.184E-01
0.234E+01 -.357E+01 0.106E+04 -.237E+01 0.352E+01 -.106E+04 0.312E-01 0.560E-01 -.366E+00 0.148E-03 0.240E-02 -.172E-01
-.344E+01 0.259E+01 0.106E+04 0.340E+01 -.256E+01 -.106E+04 0.355E-01 -.247E-01 -.468E+00 0.288E-03 -.401E-03 -.177E-01
0.610E-01 0.129E+01 0.106E+04 -.834E-01 -.128E+01 -.106E+04 0.221E-01 -.171E-01 -.393E+00 0.693E-03 -.466E-03 -.170E-01
-.103E+01 0.480E+01 0.106E+04 0.951E+00 -.480E+01 -.106E+04 0.782E-01 0.806E-02 -.349E+00 0.195E-02 -.117E-02 -.181E-01
-.341E+00 -.189E+01 0.106E+04 0.360E+00 0.191E+01 -.106E+04 -.159E-01 -.252E-01 -.359E+00 -.732E-03 -.520E-03 -.173E-01
0.708E+01 0.161E+02 -.756E+03 -.719E+01 -.160E+02 0.756E+03 0.117E+00 -.813E-01 0.962E-01 0.144E-02 -.165E-03 -.172E-01
0.133E+02 -.983E+01 -.758E+03 -.133E+02 0.977E+01 0.758E+03 -.579E-02 0.750E-01 0.274E+00 0.202E-03 0.257E-02 -.173E-01
0.155E+02 0.103E+02 -.800E+03 -.152E+02 -.101E+02 0.800E+03 -.282E+00 -.149E+00 -.305E-01 -.112E-02 -.287E-04 -.168E-01
0.533E+01 -.489E+01 -.774E+03 -.534E+01 0.488E+01 0.774E+03 0.217E-01 0.148E-01 0.407E+00 -.169E-02 0.180E-02 -.183E-01
-.860E+00 0.152E+02 -.773E+03 0.894E+00 -.152E+02 0.773E+03 -.332E-01 -.200E-01 0.427E+00 0.132E-02 -.161E-02 -.186E-01
-.156E+01 -.214E+01 -.782E+03 0.158E+01 0.215E+01 0.782E+03 -.235E-01 -.732E-02 0.448E+00 0.159E-03 -.653E-03 -.189E-01
0.385E+01 0.995E+01 -.780E+03 -.388E+01 -.998E+01 0.780E+03 0.240E-01 0.515E-01 0.409E+00 0.463E-03 -.238E-02 -.178E-01
0.628E+01 -.639E+01 -.771E+03 -.624E+01 0.641E+01 0.771E+03 -.405E-01 -.128E-01 0.494E+00 0.107E-03 0.984E-03 -.188E-01
-.130E+02 -.842E+01 -.768E+03 0.130E+02 0.839E+01 0.767E+03 0.177E-01 0.390E-01 0.379E+00 0.418E-03 0.664E-03 -.192E-01
-.146E+02 0.120E+02 -.743E+03 0.146E+02 -.121E+02 0.742E+03 0.761E-02 0.872E-01 0.404E+00 0.143E-02 -.324E-03 -.188E-01
-.592E+01 -.137E+02 -.731E+03 0.594E+01 0.137E+02 0.731E+03 -.268E-01 -.348E-01 0.299E+00 0.108E-02 0.146E-02 -.183E-01
-.569E+01 0.479E+01 -.774E+03 0.573E+01 -.485E+01 0.773E+03 -.336E-01 0.694E-01 0.493E+00 -.171E-02 0.443E-04 -.190E-01
-.647E+01 -.111E+02 -.773E+03 0.645E+01 0.112E+02 0.773E+03 0.242E-01 -.133E-01 0.455E+00 0.181E-03 -.726E-03 -.190E-01
0.583E+00 0.320E+00 -.782E+03 -.603E+00 -.283E+00 0.782E+03 0.214E-01 -.276E-01 0.434E+00 -.175E-02 -.164E-02 -.187E-01
0.151E+01 -.159E+02 -.756E+03 -.158E+01 0.159E+02 0.756E+03 0.693E-01 -.643E-01 0.548E+00 -.452E-03 0.941E-03 -.191E-01
-.356E+01 0.491E+01 -.781E+03 0.357E+01 -.490E+01 0.781E+03 -.118E-01 0.450E-02 0.380E+00 -.348E-04 -.927E-03 -.194E-01
-.206E+02 0.340E+02 -.238E+04 0.207E+02 -.344E+02 0.237E+04 -.151E+00 0.376E+00 0.252E+01 0.125E-03 0.255E-03 -.477E-02
0.145E+02 0.746E+02 -.258E+04 -.145E+02 -.750E+02 0.258E+04 -.358E-01 0.365E+00 0.968E+00 0.717E-04 -.861E-03 -.387E-02
0.683E+02 0.456E+02 -.248E+04 -.688E+02 -.460E+02 0.248E+04 0.489E+00 0.371E+00 0.238E+01 0.152E-04 0.469E-03 -.278E-02
-.274E+02 0.616E+02 -.259E+04 0.275E+02 -.618E+02 0.259E+04 -.564E-01 0.134E+00 0.591E+00 0.143E-03 -.768E-03 -.500E-02
0.140E+02 -.867E+02 -.249E+04 -.139E+02 0.873E+02 0.249E+04 -.124E+00 -.569E+00 0.833E+00 -.320E-03 0.645E-03 -.505E-02
0.629E+01 -.228E+02 -.262E+04 -.631E+01 0.228E+02 0.262E+04 0.250E-01 -.258E-01 0.846E+00 -.297E-03 -.330E-03 -.542E-02
0.469E+02 -.459E+02 -.257E+04 -.471E+02 0.462E+02 0.257E+04 0.176E+00 -.256E+00 0.763E+00 -.168E-03 0.849E-03 -.457E-02
0.387E+01 0.897E+01 -.263E+04 -.387E+01 -.901E+01 0.263E+04 0.656E-02 0.597E-01 0.926E+00 -.559E-04 -.569E-03 -.491E-02
0.258E+02 0.347E+02 -.262E+04 -.259E+02 -.349E+02 0.262E+04 0.814E-01 0.234E+00 0.107E+01 0.420E-04 -.682E-03 -.335E-02
0.262E+02 0.106E+02 -.261E+04 -.264E+02 -.106E+02 0.261E+04 0.240E+00 0.403E-01 0.106E+01 -.265E-03 0.552E-03 -.386E-02
-.131E+02 0.189E+02 -.263E+04 0.131E+02 -.189E+02 0.263E+04 0.965E-02 0.175E-01 0.911E+00 -.252E-03 -.497E-03 -.489E-02
-.643E+02 0.150E+02 -.256E+04 0.645E+02 -.150E+02 0.256E+04 -.217E+00 -.770E-02 0.637E+00 0.161E-03 0.395E-03 -.521E-02
-.780E+01 -.590E+01 -.263E+04 0.780E+01 0.589E+01 0.263E+04 0.290E-03 0.214E-01 0.932E+00 0.419E-03 -.533E-03 -.444E-02
-.460E+02 -.695E+02 -.255E+04 0.461E+02 0.696E+02 0.255E+04 -.145E+00 -.492E-01 0.257E+00 0.487E-03 0.528E-03 -.512E-02
-.238E+01 -.389E+02 -.262E+04 0.243E+01 0.389E+02 0.262E+04 -.511E-01 0.273E-01 0.896E+00 -.650E-04 -.238E-03 -.500E-02
-.178E+02 -.253E+02 -.262E+04 0.178E+02 0.253E+02 0.262E+04 0.419E-01 0.223E-01 0.930E+00 0.114E-04 0.786E-03 -.501E-02
-.586E+02 0.800E+02 -.291E+03 0.635E+02 -.862E+02 0.290E+03 -.495E+01 0.636E+01 0.361E+00 0.424E-04 -.981E-04 0.718E-03
-.527E+02 -.774E+02 -.279E+03 0.573E+02 0.846E+02 0.277E+03 -.427E+01 -.686E+01 0.175E+01 0.358E-04 0.694E-04 0.654E-03
-.429E+02 0.914E+01 -.309E+03 0.505E+02 -.997E+01 0.310E+03 -.770E+01 0.736E+00 -.633E+00 -.330E-05 -.188E-04 0.669E-03
0.334E+02 -.882E+02 -.314E+03 -.350E+02 0.955E+02 0.314E+03 0.159E+01 -.771E+01 -.325E+00 -.795E-04 0.113E-03 0.696E-03
-.950E+00 0.331E+02 -.175E+04 -.381E+02 -.346E+02 0.176E+04 0.389E+02 0.870E+00 -.936E+01 -.259E-04 -.678E-04 0.420E-02
0.156E+03 0.429E+02 -.187E+04 -.184E+03 -.757E+02 0.187E+04 0.285E+02 0.332E+02 -.349E+01 -.325E-03 -.130E-04 0.399E-02
-.311E+03 0.354E+02 -.146E+04 0.360E+03 -.366E+02 0.145E+04 -.487E+02 0.129E+01 0.100E+02 0.489E-03 -.248E-03 0.509E-02
0.155E+03 -.247E+03 -.147E+04 -.183E+03 0.290E+03 0.147E+04 0.275E+02 -.425E+02 0.143E+00 -.124E-03 0.364E-03 0.495E-02
0.792E+02 0.209E+03 -.153E+04 -.829E+02 -.216E+03 0.154E+04 0.382E+01 0.600E+01 -.237E+01 0.915E-04 -.377E-03 0.493E-02
-----------------------------------------------------------------------------------------------
-.349E+02 0.802E+01 0.488E+01 -.526E-12 0.853E-13 -.250E-10 0.349E+02 -.801E+01 -.417E+01 0.176E-03 -.290E-03 -.713E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.04716 6.38597 29.04948 0.002334 0.000008 0.002541
9.66271 8.78405 29.04592 0.002167 -0.000275 0.004821
8.27874 6.38679 29.05093 -0.000178 -0.001765 -0.006628
6.89124 8.78631 29.04307 0.000332 0.003209 -0.001120
12.43511 3.98358 0.00375 -0.000011 0.001899 0.010457
11.04855 1.58543 29.04888 0.002822 0.000429 -0.002048
9.66378 3.98387 29.04575 0.001352 -0.001291 0.001004
2.73439 1.58642 0.00464 0.000364 -0.002562 0.014681
15.20534 8.78746 29.04478 -0.002283 -0.001902 -0.006213
13.81836 6.38510 29.05168 0.002530 -0.000138 0.003152
12.43433 8.78512 29.04550 -0.000135 -0.000416 0.001813
5.50549 6.38637 29.05057 -0.004799 -0.001781 -0.008128
8.27877 1.58290 29.04795 -0.003126 -0.001901 -0.001010
6.89135 3.98366 29.04917 -0.001344 -0.002623 -0.004404
5.50381 1.58287 0.00222 0.003506 -0.000154 0.008606
4.11756 3.98350 0.00186 0.000931 -0.000497 0.015733
12.43405 7.18096 2.29228 0.005415 0.002502 -0.007288
11.05079 4.78285 2.29281 0.006642 0.000714 -0.004564
9.66463 7.18267 2.29812 0.000765 -0.000953 -0.014001
13.82509 4.77937 2.30776 0.000109 0.006032 -0.005134
11.04782 9.58273 2.29266 0.004453 0.001144 -0.004521
4.12189 2.38766 2.31367 0.001948 -0.001122 -0.003682
8.28108 9.58505 2.28956 0.000205 0.004746 -0.004317
12.44795 2.38820 2.30728 0.003995 0.004857 -0.000200
8.27901 4.78155 2.28762 -0.004160 0.001789 -0.014915
6.89347 7.18429 2.28873 -0.002847 0.002173 -0.019922
5.50433 4.78088 2.29457 0.006901 0.005354 -0.009639
15.20545 7.17999 2.28767 0.004167 0.002368 -0.013693
9.66678 2.38310 2.29344 0.001698 0.002442 -0.009447
13.82063 9.58594 2.29165 0.000368 -0.001317 -0.008344
6.88616 2.38359 2.29290 0.000981 0.006274 -0.006089
16.59570 9.58947 2.28630 0.001501 -0.000368 -0.009903
5.49707 3.18373 4.56665 0.003936 0.003334 0.009052
4.12291 5.57994 4.55956 -0.002160 0.011170 0.017178
2.75275 3.18875 4.60012 -0.000849 0.002665 0.017189
12.43246 5.57812 4.55446 0.006627 0.004621 0.017658
6.89311 0.78175 4.55230 0.002566 0.002673 0.004730
11.05262 7.97993 4.55112 0.001596 0.003874 0.010944
4.11890 0.77424 4.55721 0.003612 0.011872 0.018892
13.82487 7.98535 4.54187 0.001246 0.006543 0.007235
9.66506 5.57347 4.55464 0.003821 0.008250 -0.004784
8.28268 3.17122 4.53769 -0.000840 0.010530 -0.000241
6.89965 5.58711 4.53669 -0.001550 0.006448 -0.007250
11.05792 3.17519 4.55095 0.003129 0.004112 0.007354
8.27643 7.98397 4.54855 0.003173 0.004471 -0.002614
1.35299 0.78491 4.55199 -0.000443 0.007886 0.009548
5.50412 7.99370 4.53196 0.007819 0.000173 0.003152
9.66793 0.78170 4.55341 0.000512 0.007253 0.004343
6.90156 3.97144 6.78288 -0.019907 0.022370 -0.002138
5.50550 1.55676 6.85248 0.005828 0.015393 -0.010268
4.10135 3.99357 6.92055 -0.013213 -0.008118 -0.026168
8.28332 1.56578 6.86225 -0.008102 0.023410 -0.022096
5.51873 6.41029 6.81286 -0.002428 -0.001409 -0.010508
15.20880 8.78239 6.85347 0.000667 0.011142 -0.025529
13.80664 6.39782 6.83724 0.005528 0.009643 -0.002198
12.43537 8.77522 6.85354 0.002887 0.017079 -0.015084
2.73198 1.56256 6.86510 -0.010395 0.000736 0.002852
12.41962 3.97680 6.86281 -0.015766 0.014154 0.001460
11.05124 1.57315 6.85772 -0.003305 0.010894 -0.008403
9.67578 3.97384 6.85342 -0.009046 0.011557 -0.032134
9.66494 8.77219 6.85606 0.001099 0.009053 -0.011088
8.29332 6.38483 6.85961 -0.006430 0.010001 -0.056761
6.89696 8.77904 6.85064 -0.001498 0.008942 -0.025605
11.04804 6.37636 6.85799 -0.004932 0.012858 -0.012965
7.69367 3.51872 9.30966 -0.057449 0.202512 -0.160022
7.59661 5.07853 9.15025 0.298792 0.301360 -0.141331
5.32689 4.38813 9.32214 -0.034331 -0.093654 0.019611
4.16643 5.42780 9.28075 -0.058297 -0.451481 -0.084565
7.07142 4.28106 9.35613 -0.109851 -0.691736 0.237862
4.33975 4.45382 9.24293 -0.089564 0.304359 -0.019929
8.72977 4.29158 11.67652 0.155746 0.083529 0.139489
6.57469 5.51449 11.96545 -0.218748 0.591212 0.130482
7.31370 4.28138 11.98183 0.123913 -0.536558 0.125051
-----------------------------------------------------------------------------------
total drift: 0.000345 0.000412 -0.001261
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4171168145 eV
energy without entropy= -455.4182221500 energy(sigma->0) = -455.41748526
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.201 7.791
4 0.375 0.213 7.203 7.791
5 0.375 0.214 7.201 7.791
6 0.376 0.213 7.204 7.792
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 7.197 7.836
19 0.365 0.273 7.197 7.835
20 0.365 0.272 7.197 7.835
21 0.365 0.272 7.197 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.197 7.835
24 0.365 0.272 7.199 7.836
25 0.365 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 0.272 7.199 7.836
29 0.366 0.273 7.195 7.834
30 0.365 0.272 7.196 7.833
31 0.364 0.272 7.200 7.837
32 0.365 0.273 7.195 7.833
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 0.272 7.198 7.835
37 0.365 0.271 7.199 7.835
38 0.365 0.272 7.198 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.199 7.837
41 0.365 0.272 7.198 7.834
42 0.367 0.274 7.196 7.837
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 7.836
46 0.365 0.273 7.197 7.835
47 0.366 0.274 7.199 7.839
48 0.365 0.273 7.199 7.837
49 0.369 0.227 7.209 7.805
50 0.374 0.212 7.211 7.796
51 0.352 0.224 7.184 7.760
52 0.375 0.214 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 7.205 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 7.792
64 0.377 0.216 7.200 7.793
65 1.150 0.618 0.346 2.114
66 1.160 0.641 0.355 2.155
67 1.151 0.687 0.344 2.182
68 1.156 0.609 0.340 2.104
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 0.625 0.000 0.780
73 0.520 0.699 0.115 1.334
--------------------------------------------------
tot 29.42 21.39 462.32 513.13
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): 6807.952
User time (sec): 5197.142
System time (sec): 1610.809
Elapsed time (sec): 6820.873
Maximum memory used (kb): 217908.
Average memory used (kb): N/A
Minor page faults: 572494
Major page faults: 6
Voluntary context switches: 3737