iterations/neb0_image01_iter59_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 2024.09.23 06:25:28
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 0.663 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 19 2.80
18 2.80
2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 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 7 2.77 12 2.77 14 2.78 26 2.79 25 2.80
19 2.80
4 0.164 0.915 1.000- 6 2.77 2 2.77 3 2.77 12 2.77 8 2.77 9 2.77 32 2.80 26 2.80
23 2.81
5 0.914 0.415 0.000- 16 2.77 8 2.77 6 2.77 10 2.77 7 2.77 1 2.77 18 2.79 24 2.80
20 2.81
6 0.914 0.165 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 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 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.80
18 2.81
8 0.164 0.165 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80
22 2.81
9 0.913 0.915 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 32 2.80 28 2.80
30 2.80
10 0.913 0.665 1.000- 11 2.77 5 2.77 1 2.77 12 2.77 16 2.77 9 2.77 28 2.79 17 2.79
20 2.82
11 0.664 0.915 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.80 21 2.80
17 2.81
12 0.163 0.665 1.000- 4 2.77 9 2.77 10 2.77 3 2.77 14 2.77 16 2.78 28 2.79 26 2.79
27 2.80
13 0.664 0.165 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.80 29 2.80
31 2.80
14 0.414 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.78 25 2.80 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 2.78 27 2.79 20 2.80
22 2.81
17 0.747 0.748 0.079- 40 2.77 18 2.77 38 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.78
36 2.78 10 2.79 1 2.80 11 2.81
18 0.747 0.498 0.079- 41 2.77 17 2.77 29 2.77 36 2.77 19 2.77 24 2.77 25 2.77 20 2.77
44 2.77 5 2.79 1 2.80 7 2.81
19 0.497 0.748 0.079- 45 2.76 38 2.77 17 2.77 21 2.77 41 2.77 18 2.77 26 2.77 25 2.77
23 2.77 1 2.80 3 2.80 2 2.81
20 0.998 0.498 0.080- 24 2.76 34 2.76 36 2.76 22 2.76 27 2.77 28 2.77 18 2.77 17 2.77
35 2.79 16 2.80 5 2.81 10 2.82
21 0.497 0.998 0.079- 23 2.77 19 2.77 38 2.77 30 2.77 31 2.77 37 2.77 17 2.77 22 2.78
39 2.78 15 2.79 2 2.80 11 2.80
22 0.247 0.248 0.080- 33 2.76 24 2.76 39 2.76 31 2.76 20 2.76 27 2.76 23 2.77 21 2.78
35 2.79 16 2.81 8 2.81 15 2.81
23 0.247 0.998 0.079- 45 2.76 21 2.77 24 2.77 32 2.77 19 2.77 26 2.77 22 2.77 46 2.78
39 2.78 8 2.79 2 2.80 4 2.81
24 0.998 0.249 0.080- 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 0.497 0.498 0.079- 43 2.76 42 2.77 29 2.77 31 2.77 19 2.77 18 2.77 27 2.77 26 2.78
41 2.78 7 2.79 14 2.80 3 2.80
26 0.247 0.748 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 32 2.78 25 2.78
27 2.78 3 2.79 12 2.79 4 2.80
27 0.247 0.498 0.079- 43 2.76 22 2.76 31 2.77 20 2.77 28 2.77 25 2.77 26 2.78 34 2.78
33 2.78 16 2.79 14 2.80 12 2.80
28 0.997 0.748 0.079- 47 2.76 40 2.77 20 2.77 17 2.77 27 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 48 2.77 18 2.77 25 2.77 44 2.77 30 2.77 31 2.78
24 2.78 6 2.80 7 2.80 13 2.80
30 0.747 0.998 0.079- 40 2.76 21 2.77 37 2.77 29 2.77 31 2.77 48 2.78 28 2.78 17 2.78
32 2.78 13 2.80 11 2.80 9 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 2.79 15 2.79 14 2.80 13 2.80
32 0.997 0.999 0.079- 47 2.75 29 2.77 23 2.77 26 2.78 48 2.78 30 2.78 24 2.78 46 2.78
28 2.78 6 2.79 4 2.80 9 2.80
33 0.330 0.332 0.157- 49 2.73 35 2.75 22 2.76 34 2.76 39 2.78 37 2.78 27 2.78 43 2.78
42 2.79 31 2.79 50 2.80 51 2.86
34 0.081 0.581 0.157- 35 2.76 20 2.76 33 2.76 53 2.77 40 2.77 36 2.78 27 2.78 43 2.78
28 2.78 47 2.78 55 2.80 51 2.84
35 0.082 0.332 0.159- 33 2.75 34 2.76 36 2.77 39 2.77 46 2.78 44 2.78 22 2.79 58 2.79
57 2.79 51 2.79 20 2.79 24 2.80
36 0.831 0.581 0.157- 20 2.76 41 2.77 44 2.77 38 2.77 18 2.77 35 2.77 34 2.78 17 2.78
40 2.78 55 2.79 64 2.80 58 2.81
37 0.580 0.081 0.157- 42 2.77 40 2.77 31 2.77 21 2.77 30 2.77 39 2.77 38 2.77 48 2.78
33 2.78 50 2.80 52 2.80 56 2.80
38 0.581 0.831 0.157- 19 2.77 17 2.77 36 2.77 21 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.81 64 2.81
39 0.331 0.081 0.157- 22 2.76 45 2.76 46 2.76 38 2.77 37 2.77 35 2.77 33 2.78 23 2.78
21 2.78 50 2.79 61 2.80 57 2.81
40 0.831 0.832 0.156- 30 2.76 17 2.77 47 2.77 28 2.77 48 2.77 37 2.77 38 2.77 34 2.77
36 2.78 55 2.79 54 2.81 56 2.81
41 0.581 0.580 0.157- 18 2.77 36 2.77 43 2.77 19 2.77 42 2.77 44 2.77 25 2.78 38 2.78
45 2.79 62 2.79 60 2.79 64 2.81
42 0.581 0.330 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 37 2.77 25 2.77 41 2.77 44 2.78
43 2.78 33 2.79 60 2.81 52 2.82
43 0.331 0.582 0.156- 26 2.76 27 2.76 25 2.76 45 2.77 49 2.77 41 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 48 2.77 36 2.77 29 2.77 18 2.77 41 2.77 42 2.78
35 2.78 60 2.80 58 2.80 59 2.81
45 0.330 0.832 0.157- 39 2.76 19 2.76 23 2.76 43 2.77 46 2.77 47 2.77 26 2.77 38 2.78
41 2.79 62 2.80 63 2.80 61 2.81
46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.76 47 2.77 45 2.77 48 2.77 23 2.78 35 2.78
32 2.78 63 2.80 59 2.81 57 2.81
47 0.080 0.833 0.156- 32 2.75 48 2.76 28 2.76 26 2.76 40 2.77 46 2.77 45 2.77 53 2.77
43 2.78 34 2.78 54 2.82 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 2.78 32 2.78
37 2.78 54 2.80 59 2.80 52 2.80
49 0.414 0.414 0.233- 65 2.62 66 2.69 33 2.73 42 2.76 43 2.77 52 2.78 60 2.79 50 2.79
62 2.79 53 2.80 51 2.81
50 0.415 0.162 0.236- 61 2.76 56 2.76 57 2.77 52 2.78 49 2.79 39 2.79 37 2.80 33 2.80
51 2.82
51 0.160 0.416 0.238- 67 2.72 68 2.75 58 2.76 55 2.77 57 2.78 35 2.79 49 2.81 53 2.81
50 2.82 34 2.84 33 2.86
52 0.665 0.163 0.236- 54 2.76 56 2.77 59 2.77 50 2.78 60 2.78 49 2.78 37 2.80 48 2.80
42 2.82
53 0.163 0.668 0.234- 63 2.74 54 2.75 34 2.77 47 2.77 62 2.78 43 2.79 49 2.80 55 2.80
51 2.81
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 2.82
55 0.911 0.667 0.235- 56 2.74 64 2.76 54 2.77 51 2.77 36 2.79 40 2.79 58 2.79 53 2.80
34 2.80
56 0.664 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 2.80
40 2.81
57 0.164 0.163 0.237- 63 2.75 61 2.77 59 2.77 50 2.77 51 2.78 35 2.79 58 2.79 46 2.81
39 2.81
58 0.912 0.415 0.237- 60 2.74 51 2.76 64 2.76 59 2.77 35 2.79 57 2.79 55 2.79 44 2.80
36 2.81
59 0.914 0.164 0.236- 54 2.76 58 2.77 57 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.81
44 2.81
60 0.665 0.414 0.236- 58 2.74 59 2.77 64 2.77 52 2.78 62 2.78 49 2.79 41 2.79 44 2.80
42 2.81
61 0.414 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 2.81
45 2.81
62 0.415 0.665 0.236- 66 2.69 61 2.75 64 2.75 63 2.77 53 2.78 60 2.78 49 2.79 41 2.79
45 2.80 43 2.82
63 0.164 0.915 0.236- 53 2.74 57 2.75 59 2.77 61 2.77 62 2.77 54 2.78 46 2.80 45 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 38 2.81
41 2.81
65 0.521 0.368 0.316- 69 0.99 66 1.55 49 2.62
66 0.426 0.528 0.314- 69 0.98 65 1.55 67 2.44 49 2.69 62 2.69
67 0.251 0.458 0.320- 70 0.99 68 1.56 66 2.44 51 2.72
68 0.093 0.569 0.318- 70 0.99 67 1.56 51 2.75
69 0.423 0.444 0.320- 66 0.98 65 0.99
70 0.157 0.468 0.319- 68 0.99 67 0.99
71 0.569 0.445 0.404-
72 0.310 0.573 0.412-
73 0.441 0.444 0.414-
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)
0.663479930 0.664840640 0.999906960
0.413748700 0.914585050 0.999768260
0.413741850 0.664920590 0.999876090
0.163563870 0.914930220 0.999610080
0.913748140 0.414665040 0.000272760
0.913614860 0.164916470 0.999887280
0.663843910 0.414618360 0.999754940
0.163673650 0.164970920 0.000362080
0.913366890 0.914961150 0.999612950
0.913457750 0.664714900 0.999990720
0.663640070 0.914676160 0.999733840
0.163488870 0.664871130 0.999816880
0.663886020 0.164511060 0.999832610
0.413734100 0.414531850 0.999789090
0.413612160 0.164557870 0.000195320
0.163538070 0.414550300 0.000267970
0.747240780 0.747644400 0.078956410
0.747428020 0.497871990 0.079019890
0.497376540 0.747778100 0.079105550
0.997718820 0.497602040 0.079623660
0.497171440 0.997724500 0.079008800
0.247194520 0.248422270 0.079923620
0.247448110 0.998112410 0.078888130
0.998173270 0.248600190 0.079628170
0.497411220 0.497659030 0.078638480
0.247177170 0.748110710 0.078622010
0.247211240 0.497743450 0.078971570
0.997192700 0.747613530 0.078679790
0.747520930 0.247972830 0.078964390
0.746993240 0.998126540 0.078908750
0.496583290 0.248042760 0.078978610
0.997095460 0.998662270 0.078660510
0.329543950 0.331617260 0.157385670
0.080683870 0.581250330 0.157078760
0.081748050 0.332042840 0.158734680
0.830523650 0.580838210 0.157024800
0.580453270 0.081342910 0.156864980
0.580922810 0.830977340 0.156828530
0.330662010 0.080679450 0.157179250
0.830620820 0.831716250 0.156427310
0.581242920 0.580347260 0.156771980
0.581446180 0.330234640 0.156201970
0.330843200 0.582001490 0.155977980
0.831858320 0.330511500 0.156834400
0.330214120 0.831711720 0.156534680
0.080751820 0.081896970 0.156921740
0.079725590 0.832719540 0.155933660
0.830865010 0.081484670 0.156819830
0.413833310 0.414266580 0.233408430
0.414595590 0.162474300 0.236093500
0.160296790 0.415958460 0.238325130
0.664666780 0.163415600 0.236187310
0.163102540 0.667902180 0.234317230
0.913740320 0.915040370 0.235876520
0.911317030 0.666797120 0.235483440
0.663893420 0.914300530 0.236026570
0.164243700 0.162934800 0.236781010
0.912061770 0.414505480 0.236629070
0.914198490 0.164030250 0.236250600
0.665173690 0.414026300 0.235713910
0.414262130 0.913975410 0.236166260
0.414811640 0.665490040 0.235669390
0.164214470 0.914704450 0.235784520
0.663761230 0.664405870 0.236207000
0.520795620 0.367560650 0.316249610
0.426496150 0.528382960 0.313559750
0.250779540 0.458218690 0.320427180
0.092560040 0.569398910 0.318275860
0.423195480 0.443530250 0.320492080
0.157187020 0.468092670 0.318868120
0.568627190 0.445066320 0.404219810
0.310141120 0.573091620 0.412073850
0.441027890 0.443868450 0.413918790
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)
0.66347993 0.66484064 0.99990696
0.41374870 0.91458505 0.99976826
0.41374185 0.66492059 0.99987609
0.16356387 0.91493022 0.99961008
0.91374814 0.41466504 0.00027276
0.91361486 0.16491647 0.99988728
0.66384391 0.41461836 0.99975494
0.16367365 0.16497092 0.00036208
0.91336689 0.91496115 0.99961295
0.91345775 0.66471490 0.99999072
0.66364007 0.91467616 0.99973384
0.16348887 0.66487113 0.99981688
0.66388602 0.16451106 0.99983261
0.41373410 0.41453185 0.99978909
0.41361216 0.16455787 0.00019532
0.16353807 0.41455030 0.00026797
0.74724078 0.74764440 0.07895641
0.74742802 0.49787199 0.07901989
0.49737654 0.74777810 0.07910555
0.99771882 0.49760204 0.07962366
0.49717144 0.99772450 0.07900880
0.24719452 0.24842227 0.07992362
0.24744811 0.99811241 0.07888813
0.99817327 0.24860019 0.07962817
0.49741122 0.49765903 0.07863848
0.24717717 0.74811071 0.07862201
0.24721124 0.49774345 0.07897157
0.99719270 0.74761353 0.07867979
0.74752093 0.24797283 0.07896439
0.74699324 0.99812654 0.07890875
0.49658329 0.24804276 0.07897861
0.99709546 0.99866227 0.07866051
0.32954395 0.33161726 0.15738567
0.08068387 0.58125033 0.15707876
0.08174805 0.33204284 0.15873468
0.83052365 0.58083821 0.15702480
0.58045327 0.08134291 0.15686498
0.58092281 0.83097734 0.15682853
0.33066201 0.08067945 0.15717925
0.83062082 0.83171625 0.15642731
0.58124292 0.58034726 0.15677198
0.58144618 0.33023464 0.15620197
0.33084320 0.58200149 0.15597798
0.83185832 0.33051150 0.15683440
0.33021412 0.83171172 0.15653468
0.08075182 0.08189697 0.15692174
0.07972559 0.83271954 0.15593366
0.83086501 0.08148467 0.15681983
0.41383331 0.41426658 0.23340843
0.41459559 0.16247430 0.23609350
0.16029679 0.41595846 0.23832513
0.66466678 0.16341560 0.23618731
0.16310254 0.66790218 0.23431723
0.91374032 0.91504037 0.23587652
0.91131703 0.66679712 0.23548344
0.66389342 0.91430053 0.23602657
0.16424370 0.16293480 0.23678101
0.91206177 0.41450548 0.23662907
0.91419849 0.16403025 0.23625060
0.66517369 0.41402630 0.23571391
0.41426213 0.91397541 0.23616626
0.41481164 0.66549004 0.23566939
0.16421447 0.91470445 0.23578452
0.66376123 0.66440587 0.23620700
0.52079562 0.36756065 0.31624961
0.42649615 0.52838296 0.31355975
0.25077954 0.45821869 0.32042718
0.09256004 0.56939891 0.31827586
0.42319548 0.44353025 0.32049208
0.15718702 0.46809267 0.31886812
0.56862719 0.44506632 0.40421981
0.31014112 0.57309162 0.41207385
0.44102789 0.44386845 0.41391879
position of ions in cartesian coordinates (Angst):
11.04144604 6.38349187 29.04970769
9.65714653 8.78142201 29.04567812
8.27306821 6.38425951 29.04881085
6.88528586 8.78473618 29.04108261
12.42930872 3.98142164 0.00792434
11.04336242 1.58345156 29.04913594
9.65838683 3.98097344 29.04529115
2.72914133 1.58397436 0.01051930
15.19844816 8.78503315 29.04116599
13.81222801 6.38228457 29.05214112
12.42817214 8.78229681 29.04467814
5.49826436 6.38378462 29.04709065
8.27239646 1.57955900 29.04754765
6.88496490 3.98014281 29.04628329
5.49789478 1.58000844 0.00567452
4.11116891 3.98031996 0.00778517
12.42911266 7.17853522 2.29387405
11.04658778 4.78033623 2.29571830
9.65963407 7.17981895 2.29820693
13.82004031 4.77774430 2.31325927
11.04292544 9.57968850 2.29539611
4.11773719 2.38523557 2.32197384
8.27641830 9.58341304 2.29189035
12.44474952 2.38694387 2.31339030
8.27349608 4.77829149 2.28463742
6.88754257 7.18301251 2.28415893
5.50002199 4.77910205 2.29431449
15.20013339 7.17823882 2.28583758
9.66231444 2.38092025 2.29410589
13.81490335 9.58354870 2.29248942
6.88058166 2.38159169 2.29451902
16.59073136 9.58869254 2.28527744
5.49192430 3.18403533 4.57243313
4.11666594 5.58089643 4.56351665
2.74699521 3.18812155 4.61162512
12.42777976 5.57693945 4.56194898
6.88634748 0.78101694 4.55730583
11.04711398 7.97865951 4.55624687
4.11325899 0.77464671 4.56643613
13.81958687 7.98575418 4.54459046
9.66130776 5.57222557 4.55460395
8.27707456 3.17076005 4.53804379
6.89432134 5.58810872 4.53153634
11.05490358 3.17341833 4.55641741
8.27160289 7.98571069 4.54770982
1.34927906 0.78633677 4.55895484
5.50004850 7.99538731 4.53024874
9.66342315 0.78237806 4.55599411
6.88459432 3.97759581 6.78107758
5.49724781 1.56000297 6.85908533
4.08303922 3.99384046 6.92391956
8.27498004 1.56904090 6.86181074
5.51078363 6.41288736 6.80748041
15.20302749 8.78579379 6.85278154
13.80003675 6.40227709 6.84136162
12.42889872 8.77869019 6.85714085
2.72417429 1.56442448 6.87905916
12.40972759 3.97988962 6.87464493
11.04492035 1.57494248 6.86364947
9.66984791 3.97528876 6.84805733
9.65945937 8.77556853 6.86119919
8.28808558 6.38972711 6.84676391
6.89124746 8.78256844 6.85010872
11.04215466 6.37931741 6.86238278
7.81156275 3.52914711 9.18781356
7.65758437 5.07328843 9.10966665
5.32047985 4.39960361 9.30918204
4.18263809 5.46710459 9.24668101
7.15061345 4.25857202 9.31106754
4.33756489 4.49440900 9.26388759
8.77151535 4.27332065 11.74355995
6.61540804 5.50256028 11.97173874
7.35019438 4.26181926 12.02533870
--------------------------------------------------------------------------------------------------------
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 4679 (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) : 0.4216034E+04 (-0.2538034E+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 266,
dipolmoment 0.000000 0.000000 -0.000152 electrons x Angstroem
Tr[quadrupol] -14406.299023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010411 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64181434
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400708.96635881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.19940990
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00179449
eigenvalues EBANDS = 2462.68310531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4216.03374914 eV
energy without entropy = 4216.03554363 energy(sigma->0) = 4216.03434730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.4322460E+04 (-0.3926761E+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 266,
dipolmoment 0.000000 0.000000 -0.000152 electrons x Angstroem
Tr[quadrupol] -14406.299023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010411 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64181434
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400708.96635881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.19940990
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00248221
eigenvalues EBANDS = -1859.78125795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.42633742 eV
energy without entropy = -106.42881963 energy(sigma->0) = -106.42716482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10184
total energy-change (2. order) :-0.3210124E+03 (-0.2999878E+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 266,
dipolmoment 0.000000 0.000000 -0.000152 electrons x Angstroem
Tr[quadrupol] -14406.299023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010411 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64181434
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400708.96635881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.19940990
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00969222
eigenvalues EBANDS = -2180.80090879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.43877825 eV
energy without entropy = -427.44847047 energy(sigma->0) = -427.44200899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10784
total energy-change (2. order) :-0.8463739E+01 (-0.8365223E+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 266,
dipolmoment 0.000000 0.000000 -0.000152 electrons x Angstroem
Tr[quadrupol] -14406.299023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010411 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64181434
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400708.96635881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.19940990
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01173725
eigenvalues EBANDS = -2189.26669238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.90251682 eV
energy without entropy = -435.91425406 energy(sigma->0) = -435.90642923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11176
total energy-change (2. order) :-0.2925832E+00 (-0.2917559E+00)
number of electron 674.0000008 magnetization 69.8734994
augmentation part 188.3570318 magnetization 53.6278034
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000152 electrons x Angstroem
Tr[quadrupol] -14406.299023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99439E+01 rms(broyden)= 0.99435E+01
rms(prec ) = 0.10019E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64181434
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400708.96635881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.19940990
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01181828
eigenvalues EBANDS = -2189.55935666
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.19510006 eV
energy without entropy = -436.20691834 energy(sigma->0) = -436.19903949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9711
total energy-change (2. order) : 0.4747851E+02 (-0.1106360E+02)
number of electron 674.0000009 magnetization 67.0502425
augmentation part 199.3662028 magnetization 50.4880174
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.788234 electrons x Angstroem
Tr[quadrupol] -14393.513895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018177 eV
added-field ion interaction 37.357367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71657E+01 rms(broyden)= 0.71650E+01
rms(prec ) = 0.76486E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9217
0.9217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.99141565
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -399852.50043960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64790218
PAW double counting = 52068.45538371 -50360.22384789
entropy T*S EENTRO = 0.01977675
eigenvalues EBANDS = -2950.73243451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.71659452 eV
energy without entropy = -388.73637127 energy(sigma->0) = -388.72318677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11240
total energy-change (2. order) :-0.3836986E+03 (-0.4070263E+02)
number of electron 674.0000008 magnetization 65.4576671
augmentation part 182.2010018 magnetization 47.8465075
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.192936 electrons x Angstroem
Tr[quadrupol] -14406.000454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.122009 eV
added-field ion interaction -238.074383 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14468E+02 rms(broyden)= 0.14468E+02
rms(prec ) = 0.19371E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6208
1.0848 0.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1114.45583359
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400710.88113975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.82367389
PAW double counting = 56088.46567028 -54414.06725212
entropy T*S EENTRO = 0.00323969
eigenvalues EBANDS = -2157.84087077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -772.41519598 eV
energy without entropy = -772.41843567 energy(sigma->0) = -772.41627588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10072
total energy-change (2. order) : 0.2744567E+03 (-0.1125857E+02)
number of electron 674.0000008 magnetization 62.7087936
augmentation part 196.2372145 magnetization 50.1853686
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 2.561900 electrons x Angstroem
Tr[quadrupol] -14409.040721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.192012 eV
added-field ion interaction 98.486839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90953E+01 rms(broyden)= 0.90950E+01
rms(prec ) = 0.10335E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6351
1.4125 0.3321 0.1607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1451.94705328
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400418.37952166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.00376585
PAW double counting = 58050.44443135 -56400.61410701
entropy T*S EENTRO = -0.00298295
eigenvalues EBANDS = -2488.98274845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.95846039 eV
energy without entropy = -497.95547744 energy(sigma->0) = -497.95746608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10187
total energy-change (2. order) : 0.8652363E+02 (-0.6685783E+01)
number of electron 674.0000009 magnetization 60.3805236
augmentation part 200.9787671 magnetization 48.2619647
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.095082 electrons x Angstroem
Tr[quadrupol] -14386.752015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000264 eV
added-field ion interaction -4.222590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54594E+01 rms(broyden)= 0.54593E+01
rms(prec ) = 0.71065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7064
1.6998 0.6116 0.3915 0.1225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.42937120
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -399797.25072889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.23841887
PAW double counting = 60728.44784482 -59107.41354909
entropy T*S EENTRO = -0.00047665
eigenvalues EBANDS = -2896.51135795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.43482850 eV
energy without entropy = -411.43435185 energy(sigma->0) = -411.43466962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10314
total energy-change (2. order) : 0.1206680E+02 (-0.4192899E+01)
number of electron 674.0000009 magnetization 58.7083239
augmentation part 199.9779961 magnetization 44.1101616
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -2.301616 electrons x Angstroem
Tr[quadrupol] -14410.415284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.154978 eV
added-field ion interaction -88.480774 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45433E+01 rms(broyden)= 0.45427E+01
rms(prec ) = 0.65239E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6900
1.8493 0.6663 0.4040 0.4040 0.1267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1265.01647405
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400407.49082736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.81345378
PAW double counting = 61208.48492557 -59580.42507472
entropy T*S EENTRO = -0.01950171
eigenvalues EBANDS = -2197.37312725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.36802844 eV
energy without entropy = -399.34852673 energy(sigma->0) = -399.36152787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10314
total energy-change (2. order) : 0.7460995E+01 (-0.2505330E+01)
number of electron 674.0000008 magnetization 56.9127049
augmentation part 199.3313458 magnetization 41.0534605
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.623464 electrons x Angstroem
Tr[quadrupol] -14424.285407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011372 eV
added-field ion interaction -25.827947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46518E+01 rms(broyden)= 0.46516E+01
rms(prec ) = 0.59085E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6769
2.1526 0.7429 0.4196 0.4196 0.1292 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.81290672
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400661.01337809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75167730
PAW double counting = 61660.45404285 -60033.59421332
entropy T*S EENTRO = -0.00776483
eigenvalues EBANDS = -2000.93595320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.90703338 eV
energy without entropy = -391.89926855 energy(sigma->0) = -391.90444510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9976
total energy-change (2. order) : 0.1538116E+02 (-0.7993635E+00)
number of electron 674.0000009 magnetization 55.9323588
augmentation part 200.3972586 magnetization 39.9032632
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.111475 electrons x Angstroem
Tr[quadrupol] -14416.170229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000364 eV
added-field ion interaction 4.950638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29882E+01 rms(broyden)= 0.29873E+01
rms(prec ) = 0.38018E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6376
2.0814 0.6230 0.6230 0.3783 0.3783 0.1280 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.60250018
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400464.90718835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.87795046
PAW double counting = 62420.35088338 -60802.91753371
entropy T*S EENTRO = 0.00966998
eigenvalues EBANDS = -2202.16780425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.52587311 eV
energy without entropy = -376.53554309 energy(sigma->0) = -376.52909644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10156
total energy-change (2. order) : 0.5912152E+00 (-0.3292464E+00)
number of electron 674.0000009 magnetization 55.3365944
augmentation part 200.8202508 magnetization 39.4282345
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.313681 electrons x Angstroem
Tr[quadrupol] -14411.192675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002879 eV
added-field ion interaction 10.186984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24952E+01 rms(broyden)= 0.24951E+01
rms(prec ) = 0.32242E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5919
2.0915 0.4561 0.4561 0.5426 0.4245 0.4245 0.1283 0.2114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.83633063
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400351.34721429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.53506506
PAW double counting = 62227.63733554 -60609.10333604
entropy T*S EENTRO = -0.00026714
eigenvalues EBANDS = -2320.11822091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.93465795 eV
energy without entropy = -375.93439081 energy(sigma->0) = -375.93456890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10104
total energy-change (2. order) : 0.1606001E+01 (-0.1281155E+00)
number of electron 674.0000009 magnetization 54.0141531
augmentation part 200.9142146 magnetization 38.2152936
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.332850 electrons x Angstroem
Tr[quadrupol] -14408.319939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003241 eV
added-field ion interaction 8.823320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16835E+01 rms(broyden)= 0.16835E+01
rms(prec ) = 0.20664E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6117
2.1288 0.6952 0.6952 0.6131 0.4114 0.4114 0.1282 0.2294 0.1929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.47230410
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400295.84827739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.06025657
PAW double counting = 62224.72685826 -60606.21169940
entropy T*S EENTRO = -0.01194418
eigenvalues EBANDS = -2371.14180411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.32865696 eV
energy without entropy = -374.31671278 energy(sigma->0) = -374.32467556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10442
total energy-change (2. order) :-0.2282021E+01 (-0.1242284E+00)
number of electron 674.0000009 magnetization 52.2853664
augmentation part 201.0231239 magnetization 36.5745966
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.403416 electrons x Angstroem
Tr[quadrupol] -14403.246180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004761 eV
added-field ion interaction 9.490279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11726E+01 rms(broyden)= 0.11724E+01
rms(prec ) = 0.12365E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6187
2.1107 0.8598 0.8598 0.5358 0.5358 0.3634 0.3634 0.1282 0.2344 0.1959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.13774333
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400194.98529996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.18058160
PAW double counting = 62295.65339723 -60677.89399250
entropy T*S EENTRO = -0.00772765
eigenvalues EBANDS = -2471.32102959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.61067835 eV
energy without entropy = -376.60295070 energy(sigma->0) = -376.60810247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10448
total energy-change (2. order) :-0.5008688E+01 (-0.1019695E+00)
number of electron 674.0000009 magnetization 49.4991300
augmentation part 201.0456033 magnetization 34.0137049
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.509381 electrons x Angstroem
Tr[quadrupol] -14401.269673
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007591 eV
added-field ion interaction 28.700870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13070E+01 rms(broyden)= 0.13070E+01
rms(prec ) = 0.15624E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6431
1.9611 1.0715 1.0715 0.6731 0.6731 0.3675 0.3675 0.3366 0.1282 0.2391
0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.34550447
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400150.50101717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.18312816
PAW double counting = 62257.43216933 -60638.66367936
entropy T*S EENTRO = -0.01144713
eigenvalues EBANDS = -2538.02967419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.61936671 eV
energy without entropy = -381.60791958 energy(sigma->0) = -381.61555100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11282
total energy-change (2. order) :-0.5373303E+01 (-0.1856518E+00)
number of electron 674.0000009 magnetization 47.0548224
augmentation part 200.6712548 magnetization 32.1793197
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.610507 electrons x Angstroem
Tr[quadrupol] -14401.687818
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010904 eV
added-field ion interaction 39.863385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10172E+01 rms(broyden)= 0.10172E+01
rms(prec ) = 0.11436E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6640
1.7609 1.7609 0.9683 0.6988 0.6988 0.5621 0.3672 0.3672 0.1282 0.2469
0.2256 0.1832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.50470645
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400169.52546307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.05101359
PAW double counting = 62117.86574468 -60495.94353800
entropy T*S EENTRO = -0.00380044
eigenvalues EBANDS = -2535.56698207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.99266965 eV
energy without entropy = -386.98886921 energy(sigma->0) = -386.99140284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10785
total energy-change (2. order) :-0.3838042E+01 (-0.1044523E+00)
number of electron 674.0000009 magnetization 44.7706754
augmentation part 200.4918179 magnetization 30.3107008
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.709531 electrons x Angstroem
Tr[quadrupol] -14401.961562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014728 eV
added-field ion interaction 50.563102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69109E+00 rms(broyden)= 0.69107E+00
rms(prec ) = 0.73523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6690
1.9467 1.9467 0.6761 0.6761 0.8145 0.7565 0.3767 0.3767 0.3438 0.1282
0.2362 0.2362 0.1827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.20059986
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400175.95690622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.42176128
PAW double counting = 62086.30342493 -60463.22548934
entropy T*S EENTRO = -0.00898847
eigenvalues EBANDS = -2542.19076338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.83071214 eV
energy without entropy = -390.82172366 energy(sigma->0) = -390.82771598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10532
total energy-change (2. order) :-0.3343234E+01 (-0.5504522E-01)
number of electron 674.0000009 magnetization 41.8375071
augmentation part 200.4841923 magnetization 28.0299693
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.770321 electrons x Angstroem
Tr[quadrupol] -14401.098934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017360 eV
added-field ion interaction 52.596825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66577E+00 rms(broyden)= 0.66576E+00
rms(prec ) = 0.74718E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7023
2.1021 2.1021 0.8687 0.8687 0.7116 0.7116 0.6156 0.3829 0.3829 0.1282
0.3124 0.2394 0.2241 0.1827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.23169094
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400160.23330620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.03625227
PAW double counting = 62118.06291040 -60495.26508845
entropy T*S EENTRO = -0.01238160
eigenvalues EBANDS = -2560.61967298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.17394643 eV
energy without entropy = -394.16156483 energy(sigma->0) = -394.16981923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11411
total energy-change (2. order) :-0.3364981E+01 (-0.8987446E-01)
number of electron 674.0000009 magnetization 38.3262689
augmentation part 200.4912263 magnetization 25.5295043
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.773106 electrons x Angstroem
Tr[quadrupol] -14400.593760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017486 eV
added-field ion interaction 52.787028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77159E+00 rms(broyden)= 0.77158E+00
rms(prec ) = 0.92042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7249
2.2730 2.2730 1.0605 1.0605 0.7067 0.7067 0.6209 0.3763 0.3763 0.3641
0.1282 0.2880 0.2323 0.2251 0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.42176820
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400149.31221112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.80555964
PAW double counting = 62127.55526144 -60505.08097707
entropy T*S EENTRO = -0.01469749
eigenvalues EBANDS = -2572.53928015
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.53892735 eV
energy without entropy = -397.52422986 energy(sigma->0) = -397.53402819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11961
total energy-change (2. order) :-0.3012788E+01 (-0.1162576E+00)
number of electron 674.0000009 magnetization 35.4474727
augmentation part 200.4384175 magnetization 23.9704947
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.749358 electrons x Angstroem
Tr[quadrupol] -14400.698143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016428 eV
added-field ion interaction 46.693902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77926E+00 rms(broyden)= 0.77925E+00
rms(prec ) = 0.93879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7406
2.4484 2.4484 1.1973 1.1973 0.6799 0.6799 0.5699 0.5699 0.3750 0.3750
0.1282 0.3227 0.1826 0.2326 0.2326 0.2104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.32969994
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400156.34661830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.81260658
PAW double counting = 62102.51511965 -60480.05191790
entropy T*S EENTRO = -0.01582486
eigenvalues EBANDS = -2560.42042948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.55171518 eV
energy without entropy = -400.53589032 energy(sigma->0) = -400.54644023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11583
total energy-change (2. order) :-0.2349274E+01 (-0.7387983E-01)
number of electron 674.0000009 magnetization 29.4462947
augmentation part 200.3324272 magnetization 19.0748405
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.673315 electrons x Angstroem
Tr[quadrupol] -14401.547831
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013263 eV
added-field ion interaction 39.946603 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68111E+00 rms(broyden)= 0.68110E+00
rms(prec ) = 0.82112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8335
3.8238 2.4323 1.3886 1.3886 0.6816 0.6816 0.6830 0.6830 0.3777 0.3777
0.3919 0.1282 0.2910 0.2390 0.2243 0.1827 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.58556586
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400176.99846338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.05458165
PAW double counting = 62043.16497214 -60420.33644082
entropy T*S EENTRO = -0.01865850
eigenvalues EBANDS = -2533.97819543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.90098930 eV
energy without entropy = -402.88233079 energy(sigma->0) = -402.89476979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13047
total energy-change (2. order) :-0.4411222E+01 (-0.2252873E+00)
number of electron 674.0000009 magnetization 26.2774341
augmentation part 200.0840398 magnetization 18.3943684
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.415277 electrons x Angstroem
Tr[quadrupol] -14403.888072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005045 eV
added-field ion interaction 19.681544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66282E+00 rms(broyden)= 0.66280E+00
rms(prec ) = 0.79836E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8477
4.4646 2.4991 1.4279 1.4279 0.6862 0.6862 0.6731 0.6731 0.4536 0.3773
0.3773 0.1282 0.2918 0.2610 0.2268 0.2268 0.1826 0.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.32872436
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400231.45862255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.75458434
PAW double counting = 61894.80987183 -60271.08454661
entropy T*S EENTRO = -0.02271366
eigenvalues EBANDS = -2461.26515861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.31221171 eV
energy without entropy = -407.28949805 energy(sigma->0) = -407.30464049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11766
total energy-change (2. order) :-0.2046077E+01 (-0.5858386E-01)
number of electron 674.0000009 magnetization 25.3214901
augmentation part 199.9735763 magnetization 18.9147801
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.231653 electrons x Angstroem
Tr[quadrupol] -14405.516261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001570 eV
added-field ion interaction 9.596589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64215E+00 rms(broyden)= 0.64215E+00
rms(prec ) = 0.77915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8038
4.4551 2.4939 1.4265 1.4265 0.6861 0.6861 0.6749 0.6749 0.4531 0.3774
0.3774 0.1282 0.2931 0.2618 0.2274 0.2274 0.1826 0.1950 0.0245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.24724447
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400263.51566975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.09528101
PAW double counting = 61811.99025247 -60187.86857478
entropy T*S EENTRO = -0.02127233
eigenvalues EBANDS = -2419.91119853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.35828826 eV
energy without entropy = -409.33701593 energy(sigma->0) = -409.35119749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10538
total energy-change (2. order) :-0.4504553E+00 (-0.7116628E-02)
number of electron 674.0000009 magnetization 24.4683321
augmentation part 199.9552306 magnetization 18.4910458
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.204401 electrons x Angstroem
Tr[quadrupol] -14406.588855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001222 eV
added-field ion interaction 16.395738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60070E+00 rms(broyden)= 0.60070E+00
rms(prec ) = 0.71831E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7781
4.4644 2.4971 1.4280 1.4280 0.6858 0.6858 0.6747 0.6747 0.4467 0.3773
0.3773 0.1282 0.2936 0.2582 0.2274 0.2274 0.1826 0.1941 0.1557 0.1557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.04674129
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400273.99042787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.69271069
PAW double counting = 61788.43298231 -60164.24738176
entropy T*S EENTRO = -0.02224461
eigenvalues EBANDS = -2416.34677278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.80874354 eV
energy without entropy = -409.78649892 energy(sigma->0) = -409.80132866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10756
total energy-change (2. order) :-0.4915139E+00 (-0.4684090E-02)
number of electron 674.0000009 magnetization 22.5477308
augmentation part 199.9427429 magnetization 16.9911586
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.182260 electrons x Angstroem
Tr[quadrupol] -14407.293453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000972 eV
added-field ion interaction 18.426325 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59283E+00 rms(broyden)= 0.59283E+00
rms(prec ) = 0.70002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7670
4.4842 2.5010 1.4309 1.4309 0.6852 0.6852 0.6766 0.6766 0.3450 0.3450
0.4418 0.3773 0.3773 0.2945 0.1282 0.2598 0.2279 0.2279 0.1826 0.1948
0.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.07757856
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400282.30268182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.24243924
PAW double counting = 61771.66196476 -60147.47313713
entropy T*S EENTRO = -0.02143955
eigenvalues EBANDS = -2410.11063065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.30025740 eV
energy without entropy = -410.27881784 energy(sigma->0) = -410.29311088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11792
total energy-change (2. order) :-0.8550595E+00 (-0.1161713E-01)
number of electron 674.0000009 magnetization 22.2474192
augmentation part 199.9250896 magnetization 17.6040140
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.017889 electrons x Angstroem
Tr[quadrupol] -14407.791479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 1.007933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67117E+00 rms(broyden)= 0.67117E+00
rms(prec ) = 0.82328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7558
4.4993 2.5053 1.4332 1.4332 0.6852 0.6852 0.6765 0.6765 0.4959 0.4959
0.4481 0.3773 0.3773 0.1282 0.2933 0.2625 0.2275 0.2275 0.1826 0.1955
0.1610 0.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.66014902
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400297.65907468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.57069233
PAW double counting = 61737.64606678 -60113.47224228
entropy T*S EENTRO = -0.01445564
eigenvalues EBANDS = -2377.51210158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.15531685 eV
energy without entropy = -411.14086122 energy(sigma->0) = -411.15049831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10693
total energy-change (2. order) : 0.2987994E+00 (-0.7380423E-03)
number of electron 674.0000009 magnetization 20.6920826
augmentation part 199.9220923 magnetization 16.1754728
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.018659 electrons x Angstroem
Tr[quadrupol] -14407.954707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -0.605959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67881E+00 rms(broyden)= 0.67881E+00
rms(prec ) = 0.83826E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8764
4.8668 2.5150 1.6849 1.6849 1.4301 1.4301 0.6879 0.6879 0.6536 0.6536
0.6526 0.3771 0.3771 0.3883 0.3883 0.1282 0.3000 0.2471 0.2361 0.2256
0.1827 0.1916 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.04625649
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400300.30549864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.89573587
PAW double counting = 61733.09182860 -60108.91405534
entropy T*S EENTRO = -0.01363827
eigenvalues EBANDS = -2373.28279535
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.85651743 eV
energy without entropy = -410.84287916 energy(sigma->0) = -410.85197134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12502
total energy-change (2. order) :-0.1630623E+00 (-0.4876443E-02)
number of electron 674.0000009 magnetization 22.0450513
augmentation part 199.8875019 magnetization 18.3496998
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.059066 electrons x Angstroem
Tr[quadrupol] -14409.247675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000102 eV
added-field ion interaction -1.565735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58531E+00 rms(broyden)= 0.58530E+00
rms(prec ) = 0.66839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8224
4.9563 2.4895 1.4414 1.4414 1.1096 1.1096 0.7011 0.6863 0.6863 0.6702
0.6382 0.6382 0.3770 0.3770 0.3687 0.3687 0.1282 0.2991 0.2464 0.2360
0.2256 0.1827 0.1915 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.08638812
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400318.58139536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.64226812
PAW double counting = 61709.25464388 -60085.00660856
entropy T*S EENTRO = -0.01113727
eigenvalues EBANDS = -2354.02938788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.01957976 eV
energy without entropy = -411.00844249 energy(sigma->0) = -411.01586734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11117
total energy-change (2. order) :-0.3403858E+00 (-0.2180045E-02)
number of electron 674.0000009 magnetization 23.9667688
augmentation part 199.9076877 magnetization 19.5738113
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.037811 electrons x Angstroem
Tr[quadrupol] -14408.286117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction -0.663864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65300E+00 rms(broyden)= 0.65299E+00
rms(prec ) = 0.78375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8588
5.0174 2.4859 2.2163 1.4513 1.4513 1.0761 1.0761 0.6849 0.6849 0.7085
0.6240 0.6240 0.3769 0.3769 0.3781 0.3781 0.1282 0.2999 0.2485 0.2358
0.2255 0.1922 0.1826 0.1785 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.98832004
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400306.68580215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.38084546
PAW double counting = 61729.30583413 -60105.12088896
entropy T*S EENTRO = -0.01379701
eigenvalues EBANDS = -2366.84012628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.35996557 eV
energy without entropy = -411.34616857 energy(sigma->0) = -411.35536657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12074
total energy-change (2. order) : 0.5021717E+00 (-0.3859831E-02)
number of electron 674.0000009 magnetization 24.8800188
augmentation part 199.9172130 magnetization 19.5566671
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.003510 electrons x Angstroem
Tr[quadrupol] -14407.336457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.051158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66374E+00 rms(broyden)= 0.66374E+00
rms(prec ) = 0.81078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9077
4.9788 3.8081 2.5236 1.4732 1.4732 1.1814 1.1814 0.6852 0.6852 0.7115
0.6228 0.6228 0.3768 0.3768 0.4041 0.4041 0.3026 0.1282 0.2597 0.2318
0.2318 0.2238 0.1906 0.1827 0.1681 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.70338285
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400296.12305870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.94938869
PAW double counting = 61749.95388918 -60125.78015126
entropy T*S EENTRO = -0.01791199
eigenvalues EBANDS = -2378.16898182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.85779386 eV
energy without entropy = -410.83988187 energy(sigma->0) = -410.85182320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10452
total energy-change (2. order) : 0.1322176E+00 (-0.7246354E-03)
number of electron 674.0000009 magnetization 30.0813629
augmentation part 199.9135787 magnetization 24.2864460
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.019351 electrons x Angstroem
Tr[quadrupol] -14407.228759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 0.224283 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61696E+00 rms(broyden)= 0.61696E+00
rms(prec ) = 0.73932E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1434
9.7177 5.3874 2.5649 1.5475 1.5475 1.2256 1.2256 0.6855 0.6855 0.7035
0.7035 0.6091 0.4998 0.4998 0.3768 0.3768 0.3386 0.3386 0.1282 0.2942
0.2437 0.2367 0.2255 0.1827 0.1914 0.1698 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.87649746
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400296.73381154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.07290600
PAW double counting = 61750.66123143 -60126.41763374
entropy T*S EENTRO = -0.02151107
eigenvalues EBANDS = -2377.78890401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.72557628 eV
energy without entropy = -410.70406521 energy(sigma->0) = -410.71840592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15509
total energy-change (2. order) : 0.4814890E+00 (-0.1794134E-01)
number of electron 674.0000009 magnetization 33.0300086
augmentation part 199.9053689 magnetization 24.5302201
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.056984 electrons x Angstroem
Tr[quadrupol] -14406.236914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000095 eV
added-field ion interaction 0.320424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54790E+00 rms(broyden)= 0.54789E+00
rms(prec ) = 0.63653E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2054
11.6652 5.7649 2.4768 1.4830 1.4830 1.2821 1.2821 0.6845 0.6845 0.6987
0.6934 0.6934 0.6515 0.6515 0.3769 0.3769 0.3564 0.3564 0.1282 0.2973
0.2537 0.2398 0.2355 0.2257 0.1827 0.1914 0.1693 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.97255448
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400291.68555034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.91501530
PAW double counting = 61767.36373840 -60142.92870091
entropy T*S EENTRO = -0.01136661
eigenvalues EBANDS = -2383.49542682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.24408732 eV
energy without entropy = -410.23272070 energy(sigma->0) = -410.24029845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14869
total energy-change (2. order) :-0.3048884E+00 (-0.1020135E-01)
number of electron 674.0000009 magnetization 32.7108839
augmentation part 199.9121243 magnetization 23.1320654
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.028316 electrons x Angstroem
Tr[quadrupol] -14405.804064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 0.074736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61762E+00 rms(broyden)= 0.61762E+00
rms(prec ) = 0.71784E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1283
10.2854 5.9349 2.4654 1.5048 1.5048 1.2060 1.2060 0.6847 0.6847 0.7005
0.7005 0.6934 0.6252 0.6252 0.3454 0.3768 0.3768 0.3537 0.3537 0.1282
0.2969 0.2561 0.2412 0.2362 0.2256 0.1827 0.1914 0.1694 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.72693818
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400287.56473077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.03739939
PAW double counting = 61796.15720679 -60171.79299488
entropy T*S EENTRO = -0.01069496
eigenvalues EBANDS = -2387.72774865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.54897571 eV
energy without entropy = -410.53828075 energy(sigma->0) = -410.54541072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10365
total energy-change (2. order) :-0.1066074E+00 (-0.2029064E-03)
number of electron 674.0000009 magnetization 16.2599924
augmentation part 199.9106420 magnetization 6.7616932
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.020660 electrons x Angstroem
Tr[quadrupol] -14405.867131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -0.007111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61373E+00 rms(broyden)= 0.61373E+00
rms(prec ) = 0.71750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0870
8.1509 4.0772 4.0772 2.2894 1.5399 1.5399 1.0371 1.0371 0.6840 0.6840
0.7927 0.7927 0.7681 0.6110 0.6110 0.3768 0.3768 0.3933 0.3705 0.1282
0.3068 0.2903 0.2595 0.2441 0.2361 0.2255 0.1827 0.1914 0.1696 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64510148
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400288.48114093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.91352542
PAW double counting = 61792.50727265 -60168.12977292
entropy T*S EENTRO = -0.01019902
eigenvalues EBANDS = -2386.72601899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.65558311 eV
energy without entropy = -410.64538409 energy(sigma->0) = -410.65218343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17890
total energy-change (2. order) :-0.1291460E+01 (-0.9119190E-01)
number of electron 674.0000009 magnetization 5.5339541
augmentation part 199.8798993 magnetization 2.7562378
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.273685 electrons x Angstroem
Tr[quadrupol] -14411.185981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002191 eV
added-field ion interaction -0.722366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69051E+00 rms(broyden)= 0.69046E+00
rms(prec ) = 0.82193E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1606
9.8847 4.7311 4.7311 2.2434 1.5294 1.5294 1.0344 1.0344 0.8747 0.8747
0.6841 0.6841 0.7490 0.5841 0.5841 0.4734 0.3768 0.3768 0.3662 0.1282
0.3139 0.2972 0.2740 0.2437 0.2365 0.2255 0.1827 0.1914 0.2056 0.1695
0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.92766799
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400348.65208271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.25280289
PAW double counting = 61659.26519335 -60035.15387023
entropy T*S EENTRO = -0.00081361
eigenvalues EBANDS = -2325.21158968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.94704281 eV
energy without entropy = -411.94622921 energy(sigma->0) = -411.94677161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17644
total energy-change (2. order) :-0.7262352E+00 (-0.3817817E-01)
number of electron 674.0000009 magnetization -1.7503785
augmentation part 199.8935175 magnetization -2.5049863
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.443114 electrons x Angstroem
Tr[quadrupol] -14414.493107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005744 eV
added-field ion interaction -5.135818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54204E+00 rms(broyden)= 0.54203E+00
rms(prec ) = 0.65084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2105
12.6575 4.5334 4.5334 2.1478 1.4955 1.4955 1.0842 1.0842 0.9059 0.9059
0.6842 0.6842 0.7469 0.5511 0.5511 0.5604 0.3768 0.3768 0.4395 0.3322
0.3322 0.1282 0.2906 0.2500 0.2420 0.2366 0.2255 0.1914 0.1827 0.1659
0.1698 0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.51066332
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400385.32588025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.49571502
PAW double counting = 61596.56336408 -59972.75006092
entropy T*S EENTRO = 0.00308604
eigenvalues EBANDS = -2283.79581446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.67327798 eV
energy without entropy = -412.67636403 energy(sigma->0) = -412.67430666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17031
total energy-change (2. order) : 0.2649951E-02 (-0.2353605E-01)
number of electron 674.0000009 magnetization 2.2296377
augmentation part 199.9489966 magnetization 2.8347726
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.555500 electrons x Angstroem
Tr[quadrupol] -14416.579220
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009028 eV
added-field ion interaction -9.753206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61880E+00 rms(broyden)= 0.61879E+00
rms(prec ) = 0.69642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
12.6977 4.0068 4.0068 2.0344 1.5104 1.5104 1.2552 1.2552 0.8877 0.8877
0.6839 0.6839 0.7285 0.6107 0.6107 0.5571 0.5571 0.3768 0.3768 0.3631
0.3631 0.1282 0.3290 0.2965 0.2572 0.2434 0.2361 0.2256 0.1914 0.1827
0.1660 0.1696 0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.88999146
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400402.12978743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.43100515
PAW double counting = 61594.75172122 -59971.47050889
entropy T*S EENTRO = 0.01178687
eigenvalues EBANDS = -2261.78048561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.67062803 eV
energy without entropy = -412.68241491 energy(sigma->0) = -412.67455699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15064
total energy-change (2. order) :-0.5753099E+00 (-0.6393023E-02)
number of electron 674.0000009 magnetization 5.5714228
augmentation part 199.9626024 magnetization 5.7326918
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.537131 electrons x Angstroem
Tr[quadrupol] -14415.770869
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008440 eV
added-field ion interaction -11.033287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44881E+00 rms(broyden)= 0.44880E+00
rms(prec ) = 0.55412E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1966
13.6605 3.9727 3.9727 1.7732 1.6434 1.6434 1.4749 1.4749 1.0335 1.0335
0.6829 0.6829 0.7013 0.7013 0.5995 0.5995 0.5860 0.3768 0.3768 0.4524
0.3620 0.1282 0.3290 0.3060 0.2850 0.2472 0.2431 0.2359 0.2256 0.1914
0.1827 0.1659 0.1695 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.61049775
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400388.26229409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74272736
PAW double counting = 61657.96307786 -60035.04375800
entropy T*S EENTRO = 0.00518280
eigenvalues EBANDS = -2273.88702077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.24593791 eV
energy without entropy = -413.25112070 energy(sigma->0) = -413.24766551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16318
total energy-change (2. order) :-0.1136793E+01 (-0.1126761E-01)
number of electron 674.0000009 magnetization 3.8730817
augmentation part 199.9925333 magnetization 3.2820343
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.523454 electrons x Angstroem
Tr[quadrupol] -14415.609762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008016 eV
added-field ion interaction -10.752346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36357E+00 rms(broyden)= 0.36357E+00
rms(prec ) = 0.42247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2296
15.1814 4.0990 4.0990 1.8497 1.8497 1.5676 1.3951 1.3951 1.1221 1.1221
0.6833 0.6833 0.7521 0.7521 0.5580 0.5580 0.5553 0.5553 0.3768 0.3768
0.3856 0.3450 0.3230 0.1282 0.2919 0.2550 0.2434 0.2362 0.2256 0.1827
0.1911 0.1911 0.1659 0.1697 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.89186362
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400378.02006409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.42900661
PAW double counting = 61716.49632420 -60094.11692208
entropy T*S EENTRO = 0.00136050
eigenvalues EBANDS = -2283.68994901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.38273105 eV
energy without entropy = -414.38409156 energy(sigma->0) = -414.38318455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15636
total energy-change (2. order) :-0.8315929E+00 (-0.6419077E-02)
number of electron 674.0000009 magnetization 1.6122211
augmentation part 200.0129024 magnetization 1.3030567
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.548115 electrons x Angstroem
Tr[quadrupol] -14416.741439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008789 eV
added-field ion interaction -11.258923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21638E+00 rms(broyden)= 0.21637E+00
rms(prec ) = 0.24261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2521
16.5471 4.1081 4.1081 1.9576 1.9576 1.6178 1.2904 1.2904 1.1512 1.1512
0.8241 0.8241 0.6835 0.6835 0.5774 0.5774 0.5346 0.5346 0.4946 0.3768
0.3768 0.1282 0.3471 0.3300 0.2986 0.2986 0.2522 0.2427 0.2361 0.2256
0.1914 0.1827 0.1771 0.1695 0.1661 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.38451301
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400385.60713603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.47383240
PAW double counting = 61705.01677017 -60082.86337092
entropy T*S EENTRO = 0.00365212
eigenvalues EBANDS = -2275.24823385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.21432391 eV
energy without entropy = -415.21797603 energy(sigma->0) = -415.21554128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14982
total energy-change (2. order) :-0.7343672E+00 (-0.4040763E-02)
number of electron 674.0000009 magnetization 2.0169783
augmentation part 200.0186684 magnetization 2.1128528
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.583761 electrons x Angstroem
Tr[quadrupol] -14417.738687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009970 eV
added-field ion interaction -11.991134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24900E+00 rms(broyden)= 0.24899E+00
rms(prec ) = 0.31783E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2550
17.1485 4.1540 4.1540 2.0257 2.0257 1.6779 1.2640 1.2640 1.1581 1.1581
0.8526 0.8526 0.6831 0.6831 0.6018 0.6018 0.6114 0.4901 0.4901 0.3768
0.3768 0.3671 0.3671 0.1282 0.3164 0.3164 0.2839 0.2535 0.2432 0.2361
0.2256 0.1914 0.1827 0.1724 0.1695 0.1661 0.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.65112231
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400393.50102240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.73226709
PAW double counting = 61670.84390855 -60048.65860500
entropy T*S EENTRO = 0.00443534
eigenvalues EBANDS = -2266.64644615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.94869106 eV
energy without entropy = -415.95312640 energy(sigma->0) = -415.95016951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13798
total energy-change (2. order) :-0.4203885E+00 (-0.2999554E-02)
number of electron 674.0000009 magnetization 2.6106963
augmentation part 200.0230456 magnetization 2.6150805
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.605007 electrons x Angstroem
Tr[quadrupol] -14417.015546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010708 eV
added-field ion interaction -32.283782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24584E+00 rms(broyden)= 0.24583E+00
rms(prec ) = 0.32119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2708
17.6499 4.2535 4.2535 2.1108 2.1108 1.6741 1.2744 1.2744 1.2596 1.2596
0.8729 0.8729 0.6823 0.6823 0.6879 0.6879 0.6267 0.5424 0.5424 0.5051
0.3768 0.3768 0.3699 0.3420 0.1282 0.3205 0.2906 0.2649 0.2256 0.2358
0.2465 0.2430 0.1914 0.1827 0.1732 0.1695 0.1661 0.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.35773547
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400389.20511155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.29378562
PAW double counting = 61666.30075719 -60044.08931473
entropy T*S EENTRO = 0.00287311
eigenvalues EBANDS = -2250.65545387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36907957 eV
energy without entropy = -416.37195267 energy(sigma->0) = -416.37003727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14021
total energy-change (2. order) :-0.2250539E+00 (-0.3403802E-02)
number of electron 674.0000009 magnetization 1.8306383
augmentation part 200.0442318 magnetization 1.6831644
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.587693 electrons x Angstroem
Tr[quadrupol] -14415.925131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010104 eV
added-field ion interaction -41.880628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21259E+00 rms(broyden)= 0.21259E+00
rms(prec ) = 0.26861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2946
18.8287 4.1684 4.1684 2.3034 2.3034 1.5095 1.4351 1.4351 1.3143 1.3143
0.9190 0.9190 0.6831 0.6831 0.6993 0.6993 0.6026 0.6026 0.5582 0.5582
0.3768 0.3768 0.3633 0.3633 0.1282 0.3306 0.3065 0.2911 0.2547 0.2256
0.2357 0.2433 0.2410 0.1914 0.1827 0.1730 0.1696 0.1661 0.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.76149361
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400372.25121455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.99305170
PAW double counting = 61677.87580954 -60055.70411316
entropy T*S EENTRO = 0.00293413
eigenvalues EBANDS = -2257.89774397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59413351 eV
energy without entropy = -416.59706765 energy(sigma->0) = -416.59511156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13827
total energy-change (2. order) :-0.1897097E+00 (-0.2479762E-02)
number of electron 674.0000009 magnetization 0.9775675
augmentation part 200.0809392 magnetization 0.9095057
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.572345 electrons x Angstroem
Tr[quadrupol] -14414.937954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009583 eV
added-field ion interaction -44.202229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12757E+00 rms(broyden)= 0.12756E+00
rms(prec ) = 0.14453E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3013
19.9316 3.9898 3.9898 2.4033 2.4033 1.5123 1.5123 1.3088 1.3088 1.4371
0.9229 0.9229 0.6833 0.6833 0.7080 0.7080 0.6254 0.6254 0.5530 0.5258
0.5258 0.3768 0.3768 0.3882 0.3492 0.1282 0.3274 0.3018 0.2877 0.2531
0.2432 0.2366 0.2256 0.2314 0.1914 0.1827 0.1730 0.1696 0.1661 0.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.44041276
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400345.47341135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65654365
PAW double counting = 61694.62788451 -60072.59683785
entropy T*S EENTRO = 0.00209576
eigenvalues EBANDS = -2282.06617993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78384325 eV
energy without entropy = -416.78593900 energy(sigma->0) = -416.78454183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11737
total energy-change (2. order) :-0.2772978E+00 (-0.6988220E-03)
number of electron 674.0000009 magnetization 0.7562203
augmentation part 200.1045079 magnetization 0.8398103
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.545469 electrons x Angstroem
Tr[quadrupol] -14414.619770
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008705 eV
added-field ion interaction -42.126609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11352E+00 rms(broyden)= 0.11352E+00
rms(prec ) = 0.13051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3012
20.5314 3.8819 3.8819 2.4100 2.4100 1.5995 1.5995 1.2796 1.2796 1.4568
0.9782 0.9782 0.6830 0.6830 0.7924 0.7924 0.6607 0.6607 0.5356 0.5356
0.5514 0.3768 0.3768 0.4451 0.3656 0.3542 0.1282 0.3160 0.2902 0.2820
0.2523 0.2427 0.2256 0.2365 0.2320 0.1914 0.1827 0.1730 0.1696 0.1661
0.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.51691172
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400331.03711186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29720280
PAW double counting = 61698.42406021 -60076.48193062
entropy T*S EENTRO = 0.00198806
eigenvalues EBANDS = -2298.40791050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06114101 eV
energy without entropy = -417.06312907 energy(sigma->0) = -417.06180370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11281
total energy-change (2. order) :-0.7012355E-01 (-0.5258203E-03)
number of electron 674.0000009 magnetization 0.8148917
augmentation part 200.1292406 magnetization 0.9251414
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.501269 electrons x Angstroem
Tr[quadrupol] -14414.000161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007351 eV
added-field ion interaction -38.712973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98957E-01 rms(broyden)= 0.98956E-01
rms(prec ) = 0.11608E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3039
20.8185 3.8301 3.8301 2.4313 2.4313 1.6530 1.6035 1.6035 1.2588 1.2588
1.0535 1.0535 0.9463 0.9463 0.6829 0.6829 0.6795 0.6795 0.5816 0.5816
0.5442 0.5442 0.3768 0.3768 0.3897 0.3550 0.1282 0.3335 0.3116 0.2915
0.2747 0.2517 0.2429 0.2363 0.2256 0.2307 0.1914 0.1827 0.1730 0.1696
0.1661 0.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.93190156
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400311.29624636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13711900
PAW double counting = 61705.32738252 -60083.45809151
entropy T*S EENTRO = 0.00195634
eigenvalues EBANDS = -2321.40093529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13126456 eV
energy without entropy = -417.13322089 energy(sigma->0) = -417.13191667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11819
total energy-change (2. order) :-0.9399424E-01 (-0.6484053E-03)
number of electron 674.0000009 magnetization 0.8196539
augmentation part 200.1486016 magnetization 0.8854463
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.446641 electrons x Angstroem
Tr[quadrupol] -14413.112074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005836 eV
added-field ion interaction -33.161459 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78267E-01 rms(broyden)= 0.78266E-01
rms(prec ) = 0.89477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3043
21.0708 3.7978 3.7978 2.4498 2.4498 2.0703 1.6135 1.6135 1.2598 1.2598
1.0244 1.0244 1.0560 1.0560 0.6830 0.6830 0.7045 0.7045 0.5981 0.5981
0.5459 0.5459 0.3768 0.3768 0.4345 0.3772 0.3519 0.1282 0.3264 0.3092
0.2913 0.2722 0.2516 0.2429 0.2363 0.2256 0.2306 0.1914 0.1827 0.1730
0.1696 0.1661 0.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.48493049
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400285.44454072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95659904
PAW double counting = 61712.18795335 -60090.33937358
entropy T*S EENTRO = 0.00197675
eigenvalues EBANDS = -2352.69845332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22525879 eV
energy without entropy = -417.22723554 energy(sigma->0) = -417.22591771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12009
total energy-change (2. order) :-0.8913052E-01 (-0.6986782E-03)
number of electron 674.0000009 magnetization 0.7863493
augmentation part 200.1670944 magnetization 0.8106180
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.389935 electrons x Angstroem
Tr[quadrupol] -14412.465159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004448 eV
added-field ion interaction -19.643888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57629E-01 rms(broyden)= 0.57626E-01
rms(prec ) = 0.63262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3208
21.3180 3.7680 3.7680 3.4271 2.2752 2.2752 1.7153 1.7153 1.2621 1.2621
1.0173 1.0173 1.0679 1.0679 0.6830 0.6830 0.7133 0.7133 0.6704 0.6704
0.5393 0.5393 0.5658 0.3768 0.3768 0.3993 0.3546 0.3465 0.1282 0.3140
0.2924 0.2924 0.2664 0.2513 0.2428 0.2363 0.2256 0.2305 0.1914 0.1827
0.1730 0.1696 0.1661 0.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.00388947
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400256.43906188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77851461
PAW double counting = 61717.48495028 -60095.64181312
entropy T*S EENTRO = 0.00151742
eigenvalues EBANDS = -2395.12803528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31438931 eV
energy without entropy = -417.31590673 energy(sigma->0) = -417.31489512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12719
total energy-change (2. order) :-0.6100763E-01 (-0.1180805E-02)
number of electron 674.0000009 magnetization 0.4993103
augmentation part 200.1932361 magnetization 0.4678354
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.296704 electrons x Angstroem
Tr[quadrupol] -14410.939930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002575 eV
added-field ion interaction -11.406145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43013E-01 rms(broyden)= 0.43009E-01
rms(prec ) = 0.45735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3432
21.7060 3.7532 3.7532 3.4185 2.3392 1.6978 1.6978 1.2398 1.2398 0.9601
0.9601 0.8892 0.7401 0.7401 0.7510 0.6861 0.5417 0.5417 0.4549 0.4549
0.4696 0.4204 0.3739 0.1302 0.3119 0.3119 0.3193 0.1626 0.1663 0.1709
0.1729 0.1831 0.1921 0.2887 0.2818 0.2532 0.2555 0.2408 0.2273 0.2311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.24350539
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400215.64566010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59988924
PAW double counting = 61725.10646082 -60103.29695276
entropy T*S EENTRO = 0.00142000
eigenvalues EBANDS = -2444.00970873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37539695 eV
energy without entropy = -417.37681694 energy(sigma->0) = -417.37587028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10774
total energy-change (2. order) :-0.6807022E-01 (-0.2149033E-03)
number of electron 674.0000009 magnetization 0.3051677
augmentation part 200.1998161 magnetization 0.3194283
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.281327 electrons x Angstroem
Tr[quadrupol] -14410.601080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002315 eV
added-field ion interaction -11.654390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38781E-01 rms(broyden)= 0.38780E-01
rms(prec ) = 0.40114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3371
21.7233 3.7421 3.7421 3.5186 2.3596 1.5981 1.5981 1.2363 1.2363 1.5886
0.9501 0.9501 0.7386 0.7386 0.7217 0.7217 0.5534 0.5534 0.5270 0.5270
0.4637 0.4212 0.3964 0.1189 0.3552 0.3118 0.3118 0.1626 0.1662 0.1705
0.1729 0.1834 0.1918 0.3079 0.2765 0.2880 0.2528 0.2273 0.2312 0.2456
0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.99551994
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400208.14907071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50941655
PAW double counting = 61726.78590697 -60105.02795971
entropy T*S EENTRO = 0.00152531
eigenvalues EBANDS = -2451.18445471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44346717 eV
energy without entropy = -417.44499248 energy(sigma->0) = -417.44397560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11177
total energy-change (2. order) :-0.6074756E-01 (-0.2634520E-03)
number of electron 674.0000009 magnetization 0.3525479
augmentation part 200.2044626 magnetization 0.3870029
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.240025 electrons x Angstroem
Tr[quadrupol] -14409.826743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001685 eV
added-field ion interaction -9.943390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36768E-01 rms(broyden)= 0.36767E-01
rms(prec ) = 0.42456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3348
21.6198 3.7280 3.7280 3.5740 2.3938 2.3938 1.5082 1.5082 1.2206 1.2206
0.9369 0.9369 0.7505 0.7505 0.7803 0.7803 0.5508 0.5508 0.5873 0.5873
0.5279 0.4733 0.1141 0.4040 0.3666 0.3490 0.3061 0.3061 0.1626 0.1662
0.1704 0.1730 0.1834 0.1917 0.3044 0.2884 0.2739 0.2273 0.2520 0.2312
0.2423 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.70714967
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400192.96463874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41940908
PAW double counting = 61731.01257680 -60109.29403643
entropy T*S EENTRO = 0.00169776
eigenvalues EBANDS = -2468.01202206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.50421473 eV
energy without entropy = -417.50591249 energy(sigma->0) = -417.50478065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11277
total energy-change (2. order) :-0.2350433E-01 (-0.2315089E-03)
number of electron 674.0000009 magnetization 0.3216072
augmentation part 200.2005251 magnetization 0.3325516
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.211403 electrons x Angstroem
Tr[quadrupol] -14409.243986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001307 eV
added-field ion interaction -8.757697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36770E-01 rms(broyden)= 0.36770E-01
rms(prec ) = 0.48517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3511
21.5499 4.3050 3.7259 3.7259 2.6192 2.6192 1.6055 1.6055 1.2094 1.2094
0.9638 0.9638 0.8411 0.8411 0.7227 0.7227 0.7596 0.5543 0.5543 0.5840
0.5840 0.4878 0.1149 0.4118 0.3848 0.3848 0.3313 0.3066 0.3066 0.1626
0.1662 0.1703 0.1730 0.1835 0.1916 0.3023 0.2875 0.2725 0.2271 0.2520
0.2314 0.2416 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.89322061
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400182.52138141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38540276
PAW double counting = 61737.23960439 -60115.53425335
entropy T*S EENTRO = 0.00150198
eigenvalues EBANDS = -2479.61746323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52771905 eV
energy without entropy = -417.52922103 energy(sigma->0) = -417.52821971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11797
total energy-change (2. order) :-0.4156612E-01 (-0.3215388E-03)
number of electron 674.0000009 magnetization 0.0868247
augmentation part 200.1949909 magnetization 0.0875800
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.186152 electrons x Angstroem
Tr[quadrupol] -14408.601740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001014 eV
added-field ion interaction -7.156213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33579E-01 rms(broyden)= 0.33579E-01
rms(prec ) = 0.44919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3871
21.5651 6.5042 3.7269 3.7269 2.8136 2.1674 1.6259 1.6259 1.2132 1.2132
1.2837 0.9736 0.9736 0.7331 0.7331 0.7261 0.7261 0.6682 0.6682 0.5554
0.5554 0.5222 0.4405 0.3925 0.3925 0.1225 0.3508 0.3252 0.3031 0.3031
0.1626 0.1663 0.1702 0.1729 0.1837 0.1916 0.2974 0.2889 0.2732 0.2521
0.2272 0.2316 0.2418 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.49499839
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400170.21740883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33597201
PAW double counting = 61744.80246119 -60123.10214420
entropy T*S EENTRO = 0.00127232
eigenvalues EBANDS = -2493.51008524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56928517 eV
energy without entropy = -417.57055749 energy(sigma->0) = -417.56970928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11544
total energy-change (2. order) :-0.6903066E-01 (-0.2144168E-03)
number of electron 674.0000009 magnetization 0.0549950
augmentation part 200.1976812 magnetization 0.0850672
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.174765 electrons x Angstroem
Tr[quadrupol] -14408.116108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000894 eV
added-field ion interaction -6.197025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20868E-01 rms(broyden)= 0.20867E-01
rms(prec ) = 0.26081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2401
15.4192 4.5770 3.8796 3.8796 2.5184 2.1285 1.1054 1.1054 1.3654 1.1973
1.1973 0.8326 0.8326 0.7134 0.7134 0.6874 0.6384 0.5477 0.5477 0.0652
0.5156 0.5093 0.3898 0.3753 0.3510 0.1624 0.1665 0.1694 0.1726 0.1916
0.2131 0.3145 0.3052 0.2934 0.2824 0.2712 0.2552 0.2328 0.2413 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.45430693
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400159.84718193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25653998
PAW double counting = 61745.87532617 -60124.17176254
entropy T*S EENTRO = 0.00134146
eigenvalues EBANDS = -2504.83253509
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63831583 eV
energy without entropy = -417.63965729 energy(sigma->0) = -417.63876298
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10481
total energy-change (2. order) :-0.1344195E-01 (-0.4905772E-04)
number of electron 674.0000009 magnetization 0.0379081
augmentation part 200.2021798 magnetization 0.0633587
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.181092 electrons x Angstroem
Tr[quadrupol] -14408.101117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000959 eV
added-field ion interaction -6.421403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15911E-01 rms(broyden)= 0.15911E-01
rms(prec ) = 0.17492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2709
16.3070 5.2200 3.8774 3.8774 2.5292 1.9464 1.9464 1.1370 1.1370 1.1735
1.1735 0.8257 0.8257 0.7682 0.7682 0.6674 0.6674 0.5477 0.5477 0.5950
0.5360 0.0650 0.3943 0.3746 0.3687 0.3306 0.1624 0.1665 0.1694 0.1726
0.1915 0.2114 0.3124 0.3001 0.2926 0.2831 0.2712 0.2328 0.2512 0.2416
0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.22986267
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400159.13506681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23667037
PAW double counting = 61741.10759052 -60119.38818732
entropy T*S EENTRO = 0.00140653
eigenvalues EBANDS = -2505.32968293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65175777 eV
energy without entropy = -417.65316430 energy(sigma->0) = -417.65222662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11237
total energy-change (2. order) :-0.5530363E-01 (-0.8214848E-04)
number of electron 674.0000009 magnetization -0.0024540
augmentation part 200.1998237 magnetization 0.0118858
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.179474 electrons x Angstroem
Tr[quadrupol] -14407.813614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000942 eV
added-field ion interaction -6.364017 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12566E-01 rms(broyden)= 0.12565E-01
rms(prec ) = 0.15218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2964
17.4021 5.6446 3.8277 3.8277 2.5324 2.0373 2.0373 1.1774 1.1774 1.2087
1.2087 0.8500 0.8500 0.7901 0.7901 0.7090 0.7090 0.5547 0.5547 0.6170
0.5354 0.0665 0.4407 0.3747 0.3747 0.3642 0.1624 0.1665 0.1696 0.1726
0.3200 0.1914 0.2113 0.3008 0.3008 0.2813 0.2328 0.2414 0.2414 0.2544
0.2694 0.2714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.28726630
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400154.69686310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18340100
PAW double counting = 61743.23317918 -60121.51424496
entropy T*S EENTRO = 0.00119751
eigenvalues EBANDS = -2509.82664652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70706140 eV
energy without entropy = -417.70825891 energy(sigma->0) = -417.70746057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10709
total energy-change (2. order) :-0.4452726E-01 (-0.3049285E-04)
number of electron 674.0000009 magnetization -0.1312179
augmentation part 200.1984479 magnetization -0.1168204
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.183542 electrons x Angstroem
Tr[quadrupol] -14407.690899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000986 eV
added-field ion interaction -6.508260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18434E-01 rms(broyden)= 0.18433E-01
rms(prec ) = 0.25864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3215
18.8834 5.8728 3.6382 3.6382 2.5189 2.1113 2.1113 1.2476 1.2476 1.2914
1.2914 1.0900 0.8792 0.7980 0.7327 0.7327 0.6493 0.6493 0.5609 0.5609
0.5397 0.0686 0.4370 0.3982 0.3982 0.3736 0.3344 0.3188 0.1624 0.1665
0.1696 0.1725 0.1914 0.2112 0.3019 0.2921 0.2839 0.2703 0.2661 0.2328
0.2499 0.2411 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.14297979
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400153.16923448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14229511
PAW double counting = 61743.59688669 -60121.88007534
entropy T*S EENTRO = 0.00115597
eigenvalues EBANDS = -2511.21124560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75158867 eV
energy without entropy = -417.75274464 energy(sigma->0) = -417.75197399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10443
total energy-change (2. order) :-0.3800449E-01 (-0.1603579E-04)
number of electron 674.0000009 magnetization -0.1554007
augmentation part 200.1989878 magnetization -0.1185112
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.190157 electrons x Angstroem
Tr[quadrupol] -14407.657567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001058 eV
added-field ion interaction -6.742825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21510E-01 rms(broyden)= 0.21510E-01
rms(prec ) = 0.29854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3189
19.3518 5.9226 3.5943 3.5943 2.5273 2.1327 2.1327 1.2507 1.2507 1.2905
1.2905 1.2500 0.8951 0.7453 0.7453 0.7989 0.6459 0.6459 0.5669 0.5669
0.0662 0.5411 0.5023 0.5023 0.3913 0.3682 0.3732 0.1624 0.1665 0.1697
0.1726 0.3235 0.3235 0.2119 0.1914 0.2978 0.2978 0.2830 0.2715 0.2326
0.2512 0.2512 0.2414 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.90834222
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400153.00449992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10725400
PAW double counting = 61742.62252679 -60120.91253529
entropy T*S EENTRO = 0.00118798
eigenvalues EBANDS = -2511.13751812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78959316 eV
energy without entropy = -417.79078113 energy(sigma->0) = -417.78998915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8176
total energy-change (2. order) :-0.7775862E-02 (-0.4462417E-05)
number of electron 674.0000009 magnetization -0.0954160
augmentation part 200.1991082 magnetization -0.0528294
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.191904 electrons x Angstroem
Tr[quadrupol] -14407.341436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001077 eV
added-field ion interaction -13.103041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17512E-01 rms(broyden)= 0.17512E-01
rms(prec ) = 0.23609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2096
14.3616 5.8332 2.9946 2.9946 2.3047 2.3047 1.4745 1.4745 1.2042 1.2042
1.2407 0.7427 0.7427 0.7924 0.7493 0.6741 0.5621 0.5621 0.0704 0.4938
0.4608 0.4608 0.3802 0.3802 0.1624 0.1665 0.1691 0.1726 0.1931 0.3466
0.3273 0.3027 0.2927 0.2927 0.2692 0.2320 0.2430 0.2434 0.2527 0.2527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.54810664
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400153.78357071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10116282
PAW double counting = 61742.37632673 -60120.66870740
entropy T*S EENTRO = 0.00126833
eigenvalues EBANDS = -2503.99760463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79736902 eV
energy without entropy = -417.79863735 energy(sigma->0) = -417.79779180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8156
total energy-change (2. order) :-0.4614749E-02 (-0.4368647E-05)
number of electron 674.0000009 magnetization -0.0383459
augmentation part 200.1984688 magnetization -0.0068215
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.198843 electrons x Angstroem
Tr[quadrupol] -14407.188629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001157 eV
added-field ion interaction -17.136439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15645E-01 rms(broyden)= 0.15645E-01
rms(prec ) = 0.21814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2283
14.4051 6.7899 3.0952 3.0952 2.3977 2.3977 1.5031 1.5031 1.1557 1.1557
1.2820 0.7597 0.7597 0.8147 0.7766 0.7766 0.5686 0.5686 0.4896 0.4896
0.0746 0.4720 0.3789 0.3789 0.3871 0.1624 0.1665 0.1689 0.1726 0.1929
0.3433 0.3182 0.2949 0.2904 0.2864 0.2696 0.2314 0.2527 0.2507 0.2429
0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.51462975
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400154.89121175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09828137
PAW double counting = 61742.40867968 -60120.69934334
entropy T*S EENTRO = 0.00124392
eigenvalues EBANDS = -2498.85991260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80198377 eV
energy without entropy = -417.80322769 energy(sigma->0) = -417.80239841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9701
total energy-change (2. order) :-0.7446702E-02 (-0.8641151E-05)
number of electron 674.0000009 magnetization 0.0273354
augmentation part 200.1974259 magnetization 0.0443889
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.203697 electrons x Angstroem
Tr[quadrupol] -14407.518210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001214 eV
added-field ion interaction -12.084980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70891E-02 rms(broyden)= 0.70886E-02
rms(prec ) = 0.95040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2418
14.2954 7.7319 3.0944 3.0944 2.3977 2.3977 1.5677 1.5677 1.4913 1.1603
1.1603 0.8714 0.8714 0.7891 0.7365 0.7365 0.6039 0.6039 0.6031 0.5380
0.0728 0.4379 0.4379 0.3805 0.3805 0.1624 0.1665 0.1687 0.1728 0.1928
0.3410 0.3168 0.2184 0.2946 0.2946 0.2758 0.2758 0.2726 0.2503 0.2434
0.2434 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.56603138
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400156.27821177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09393202
PAW double counting = 61742.33304000 -60120.62092605
entropy T*S EENTRO = 0.00128514
eigenvalues EBANDS = -2502.53023039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80943047 eV
energy without entropy = -417.81071561 energy(sigma->0) = -417.80985885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10189
total energy-change (2. order) :-0.4522155E-02 (-0.1105976E-04)
number of electron 674.0000009 magnetization -0.0021305
augmentation part 200.1971416 magnetization -0.0035831
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.206077 electrons x Angstroem
Tr[quadrupol] -14407.686140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001242 eV
added-field ion interaction -9.151918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36397E-02 rms(broyden)= 0.36392E-02
rms(prec ) = 0.45002E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2627
14.4262 8.5756 3.1420 3.1420 2.4173 2.4173 1.8208 1.2084 1.2084 1.5890
1.4785 0.9350 0.9350 0.7524 0.7524 0.7523 0.6895 0.6089 0.6089 0.5755
0.0598 0.4939 0.4276 0.4276 0.3775 0.3775 0.1624 0.1665 0.1688 0.1728
0.1927 0.3361 0.2065 0.3148 0.3026 0.2941 0.2901 0.2713 0.2342 0.2502
0.2437 0.2437 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.49906472
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400156.68482448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09120225
PAW double counting = 61742.21691252 -60120.49914298
entropy T*S EENTRO = 0.00129880
eigenvalues EBANDS = -2505.06411265
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81395262 eV
energy without entropy = -417.81525142 energy(sigma->0) = -417.81438556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8343
total energy-change (2. order) :-0.1816664E-02 (-0.5126501E-05)
number of electron 674.0000009 magnetization 0.0081390
augmentation part 200.1972972 magnetization 0.0089672
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.207675 electrons x Angstroem
Tr[quadrupol] -14407.804899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001262 eV
added-field ion interaction -7.363990 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22398E-02 rms(broyden)= 0.22394E-02
rms(prec ) = 0.23955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2752
14.7511 8.9578 3.2788 3.2788 2.4198 2.4198 2.0498 1.6132 1.1913 1.1913
1.2733 0.9723 0.9723 0.8756 0.8756 0.7364 0.7364 0.6034 0.6034 0.5772
0.5772 0.0515 0.4465 0.4465 0.3866 0.3717 0.3717 0.3402 0.1623 0.1668
0.1728 0.1687 0.1904 0.1990 0.3136 0.3011 0.2939 0.2816 0.2712 0.2342
0.2520 0.2434 0.2434 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.28697391
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400157.22586708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09047373
PAW double counting = 61741.81320568 -60120.09659245
entropy T*S EENTRO = 0.00128113
eigenvalues EBANDS = -2506.31089340
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81576929 eV
energy without entropy = -417.81705042 energy(sigma->0) = -417.81619633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7839
total energy-change (2. order) :-0.1325365E-02 (-0.3657214E-05)
number of electron 674.0000009 magnetization -0.0061485
augmentation part 200.1973991 magnetization -0.0082010
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.209649 electrons x Angstroem
Tr[quadrupol] -14407.890407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001286 eV
added-field ion interaction -6.182987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18985E-02 rms(broyden)= 0.18982E-02
rms(prec ) = 0.22752E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1516
9.8990 7.2183 2.8438 2.8438 2.3728 2.3728 1.5413 1.5413 1.5794 1.1868
1.1868 0.9447 0.8329 0.8329 0.7042 0.5825 0.5825 0.6107 0.6107 0.0611
0.5164 0.4623 0.4182 0.3798 0.1620 0.1666 0.1775 0.1728 0.2010 0.3357
0.3101 0.3101 0.2938 0.2809 0.2809 0.2699 0.2541 0.2364 0.2444 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.46795287
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400157.85064658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09003341
PAW double counting = 61741.92715029 -60120.21355025
entropy T*S EENTRO = 0.00129002
eigenvalues EBANDS = -2506.86497360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81709465 eV
energy without entropy = -417.81838467 energy(sigma->0) = -417.81752466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6652
total energy-change (2. order) :-0.4705187E-03 (-0.1028808E-05)
number of electron 674.0000009 magnetization 0.0099431
augmentation part 200.1974216 magnetization 0.0107508
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.211502 electrons x Angstroem
Tr[quadrupol] -14407.973061
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001309 eV
added-field ion interaction -4.975547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14025E-02 rms(broyden)= 0.14021E-02
rms(prec ) = 0.16643E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1501
10.0388 7.2458 2.8586 2.8586 2.3895 2.3895 1.6572 1.6572 1.1845 1.1845
1.4665 1.2203 0.7972 0.7972 0.7384 0.6005 0.6005 0.6536 0.6137 0.0646
0.5388 0.4715 0.4715 0.3827 0.3696 0.1621 0.1666 0.1774 0.1729 0.1996
0.3273 0.2962 0.2962 0.3014 0.2946 0.2717 0.2596 0.2363 0.2521 0.2444
0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.67537005
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400158.30197123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09022996
PAW double counting = 61741.79880545 -60120.08653168
entropy T*S EENTRO = 0.00128080
eigenvalues EBANDS = -2507.62039773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81756517 eV
energy without entropy = -417.81884597 energy(sigma->0) = -417.81799210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6964
total energy-change (2. order) :-0.7586665E-03 (-0.1271665E-05)
number of electron 674.0000009 magnetization 0.0207694
augmentation part 200.1971978 magnetization 0.0186257
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.213738 electrons x Angstroem
Tr[quadrupol] -14407.672543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001336 eV
added-field ion interaction -11.405295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85330E-03 rms(broyden)= 0.85284E-03
rms(prec ) = 0.91874E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1551
10.1164 7.3429 2.8420 2.8420 2.4597 2.4597 1.7881 1.7881 1.2022 1.2022
1.5357 1.2744 0.8496 0.8496 0.7836 0.7155 0.6009 0.6009 0.6138 0.5776
0.0687 0.5080 0.4568 0.4007 0.3851 0.1621 0.1666 0.1778 0.1727 0.3562
0.1974 0.3298 0.2952 0.2952 0.2962 0.2962 0.2718 0.2597 0.2362 0.2518
0.2430 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.24559367
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400158.89971921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09092563
PAW double counting = 61741.93189028 -60120.22066062
entropy T*S EENTRO = 0.00128903
eigenvalues EBANDS = -2500.59329180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81832384 eV
energy without entropy = -417.81961286 energy(sigma->0) = -417.81875351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6783
total energy-change (2. order) :-0.6343278E-03 (-0.9599794E-06)
number of electron 674.0000009 magnetization 0.0137448
augmentation part 200.1969626 magnetization 0.0091905
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.215577 electrons x Angstroem
Tr[quadrupol] -14407.555581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001360 eV
added-field ion interaction -14.076213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12607E-02 rms(broyden)= 0.12604E-02
rms(prec ) = 0.13534E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1656
10.1402 7.4194 2.8459 2.8459 3.1619 2.3639 1.9245 1.9245 1.6210 1.2133
1.2133 1.0943 1.0943 0.7736 0.7736 0.7450 0.5938 0.5938 0.6892 0.6276
0.0709 0.5182 0.4580 0.4580 0.3845 0.3727 0.1619 0.1666 0.1780 0.1728
0.1973 0.3302 0.3067 0.3067 0.2906 0.2906 0.2920 0.2719 0.2598 0.2362
0.2508 0.2435 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.57465254
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400159.33726255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09178368
PAW double counting = 61741.94968811 -60120.23854830
entropy T*S EENTRO = 0.00128458
eigenvalues EBANDS = -2497.48620542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81895817 eV
energy without entropy = -417.82024275 energy(sigma->0) = -417.81938636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4737
total energy-change (2. order) :-0.2698807E-03 (-0.2921715E-06)
number of electron 674.0000009 magnetization 0.0039482
augmentation part 200.1969304 magnetization 0.0009128
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.216698 electrons x Angstroem
Tr[quadrupol] -14407.537577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001374 eV
added-field ion interaction -14.795932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79466E-03 rms(broyden)= 0.79421E-03
rms(prec ) = 0.88617E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1670
10.4085 7.1990 3.4659 2.8478 2.8478 2.1894 2.0047 2.0047 1.2152 1.2152
1.5705 1.5159 1.0020 0.8154 0.8154 0.7951 0.6049 0.6049 0.7118 0.6161
0.5739 0.0700 0.4715 0.4715 0.4085 0.3818 0.1620 0.1663 0.1779 0.1727
0.3581 0.1973 0.3299 0.2974 0.2974 0.3032 0.2936 0.2722 0.2596 0.2596
0.2356 0.2518 0.2399 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.85492002
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400159.72585542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09254175
PAW double counting = 61741.79729161 -60120.08645053
entropy T*S EENTRO = 0.00129077
eigenvalues EBANDS = -2496.37861545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81922805 eV
energy without entropy = -417.82051882 energy(sigma->0) = -417.81965830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5400
total energy-change (2. order) :-0.2406064E-03 (-0.2226326E-06)
number of electron 674.0000009 magnetization 0.0004386
augmentation part 200.1971126 magnetization -0.0005969
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.216870 electrons x Angstroem
Tr[quadrupol] -14407.578464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001376 eV
added-field ion interaction -14.160654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48154E-03 rms(broyden)= 0.48075E-03
rms(prec ) = 0.64470E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0996
9.5859 6.4826 3.5960 2.2235 2.0155 2.0155 1.1455 1.1455 1.6129 1.4419
1.0269 0.8835 0.8835 0.7849 0.7849 0.7125 0.6144 0.6144 0.0617 0.5533
0.4882 0.4404 0.4218 0.3736 0.1621 0.3543 0.1742 0.1894 0.2019 0.3297
0.3107 0.3025 0.2846 0.2750 0.2333 0.2404 0.2468 0.2537 0.2592 0.2576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.49019513
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400159.91472861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09240835
PAW double counting = 61741.62817110 -60119.91758604
entropy T*S EENTRO = 0.00129669
eigenvalues EBANDS = -2496.82487447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81946865 eV
energy without entropy = -417.82076534 energy(sigma->0) = -417.81990088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3609
total energy-change (2. order) :-0.1051178E-03 (-0.6942394E-07)
number of electron 674.0000009 magnetization -0.0008843
augmentation part 200.1970962 magnetization -0.0010389
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.216996 electrons x Angstroem
Tr[quadrupol] -14407.579911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001378 eV
added-field ion interaction -14.168856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30580E-03 rms(broyden)= 0.30465E-03
rms(prec ) = 0.37856E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1013
9.5984 6.4882 3.9256 2.3307 1.9623 1.9623 1.6691 1.6691 1.1440 1.1440
1.0863 0.8926 0.8926 0.8538 0.7719 0.7371 0.6140 0.6140 0.5563 0.0633
0.4824 0.4824 0.4229 0.3767 0.3546 0.3546 0.1621 0.1742 0.1893 0.1968
0.3273 0.3115 0.2957 0.2845 0.2750 0.2322 0.2404 0.2461 0.2526 0.2592
0.2578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.48199237
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400159.98454499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09244610
PAW double counting = 61741.58026633 -60119.86959029
entropy T*S EENTRO = 0.00129058
eigenvalues EBANDS = -2496.74708306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81957377 eV
energy without entropy = -417.82086435 energy(sigma->0) = -417.82000396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3682
total energy-change (2. order) :-0.1256028E-03 (-0.9421526E-07)
number of electron 674.0000009 magnetization 0.0017497
augmentation part 200.1971056 magnetization 0.0018912
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.217015 electrons x Angstroem
Tr[quadrupol] -14407.615362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001378 eV
added-field ion interaction -13.522599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26638E-03 rms(broyden)= 0.26506E-03
rms(prec ) = 0.34823E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1098
9.6003 6.7293 3.7761 2.7118 1.9942 1.9942 1.9197 1.6411 1.1515 1.1515
1.1502 0.9763 0.8900 0.8900 0.7848 0.7413 0.6244 0.6244 0.5979 0.5653
0.0636 0.4848 0.4591 0.4207 0.3756 0.3564 0.1619 0.1742 0.1849 0.1901
0.3275 0.2120 0.3109 0.3015 0.2820 0.2379 0.2750 0.2464 0.2464 0.2674
0.2625 0.2585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.12824872
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400160.07748633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09241687
PAW double counting = 61741.53631715 -60119.82554661
entropy T*S EENTRO = 0.00129722
eigenvalues EBANDS = -2497.30059559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81969937 eV
energy without entropy = -417.82099660 energy(sigma->0) = -417.82013178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3404
total energy-change (2. order) :-0.6592186E-04 (-0.7978264E-07)
number of electron 674.0000009 magnetization 0.0024197
augmentation part 200.1970999 magnetization 0.0019102
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.216974 electrons x Angstroem
Tr[quadrupol] -14407.614795
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001377 eV
added-field ion interaction -13.520058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17728E-03 rms(broyden)= 0.17529E-03
rms(prec ) = 0.19549E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1169
9.6890 6.9615 4.0446 2.9268 2.1078 1.9237 1.9237 1.6325 1.1570 1.1570
1.1404 1.0806 0.8738 0.8738 0.7779 0.7779 0.6933 0.6318 0.6318 0.0626
0.5415 0.4886 0.4536 0.4214 0.4214 0.3759 0.3541 0.1620 0.1743 0.1752
0.1886 0.2005 0.3254 0.3107 0.2998 0.2824 0.2353 0.2751 0.2700 0.2585
0.2463 0.2463 0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.13079015
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400160.09876752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09236287
PAW double counting = 61741.54192852 -60119.83095630
entropy T*S EENTRO = 0.00129129
eigenvalues EBANDS = -2497.28206351
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81976529 eV
energy without entropy = -417.82105658 energy(sigma->0) = -417.82019572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3481
total energy-change (2. order) :-0.2229293E-04 (-0.7300798E-07)
number of electron 674.0000009 magnetization 0.0004818
augmentation part 200.1970810 magnetization -0.0001571
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.216941 electrons x Angstroem
Tr[quadrupol] -14407.649583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001377 eV
added-field ion interaction -12.870746 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15598E-03 rms(broyden)= 0.15373E-03
rms(prec ) = 0.17292E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1163
9.9194 6.5997 4.2610 2.9211 2.0741 1.9043 1.9043 1.2517 1.2517 1.6098
1.3958 1.1888 0.8604 0.8604 0.8111 0.8111 0.7124 0.6449 0.6449 0.5506
0.5506 0.0642 0.4890 0.4549 0.4215 0.3740 0.1620 0.1743 0.1754 0.1877
0.1970 0.3566 0.3337 0.3300 0.3114 0.2998 0.2830 0.2745 0.2349 0.2639
0.2585 0.2465 0.2465 0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.78010276
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400160.18038810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09250407
PAW double counting = 61741.53240800 -60119.82136802
entropy T*S EENTRO = 0.00129353
eigenvalues EBANDS = -2497.84998903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81978759 eV
energy without entropy = -417.82108112 energy(sigma->0) = -417.82021876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2601
total energy-change (2. order) :-0.5418144E-05 (-0.1604571E-07)
number of electron 674.0000009 magnetization 0.0004818
augmentation part 200.1970810 magnetization -0.0001571
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.216946 electrons x Angstroem
Tr[quadrupol] -14407.651081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001377 eV
added-field ion interaction -12.871034 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.77981450
Ewald energy TEWEN = 350221.67501588
-Hartree energ DENC = -400160.22856558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09253551
PAW double counting = 61741.51575442 -60119.80478366
entropy T*S EENTRO = 0.00129179
eigenvalues EBANDS = -2497.80148918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81979301 eV
energy without entropy = -417.82108479 energy(sigma->0) = -417.82022360
--------------------------------------------------------------------------------------------------------
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 -73.7871 2 -73.7805 3 -73.7921 4 -73.7722 5 -73.7948
6 -73.7650 7 -73.7835 8 -73.7921 9 -73.7613 10 -73.7804
11 -73.7756 12 -73.7782 13 -73.7668 14 -73.7663 15 -73.7842
16 -73.7775 17 -74.2965 18 -74.2986 19 -74.3058 20 -74.2930
21 -74.2901 22 -74.2980 23 -74.2967 24 -74.2834 25 -74.3031
26 -74.3084 27 -74.2902 28 -74.2782 29 -74.3078 30 -74.2968
31 -74.2723 32 -74.3054 33 -74.3143 34 -74.2764 35 -74.3219
36 -74.2957 37 -74.2792 38 -74.2933 39 -74.2918 40 -74.2867
41 -74.3015 42 -74.3091 43 -74.3130 44 -74.2918 45 -74.2934
46 -74.2978 47 -74.2988 48 -74.2840 49 -73.9587 50 -73.7481
51 -73.9455 52 -73.7629 53 -73.7929 54 -73.8049 55 -73.7914
56 -73.8092 57 -73.7581 58 -73.7807 59 -73.7946 60 -73.7977
61 -73.8167 62 -73.7842 63 -73.8214 64 -73.8086 65 -40.7039
66 -40.7463 67 -39.9596 68 -40.2330 69 -77.4228 70 -76.7992
71 -76.7145 72 -76.7432 73 -94.9562
E-fermi : -0.1362 XC(G=0): -5.1688 alpha+bet : -5.4029
Fermi energy: -0.1362115602
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5738 1.00000
2 -21.9254 1.00000
3 -21.2138 1.00000
4 -21.1348 1.00000
5 -10.5934 1.00000
6 -9.7209 1.00000
7 -9.5463 1.00000
8 -9.0586 1.00000
9 -8.3706 1.00000
10 -7.8911 1.00000
11 -7.8849 1.00000
12 -7.8804 1.00000
13 -7.8785 1.00000
14 -7.8748 1.00000
15 -7.8708 1.00000
16 -7.2967 1.00000
17 -7.2298 1.00000
18 -7.2003 1.00000
19 -6.9544 1.00000
20 -6.9518 1.00000
21 -6.9491 1.00000
22 -6.8173 1.00000
23 -6.8120 1.00000
24 -6.8103 1.00000
25 -6.8067 1.00000
26 -6.8045 1.00000
27 -6.8005 1.00000
28 -6.7929 1.00000
29 -6.7911 1.00000
30 -6.7890 1.00000
31 -6.7619 1.00000
32 -6.7557 1.00000
33 -6.4910 1.00000
34 -6.3488 1.00000
35 -6.3447 1.00000
36 -6.3387 1.00000
37 -6.0644 1.00000
38 -6.0582 1.00000
39 -6.0529 1.00000
40 -6.0491 1.00000
41 -6.0477 1.00000
42 -6.0421 1.00000
43 -6.0420 1.00000
44 -6.0412 1.00000
45 -6.0351 1.00000
46 -6.0320 1.00000
47 -6.0310 1.00000
48 -6.0293 1.00000
49 -6.0253 1.00000
50 -6.0239 1.00000
51 -6.0216 1.00000
52 -5.9533 1.00000
53 -5.9493 1.00000
54 -5.9474 1.00000
55 -5.8889 1.00000
56 -5.8830 1.00000
57 -5.8767 1.00000
58 -5.8710 1.00000
59 -5.8706 1.00000
60 -5.8660 1.00000
61 -5.7157 1.00000
62 -5.7074 1.00000
63 -5.6945 1.00000
64 -5.6902 1.00000
65 -5.6877 1.00000
66 -5.6836 1.00000
67 -5.5693 1.00000
68 -5.5629 1.00000
69 -5.5574 1.00000
70 -5.5531 1.00000
71 -5.5505 1.00000
72 -5.5480 1.00000
73 -5.4199 1.00000
74 -5.2272 1.00000
75 -5.2125 1.00000
76 -5.2115 1.00000
77 -5.2071 1.00000
78 -5.2060 1.00000
79 -5.1999 1.00000
80 -5.1425 1.00000
81 -5.1202 1.00000
82 -5.1169 1.00000
83 -5.0887 1.00000
84 -5.0501 1.00000
85 -5.0473 1.00000
86 -5.0455 1.00000
87 -5.0400 1.00000
88 -5.0168 1.00000
89 -5.0135 1.00000
90 -5.0128 1.00000
91 -5.0065 1.00000
92 -5.0046 1.00000
93 -5.0001 1.00000
94 -4.9951 1.00000
95 -4.7859 1.00000
96 -4.6386 1.00000
97 -4.6062 1.00000
98 -4.6029 1.00000
99 -4.6004 1.00000
100 -4.5878 1.00000
101 -4.5798 1.00000
102 -4.5567 1.00000
103 -4.5497 1.00000
104 -4.5484 1.00000
105 -4.5464 1.00000
106 -4.5416 1.00000
107 -4.5353 1.00000
108 -4.5328 1.00000
109 -4.5309 1.00000
110 -4.5308 1.00000
111 -4.5230 1.00000
112 -4.5153 1.00000
113 -4.4790 1.00000
114 -4.4142 1.00000
115 -4.4065 1.00000
116 -4.4045 1.00000
117 -4.3974 1.00000
118 -4.3966 1.00000
119 -4.3434 1.00000
120 -4.2665 1.00000
121 -4.1324 1.00000
122 -4.1270 1.00000
123 -4.1201 1.00000
124 -4.1167 1.00000
125 -4.1108 1.00000
126 -4.1063 1.00000
127 -4.1010 1.00000
128 -4.0975 1.00000
129 -4.0611 1.00000
130 -4.0388 1.00000
131 -4.0356 1.00000
132 -4.0327 1.00000
133 -4.0157 1.00000
134 -3.9917 1.00000
135 -3.9681 1.00000
136 -3.9603 1.00000
137 -3.9525 1.00000
138 -3.9473 1.00000
139 -3.9444 1.00000
140 -3.8881 1.00000
141 -3.8322 1.00000
142 -3.8240 1.00000
143 -3.8163 1.00000
144 -3.8137 1.00000
145 -3.8105 1.00000
146 -3.7948 1.00000
147 -3.7892 1.00000
148 -3.7873 1.00000
149 -3.7806 1.00000
150 -3.6776 1.00000
151 -3.6758 1.00000
152 -3.5910 1.00000
153 -3.5839 1.00000
154 -3.5825 1.00000
155 -3.5797 1.00000
156 -3.5685 1.00000
157 -3.5611 1.00000
158 -3.4827 1.00000
159 -3.4745 1.00000
160 -3.4700 1.00000
161 -3.3943 1.00000
162 -3.3462 1.00000
163 -3.3348 1.00000
164 -3.3303 1.00000
165 -3.3285 1.00000
166 -3.3252 1.00000
167 -3.3142 1.00000
168 -3.2583 1.00000
169 -3.2485 1.00000
170 -3.2311 1.00000
171 -3.2298 1.00000
172 -3.2225 1.00000
173 -3.2161 1.00000
174 -3.2134 1.00000
175 -3.2022 1.00000
176 -3.1765 1.00000
177 -3.1598 1.00000
178 -3.1527 1.00000
179 -3.1421 1.00000
180 -3.1371 1.00000
181 -3.1340 1.00000
182 -3.1321 1.00000
183 -3.1306 1.00000
184 -3.1280 1.00000
185 -3.1257 1.00000
186 -3.1238 1.00000
187 -3.1222 1.00000
188 -3.1159 1.00000
189 -3.1075 1.00000
190 -3.1026 1.00000
191 -3.0999 1.00000
192 -3.0973 1.00000
193 -3.0896 1.00000
194 -3.0841 1.00000
195 -3.0812 1.00000
196 -3.0026 1.00000
197 -2.9989 1.00000
198 -2.9952 1.00000
199 -2.9887 1.00000
200 -2.9856 1.00000
201 -2.9806 1.00000
202 -2.9548 1.00000
203 -2.9420 1.00000
204 -2.9381 1.00000
205 -2.9193 1.00000
206 -2.9092 1.00000
207 -2.9030 1.00000
208 -2.8673 1.00000
209 -2.8340 1.00000
210 -2.8326 1.00000
211 -2.8227 1.00000
212 -2.8140 1.00000
213 -2.8115 1.00000
214 -2.8008 1.00000
215 -2.7960 1.00000
216 -2.7889 1.00000
217 -2.7042 1.00000
218 -2.6659 1.00000
219 -2.4223 1.00000
220 -2.4202 1.00000
221 -2.4166 1.00000
222 -2.4123 1.00000
223 -2.4059 1.00000
224 -2.4038 1.00000
225 -2.3673 1.00000
226 -2.3655 1.00000
227 -2.3604 1.00000
228 -2.3567 1.00000
229 -2.3555 1.00000
230 -2.3474 1.00000
231 -2.3000 1.00000
232 -2.2952 1.00000
233 -2.2905 1.00000
234 -2.2379 1.00000
235 -2.2273 1.00000
236 -2.2170 1.00000
237 -2.1546 1.00000
238 -2.1529 1.00000
239 -2.1490 1.00000
240 -2.1421 1.00000
241 -2.1392 1.00000
242 -2.1275 1.00000
243 -2.0767 1.00000
244 -2.0740 1.00000
245 -2.0685 1.00000
246 -2.0652 1.00000
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-0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
-0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
------------------------ 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) -37.62164
E6 (eV) : -19.8868
E8 (eV) : -17.7349
% 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 385946.82014385163.82686************ -294.06749 106.14664 157.67758
Hartree396166.59831395533.30576************ -155.48153 95.39562 166.28049
E(xc) -2990.01531 -2990.50741 -3009.98688 -0.53293 0.03750 -0.14691
Local ************************800232.71926 426.51427 -197.23076 -325.09258
n-local 305.75146 306.52528 239.35817 -0.65870 -0.81507 -0.29965
augment 3336.10660 3335.76417 3452.68042 0.79742 -0.42141 -0.17777
Kinetic 9845.68396 9849.86876 10183.98246 23.31990 -3.97821 1.70351
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.59998 -39.53560 -26.57781 0.00871 -0.01114 -0.03630
-------------------------------------------------------------------------------------
Total -67.85408 -67.54303 -2.92391 -0.10034 -0.87682 -0.09163
in kB -35.15228 -34.99114 -1.51475 -0.05198 -0.45424 -0.04747
external pressure = -23.89 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.144E+01 0.995E+00 0.286E+04 0.143E+01 -.965E+00 -.286E+04 0.861E-02 -.308E-01 -.977E+00 0.461E-03 -.653E-03 -.288E-03
-.195E+00 -.194E+01 0.287E+04 0.196E+00 0.194E+01 -.286E+04 -.151E-03 -.165E-02 -.990E+00 -.134E-03 0.913E-03 -.418E-03
-.297E+00 0.111E+00 0.287E+04 0.295E+00 -.903E-01 -.286E+04 -.265E-03 -.230E-01 -.103E+01 -.912E-03 -.741E-03 -.374E-03
-.681E+00 -.201E+01 0.287E+04 0.663E+00 0.201E+01 -.287E+04 0.181E-01 -.322E-02 -.106E+01 -.494E-03 0.261E-03 -.711E-04
-.135E+01 0.642E+00 0.286E+04 0.134E+01 -.666E+00 -.286E+04 0.124E-01 0.226E-01 -.102E+01 0.656E-03 -.537E-03 0.479E-03
-.300E+01 -.161E+01 0.286E+04 0.292E+01 0.157E+01 -.286E+04 0.878E-01 0.468E-01 -.104E+01 0.398E-04 0.245E-03 0.433E-03
-.167E+01 0.380E+00 0.287E+04 0.166E+01 -.406E+00 -.287E+04 0.509E-02 0.242E-01 -.105E+01 -.313E-03 -.735E-03 0.307E-03
-.216E+00 -.132E+01 0.286E+04 0.202E+00 0.132E+01 -.285E+04 0.141E-01 -.834E-02 -.102E+01 0.595E-04 0.880E-03 0.260E-03
-.810E-01 0.339E+00 0.287E+04 0.591E-01 -.304E+00 -.287E+04 0.248E-01 -.363E-01 -.105E+01 0.952E-04 0.268E-04 0.253E-03
0.649E+00 0.251E+01 0.286E+04 -.649E+00 -.244E+01 -.286E+04 0.401E-03 -.681E-01 -.102E+01 0.804E-03 -.653E-03 0.197E-03
0.638E+00 -.133E+00 0.286E+04 -.629E+00 0.138E+00 -.286E+04 -.846E-02 -.798E-02 -.103E+01 0.535E-03 0.630E-03 0.718E-05
0.942E+00 0.129E+01 0.287E+04 -.970E+00 -.124E+01 -.287E+04 0.303E-01 -.480E-01 -.106E+01 -.350E-03 -.673E-03 0.546E-04
0.903E+00 -.538E+00 0.286E+04 -.863E+00 0.483E+00 -.286E+04 -.388E-01 0.539E-01 -.104E+01 -.139E-03 0.446E-03 0.374E-03
0.132E+01 0.734E+00 0.287E+04 -.131E+01 -.760E+00 -.287E+04 -.472E-02 0.273E-01 -.101E+01 -.502E-03 -.315E-03 0.161E-03
0.215E+01 -.530E+00 0.286E+04 -.210E+01 0.497E+00 -.286E+04 -.468E-01 0.302E-01 -.101E+01 0.421E-04 0.102E-02 0.248E-03
0.160E+01 0.129E+01 0.286E+04 -.161E+01 -.129E+01 -.286E+04 0.136E-01 -.421E-02 -.954E+00 0.161E-03 -.102E-03 0.275E-03
0.481E+00 -.155E+01 0.106E+04 -.484E+00 0.154E+01 -.106E+04 0.346E-02 0.219E-01 -.357E+00 0.130E-02 -.316E-03 -.674E-03
-.189E+01 0.149E+00 0.106E+04 0.191E+01 -.138E+00 -.106E+04 -.256E-01 -.464E-02 -.374E+00 0.582E-03 -.144E-02 -.726E-03
-.248E+01 -.255E+01 0.105E+04 0.250E+01 0.256E+01 -.105E+04 -.152E-01 -.883E-03 -.412E+00 -.147E-03 -.372E-03 -.109E-02
0.438E+01 0.192E+00 0.105E+04 -.437E+01 -.207E+00 -.105E+04 -.740E-02 0.228E-01 -.395E+00 0.341E-03 -.599E-03 -.815E-03
-.975E-01 0.180E+01 0.106E+04 0.865E-01 -.179E+01 -.106E+04 0.105E-01 -.726E-02 -.351E+00 0.591E-03 0.151E-02 -.798E-03
0.417E+01 0.470E+01 0.104E+04 -.410E+01 -.465E+01 -.104E+04 -.591E-01 -.424E-01 -.495E+00 -.619E-04 0.658E-03 -.942E-03
0.386E+00 -.114E+01 0.106E+04 -.355E+00 0.118E+01 -.106E+04 -.296E-01 -.400E-01 -.335E+00 -.517E-03 0.139E-02 -.947E-03
0.933E+00 0.157E+01 0.104E+04 -.800E+00 -.151E+01 -.104E+04 -.138E+00 -.599E-01 -.491E+00 0.364E-04 0.389E-03 -.766E-03
-.412E+01 -.418E+00 0.107E+04 0.413E+01 0.425E+00 -.107E+04 0.279E-02 0.111E-02 -.333E+00 -.517E-03 -.124E-02 -.104E-02
-.693E+00 -.541E+01 0.107E+04 0.696E+00 0.536E+01 -.107E+04 0.121E-02 0.560E-01 -.411E+00 -.119E-02 -.318E-03 -.955E-03
0.191E+01 -.647E+00 0.107E+04 -.194E+01 0.627E+00 -.107E+04 0.241E-01 0.261E-01 -.299E+00 -.411E-03 -.477E-03 -.104E-02
0.247E+01 -.372E+01 0.107E+04 -.250E+01 0.366E+01 -.107E+04 0.345E-01 0.608E-01 -.338E+00 0.366E-04 -.256E-03 -.560E-03
-.350E+01 0.278E+01 0.106E+04 0.347E+01 -.276E+01 -.106E+04 0.347E-01 -.134E-01 -.457E+00 0.323E-04 -.129E-03 -.652E-03
-.560E-01 0.112E+01 0.106E+04 0.306E-01 -.111E+01 -.106E+04 0.294E-01 -.657E-02 -.386E+00 0.359E-03 0.568E-03 -.402E-03
-.103E+01 0.522E+01 0.106E+04 0.951E+00 -.523E+01 -.106E+04 0.823E-01 0.121E-01 -.338E+00 -.897E-05 0.150E-03 -.839E-03
-.289E+00 -.208E+01 0.106E+04 0.299E+00 0.210E+01 -.106E+04 -.997E-02 -.233E-01 -.338E+00 -.428E-03 0.477E-03 -.540E-03
0.742E+01 0.160E+02 -.758E+03 -.749E+01 -.159E+02 0.758E+03 0.778E-01 -.777E-01 0.451E-01 -.269E-03 -.592E-04 -.133E-02
0.128E+02 -.978E+01 -.758E+03 -.128E+02 0.973E+01 0.758E+03 0.698E-02 0.557E-01 0.241E+00 -.171E-03 -.126E-03 -.927E-03
0.151E+02 0.103E+02 -.805E+03 -.148E+02 -.101E+02 0.805E+03 -.282E+00 -.145E+00 -.820E-01 0.320E-03 0.352E-03 -.169E-02
0.515E+01 -.539E+01 -.777E+03 -.517E+01 0.538E+01 0.776E+03 0.124E-01 0.176E-01 0.375E+00 0.116E-02 -.624E-03 -.126E-02
-.877E+00 0.152E+02 -.774E+03 0.908E+00 -.152E+02 0.774E+03 -.262E-01 -.949E-02 0.388E+00 0.600E-03 0.614E-03 -.101E-02
-.169E+01 -.247E+01 -.783E+03 0.172E+01 0.248E+01 0.783E+03 -.267E-01 -.184E-02 0.418E+00 0.118E-02 0.594E-03 -.784E-03
0.360E+01 0.101E+02 -.784E+03 -.362E+01 -.102E+02 0.783E+03 0.235E-01 0.474E-01 0.373E+00 0.350E-03 0.141E-02 -.142E-02
0.612E+01 -.640E+01 -.770E+03 -.608E+01 0.642E+01 0.769E+03 -.384E-01 -.182E-01 0.475E+00 0.888E-03 0.187E-03 -.624E-03
-.129E+02 -.869E+01 -.764E+03 0.129E+02 0.866E+01 0.764E+03 0.636E-02 0.518E-01 0.347E+00 0.116E-04 -.122E-02 -.132E-02
-.140E+02 0.120E+02 -.740E+03 0.140E+02 -.121E+02 0.740E+03 -.395E-03 0.987E-01 0.388E+00 -.233E-03 -.877E-03 -.166E-02
-.551E+01 -.135E+02 -.725E+03 0.554E+01 0.135E+02 0.725E+03 -.280E-01 -.383E-01 0.301E+00 -.996E-03 -.556E-03 -.131E-02
-.546E+01 0.478E+01 -.774E+03 0.551E+01 -.486E+01 0.774E+03 -.510E-01 0.875E-01 0.468E+00 0.198E-03 -.577E-03 -.197E-02
-.644E+01 -.112E+02 -.770E+03 0.642E+01 0.113E+02 0.769E+03 0.272E-01 -.293E-01 0.446E+00 -.955E-03 0.280E-03 -.110E-02
0.740E+00 0.907E+00 -.784E+03 -.754E+00 -.866E+00 0.784E+03 0.950E-02 -.406E-01 0.395E+00 -.636E-03 0.733E-03 -.173E-02
0.188E+01 -.156E+02 -.752E+03 -.193E+01 0.157E+02 0.752E+03 0.605E-01 -.753E-01 0.541E+00 -.111E-02 -.389E-05 -.107E-02
-.326E+01 0.538E+01 -.780E+03 0.328E+01 -.537E+01 0.779E+03 -.178E-01 0.287E-02 0.359E+00 -.312E-03 -.964E-04 -.113E-02
-.164E+02 0.327E+02 -.237E+04 0.164E+02 -.330E+02 0.237E+04 0.450E-01 0.359E+00 0.266E+01 -.733E-03 -.454E-03 -.629E-03
0.143E+02 0.731E+02 -.258E+04 -.143E+02 -.734E+02 0.258E+04 -.174E-01 0.376E+00 0.987E+00 0.531E-03 0.354E-03 -.432E-03
0.640E+02 0.446E+02 -.249E+04 -.647E+02 -.451E+02 0.248E+04 0.612E+00 0.433E+00 0.241E+01 0.828E-04 0.475E-03 -.570E-03
-.267E+02 0.625E+02 -.259E+04 0.268E+02 -.627E+02 0.259E+04 -.516E-01 0.140E+00 0.592E+00 -.144E-03 -.834E-03 -.552E-03
0.127E+02 -.855E+02 -.249E+04 -.126E+02 0.860E+02 0.249E+04 -.890E-01 -.555E+00 0.851E+00 -.117E-02 -.998E-04 -.435E-03
0.571E+01 -.217E+02 -.262E+04 -.573E+01 0.218E+02 0.262E+04 0.216E-01 -.308E-01 0.862E+00 -.673E-03 -.188E-03 -.415E-03
0.456E+02 -.463E+02 -.258E+04 -.457E+02 0.466E+02 0.258E+04 0.167E+00 -.271E+00 0.762E+00 0.807E-03 0.250E-03 -.272E-03
0.342E+01 0.882E+01 -.263E+04 -.342E+01 -.886E+01 0.263E+04 0.103E-01 0.511E-01 0.936E+00 0.120E-02 0.411E-03 0.102E-04
0.248E+02 0.353E+02 -.263E+04 -.249E+02 -.355E+02 0.263E+04 0.712E-01 0.219E+00 0.104E+01 0.364E-03 0.745E-03 -.458E-03
0.255E+02 0.102E+02 -.261E+04 -.257E+02 -.102E+02 0.261E+04 0.230E+00 0.284E-01 0.104E+01 0.824E-03 0.243E-03 -.552E-03
-.124E+02 0.203E+02 -.263E+04 0.124E+02 -.203E+02 0.263E+04 -.742E-02 0.238E-01 0.903E+00 -.747E-03 -.440E-03 -.608E-03
-.633E+02 0.141E+02 -.255E+04 0.636E+02 -.141E+02 0.255E+04 -.285E+00 0.247E-01 0.611E+00 -.156E-03 -.685E-03 -.451E-03
-.721E+01 -.511E+01 -.263E+04 0.723E+01 0.513E+01 0.263E+04 -.223E-01 -.756E-02 0.931E+00 0.569E-03 0.518E-03 0.284E-03
-.432E+02 -.695E+02 -.254E+04 0.434E+02 0.696E+02 0.254E+04 -.181E+00 -.100E+00 0.300E+00 -.578E-03 -.301E-03 0.602E-04
-.172E+01 -.360E+02 -.262E+04 0.178E+01 0.361E+02 0.262E+04 -.623E-01 -.260E-01 0.903E+00 -.110E-02 -.747E-04 -.208E-03
-.171E+02 -.262E+02 -.262E+04 0.171E+02 0.262E+02 0.262E+04 0.152E-01 0.118E-01 0.930E+00 0.944E-03 0.484E-04 0.172E-03
-.612E+02 0.745E+02 -.290E+03 0.661E+02 -.801E+02 0.289E+03 -.511E+01 0.588E+01 0.948E+00 -.818E-05 -.744E-04 0.584E-04
-.506E+02 -.778E+02 -.282E+03 0.547E+02 0.849E+02 0.281E+03 -.406E+01 -.687E+01 0.166E+01 -.245E-04 0.142E-04 0.588E-04
-.468E+02 0.112E+02 -.308E+03 0.546E+02 -.122E+02 0.308E+03 -.786E+01 0.100E+01 -.385E+00 -.599E-04 -.168E-05 0.267E-04
0.309E+02 -.891E+02 -.311E+03 -.324E+02 0.968E+02 0.311E+03 0.149E+01 -.788E+01 0.113E+00 -.392E-04 0.271E-04 0.253E-04
0.536E+00 0.354E+02 -.177E+04 -.394E+02 -.391E+02 0.178E+04 0.391E+02 0.301E+01 -.124E+02 -.243E-03 -.140E-03 0.341E-03
0.150E+03 0.393E+02 -.187E+04 -.179E+03 -.716E+02 0.188E+04 0.299E+02 0.324E+02 -.607E+01 -.200E-03 0.809E-04 0.464E-04
-.306E+03 0.359E+02 -.145E+04 0.355E+03 -.370E+02 0.144E+04 -.489E+02 0.117E+01 0.932E+01 0.298E-03 -.159E-03 0.110E-02
0.153E+03 -.245E+03 -.146E+04 -.180E+03 0.287E+03 0.146E+04 0.270E+02 -.424E+02 0.144E+01 -.215E-03 0.265E-03 0.101E-02
0.847E+02 0.209E+03 -.152E+04 -.882E+02 -.216E+03 0.152E+04 0.362E+01 0.609E+01 -.230E+01 -.334E-04 -.198E-03 0.969E-03
-----------------------------------------------------------------------------------------------
-.354E+02 0.702E+01 0.798E+01 0.156E-12 0.341E-12 0.819E-11 0.354E+02 -.702E+01 -.795E+01 -.461E-03 -.180E-03 -.326E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.04145 6.38349 29.04971 0.003348 -0.001499 0.010656
9.65715 8.78142 29.04568 0.000823 -0.000868 0.016192
8.27307 6.38426 29.04881 -0.003242 -0.003297 -0.003160
6.88529 8.78474 29.04108 -0.000825 -0.002381 0.008066
12.42931 3.98142 0.00792 0.001845 -0.001837 0.011617
11.04336 1.58345 29.04914 0.001077 -0.002299 0.011133
9.65839 3.98097 29.04529 -0.000166 -0.002510 0.010425
2.72914 1.58397 0.01052 -0.000238 -0.001961 0.010391
15.19845 8.78503 29.04117 0.002816 -0.001005 0.009926
13.81223 6.38228 29.05214 0.001262 0.000917 0.006780
12.42817 8.78230 29.04468 0.001006 -0.002363 0.011699
5.49826 6.38378 29.04709 0.002422 -0.002426 -0.000438
8.27240 1.57956 29.04755 0.000688 -0.000713 0.009410
6.88496 3.98014 29.04628 0.001371 0.000179 0.006178
5.49789 1.58001 0.00567 0.003848 -0.002119 0.010486
4.11117 3.98032 0.00779 0.003248 -0.001171 0.012114
12.42911 7.17854 2.29387 0.001687 0.004428 0.010638
11.04659 4.78034 2.29572 0.000250 0.004880 0.002353
9.65963 7.17982 2.29821 0.001152 0.006242 -0.009823
13.82004 4.77774 2.31326 0.004566 0.007514 0.002272
11.04293 9.57969 2.29540 0.000241 0.002704 0.009867
4.11774 2.38524 2.32197 0.002666 0.002450 -0.003750
8.27642 9.58341 2.29189 0.000486 0.002629 0.010008
12.44475 2.38694 2.31339 -0.004913 0.000819 0.002747
8.27350 4.77829 2.28464 0.005690 0.006758 -0.005641
6.88754 7.18301 2.28416 0.003934 0.005805 -0.006626
5.50002 4.77910 2.29431 -0.003597 0.006051 0.001996
15.20013 7.17824 2.28584 0.004119 0.006234 0.005969
9.66231 2.38092 2.29411 0.001674 0.000852 -0.005848
13.81490 9.58355 2.29249 0.004164 0.003628 -0.002529
6.88058 2.38159 2.29452 0.007091 0.002328 0.000904
16.59073 9.58869 2.28528 -0.000862 0.001296 0.003816
5.49192 3.18404 4.57243 0.005263 0.008825 -0.027262
4.11667 5.58090 4.56352 -0.000997 0.004636 -0.023785
2.74700 3.18812 4.61163 0.000108 0.005831 -0.024724
12.42778 5.57694 4.56195 0.002195 0.004337 -0.015182
6.88635 0.78102 4.55731 0.005412 0.007104 -0.024306
11.04711 7.97866 4.55625 0.000914 0.009807 -0.021831
4.11326 0.77465 4.56644 0.000305 0.009223 -0.016361
13.81959 7.98575 4.54459 0.002655 0.005346 -0.017588
9.66131 5.57223 4.55460 0.003976 0.014095 -0.034994
8.27707 3.17076 4.53804 -0.004525 0.016485 -0.016591
6.89432 5.58811 4.53154 -0.004384 -0.002529 -0.014581
11.05490 3.17342 4.55642 -0.004513 0.009656 -0.022624
8.27160 7.98571 4.54771 0.005793 0.008541 -0.030124
1.34928 0.78634 4.55895 -0.005462 0.001697 -0.021385
5.50005 7.99539 4.53025 0.001152 -0.001669 -0.016987
9.66342 0.78238 4.55599 0.000153 0.006219 -0.025788
6.88459 3.97760 6.78108 -0.013305 0.012061 0.011253
5.49725 1.56000 6.85909 0.001063 0.011988 -0.004338
4.08304 3.99384 6.92392 0.011343 -0.004342 -0.013335
8.27498 1.56904 6.86181 -0.002512 0.025678 -0.012833
5.51078 6.41289 6.80748 -0.000633 0.004946 0.014440
15.20303 8.78579 6.85278 -0.003825 0.008091 -0.011769
13.80004 6.40228 6.84136 -0.002320 0.004205 0.003688
12.42890 8.77869 6.85714 0.003704 0.015057 -0.006097
2.72417 1.56442 6.87906 -0.010375 0.000031 -0.009797
12.40973 3.97989 6.87464 -0.008373 0.010323 -0.008664
11.04492 1.57494 6.86365 -0.011688 0.013022 -0.009337
9.66985 3.97529 6.84806 -0.017325 0.017066 -0.007935
9.65946 8.77557 6.86120 -0.002290 0.006657 -0.012049
8.28809 6.38973 6.84676 -0.010570 0.004571 -0.018426
6.89125 8.78257 6.85011 -0.006225 0.002059 -0.011504
11.04215 6.37932 6.86238 -0.008522 0.014763 -0.012461
7.81156 3.52915 9.18781 -0.272513 0.226910 -0.003979
7.65758 5.07329 9.10967 0.130090 0.282560 -0.066706
5.32048 4.39960 9.30918 0.032696 -0.025088 0.078693
4.18264 5.46710 9.24668 -0.022878 -0.225884 -0.027115
7.15061 4.25857 9.31107 0.179472 -0.653530 0.193988
4.33756 4.49441 9.26389 -0.061484 0.003256 -0.103194
8.77152 4.27332 11.74356 0.078797 0.022719 0.119216
6.61541 5.50256 11.97174 -0.123781 0.296517 0.098322
7.35019 4.26182 12.02534 0.085781 -0.220507 0.016222
-----------------------------------------------------------------------------------
total drift: 0.000026 0.000210 -0.003301
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4414294274 eV
energy without entropy= -455.4427212146 energy(sigma->0) = -455.44186002
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.213 7.202 7.790
3 0.375 0.214 7.201 7.791
4 0.375 0.213 7.204 7.791
5 0.376 0.214 7.201 7.791
6 0.376 0.213 7.204 7.792
7 0.375 0.213 7.202 7.790
8 0.376 0.214 7.201 7.791
9 0.374 0.213 7.204 7.791
10 0.375 0.214 7.202 7.791
11 0.374 0.213 7.203 7.790
12 0.374 0.213 7.203 7.790
13 0.374 0.213 7.204 7.791
14 0.375 0.213 7.203 7.791
15 0.375 0.214 7.202 7.791
16 0.376 0.214 7.201 7.791
17 0.365 0.272 7.197 7.834
18 0.365 0.273 7.197 7.835
19 0.365 0.273 7.196 7.834
20 0.365 0.272 7.197 7.834
21 0.365 0.272 7.197 7.834
22 0.366 0.273 7.197 7.835
23 0.365 0.272 7.197 7.835
24 0.365 0.272 7.199 7.835
25 0.365 0.273 7.197 7.835
26 0.366 0.274 7.196 7.836
27 0.365 0.273 7.198 7.836
28 0.364 0.272 7.199 7.835
29 0.365 0.273 7.196 7.834
30 0.365 0.272 7.196 7.832
31 0.364 0.272 7.200 7.836
32 0.365 0.272 7.195 7.832
33 0.366 0.275 7.193 7.835
34 0.365 0.272 7.199 7.836
35 0.365 0.274 7.191 7.830
36 0.365 0.272 7.198 7.835
37 0.364 0.271 7.199 7.835
38 0.365 0.271 7.198 7.834
39 0.365 0.272 7.198 7.835
40 0.365 0.272 7.199 7.836
41 0.365 0.272 7.198 7.835
42 0.366 0.274 7.197 7.837
43 0.367 0.275 7.197 7.839
44 0.366 0.273 7.199 7.837
45 0.365 0.272 7.199 7.837
46 0.365 0.273 7.197 7.835
47 0.366 0.273 7.199 7.838
48 0.365 0.272 7.199 7.837
49 0.368 0.228 7.208 7.803
50 0.374 0.212 7.211 7.796
51 0.352 0.223 7.187 7.762
52 0.375 0.214 7.208 7.798
53 0.377 0.217 7.216 7.811
54 0.376 0.216 7.201 7.793
55 0.378 0.217 7.209 7.804
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 0.377 0.217 7.207 7.802
61 0.377 0.217 7.199 7.792
62 0.379 0.218 7.210 7.807
63 0.377 0.217 7.199 7.793
64 0.377 0.216 7.200 7.793
65 1.142 0.615 0.341 2.099
66 1.159 0.639 0.353 2.151
67 1.153 0.668 0.345 2.166
68 1.162 0.618 0.344 2.124
69 0.148 0.640 0.000 0.788
70 0.148 0.637 0.000 0.785
71 0.155 0.623 0.000 0.778
72 0.155 0.624 0.000 0.779
73 0.521 0.698 0.113 1.332
--------------------------------------------------
tot 29.41 21.37 462.32 513.10
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): 6790.871
User time (sec): 5376.045
System time (sec): 1414.825
Elapsed time (sec): 6804.281
Maximum memory used (kb): 222188.
Average memory used (kb): N/A
Minor page faults: 596185
Major page faults: 10
Voluntary context switches: 4041