./iterations/neb0_image01_iter38_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 2024.09.20 14:04:46
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.664 0.665 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.414 0.915 1.000- 3 2.77 1 2.77 4 2.77 15 2.77 11 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.79 25 2.80
19 2.80
4 0.164 0.915 1.000- 12 2.77 2 2.77 3 2.77 6 2.77 9 2.77 8 2.77 32 2.80 23 2.80
26 2.80
5 0.914 0.415 0.000- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80
20 2.80
6 0.914 0.165 1.000- 13 2.77 7 2.77 5 2.77 9 2.77 4 2.77 8 2.77 32 2.79 29 2.80
24 2.81
7 0.664 0.415 1.000- 6 2.77 13 2.77 5 2.77 14 2.77 1 2.77 3 2.77 25 2.80 18 2.80
29 2.80
8 0.164 0.165 0.000- 16 2.77 5 2.77 15 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80
22 2.81
9 0.914 0.915 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 32 2.80 30 2.80
28 2.80
10 0.914 0.665 0.000- 11 2.77 1 2.77 5 2.77 16 2.77 9 2.77 12 2.77 28 2.79 17 2.79
20 2.81
11 0.664 0.915 1.000- 10 2.77 15 2.77 1 2.77 9 2.77 2 2.77 13 2.77 21 2.80 30 2.80
17 2.80
12 0.164 0.665 0.000- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.79
27 2.80
13 0.664 0.165 1.000- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80
31 2.80
14 0.414 0.415 1.000- 7 2.77 13 2.77 15 2.77 12 2.77 16 2.77 3 2.77 25 2.79 31 2.80
27 2.80
15 0.414 0.165 0.000- 8 2.77 11 2.77 2 2.77 16 2.77 14 2.77 13 2.77 31 2.79 21 2.79
22 2.81
16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.80 20 2.80
22 2.81
17 0.748 0.748 0.079- 40 2.76 38 2.76 18 2.77 19 2.77 36 2.77 28 2.77 21 2.77 20 2.77
30 2.78 10 2.79 1 2.80 11 2.80
18 0.748 0.498 0.079- 36 2.77 17 2.77 41 2.77 29 2.77 44 2.77 19 2.77 24 2.77 25 2.77
20 2.77 5 2.79 1 2.80 7 2.80
19 0.498 0.748 0.079- 45 2.76 38 2.76 17 2.77 26 2.77 21 2.77 41 2.77 18 2.77 25 2.77
23 2.77 3 2.80 1 2.80 2 2.80
20 0.998 0.498 0.079- 24 2.76 36 2.76 22 2.76 34 2.76 27 2.77 28 2.77 18 2.77 17 2.77
35 2.79 16 2.80 5 2.80 10 2.81
21 0.498 0.998 0.079- 23 2.77 39 2.77 38 2.77 37 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.77 15 2.79 2 2.80 11 2.80
22 0.248 0.249 0.079- 33 2.76 24 2.76 20 2.76 27 2.76 31 2.77 39 2.77 23 2.77 21 2.77
35 2.78 16 2.81 15 2.81 8 2.81
23 0.248 0.998 0.079- 21 2.77 39 2.77 46 2.77 24 2.77 32 2.77 45 2.77 19 2.77 26 2.77
22 2.77 8 2.79 2 2.80 4 2.80
24 0.998 0.249 0.079- 44 2.76 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
35 2.80 8 2.80 5 2.80 6 2.81
25 0.498 0.498 0.079- 43 2.76 42 2.77 41 2.77 19 2.77 29 2.77 26 2.77 18 2.77 31 2.77
27 2.77 14 2.79 3 2.80 7 2.80
26 0.248 0.748 0.079- 47 2.76 43 2.76 45 2.77 19 2.77 25 2.77 23 2.77 28 2.77 32 2.77
27 2.78 3 2.79 12 2.79 4 2.80
27 0.248 0.498 0.079- 43 2.76 22 2.76 20 2.77 31 2.77 34 2.77 28 2.77 25 2.77 26 2.78
33 2.78 16 2.80 14 2.80 12 2.80
28 0.998 0.748 0.079- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 34 2.78
32 2.78 12 2.79 10 2.79 9 2.80
29 0.748 0.248 0.079- 42 2.75 44 2.77 32 2.77 48 2.77 18 2.77 25 2.77 30 2.77 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.748 0.998 0.079- 40 2.76 37 2.77 48 2.77 29 2.77 21 2.77 31 2.77 32 2.77 17 2.78
28 2.78 13 2.80 9 2.80 11 2.80
31 0.497 0.248 0.079- 42 2.76 22 2.77 27 2.77 37 2.77 21 2.77 25 2.77 30 2.77 33 2.78
29 2.78 15 2.79 14 2.80 13 2.80
32 0.998 0.999 0.079- 47 2.76 29 2.77 46 2.77 48 2.77 23 2.77 26 2.77 30 2.77 24 2.78
28 2.78 6 2.79 4 2.80 9 2.80
33 0.330 0.332 0.157- 35 2.75 49 2.75 22 2.76 34 2.76 39 2.77 27 2.78 37 2.78 31 2.78
43 2.78 42 2.78 50 2.80 51 2.85
34 0.081 0.581 0.157- 35 2.76 33 2.76 20 2.76 27 2.77 40 2.78 43 2.78 36 2.78 28 2.78
47 2.78 53 2.78 55 2.79 51 2.84
35 0.082 0.332 0.158- 33 2.75 34 2.76 39 2.77 36 2.77 22 2.78 58 2.78 46 2.78 44 2.78
57 2.79 20 2.79 24 2.80 51 2.80
36 0.831 0.581 0.157- 20 2.76 18 2.77 41 2.77 44 2.77 38 2.77 17 2.77 35 2.77 34 2.78
40 2.78 55 2.79 64 2.80 58 2.81
37 0.581 0.081 0.157- 42 2.76 30 2.77 31 2.77 21 2.77 40 2.77 48 2.77 38 2.77 39 2.78
33 2.78 50 2.79 56 2.81 52 2.81
38 0.582 0.831 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.331 0.081 0.157- 22 2.77 45 2.77 21 2.77 46 2.77 23 2.77 38 2.77 35 2.77 33 2.77
37 2.78 50 2.79 57 2.80 61 2.80
40 0.831 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.79 56 2.81 54 2.81
41 0.582 0.581 0.157- 43 2.76 36 2.77 18 2.77 25 2.77 19 2.77 42 2.77 44 2.77 38 2.78
45 2.78 64 2.80 60 2.80 62 2.80
42 0.582 0.330 0.156- 29 2.75 49 2.75 31 2.76 48 2.76 37 2.76 25 2.77 41 2.77 44 2.77
43 2.78 33 2.78 60 2.82 52 2.82
43 0.332 0.582 0.156- 25 2.76 26 2.76 27 2.76 45 2.76 41 2.76 49 2.77 34 2.78 47 2.78
42 2.78 33 2.78 53 2.78 62 2.82
44 0.832 0.331 0.157- 24 2.76 46 2.76 29 2.77 48 2.77 36 2.77 18 2.77 42 2.77 41 2.77
35 2.78 58 2.80 60 2.80 59 2.81
45 0.331 0.831 0.157- 19 2.76 43 2.76 26 2.77 39 2.77 23 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 61 2.80 62 2.81
46 0.081 0.082 0.157- 24 2.76 44 2.76 47 2.77 39 2.77 23 2.77 32 2.77 48 2.77 45 2.77
35 2.78 57 2.80 59 2.80 63 2.81
47 0.081 0.832 0.156- 32 2.76 26 2.76 28 2.76 48 2.76 40 2.77 46 2.77 45 2.77 53 2.78
34 2.78 43 2.78 54 2.81 63 2.81
48 0.831 0.081 0.157- 47 2.76 42 2.76 44 2.77 40 2.77 29 2.77 46 2.77 30 2.77 32 2.77
37 2.77 59 2.80 52 2.80 54 2.80
49 0.417 0.413 0.234- 66 2.71 65 2.73 33 2.75 42 2.75 43 2.77 60 2.77 52 2.77 62 2.78
50 2.79 51 2.80 53 2.81
50 0.416 0.162 0.236- 56 2.76 61 2.76 52 2.78 57 2.78 49 2.79 39 2.79 37 2.79 33 2.80
51 2.81
51 0.163 0.416 0.238- 67 2.75 68 2.77 55 2.78 58 2.78 57 2.80 53 2.80 49 2.80 35 2.80
50 2.81 34 2.84 33 2.85
52 0.666 0.163 0.236- 54 2.76 59 2.77 56 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.81
42 2.82
53 0.164 0.667 0.235- 63 2.74 54 2.75 62 2.77 47 2.78 34 2.78 43 2.78 51 2.80 55 2.80
49 2.81
54 0.915 0.914 0.236- 53 2.75 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81
47 2.81
55 0.913 0.666 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.79 58 2.79 40 2.79 34 2.79
53 2.80
56 0.665 0.914 0.236- 55 2.75 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 40 2.81
37 2.81
57 0.165 0.163 0.236- 63 2.76 61 2.77 59 2.77 50 2.78 35 2.79 58 2.79 51 2.80 46 2.80
39 2.80
58 0.914 0.414 0.236- 60 2.75 64 2.77 59 2.77 51 2.78 35 2.78 55 2.79 57 2.79 44 2.80
36 2.81
59 0.915 0.164 0.236- 54 2.77 58 2.77 52 2.77 60 2.77 57 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.666 0.414 0.236- 58 2.75 64 2.77 59 2.77 49 2.77 62 2.78 52 2.78 41 2.80 44 2.80
42 2.82
61 0.415 0.913 0.236- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 45 2.80 38 2.80
39 2.80
62 0.416 0.665 0.236- 66 2.74 64 2.75 61 2.76 63 2.77 53 2.77 60 2.78 49 2.78 41 2.80
45 2.81 43 2.82
63 0.165 0.914 0.236- 53 2.74 57 2.76 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 46 2.81
47 2.81
64 0.665 0.664 0.236- 62 2.75 55 2.76 61 2.76 58 2.77 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.505 0.366 0.323- 69 0.98 66 1.58 49 2.73
66 0.418 0.530 0.316- 69 0.99 65 1.58 67 2.35 49 2.71 62 2.74
67 0.253 0.457 0.322- 70 0.99 68 1.55 66 2.35 51 2.75
68 0.094 0.562 0.320- 70 0.98 67 1.55 51 2.77
69 0.410 0.447 0.323- 65 0.98 66 0.99
70 0.161 0.463 0.317- 68 0.98 67 0.99
71 0.563 0.447 0.400-
72 0.302 0.576 0.412-
73 0.435 0.446 0.411-
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)
0.664076990 0.665217170 0.999945010
0.414308190 0.914976460 0.999850280
0.414291770 0.665266730 0.999998890
0.164223080 0.915177130 0.999765800
0.914354230 0.414994990 0.000103910
0.914191920 0.165186290 0.999901930
0.664340160 0.415040970 0.999829320
0.164174560 0.165298990 0.000100010
0.914126100 0.915281960 0.999856250
0.914089830 0.665159360 0.000013470
0.664244970 0.915103410 0.999837250
0.164249170 0.665225650 0.000023750
0.664440720 0.165012080 0.999893310
0.414308740 0.415066940 0.999990450
0.414239640 0.164995280 0.000064870
0.164172150 0.415050740 0.000016450
0.747740370 0.748057310 0.078886590
0.747821860 0.498269410 0.078867800
0.497792140 0.748219110 0.079073000
0.998199030 0.497937260 0.079296200
0.497597510 0.998237240 0.078881100
0.247559140 0.248768730 0.079428660
0.247862140 0.998431580 0.078777570
0.998456250 0.248821940 0.079307720
0.497792940 0.498224630 0.078807610
0.247839520 0.748287680 0.078860330
0.247646160 0.498083520 0.078989960
0.997802070 0.747893470 0.078779150
0.747896980 0.248331530 0.078926130
0.747576900 0.998464150 0.078871490
0.497141910 0.248439490 0.078907370
0.997729970 0.998679570 0.078746520
0.330350620 0.331516750 0.157083110
0.081498540 0.581197660 0.156916420
0.082459500 0.332084080 0.158105860
0.831084430 0.581019180 0.156676370
0.581387120 0.081422710 0.156611220
0.581525990 0.831217510 0.156596740
0.331426120 0.080737270 0.156739160
0.831310100 0.831691680 0.156333540
0.581557300 0.580681380 0.156759600
0.582073670 0.330437380 0.156211650
0.331617680 0.581792440 0.156293480
0.832010070 0.330829490 0.156554850
0.331035000 0.831378790 0.156589610
0.081261400 0.081631780 0.156569410
0.080543670 0.832286230 0.156104240
0.831448600 0.081396130 0.156706350
0.416502360 0.413372490 0.233632720
0.416006980 0.162078150 0.235678390
0.163077880 0.415774150 0.237923430
0.665875380 0.163126000 0.236119160
0.164461160 0.667311090 0.234624980
0.914747920 0.914484740 0.235823490
0.912693000 0.665962780 0.235220490
0.665011590 0.913887740 0.235758850
0.165381120 0.162512340 0.235950970
0.913522070 0.414057640 0.235924170
0.915063300 0.163792600 0.235866580
0.665898580 0.413892000 0.235903100
0.415250600 0.913400970 0.235808000
0.415818820 0.664628200 0.236239160
0.165234790 0.914094660 0.235717000
0.664615450 0.663983940 0.235887050
0.505412680 0.366372700 0.322818620
0.418124760 0.529838590 0.315608880
0.253015310 0.456516730 0.321506560
0.094223270 0.562440240 0.320134520
0.410377070 0.446618560 0.323453850
0.160986690 0.462772910 0.317395610
0.563310280 0.446769560 0.400447930
0.301849260 0.575644910 0.411740150
0.434826970 0.446464490 0.411147940
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)
0.66407699 0.66521717 0.99994501
0.41430819 0.91497646 0.99985028
0.41429177 0.66526673 0.99999889
0.16422308 0.91517713 0.99976580
0.91435423 0.41499499 0.00010391
0.91419192 0.16518629 0.99990193
0.66434016 0.41504097 0.99982932
0.16417456 0.16529899 0.00010001
0.91412610 0.91528196 0.99985625
0.91408983 0.66515936 0.00001347
0.66424497 0.91510341 0.99983725
0.16424917 0.66522565 0.00002375
0.66444072 0.16501208 0.99989331
0.41430874 0.41506694 0.99999045
0.41423964 0.16499528 0.00006487
0.16417215 0.41505074 0.00001645
0.74774037 0.74805731 0.07888659
0.74782186 0.49826941 0.07886780
0.49779214 0.74821911 0.07907300
0.99819903 0.49793726 0.07929620
0.49759751 0.99823724 0.07888110
0.24755914 0.24876873 0.07942866
0.24786214 0.99843158 0.07877757
0.99845625 0.24882194 0.07930772
0.49779294 0.49822463 0.07880761
0.24783952 0.74828768 0.07886033
0.24764616 0.49808352 0.07898996
0.99780207 0.74789347 0.07877915
0.74789698 0.24833153 0.07892613
0.74757690 0.99846415 0.07887149
0.49714191 0.24843949 0.07890737
0.99772997 0.99867957 0.07874652
0.33035062 0.33151675 0.15708311
0.08149854 0.58119766 0.15691642
0.08245950 0.33208408 0.15810586
0.83108443 0.58101918 0.15667637
0.58138712 0.08142271 0.15661122
0.58152599 0.83121751 0.15659674
0.33142612 0.08073727 0.15673916
0.83131010 0.83169168 0.15633354
0.58155730 0.58068138 0.15675960
0.58207367 0.33043738 0.15621165
0.33161768 0.58179244 0.15629348
0.83201007 0.33082949 0.15655485
0.33103500 0.83137879 0.15658961
0.08126140 0.08163178 0.15656941
0.08054367 0.83228623 0.15610424
0.83144860 0.08139613 0.15670635
0.41650236 0.41337249 0.23363272
0.41600698 0.16207815 0.23567839
0.16307788 0.41577415 0.23792343
0.66587538 0.16312600 0.23611916
0.16446116 0.66731109 0.23462498
0.91474792 0.91448474 0.23582349
0.91269300 0.66596278 0.23522049
0.66501159 0.91388774 0.23575885
0.16538112 0.16251234 0.23595097
0.91352207 0.41405764 0.23592417
0.91506330 0.16379260 0.23586658
0.66589858 0.41389200 0.23590310
0.41525060 0.91340097 0.23580800
0.41581882 0.66462820 0.23623916
0.16523479 0.91409466 0.23571700
0.66461545 0.66398394 0.23588705
0.50541268 0.36637270 0.32281862
0.41812476 0.52983859 0.31560888
0.25301531 0.45651673 0.32150656
0.09422327 0.56244024 0.32013452
0.41037707 0.44661856 0.32345385
0.16098669 0.46277291 0.31739561
0.56331028 0.44676956 0.40044793
0.30184926 0.57564491 0.41174015
0.43482697 0.44646449 0.41114794
position of ions in cartesian coordinates (Angst):
11.05015286 6.38710714 29.05081314
9.66551931 8.78518015 29.04806100
8.28108393 6.38758299 29.05237848
6.89396319 8.78710689 29.04560666
12.43785744 3.98458967 0.00301884
11.05125596 1.58604224 29.04956156
9.66623142 3.98503115 29.04745206
2.73651351 1.58712434 0.00290553
15.20864384 8.78811342 29.04823445
13.82169966 6.38655207 0.00039134
12.43724704 8.78639907 29.04768245
5.50865899 6.38718856 0.00068999
8.28132374 1.58436956 29.04931113
6.89430212 3.98528050 29.05213328
5.50727635 1.58420825 0.00188463
4.12097305 3.98512495 0.00047791
12.43694051 7.18249979 2.29184561
11.05315732 4.78415208 2.29129972
9.66668650 7.18405332 2.29726127
13.82722262 4.78096293 2.30374577
11.05049158 9.58461159 2.29168612
4.12370028 2.38856212 2.30759405
8.28277791 9.58647756 2.28867832
12.44911615 2.38907301 2.30408046
8.28086354 4.78372212 2.28955105
6.89586700 7.18471170 2.29108270
5.50672906 4.78236725 2.29484876
15.20844124 7.18092667 2.28872422
9.66847210 2.38436432 2.29299435
13.82324586 9.58679028 2.29140692
6.88897428 2.38540091 2.29244932
16.59786201 9.58885864 2.28777624
5.50031060 3.18307027 4.56364303
4.12540613 5.58039072 4.55880028
2.75511159 3.18851751 4.59335638
12.43500027 5.57867704 4.55182625
6.89714335 0.78178315 4.54993349
11.05513275 7.98096551 4.54951281
4.12205113 0.77520187 4.55365045
13.82709264 7.98551827 4.54186621
9.66664544 5.57543364 4.55424429
8.28515536 3.17270666 4.53832502
6.90174906 5.58610152 4.54070238
11.05834878 3.17647152 4.54829580
8.27885833 7.98251405 4.54930567
1.35345865 0.78379054 4.54871881
5.50671644 7.99122687 4.53520450
9.66940254 0.78152794 4.55269724
6.90922947 3.96901117 6.78759374
5.51069971 1.55619932 6.84702539
4.11285118 3.99207080 6.91224921
8.28677429 1.56626029 6.85983082
5.52256984 6.40721199 6.81642129
15.21111854 8.78045888 6.85124089
13.81066687 6.39426614 6.83372229
12.43900748 8.77472677 6.84936294
2.73444286 1.56036821 6.85494449
12.42343521 3.97558967 6.85416589
11.05319101 1.57266068 6.85249276
9.67714021 3.97399927 6.85355375
9.66723406 8.77005303 6.85079087
8.29447452 6.38145212 6.86331711
6.89917930 8.77671352 6.84814710
11.04928637 6.37526623 6.85308746
7.63442829 3.51774096 9.37865914
7.57284082 5.08726472 9.16919881
5.33583288 4.38326218 9.34054063
4.16250312 5.40029066 9.30067956
7.02561691 4.28822454 9.39711410
4.35020162 4.44333113 9.22110763
8.72200912 4.28967437 11.63397774
6.53763106 5.52707579 11.96204395
7.29583642 4.28674523 11.94483882
--------------------------------------------------------------------------------------------------------
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 4700 (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) : 0.4217901E+04 (-0.2538144E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14407.037603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010568 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64165692
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -401135.69963322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.39859405
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00205706
eigenvalues EBANDS = 2463.94946549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4217.90078859 eV
energy without entropy = 4217.90284566 energy(sigma->0) = 4217.90147428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4323126E+04 (-0.3927987E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14407.037603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010568 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64165692
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -401135.69963322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.39859405
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00229962
eigenvalues EBANDS = -1859.17640047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.22531992 eV
energy without entropy = -105.22302031 energy(sigma->0) = -105.22455338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3219964E+03 (-0.3007669E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14407.037603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010568 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64165692
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -401135.69963322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.39859405
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01172987
eigenvalues EBANDS = -2181.18684027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.22173023 eV
energy without entropy = -427.23346011 energy(sigma->0) = -427.22564019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10832
total energy-change (2. order) :-0.8495504E+01 (-0.8394718E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14407.037603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010568 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64165692
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -401135.69963322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.39859405
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01292067
eigenvalues EBANDS = -2189.68353484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.71723400 eV
energy without entropy = -435.73015467 energy(sigma->0) = -435.72154089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11144
total energy-change (2. order) :-0.2807700E+00 (-0.2800710E+00)
number of electron 674.0000008 magnetization 69.8766135
augmentation part 188.3685401 magnetization 53.6238269
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14407.037603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99303E+01 rms(broyden)= 0.99299E+01
rms(prec ) = 0.10005E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64165692
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -401135.69963322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.39859405
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01300483
eigenvalues EBANDS = -2189.96438899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.99800400 eV
energy without entropy = -436.01100882 energy(sigma->0) = -436.00233894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9712
total energy-change (2. order) : 0.4761682E+02 (-0.1101750E+02)
number of electron 674.0000009 magnetization 67.0436655
augmentation part 199.4029835 magnetization 50.6628999
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.760162 electrons x Angstroem
Tr[quadrupol] -14394.456052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016905 eV
added-field ion interaction 36.133486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71558E+01 rms(broyden)= 0.71552E+01
rms(prec ) = 0.76350E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9197
0.9197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.76880632
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400285.79389199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94446018
PAW double counting = 52059.19801854 -50351.03161026
entropy T*S EENTRO = 0.02072129
eigenvalues EBANDS = -2943.24852341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.38118063 eV
energy without entropy = -388.40190192 energy(sigma->0) = -388.38808773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11222
total energy-change (2. order) :-0.3793888E+03 (-0.4010791E+02)
number of electron 674.0000008 magnetization 65.4375781
augmentation part 182.3623271 magnetization 47.8161497
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.214333 electrons x Angstroem
Tr[quadrupol] -14407.468358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.129776 eV
added-field ion interaction -239.767989 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14412E+02 rms(broyden)= 0.14411E+02
rms(prec ) = 0.19252E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6211
1.0844 0.1579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1112.75446049
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -401156.40849459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.49376069
PAW double counting = 56051.60826555 -54377.24939331
entropy T*S EENTRO = 0.00669564
eigenvalues EBANDS = -2133.73607932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -767.76994615 eV
energy without entropy = -767.77664179 energy(sigma->0) = -767.77217803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10081
total energy-change (2. order) : 0.2713123E+03 (-0.1121740E+02)
number of electron 674.0000008 magnetization 62.6758381
augmentation part 196.2720240 magnetization 50.1388036
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 2.484407 electrons x Angstroem
Tr[quadrupol] -14410.579194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.180571 eV
added-field ion interaction 88.443482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90632E+01 rms(broyden)= 0.90628E+01
rms(prec ) = 0.10312E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6362
1.4127 0.3360 0.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1441.91513621
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400868.15172677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.75386116
PAW double counting = 58013.26279470 -56363.52046389
entropy T*S EENTRO = 0.00337573
eigenvalues EBANDS = -2455.48151010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.45769426 eV
energy without entropy = -496.46106999 energy(sigma->0) = -496.45881950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10196
total energy-change (2. order) : 0.8808815E+02 (-0.6731107E+01)
number of electron 674.0000009 magnetization 60.3527589
augmentation part 201.0200401 magnetization 48.1525543
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.132105 electrons x Angstroem
Tr[quadrupol] -14388.470540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000511 eV
added-field ion interaction -5.491160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53805E+01 rms(broyden)= 0.53804E+01
rms(prec ) = 0.69851E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7071
1.7070 0.6079 0.3905 0.1229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.16055504
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400248.72432903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.96618092
PAW double counting = 60679.84919700 -59059.00356055
entropy T*S EENTRO = -0.00039564
eigenvalues EBANDS = -2868.37803027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.36954383 eV
energy without entropy = -408.36914818 energy(sigma->0) = -408.36941194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10305
total energy-change (2. order) : 0.1195061E+02 (-0.4173915E+01)
number of electron 674.0000009 magnetization 58.6776114
augmentation part 200.1167133 magnetization 43.7197064
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.203674 electrons x Angstroem
Tr[quadrupol] -14411.097436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.142068 eV
added-field ion interaction -78.449537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43951E+01 rms(broyden)= 0.43946E+01
rms(prec ) = 0.62218E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6904
1.8657 0.6567 0.4013 0.4013 0.1268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1275.06061970
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400823.42615562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.34372260
PAW double counting = 61161.95541794 -59534.33471329
entropy T*S EENTRO = -0.01696295
eigenvalues EBANDS = -2215.76169752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.41893044 eV
energy without entropy = -396.40196749 energy(sigma->0) = -396.41327612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10305
total energy-change (2. order) : 0.4534919E+01 (-0.2431050E+01)
number of electron 674.0000008 magnetization 56.9278047
augmentation part 199.4148569 magnetization 41.3280326
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.493580 electrons x Angstroem
Tr[quadrupol] -14423.667830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007127 eV
added-field ion interaction -19.043836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46803E+01 rms(broyden)= 0.46800E+01
rms(prec ) = 0.59966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6776
2.1653 0.7403 0.4142 0.4142 0.1292 0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.60126265
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -401056.56036002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68553240
PAW double counting = 61637.02104226 -60010.95642845
entropy T*S EENTRO = -0.00411626
eigenvalues EBANDS = -2038.43178224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.88401095 eV
energy without entropy = -391.87989469 energy(sigma->0) = -391.88263886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9959
total energy-change (2. order) : 0.1607538E+02 (-0.7770900E+00)
number of electron 674.0000008 magnetization 55.9675615
augmentation part 200.4680810 magnetization 40.1057912
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.164415 electrons x Angstroem
Tr[quadrupol] -14415.395877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000791 eV
added-field ion interaction 6.834197 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28757E+01 rms(broyden)= 0.28748E+01
rms(prec ) = 0.36235E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6376
2.0680 0.6424 0.6424 0.3658 0.3658 0.1281 0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.48563140
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400863.90930043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.72142185
PAW double counting = 62379.48876814 -60762.64870896
entropy T*S EENTRO = 0.00606802
eigenvalues EBANDS = -2230.71335058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.80863184 eV
energy without entropy = -375.81469987 energy(sigma->0) = -375.81065452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10147
total energy-change (2. order) : 0.3639824E+00 (-0.3001652E+00)
number of electron 674.0000008 magnetization 55.3083994
augmentation part 200.8628027 magnetization 39.1769768
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.332700 electrons x Angstroem
Tr[quadrupol] -14410.876107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003238 eV
added-field ion interaction 9.858638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23859E+01 rms(broyden)= 0.23859E+01
rms(prec ) = 0.31007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6002
2.0915 0.5750 0.4980 0.4980 0.3953 0.3953 0.1284 0.2200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.50762562
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400762.31104221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.58702484
PAW double counting = 62125.39854991 -60506.54867885
entropy T*S EENTRO = -0.00061917
eigenvalues EBANDS = -2335.83834832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.44464947 eV
energy without entropy = -375.44403031 energy(sigma->0) = -375.44444308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10139
total energy-change (2. order) : 0.1001984E+01 (-0.1322010E+00)
number of electron 674.0000008 magnetization 53.9331940
augmentation part 200.9151551 magnetization 38.2226256
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.332736 electrons x Angstroem
Tr[quadrupol] -14408.009241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003239 eV
added-field ion interaction 7.874173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15825E+01 rms(broyden)= 0.15824E+01
rms(prec ) = 0.18869E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6210
2.1416 0.7361 0.7361 0.6371 0.3881 0.3881 0.1283 0.2352 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.52315990
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400705.14152485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.78162301
PAW double counting = 62151.73162580 -60533.15733239
entropy T*S EENTRO = -0.01343923
eigenvalues EBANDS = -2387.92761672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.44266576 eV
energy without entropy = -374.42922653 energy(sigma->0) = -374.43818602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10468
total energy-change (2. order) :-0.2893716E+01 (-0.1201352E+00)
number of electron 674.0000008 magnetization 51.9499352
augmentation part 201.0398132 magnetization 35.9796337
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.367991 electrons x Angstroem
Tr[quadrupol] -14403.192621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003962 eV
added-field ion interaction 8.708495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12512E+01 rms(broyden)= 0.12510E+01
rms(prec ) = 0.14048E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6261
2.0960 0.8801 0.8801 0.5595 0.5595 0.3638 0.3638 0.1283 0.2293 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.35675858
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400613.07954976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.79740899
PAW double counting = 62250.64557281 -60633.15897053
entropy T*S EENTRO = -0.00797957
eigenvalues EBANDS = -2479.65046140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.33638217 eV
energy without entropy = -377.32840260 energy(sigma->0) = -377.33372231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10622
total energy-change (2. order) :-0.5574242E+01 (-0.1275112E+00)
number of electron 674.0000009 magnetization 49.4561095
augmentation part 200.9293631 magnetization 34.2244681
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.431056 electrons x Angstroem
Tr[quadrupol] -14402.236699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005436 eV
added-field ion interaction 24.348113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14182E+01 rms(broyden)= 0.14181E+01
rms(prec ) = 0.17229E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6449
1.8638 1.1180 1.1180 0.6811 0.6811 0.3556 0.3556 0.3653 0.1283 0.2394
0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.99490281
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400598.25594439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.81757094
PAW double counting = 62170.84549446 -60551.57837442
entropy T*S EENTRO = -0.01610740
eigenvalues EBANDS = -2514.47900503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91062433 eV
energy without entropy = -382.89451693 energy(sigma->0) = -382.90525520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11005
total energy-change (2. order) :-0.4071765E+01 (-0.1558933E+00)
number of electron 674.0000008 magnetization 47.1743638
augmentation part 200.5660927 magnetization 32.1290403
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.503517 electrons x Angstroem
Tr[quadrupol] -14402.744285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007417 eV
added-field ion interaction 19.427235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97128E+00 rms(broyden)= 0.97125E+00
rms(prec ) = 0.11114E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6638
1.7925 1.7925 0.9456 0.6869 0.6869 0.5714 0.3544 0.3544 0.1283 0.2468
0.2217 0.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.07204286
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400632.07702557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.20476544
PAW double counting = 62030.92368523 -60408.71940469
entropy T*S EENTRO = -0.00616375
eigenvalues EBANDS = -2480.14112767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.98238945 eV
energy without entropy = -386.97622570 energy(sigma->0) = -386.98033486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10571
total energy-change (2. order) :-0.3760701E+01 (-0.8165320E-01)
number of electron 674.0000008 magnetization 44.6611682
augmentation part 200.4406625 magnetization 30.0796024
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.568503 electrons x Angstroem
Tr[quadrupol] -14403.357377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009455 eV
added-field ion interaction 33.807957 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70248E+00 rms(broyden)= 0.70246E+00
rms(prec ) = 0.77952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6739
1.9548 1.9548 0.9309 0.6679 0.6679 0.6471 0.3671 0.3671 0.4231 0.1283
0.2345 0.2345 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.45072731
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400638.53638708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.48115855
PAW double counting = 62023.28334532 -60400.46654098
entropy T*S EENTRO = -0.00854913
eigenvalues EBANDS = -2489.70768290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.74309022 eV
energy without entropy = -390.73454108 energy(sigma->0) = -390.74024051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10792
total energy-change (2. order) :-0.3472672E+01 (-0.6444332E-01)
number of electron 674.0000008 magnetization 40.9084475
augmentation part 200.4496053 magnetization 27.0859364
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.627484 electrons x Angstroem
Tr[quadrupol] -14402.852518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011519 eV
added-field ion interaction 39.187693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69373E+00 rms(broyden)= 0.69373E+00
rms(prec ) = 0.79962E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7179
2.1639 2.1639 0.9204 0.9204 0.7069 0.7069 0.6486 0.3637 0.3637 0.1283
0.3160 0.2399 0.2248 0.1838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.82839907
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400624.41470023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.03914410
PAW double counting = 62065.41430873 -60443.11246555
entropy T*S EENTRO = -0.01317588
eigenvalues EBANDS = -2509.71811102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.21576207 eV
energy without entropy = -394.20258619 energy(sigma->0) = -394.21137011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11713
total energy-change (2. order) :-0.3875675E+01 (-0.1300849E+00)
number of electron 674.0000008 magnetization 37.4718286
augmentation part 200.4663567 magnetization 24.9630444
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.647151 electrons x Angstroem
Tr[quadrupol] -14402.658226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012252 eV
added-field ion interaction 42.346752 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72123E+00 rms(broyden)= 0.72123E+00
rms(prec ) = 0.84828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7398
2.3241 2.3241 1.0956 1.0956 0.6990 0.6990 0.5274 0.5274 0.3602 0.3602
0.1283 0.3118 0.2370 0.2234 0.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.98672474
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400614.85893433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.47371131
PAW double counting = 62066.72073111 -60444.78029224
entropy T*S EENTRO = -0.01639713
eigenvalues EBANDS = -2523.37781919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.09143701 eV
energy without entropy = -398.07503988 energy(sigma->0) = -398.08597130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11808
total energy-change (2. order) :-0.3014124E+01 (-0.1135927E+00)
number of electron 674.0000008 magnetization 34.1664514
augmentation part 200.3972402 magnetization 23.0039377
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.629298 electrons x Angstroem
Tr[quadrupol] -14403.065579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011586 eV
added-field ion interaction 37.423372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66236E+00 rms(broyden)= 0.66235E+00
rms(prec ) = 0.76256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7689
2.7141 2.3817 1.2639 1.2639 0.6801 0.6801 0.6137 0.6137 0.3608 0.3608
0.1283 0.3418 0.1834 0.2232 0.2397 0.2525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.06401144
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400624.33923835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.38167484
PAW double counting = 62022.56557164 -60400.47583316
entropy T*S EENTRO = -0.01759472
eigenvalues EBANDS = -2510.04499180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.10556140 eV
energy without entropy = -401.08796669 energy(sigma->0) = -401.09969650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11870
total energy-change (2. order) :-0.2909287E+01 (-0.9351975E-01)
number of electron 674.0000008 magnetization 29.0797186
augmentation part 200.2911753 magnetization 19.1621388
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.544724 electrons x Angstroem
Tr[quadrupol] -14403.765370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008681 eV
added-field ion interaction 27.518107 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61763E+00 rms(broyden)= 0.61762E+00
rms(prec ) = 0.71296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8297
3.8126 2.3569 1.3874 1.3874 0.6813 0.6813 0.6654 0.6654 0.4604 0.3616
0.3616 0.1283 0.2969 0.1834 0.2399 0.2244 0.2109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.16165127
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400642.00444219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.21120621
PAW double counting = 61949.48451536 -60326.99849464
entropy T*S EENTRO = -0.01660799
eigenvalues EBANDS = -2483.61351506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.01484835 eV
energy without entropy = -403.99824036 energy(sigma->0) = -404.00931235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12670
total energy-change (2. order) :-0.3623978E+01 (-0.1570256E+00)
number of electron 674.0000008 magnetization 25.9016788
augmentation part 200.1056118 magnetization 18.1498750
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.359022 electrons x Angstroem
Tr[quadrupol] -14405.298875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003771 eV
added-field ion interaction 14.923359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62042E+00 rms(broyden)= 0.62040E+00
rms(prec ) = 0.72913E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8487
4.3819 2.4671 1.4249 1.4249 0.6872 0.6872 0.6847 0.6847 0.5612 0.3619
0.3619 0.1283 0.2972 0.2972 0.2352 0.2243 0.1834 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.57181389
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400675.29213153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.44631412
PAW double counting = 61833.20381075 -60210.13764991
entropy T*S EENTRO = -0.02286864
eigenvalues EBANDS = -2439.16895354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.63882615 eV
energy without entropy = -407.61595751 energy(sigma->0) = -407.63120327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11696
total energy-change (2. order) :-0.1942876E+01 (-0.5732815E-01)
number of electron 674.0000008 magnetization 24.9632801
augmentation part 200.0145437 magnetization 18.7296304
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.185014 electrons x Angstroem
Tr[quadrupol] -14406.836089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001001 eV
added-field ion interaction 7.138392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64346E+00 rms(broyden)= 0.64345E+00
rms(prec ) = 0.76751E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8070
4.3593 2.4416 1.4189 1.4189 0.6865 0.6865 0.6880 0.6880 0.5645 0.3618
0.3618 0.1283 0.3010 0.3010 0.2360 0.2243 0.1836 0.1860 0.0980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.78961578
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400701.41061988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.92765055
PAW double counting = 61751.28311072 -60127.88216629
entropy T*S EENTRO = -0.02275042
eigenvalues EBANDS = -2406.02738094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.58170177 eV
energy without entropy = -409.55895135 energy(sigma->0) = -409.57411830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10561
total energy-change (2. order) :-0.2597168E+00 (-0.6606569E-02)
number of electron 674.0000008 magnetization 24.6799750
augmentation part 199.9957398 magnetization 18.8758606
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.161666 electrons x Angstroem
Tr[quadrupol] -14407.814386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000765 eV
added-field ion interaction 12.990451 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60449E+00 rms(broyden)= 0.60449E+00
rms(prec ) = 0.71055E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7982
4.3500 2.4137 1.4121 1.4121 0.5432 0.6876 0.6876 0.7000 0.7000 0.5837
0.3618 0.3618 0.3074 0.3074 0.1283 0.2353 0.2245 0.1831 0.1828 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.64191215
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400710.54296491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.71330695
PAW double counting = 61726.80303547 -60103.31973367
entropy T*S EENTRO = -0.02341804
eigenvalues EBANDS = -2402.87439519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.84141854 eV
energy without entropy = -409.81800050 energy(sigma->0) = -409.83361252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10811
total energy-change (2. order) :-0.1963155E+00 (-0.1697546E-02)
number of electron 674.0000008 magnetization 24.9094198
augmentation part 199.9902381 magnetization 19.2538535
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.171865 electrons x Angstroem
Tr[quadrupol] -14408.209389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000864 eV
added-field ion interaction 17.399451 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59092E+00 rms(broyden)= 0.59092E+00
rms(prec ) = 0.68706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8003
4.3612 2.3932 1.4077 1.4077 1.0871 0.6898 0.6898 0.7028 0.7028 0.5980
0.3617 0.3617 0.1283 0.3018 0.3018 0.2416 0.2416 0.2350 0.2244 0.1837
0.1851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.05081208
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400713.05640059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.51867428
PAW double counting = 61720.47076530 -60096.97737420
entropy T*S EENTRO = -0.02367812
eigenvalues EBANDS = -2404.78137146
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.03773400 eV
energy without entropy = -410.01405588 energy(sigma->0) = -410.02984129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10223
total energy-change (2. order) : 0.2671607E-01 (-0.3055890E-03)
number of electron 674.0000008 magnetization 27.1438995
augmentation part 199.9911376 magnetization 21.3629199
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.200556 electrons x Angstroem
Tr[quadrupol] -14408.165966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001177 eV
added-field ion interaction 22.099289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57150E+00 rms(broyden)= 0.57150E+00
rms(prec ) = 0.65633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8538
4.3528 2.5355 2.3651 1.3776 1.3776 0.6947 0.6947 0.7243 0.7243 0.5060
0.5060 0.4927 0.3613 0.3613 0.1283 0.2928 0.2734 0.2372 0.2237 0.1883
0.1831 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.75033805
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400711.79259969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.51884167
PAW double counting = 61725.37056591 -60101.88326066
entropy T*S EENTRO = -0.02491321
eigenvalues EBANDS = -2410.71082870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.01101793 eV
energy without entropy = -409.98610472 energy(sigma->0) = -410.00271352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13889
total energy-change (2. order) : 0.4987114E+00 (-0.9309333E-02)
number of electron 674.0000008 magnetization 30.9024674
augmentation part 200.0158661 magnetization 23.8401382
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.240047 electrons x Angstroem
Tr[quadrupol] -14407.040395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001686 eV
added-field ion interaction 17.140042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56582E+00 rms(broyden)= 0.56582E+00
rms(prec ) = 0.65678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9781
5.1154 4.6867 2.3817 1.3558 1.3558 0.8324 0.8324 0.6938 0.6938 0.6622
0.6622 0.4702 0.3614 0.3614 0.1283 0.3188 0.3188 0.2542 0.2402 0.2234
0.1834 0.1896 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.79058172
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400700.37098024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.03441017
PAW double counting = 61752.04792248 -60128.53215913
entropy T*S EENTRO = -0.02416113
eigenvalues EBANDS = -2417.21875906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.51230648 eV
energy without entropy = -409.48814535 energy(sigma->0) = -409.50425277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15562
total energy-change (2. order) : 0.5465361E+00 (-0.1789926E-01)
number of electron 674.0000008 magnetization 34.6767337
augmentation part 200.0457933 magnetization 25.6689227
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.330868 electrons x Angstroem
Tr[quadrupol] -14405.545599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003203 eV
added-field ion interaction 17.701815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56051E+00 rms(broyden)= 0.56050E+00
rms(prec ) = 0.64324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0610
7.4034 4.8466 2.4299 1.3609 1.3609 0.8865 0.8865 0.6909 0.6909 0.6593
0.6593 0.4987 0.3614 0.3614 0.3480 0.3480 0.1283 0.2946 0.2460 0.2381
0.2236 0.1834 0.1877 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.35083755
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400684.70913806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.83346493
PAW double counting = 61770.04080320 -60146.39141673
entropy T*S EENTRO = -0.00899801
eigenvalues EBANDS = -2433.84216200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.96577041 eV
energy without entropy = -408.95677241 energy(sigma->0) = -408.96277108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15131
total energy-change (2. order) : 0.4915039E+00 (-0.1236458E-01)
number of electron 674.0000008 magnetization 26.2738294
augmentation part 200.0281542 magnetization 16.2182650
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.435027 electrons x Angstroem
Tr[quadrupol] -14404.237081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005537 eV
added-field ion interaction 19.380594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61805E+00 rms(broyden)= 0.61804E+00
rms(prec ) = 0.65508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9234
6.0750 2.3194 1.9080 1.9080 1.4024 1.4024 0.8632 0.8632 0.6920 0.6920
0.6625 0.6625 0.5545 0.3614 0.3614 0.1283 0.3426 0.3426 0.2928 0.2452
0.2390 0.2236 0.1834 0.1881 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.02728248
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400670.97368578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.61489281
PAW double counting = 61801.17721075 -60177.48198805
entropy T*S EENTRO = -0.01228566
eigenvalues EBANDS = -2449.58653176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.47426651 eV
energy without entropy = -408.46198085 energy(sigma->0) = -408.47017129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16687
total energy-change (2. order) :-0.2629365E+01 (-0.6267637E-01)
number of electron 674.0000008 magnetization 17.0361023
augmentation part 199.9898964 magnetization 10.0093166
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.169685 electrons x Angstroem
Tr[quadrupol] -14407.907242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000842 eV
added-field ion interaction 14.141141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65201E+00 rms(broyden)= 0.65200E+00
rms(prec ) = 0.73015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0445
8.7251 2.3611 2.3611 2.2993 1.4663 1.4663 0.9279 0.9279 0.6905 0.6905
0.6393 0.6393 0.5571 0.3614 0.3614 0.4241 0.3668 0.1283 0.3005 0.2476
0.2398 0.2234 0.2088 0.1834 0.1884 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.79252426
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400718.14094469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.85606139
PAW double counting = 61705.63492898 -60081.94619886
entropy T*S EENTRO = -0.02399501
eigenvalues EBANDS = -2397.03684631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.10363153 eV
energy without entropy = -411.07963652 energy(sigma->0) = -411.09563320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17305
total energy-change (2. order) :-0.1594675E+01 (-0.9642859E-01)
number of electron 674.0000008 magnetization 7.8445334
augmentation part 199.8967361 magnetization 4.9047908
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.158096 electrons x Angstroem
Tr[quadrupol] -14411.840596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000731 eV
added-field ion interaction -15.062124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62365E+00 rms(broyden)= 0.62361E+00
rms(prec ) = 0.64428E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1514
11.4039 2.7370 2.7370 2.3210 1.5071 1.5071 0.9716 0.9716 0.6899 0.6899
0.6458 0.6458 0.5122 0.5122 0.3615 0.3615 0.3687 0.1283 0.2988 0.2848
0.2456 0.2393 0.2236 0.1883 0.1835 0.1714 0.1806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.58936983
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400787.51124683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.37618841
PAW double counting = 61590.74008618 -59966.96916895
entropy T*S EENTRO = -0.00372559
eigenvalues EBANDS = -2298.68064781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.69830605 eV
energy without entropy = -412.69458046 energy(sigma->0) = -412.69706419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16834
total energy-change (2. order) :-0.2430854E+01 (-0.5405043E-01)
number of electron 674.0000008 magnetization 6.2443833
augmentation part 199.6211846 magnetization 4.7650005
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.579259 electrons x Angstroem
Tr[quadrupol] -14416.974685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009816 eV
added-field ion interaction -32.719303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49829E+00 rms(broyden)= 0.49777E+00
rms(prec ) = 0.54189E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1372
11.9527 2.7593 2.7593 2.3276 1.5199 1.5199 0.9216 0.9216 0.6897 0.6897
0.6377 0.6377 0.5268 0.5268 0.3615 0.3615 0.3785 0.1283 0.2928 0.2454
0.2454 0.2439 0.2382 0.2225 0.1835 0.1874 0.1919 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.92310604
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400861.09187949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.22641671
PAW double counting = 61491.75567235 -59867.65534339
entropy T*S EENTRO = 0.01217595
eigenvalues EBANDS = -2208.06014702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.12916014 eV
energy without entropy = -415.14133610 energy(sigma->0) = -415.13321880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13586
total energy-change (2. order) :-0.3362294E+00 (-0.5070542E-02)
number of electron 674.0000008 magnetization 3.9692584
augmentation part 199.8311649 magnetization 2.9440123
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.551134 electrons x Angstroem
Tr[quadrupol] -14416.607185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008886 eV
added-field ion interaction -42.641304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41234E+00 rms(broyden)= 0.41213E+00
rms(prec ) = 0.45671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1628
13.3777 2.7391 2.7391 2.2156 1.5405 1.5405 0.8623 0.8623 0.6899 0.6899
0.7234 0.7234 0.5116 0.5116 0.3613 0.3613 0.3949 0.3949 0.3695 0.1283
0.2996 0.2520 0.2496 0.2378 0.2238 0.1834 0.1883 0.1709 0.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.00203554
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400853.84886012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.88632577
PAW double counting = 61471.19709757 -59847.05433536
entropy T*S EENTRO = 0.00930621
eigenvalues EBANDS = -2205.41779790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46538958 eV
energy without entropy = -415.47469579 energy(sigma->0) = -415.46849165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12689
total energy-change (2. order) :-0.8627941E-01 (-0.3452499E-02)
number of electron 674.0000008 magnetization 6.2345226
augmentation part 199.5331505 magnetization 5.3660107
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.705684 electrons x Angstroem
Tr[quadrupol] -14418.462665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014569 eV
added-field ion interaction -35.649419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50663E+00 rms(broyden)= 0.50596E+00
rms(prec ) = 0.57349E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1700
13.4143 2.9127 2.9127 2.1873 1.5467 1.5467 0.9673 0.9673 0.6920 0.6920
0.7826 0.7826 0.6852 0.5703 0.5703 0.4688 0.3614 0.3614 0.3631 0.1283
0.3015 0.2843 0.2452 0.2399 0.2235 0.1882 0.1834 0.1826 0.1716 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.98823786
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400867.75004822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.75699929
PAW double counting = 61518.66244922 -59895.14034976
entropy T*S EENTRO = 0.00699856
eigenvalues EBANDS = -2197.83679464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.55166899 eV
energy without entropy = -415.55866755 energy(sigma->0) = -415.55400184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14049
total energy-change (2. order) :-0.1789498E+00 (-0.6623561E-02)
number of electron 674.0000008 magnetization 5.1090483
augmentation part 199.9598147 magnetization 4.1957274
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.499402 electrons x Angstroem
Tr[quadrupol] -14415.991519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007296 eV
added-field ion interaction -37.148803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35703E+00 rms(broyden)= 0.35599E+00
rms(prec ) = 0.41166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2375
15.6076 3.0289 3.0289 1.8160 1.7108 1.7108 1.0446 1.0446 1.0085 1.0085
0.6904 0.6904 0.5698 0.5698 0.5610 0.5610 0.3614 0.3614 0.3638 0.3404
0.1283 0.3026 0.2645 0.2402 0.2429 0.2235 0.1834 0.1883 0.1789 0.1709
0.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.49612620
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400820.68980707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.45240089
PAW double counting = 61554.23469791 -59931.09598882
entropy T*S EENTRO = 0.00683632
eigenvalues EBANDS = -2242.89572288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73061875 eV
energy without entropy = -415.73745507 energy(sigma->0) = -415.73289752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14408
total energy-change (2. order) :-0.4990337E+00 (-0.6829944E-02)
number of electron 674.0000008 magnetization 2.5559224
augmentation part 200.0061504 magnetization 1.8610655
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.481391 electrons x Angstroem
Tr[quadrupol] -14415.971506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006780 eV
added-field ion interaction -40.117905 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31885E+00 rms(broyden)= 0.31879E+00
rms(prec ) = 0.40442E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3154
18.6103 2.7864 2.7864 2.0979 2.0979 1.4136 1.2070 1.2070 1.0238 1.0238
0.6899 0.6899 0.6132 0.6132 0.5141 0.5141 0.5221 0.3614 0.3614 0.3574
0.1283 0.3292 0.2977 0.2533 0.2395 0.2441 0.2236 0.1834 0.1883 0.1795
0.1710 0.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.52754070
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400809.04794216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.79646375
PAW double counting = 61617.01785012 -59994.68133904
entropy T*S EENTRO = 0.00695480
eigenvalues EBANDS = -2250.61001928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22965240 eV
energy without entropy = -416.23660720 energy(sigma->0) = -416.23197067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13097
total energy-change (2. order) :-0.2037751E+00 (-0.3650198E-02)
number of electron 674.0000008 magnetization 1.4320139
augmentation part 200.0441966 magnetization 1.2157069
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.534391 electrons x Angstroem
Tr[quadrupol] -14416.270023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008355 eV
added-field ion interaction -46.129183 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27326E+00 rms(broyden)= 0.27325E+00
rms(prec ) = 0.35111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3472
20.2630 2.6315 2.6315 2.2598 2.2598 1.4309 1.3673 1.3673 0.9881 0.9881
0.6901 0.6901 0.6580 0.6580 0.6020 0.4900 0.4900 0.3614 0.3614 0.3636
0.3636 0.1283 0.2983 0.2828 0.2477 0.2236 0.2381 0.2374 0.1834 0.1883
0.1798 0.1710 0.1620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.51468793
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400802.97583014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.42338959
PAW double counting = 61628.93499081 -60006.95472284
entropy T*S EENTRO = 0.00344038
eigenvalues EBANDS = -2250.14022198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43342753 eV
energy without entropy = -416.43686791 energy(sigma->0) = -416.43457432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11566
total energy-change (2. order) :-0.9217241E-01 (-0.1350045E-02)
number of electron 674.0000008 magnetization 0.9887527
augmentation part 200.0720974 magnetization 1.0124979
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.545367 electrons x Angstroem
Tr[quadrupol] -14416.094004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008701 eV
added-field ion interaction -45.449436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23144E+00 rms(broyden)= 0.23144E+00
rms(prec ) = 0.29239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3330
20.6957 2.6137 2.6137 2.2823 2.2823 1.4279 1.4279 1.4610 0.9821 0.9821
0.6902 0.6902 0.6836 0.6836 0.5988 0.4770 0.4770 0.3614 0.3614 0.3818
0.3700 0.1283 0.3017 0.3017 0.2574 0.2402 0.2402 0.2234 0.2012 0.1882
0.1834 0.1798 0.1709 0.1615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.19408793
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400787.65147257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.18778312
PAW double counting = 61636.77270373 -60014.97577770
entropy T*S EENTRO = 0.00342235
eigenvalues EBANDS = -2265.81718551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52559994 eV
energy without entropy = -416.52902228 energy(sigma->0) = -416.52674072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10522
total energy-change (2. order) :-0.1124592E+00 (-0.5089541E-03)
number of electron 674.0000008 magnetization 1.1782098
augmentation part 200.0797114 magnetization 1.2963212
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.550807 electrons x Angstroem
Tr[quadrupol] -14415.952439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008876 eV
added-field ion interaction -44.259403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19888E+00 rms(broyden)= 0.19888E+00
rms(prec ) = 0.25014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3145
20.7743 2.6173 2.6173 2.2903 2.2903 1.4664 1.4664 1.4738 0.9720 0.9720
0.6906 0.6906 0.7042 0.7042 0.5734 0.4948 0.4948 0.4386 0.4386 0.3614
0.3614 0.3624 0.1283 0.3112 0.2946 0.2468 0.2468 0.2390 0.2236 0.1882
0.1707 0.1834 0.1803 0.1803 0.1599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.38394718
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400778.94606236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.98860440
PAW double counting = 61644.23629625 -60022.52545349
entropy T*S EENTRO = 0.00293140
eigenvalues EBANDS = -2275.53916118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63805910 eV
energy without entropy = -416.64099050 energy(sigma->0) = -416.63903623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10388
total energy-change (2. order) :-0.9668989E-01 (-0.3036928E-03)
number of electron 674.0000008 magnetization 0.9657842
augmentation part 200.0908327 magnetization 1.0434726
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.529048 electrons x Angstroem
Tr[quadrupol] -14415.575140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008188 eV
added-field ion interaction -40.932555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17960E+00 rms(broyden)= 0.17960E+00
rms(prec ) = 0.22667E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3288
21.3556 2.5695 2.5695 2.4644 2.4644 1.5307 1.4094 1.4094 0.9937 0.9937
0.8858 0.8858 0.6905 0.6905 0.6176 0.6176 0.5393 0.5061 0.5061 0.3614
0.3614 0.3636 0.3267 0.1283 0.3015 0.2824 0.2482 0.2407 0.2407 0.2235
0.1883 0.1834 0.1706 0.1790 0.1768 0.1594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.71148251
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400766.38682171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82967643
PAW double counting = 61650.01044725 -60028.33528820
entropy T*S EENTRO = 0.00261741
eigenvalues EBANDS = -2291.32770139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73474899 eV
energy without entropy = -416.73736640 energy(sigma->0) = -416.73562146
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11496
total energy-change (2. order) :-0.4657121E-01 (-0.6913454E-03)
number of electron 674.0000008 magnetization 0.7499249
augmentation part 200.1025508 magnetization 0.8423601
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.507054 electrons x Angstroem
Tr[quadrupol] -14414.972071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007522 eV
added-field ion interaction -37.718026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14697E+00 rms(broyden)= 0.14696E+00
rms(prec ) = 0.18132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3405
21.8789 2.5759 2.5759 2.6570 2.6570 1.6225 1.3538 1.3538 1.1552 1.1552
0.9096 0.9096 0.6901 0.6901 0.6541 0.6541 0.5643 0.5157 0.5157 0.3614
0.3614 0.4035 0.3618 0.1283 0.3131 0.2977 0.2752 0.2236 0.2395 0.2433
0.2433 0.1882 0.1834 0.1706 0.1789 0.1768 0.1593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.92667728
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400746.25547743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65682983
PAW double counting = 61650.25009943 -60028.58071457
entropy T*S EENTRO = 0.00253292
eigenvalues EBANDS = -2314.54210637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78132020 eV
energy without entropy = -416.78385312 energy(sigma->0) = -416.78216451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11332
total energy-change (2. order) :-0.1002407E+00 (-0.5603009E-03)
number of electron 674.0000008 magnetization 1.0260807
augmentation part 200.1190583 magnetization 1.1287011
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.487152 electrons x Angstroem
Tr[quadrupol] -14414.391234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006943 eV
added-field ion interaction -34.784069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11013E+00 rms(broyden)= 0.11013E+00
rms(prec ) = 0.12827E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3350
21.9065 2.5921 2.5921 2.6947 2.6947 1.7486 1.4779 1.4779 1.2202 1.2202
0.9477 0.9477 0.6902 0.6902 0.6621 0.6621 0.5617 0.5212 0.5212 0.4965
0.3614 0.3614 0.3605 0.1283 0.3318 0.3069 0.2933 0.2236 0.2514 0.2514
0.2389 0.2389 0.1882 0.1834 0.1706 0.1790 0.1766 0.1593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.86121414
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400727.55556511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43954567
PAW double counting = 61649.32406624 -60027.68230880
entropy T*S EENTRO = 0.00230743
eigenvalues EBANDS = -2336.03165920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88156094 eV
energy without entropy = -416.88386836 energy(sigma->0) = -416.88233008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10903
total energy-change (2. order) :-0.1304048E+00 (-0.3907408E-03)
number of electron 674.0000008 magnetization 1.2585935
augmentation part 200.1307503 magnetization 1.2638800
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.450848 electrons x Angstroem
Tr[quadrupol] -14413.704482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005947 eV
added-field ion interaction -30.846725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83009E-01 rms(broyden)= 0.83008E-01
rms(prec ) = 0.92848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3244
21.8761 2.5971 2.5971 2.7647 2.7647 1.8158 1.5445 1.5445 1.3031 1.3031
0.9760 0.9760 0.6903 0.6903 0.6637 0.6637 0.5632 0.5632 0.5188 0.5188
0.3614 0.3614 0.3706 0.3706 0.1283 0.3109 0.2965 0.2758 0.2497 0.2406
0.2406 0.2236 0.2283 0.1882 0.1834 0.1706 0.1790 0.1765 0.1593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.79955358
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400709.79526304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22754924
PAW double counting = 61650.68825961 -60029.05950274
entropy T*S EENTRO = 0.00204534
eigenvalues EBANDS = -2357.63544640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01196569 eV
energy without entropy = -417.01401103 energy(sigma->0) = -417.01264747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11144
total energy-change (2. order) :-0.1085169E+00 (-0.4239816E-03)
number of electron 674.0000008 magnetization 1.3268833
augmentation part 200.1414787 magnetization 1.2335953
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.410497 electrons x Angstroem
Tr[quadrupol] -14413.282322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004930 eV
added-field ion interaction -19.512540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68202E-01 rms(broyden)= 0.68201E-01
rms(prec ) = 0.74236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3279
21.8949 3.0532 3.0532 2.6109 2.6109 1.9634 1.6079 1.6079 1.3045 1.3045
0.9935 0.9935 0.6904 0.6904 0.7158 0.7158 0.6006 0.6006 0.5289 0.5289
0.4496 0.3614 0.3614 0.3606 0.1283 0.3302 0.3051 0.2974 0.2599 0.2468
0.2400 0.2400 0.2236 0.1593 0.1706 0.1882 0.1764 0.1790 0.1834 0.1830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.13475537
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400691.12622790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03770950
PAW double counting = 61652.13929160 -60030.52586770
entropy T*S EENTRO = 0.00140271
eigenvalues EBANDS = -2387.54238484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12048256 eV
energy without entropy = -417.12188527 energy(sigma->0) = -417.12095013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11888
total energy-change (2. order) :-0.7771835E-01 (-0.6798468E-03)
number of electron 674.0000008 magnetization 0.7353814
augmentation part 200.1580199 magnetization 0.5650471
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.341529 electrons x Angstroem
Tr[quadrupol] -14412.128450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003412 eV
added-field ion interaction -15.215202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59528E-01 rms(broyden)= 0.59526E-01
rms(prec ) = 0.64264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3425
22.1903 3.3403 3.3403 2.6382 2.6382 1.9392 1.8003 1.8003 1.3154 1.3154
0.9476 0.9476 0.8599 0.8599 0.6903 0.6903 0.6084 0.6084 0.5277 0.5277
0.5136 0.3614 0.3614 0.3764 0.3764 0.1283 0.3101 0.3101 0.2891 0.2559
0.2236 0.2473 0.2390 0.2390 0.1882 0.1834 0.1593 0.1789 0.1768 0.1706
0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.43361084
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400664.62135694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85326587
PAW double counting = 61654.43134649 -60032.85202276
entropy T*S EENTRO = 0.00181851
eigenvalues EBANDS = -2418.20570164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19820091 eV
energy without entropy = -417.20001943 energy(sigma->0) = -417.19880708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12074
total energy-change (2. order) :-0.4869446E-01 (-0.7593852E-03)
number of electron 674.0000008 magnetization 0.4062725
augmentation part 200.1804950 magnetization 0.3159444
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.280883 electrons x Angstroem
Tr[quadrupol] -14411.359820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002308 eV
added-field ion interaction -6.647074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53549E-01 rms(broyden)= 0.53547E-01
rms(prec ) = 0.58539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3617
22.3319 4.7148 2.6360 2.6360 2.7289 2.0297 2.0297 1.9522 1.3593 1.3593
0.9288 0.9288 0.9633 0.9633 0.6903 0.6903 0.6215 0.6215 0.6004 0.5200
0.5200 0.4642 0.3614 0.3614 0.3734 0.3474 0.1283 0.3197 0.2979 0.2862
0.2236 0.2493 0.2493 0.2389 0.2389 0.1882 0.1834 0.1593 0.1789 0.1768
0.1706 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.00284351
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400638.97093575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70224753
PAW double counting = 61661.24747835 -60039.78285119
entropy T*S EENTRO = 0.00107256
eigenvalues EBANDS = -2452.20758910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24689538 eV
energy without entropy = -417.24796794 energy(sigma->0) = -417.24725290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11777
total energy-change (2. order) :-0.9484520E-01 (-0.6900422E-03)
number of electron 674.0000008 magnetization 0.5695079
augmentation part 200.1884705 magnetization 0.5456932
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.254888 electrons x Angstroem
Tr[quadrupol] -14410.720575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001901 eV
added-field ion interaction -4.510935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46307E-01 rms(broyden)= 0.46306E-01
rms(prec ) = 0.49729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3777
22.2207 6.3703 2.6232 2.6232 2.3407 2.3407 1.9220 1.9220 1.4047 1.4047
1.1114 0.9357 0.9357 0.6903 0.6903 0.8209 0.8209 0.6019 0.6019 0.5236
0.5236 0.5139 0.3614 0.3614 0.4336 0.3589 0.3456 0.1283 0.3090 0.2983
0.2765 0.2236 0.2491 0.2479 0.2390 0.2390 0.1882 0.1834 0.1593 0.1789
0.1767 0.1706 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.13938959
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400623.26799556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56717438
PAW double counting = 61670.59660017 -60049.21893494
entropy T*S EENTRO = 0.00083851
eigenvalues EBANDS = -2469.91965144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34174058 eV
energy without entropy = -417.34257909 energy(sigma->0) = -417.34202008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12194
total energy-change (2. order) :-0.9095186E-01 (-0.8903529E-03)
number of electron 674.0000008 magnetization 0.4867455
augmentation part 200.1927683 magnetization 0.4220884
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.228477 electrons x Angstroem
Tr[quadrupol] -14409.167842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001527 eV
added-field ion interaction -14.950579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50809E-01 rms(broyden)= 0.50808E-01
rms(prec ) = 0.59053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4049
22.2922 7.8871 2.6232 2.6232 2.5788 2.5788 1.8556 1.4464 1.4464 1.3827
1.3827 0.9424 0.9424 0.9638 0.9638 0.6903 0.6903 0.6118 0.6118 0.5768
0.5197 0.5197 0.4822 0.3614 0.3614 0.3778 0.3596 0.1283 0.3223 0.3040
0.2958 0.2710 0.2236 0.2493 0.2470 0.2389 0.2389 0.1882 0.1834 0.1593
0.1789 0.1767 0.1706 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.70011928
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400605.31075295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45242640
PAW double counting = 61681.28288663 -60059.96035583
entropy T*S EENTRO = 0.00053018
eigenvalues EBANDS = -2477.35838486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43269244 eV
energy without entropy = -417.43322262 energy(sigma->0) = -417.43286916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11458
total energy-change (2. order) :-0.6345929E-01 (-0.4415338E-03)
number of electron 674.0000008 magnetization -0.0326205
augmentation part 200.1924895 magnetization -0.0999877
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.199222 electrons x Angstroem
Tr[quadrupol] -14408.975684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001161 eV
added-field ion interaction -8.280980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41048E-01 rms(broyden)= 0.41047E-01
rms(prec ) = 0.43053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3947
22.8662 5.7557 2.6131 2.6131 2.5685 2.3845 1.6443 1.6443 1.1224 1.1224
0.8485 0.8485 0.8400 0.5314 0.5314 0.6152 0.6152 0.6159 0.4884 0.4884
0.3902 0.3902 0.3601 0.3601 0.3141 0.3141 0.2926 0.2709 0.2503 0.2483
0.2381 0.2271 0.1525 0.1635 0.1635 0.1866 0.1866 0.1686 0.1770 0.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.37008467
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400596.48870297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38750623
PAW double counting = 61682.86951853 -60061.53636908
entropy T*S EENTRO = 0.00072741
eigenvalues EBANDS = -2492.85975522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49615173 eV
energy without entropy = -417.49687914 energy(sigma->0) = -417.49639420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12276
total energy-change (2. order) :-0.2240977E-01 (-0.5705584E-03)
number of electron 674.0000008 magnetization 0.0766832
augmentation part 200.1800650 magnetization 0.1263669
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.259872 electrons x Angstroem
Tr[quadrupol] -14409.170448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001976 eV
added-field ion interaction -20.106323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26893E-01 rms(broyden)= 0.26891E-01
rms(prec ) = 0.28657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4031
22.6540 6.7965 2.6153 2.6153 2.9406 1.9423 1.7849 1.7849 1.1839 1.1839
0.8428 0.8428 0.9677 0.6472 0.6472 0.5304 0.5304 0.6152 0.5152 0.5152
0.3837 0.3837 0.3911 0.3524 0.3524 0.3067 0.3067 0.2935 0.2692 0.2488
0.2488 0.2380 0.2271 0.1508 0.1617 0.1617 0.1688 0.1870 0.1860 0.1771
0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.54392673
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400612.98929352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44531623
PAW double counting = 61670.10933893 -60048.67511740
entropy T*S EENTRO = 0.00120585
eigenvalues EBANDS = -2464.71477703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51856150 eV
energy without entropy = -417.51976735 energy(sigma->0) = -417.51896345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11309
total energy-change (2. order) :-0.4141677E-01 (-0.2551782E-03)
number of electron 674.0000008 magnetization 0.1045864
augmentation part 200.1760699 magnetization 0.1172436
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.248913 electrons x Angstroem
Tr[quadrupol] -14408.636186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001813 eV
added-field ion interaction -22.229079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20438E-01 rms(broyden)= 0.20437E-01
rms(prec ) = 0.22158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4284
22.5365 8.4017 2.9886 2.6139 2.6139 1.9365 1.9365 1.4613 1.4613 1.1650
1.1650 0.8418 0.8418 0.7076 0.7076 0.5299 0.5299 0.6099 0.5671 0.5671
0.4751 0.3879 0.3879 0.3690 0.3554 0.3342 0.3047 0.3047 0.2866 0.2685
0.2508 0.2478 0.2380 0.2273 0.1503 0.1634 0.1634 0.1865 0.1865 0.1687
0.1770 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.42133381
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400607.25426036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42230422
PAW double counting = 61671.06307675 -60049.59741355
entropy T*S EENTRO = 0.00118340
eigenvalues EBANDS = -2468.37704124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55997826 eV
energy without entropy = -417.56116166 energy(sigma->0) = -417.56037273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11327
total energy-change (2. order) :-0.5224620E-01 (-0.1586348E-03)
number of electron 674.0000008 magnetization 0.0287980
augmentation part 200.1725031 magnetization 0.0199419
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.233728 electrons x Angstroem
Tr[quadrupol] -14408.783269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001598 eV
added-field ion interaction -13.202080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18842E-01 rms(broyden)= 0.18842E-01
rms(prec ) = 0.21629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4458
22.6421 9.5518 2.5944 2.5944 2.9802 2.0732 2.0732 1.5964 1.5964 1.1535
1.1535 0.8465 0.8465 0.7204 0.7204 0.5332 0.5332 0.5995 0.5995 0.6149
0.5005 0.3711 0.3711 0.3994 0.3551 0.3551 0.3112 0.3112 0.1500 0.1702
0.1702 0.1675 0.1866 0.1866 0.1730 0.1770 0.2909 0.2276 0.2380 0.2479
0.2513 0.2713 0.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.44854755
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400602.67162104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37573731
PAW double counting = 61672.33928029 -60050.86172966
entropy T*S EENTRO = 0.00121739
eigenvalues EBANDS = -2482.00449500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61222446 eV
energy without entropy = -417.61344185 energy(sigma->0) = -417.61263025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10822
total energy-change (2. order) :-0.4764886E-01 (-0.6455730E-04)
number of electron 674.0000008 magnetization -0.0098682
augmentation part 200.1744617 magnetization -0.0114395
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.238796 electrons x Angstroem
Tr[quadrupol] -14408.386813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001668 eV
added-field ion interaction -18.475655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14634E-01 rms(broyden)= 0.14634E-01
rms(prec ) = 0.16671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4472
22.6993 10.2651 2.5879 2.5879 2.9375 2.0695 2.0695 1.6137 1.6137 1.2055
1.2055 0.8449 0.8449 0.7679 0.7679 0.6691 0.6691 0.6159 0.5317 0.5317
0.4563 0.4563 0.3889 0.3889 0.3983 0.3518 0.3518 0.1448 0.3093 0.3093
0.1653 0.1697 0.1748 0.1801 0.1801 0.1869 0.1869 0.2925 0.2714 0.2276
0.2381 0.2520 0.2520 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.17490205
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400599.98734315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32503288
PAW double counting = 61672.70246535 -60051.23710579
entropy T*S EENTRO = 0.00109717
eigenvalues EBANDS = -2479.39976053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65987331 eV
energy without entropy = -417.66097049 energy(sigma->0) = -417.66023904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10043
total energy-change (2. order) :-0.2785713E-01 (-0.2175489E-04)
number of electron 674.0000008 magnetization -0.0483271
augmentation part 200.1772349 magnetization -0.0438313
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.242663 electrons x Angstroem
Tr[quadrupol] -14408.218400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001723 eV
added-field ion interaction -20.946914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14296E-01 rms(broyden)= 0.14296E-01
rms(prec ) = 0.17466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3449
18.8916 7.8552 2.4106 2.4106 2.5049 2.5049 1.9322 1.3087 1.3087 0.7819
0.7819 0.8978 0.8978 0.7966 0.7966 0.5138 0.5138 0.5252 0.5252 0.5410
0.4945 0.0751 0.3828 0.3643 0.3481 0.1524 0.3180 0.3034 0.2895 0.1682
0.2078 0.1970 0.1828 0.1791 0.1780 0.2699 0.2516 0.2475 0.2475 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.70358878
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400598.66504760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29376225
PAW double counting = 61672.30118850 -60050.84203627
entropy T*S EENTRO = 0.00103199
eigenvalues EBANDS = -2478.24105679
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68773044 eV
energy without entropy = -417.68876243 energy(sigma->0) = -417.68807444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10115
total energy-change (2. order) :-0.2163584E-01 (-0.1908442E-04)
number of electron 674.0000008 magnetization 0.0077061
augmentation part 200.1796426 magnetization 0.0207199
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.245668 electrons x Angstroem
Tr[quadrupol] -14408.133378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001766 eV
added-field ion interaction -22.672309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12261E-01 rms(broyden)= 0.12261E-01
rms(prec ) = 0.15076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3833
18.8360 9.5175 2.3804 2.3804 2.5195 2.5195 2.0765 1.5562 1.2947 1.2947
0.7955 0.7955 0.8126 0.8126 0.7899 0.6424 0.5241 0.5241 0.5448 0.5448
0.5411 0.4879 0.0796 0.1375 0.3811 0.3620 0.1693 0.1672 0.1796 0.1821
0.1917 0.2078 0.3197 0.3038 0.3038 0.2893 0.2692 0.2373 0.2506 0.2475
0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.97815084
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400598.37517225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27627189
PAW double counting = 61671.54591544 -60050.08266456
entropy T*S EENTRO = 0.00108780
eigenvalues EBANDS = -2476.81379414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70936628 eV
energy without entropy = -417.71045408 energy(sigma->0) = -417.70972888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10852
total energy-change (2. order) :-0.2231295E-01 (-0.2606086E-04)
number of electron 674.0000008 magnetization 0.0365307
augmentation part 200.1807089 magnetization 0.0354617
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.243128 electrons x Angstroem
Tr[quadrupol] -14408.060713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001729 eV
added-field ion interaction -22.437906 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96377E-02 rms(broyden)= 0.96374E-02
rms(prec ) = 0.11666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3959
18.9656 10.6361 2.3402 2.3402 2.5804 2.5804 2.1909 1.6400 1.3015 1.3015
0.7961 0.7961 0.8332 0.8332 0.7037 0.7037 0.5210 0.5210 0.5559 0.5559
0.5496 0.0768 0.5027 0.1263 0.3826 0.3826 0.3641 0.1665 0.1687 0.1795
0.1822 0.1915 0.2074 0.3177 0.3051 0.2886 0.2922 0.2691 0.2373 0.2505
0.2476 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.21259044
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400596.83659641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25745075
PAW double counting = 61672.40879612 -60050.94530176
entropy T*S EENTRO = 0.00108487
eigenvalues EBANDS = -2478.59054195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73167923 eV
energy without entropy = -417.73276411 energy(sigma->0) = -417.73204086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8682
total energy-change (2. order) :-0.3837534E-02 (-0.5817736E-05)
number of electron 674.0000008 magnetization 0.0418816
augmentation part 200.1813877 magnetization 0.0333765
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.241941 electrons x Angstroem
Tr[quadrupol] -14408.045620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001712 eV
added-field ion interaction -22.328355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84530E-02 rms(broyden)= 0.84528E-02
rms(prec ) = 0.98994E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3985
19.0306 11.3278 2.2960 2.2960 2.6075 2.6075 2.2408 1.6799 1.3116 1.3116
0.9024 0.9024 0.7894 0.7894 0.6834 0.6834 0.6476 0.5502 0.5502 0.5660
0.5660 0.5339 0.0746 0.4552 0.1266 0.3816 0.3640 0.1687 0.1666 0.1795
0.1821 0.1912 0.2078 0.3256 0.3060 0.3169 0.2899 0.2802 0.2685 0.2372
0.2506 0.2476 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.32215788
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400596.41672591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25616357
PAW double counting = 61672.51140039 -60051.04656917
entropy T*S EENTRO = 0.00108588
eigenvalues EBANDS = -2479.12386812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73551677 eV
energy without entropy = -417.73660265 energy(sigma->0) = -417.73587873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7301
total energy-change (2. order) :-0.1082443E-02 (-0.2400741E-05)
number of electron 674.0000008 magnetization 0.0496553
augmentation part 200.1821081 magnetization 0.0392957
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.241343 electrons x Angstroem
Tr[quadrupol] -14408.046576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001704 eV
added-field ion interaction -22.273153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79292E-02 rms(broyden)= 0.79291E-02
rms(prec ) = 0.91460E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3987
18.9714 11.8009 2.2821 2.2821 2.6432 2.6432 2.2578 1.7704 1.3275 1.3275
1.0279 1.0279 0.8116 0.8116 0.7295 0.7295 0.6495 0.5477 0.5477 0.5748
0.5748 0.5327 0.0844 0.4415 0.4415 0.1275 0.3820 0.3623 0.1687 0.1668
0.1795 0.1828 0.1924 0.2079 0.3195 0.3059 0.3082 0.2891 0.2697 0.2622
0.2373 0.2507 0.2477 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.37736829
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400596.25896794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25670039
PAW double counting = 61672.27424617 -60050.80804059
entropy T*S EENTRO = 0.00110537
eigenvalues EBANDS = -2479.33984961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73659921 eV
energy without entropy = -417.73770458 energy(sigma->0) = -417.73696767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7352
total energy-change (2. order) :-0.1024313E-02 (-0.2971647E-05)
number of electron 674.0000008 magnetization 0.0544539
augmentation part 200.1829494 magnetization 0.0420847
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.240274 electrons x Angstroem
Tr[quadrupol] -14408.004460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001689 eV
added-field ion interaction -22.891352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73389E-02 rms(broyden)= 0.73387E-02
rms(prec ) = 0.84166E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2704
12.0936 12.0936 2.7409 1.8688 1.8688 2.2825 1.9536 1.6288 1.6288 0.9879
0.9879 0.7145 0.7145 0.7061 0.7061 0.6304 0.6304 0.0762 0.5296 0.5296
0.4542 0.4542 0.1295 0.3809 0.3580 0.3580 0.1680 0.1680 0.1818 0.1796
0.1947 0.3179 0.3020 0.2928 0.2701 0.2355 0.2486 0.2525 0.2525 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.75918402
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400595.89514552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25758835
PAW double counting = 61672.24394460 -60050.77710839
entropy T*S EENTRO = 0.00111561
eigenvalues EBANDS = -2479.08804090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73762352 eV
energy without entropy = -417.73873914 energy(sigma->0) = -417.73799540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7020
total energy-change (2. order) :-0.5886700E-03 (-0.2410227E-05)
number of electron 674.0000008 magnetization 0.0474335
augmentation part 200.1833519 magnetization 0.0332766
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.238858 electrons x Angstroem
Tr[quadrupol] -14407.999251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001669 eV
added-field ion interaction -22.756467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65442E-02 rms(broyden)= 0.65441E-02
rms(prec ) = 0.75325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
12.2335 12.2335 2.7875 1.9083 1.9083 2.2848 1.9877 1.6370 1.6370 1.0610
0.8087 0.8087 0.6980 0.6980 0.7492 0.7492 0.6730 0.5315 0.5315 0.0785
0.4540 0.4540 0.4336 0.1324 0.3802 0.3571 0.1682 0.1686 0.1818 0.1795
0.1945 0.3194 0.3047 0.3047 0.2953 0.2689 0.2355 0.2427 0.2488 0.2521
0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.89408967
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400595.53340845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25927419
PAW double counting = 61672.30077431 -60050.83278248
entropy T*S EENTRO = 0.00111359
eigenvalues EBANDS = -2479.58811173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73821219 eV
energy without entropy = -417.73932578 energy(sigma->0) = -417.73858339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6673
total energy-change (2. order) :-0.3820940E-03 (-0.1052373E-05)
number of electron 674.0000008 magnetization 0.0227621
augmentation part 200.1838304 magnetization 0.0097562
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.237874 electrons x Angstroem
Tr[quadrupol] -14407.986584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001655 eV
added-field ion interaction -22.662698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59575E-02 rms(broyden)= 0.59574E-02
rms(prec ) = 0.68893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3159
13.9916 12.5850 2.8788 2.1059 2.1059 2.1948 2.1948 1.3698 1.3698 1.2097
1.2097 1.1034 0.6752 0.6752 0.7113 0.7113 0.6135 0.5917 0.5917 0.5428
0.4510 0.4510 0.0843 0.3794 0.3794 0.1479 0.3430 0.1682 0.1773 0.1817
0.1790 0.1944 0.3182 0.3038 0.3038 0.2808 0.2701 0.2349 0.2527 0.2413
0.2486 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.98787186
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400595.09350540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25924927
PAW double counting = 61672.38486711 -60050.91726096
entropy T*S EENTRO = 0.00111003
eigenvalues EBANDS = -2480.12176490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73859429 eV
energy without entropy = -417.73970431 energy(sigma->0) = -417.73896430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7382
total energy-change (2. order) :-0.5369100E-03 (-0.2983471E-05)
number of electron 674.0000008 magnetization 0.0110811
augmentation part 200.1850412 magnetization 0.0030414
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.235809 electrons x Angstroem
Tr[quadrupol] -14408.287043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001627 eV
added-field ion interaction -16.133911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48352E-02 rms(broyden)= 0.48349E-02
rms(prec ) = 0.57286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3366
15.4867 12.3065 2.9317 2.2928 2.2928 2.2067 2.2067 1.2623 1.2623 1.3085
1.3085 1.1104 0.6835 0.6835 0.6953 0.6953 0.6553 0.6553 0.5760 0.5760
0.5009 0.0824 0.4227 0.4227 0.3825 0.3699 0.3448 0.1558 0.1681 0.1796
0.1824 0.1943 0.1943 0.3182 0.3035 0.2924 0.2751 0.2653 0.2341 0.2413
0.2512 0.2489 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.51668725
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400594.16803345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25924640
PAW double counting = 61672.43651670 -60050.96974336
entropy T*S EENTRO = 0.00111040
eigenvalues EBANDS = -2487.57575385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73913120 eV
energy without entropy = -417.74024160 energy(sigma->0) = -417.73950133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6747
total energy-change (2. order) :-0.1862122E-03 (-0.1182889E-05)
number of electron 674.0000008 magnetization 0.0093120
augmentation part 200.1856071 magnetization 0.0038881
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.235119 electrons x Angstroem
Tr[quadrupol] -14408.418593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001617 eV
added-field ion interaction -13.280647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42806E-02 rms(broyden)= 0.42804E-02
rms(prec ) = 0.52034E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3440
15.6620 12.3011 2.9362 2.5468 2.5468 2.2143 2.2143 1.3608 1.3608 1.2704
1.2704 1.2645 0.7747 0.7747 0.7784 0.6616 0.6616 0.6558 0.5916 0.5916
0.5450 0.0815 0.4257 0.4257 0.4028 0.3823 0.1556 0.1682 0.1795 0.1824
0.1928 0.1928 0.3467 0.3372 0.3183 0.3005 0.3005 0.2693 0.2693 0.2342
0.2507 0.2496 0.2460 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.36996099
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400593.71298019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25987284
PAW double counting = 61672.54950574 -60051.08356718
entropy T*S EENTRO = 0.00111034
eigenvalues EBANDS = -2490.88405866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73931741 eV
energy without entropy = -417.74042775 energy(sigma->0) = -417.73968752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6070
total energy-change (2. order) :-0.8238132E-04 (-0.9713173E-06)
number of electron 674.0000008 magnetization -0.0160564
augmentation part 200.1859442 magnetization -0.0206937
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.233693 electrons x Angstroem
Tr[quadrupol] -14408.476098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001598 eV
added-field ion interaction -11.805620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36692E-02 rms(broyden)= 0.36690E-02
rms(prec ) = 0.43823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3362
12.2000 12.2000 3.3250 3.3250 2.4260 2.0435 2.0350 1.3919 1.3919 0.8265
0.8265 0.8859 0.8859 0.8177 0.5440 0.5440 0.6639 0.6639 0.5772 0.5096
0.5096 0.0688 0.4173 0.1450 0.3847 0.3702 0.1681 0.1738 0.1795 0.1986
0.3316 0.3135 0.3006 0.2944 0.2709 0.2671 0.2335 0.2411 0.2486 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.84500798
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400593.26601660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26117379
PAW double counting = 61672.78362271 -60051.31836960
entropy T*S EENTRO = 0.00111061
eigenvalues EBANDS = -2492.80676739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73939979 eV
energy without entropy = -417.74051040 energy(sigma->0) = -417.73977000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7571
total energy-change (2. order) : 0.4588525E-03 (-0.4182256E-05)
number of electron 674.0000008 magnetization 0.0017514
augmentation part 200.1872778 magnetization 0.0034144
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.229877 electrons x Angstroem
Tr[quadrupol] -14408.435928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001546 eV
added-field ion interaction -11.612844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27189E-02 rms(broyden)= 0.27183E-02
rms(prec ) = 0.31885E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3505
12.6912 12.6912 3.8171 3.4175 2.2512 2.2512 1.8557 1.4375 1.4375 0.7991
0.7991 0.9255 0.9255 0.7879 0.5509 0.5509 0.6685 0.6685 0.5775 0.5286
0.5286 0.0682 0.1471 0.3984 0.3869 0.3869 0.3735 0.1681 0.1759 0.1797
0.1984 0.3235 0.3039 0.2949 0.2949 0.2705 0.2672 0.2335 0.2413 0.2486
0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.03783549
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400592.02543367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26294559
PAW double counting = 61672.96786674 -60051.50478280
entropy T*S EENTRO = 0.00112827
eigenvalues EBANDS = -2494.23933927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73894094 eV
energy without entropy = -417.74006921 energy(sigma->0) = -417.73931703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6614
total energy-change (2. order) :-0.1314463E-03 (-0.8925375E-06)
number of electron 674.0000008 magnetization 0.0138215
augmentation part 200.1873355 magnetization 0.0121333
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.227972 electrons x Angstroem
Tr[quadrupol] -14408.382506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001520 eV
added-field ion interaction -12.196795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23881E-02 rms(broyden)= 0.23878E-02
rms(prec ) = 0.28343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3705
12.9784 12.9784 4.9198 3.1911 2.2738 2.2197 1.8209 1.4880 1.4880 1.1480
0.8084 0.8084 0.9107 0.7815 0.5561 0.5561 0.6676 0.6676 0.6098 0.6098
0.5696 0.0675 0.4370 0.4370 0.3847 0.3716 0.1546 0.1676 0.1848 0.1848
0.1797 0.1965 0.3268 0.3071 0.2991 0.2978 0.2705 0.2673 0.2362 0.2487
0.2464 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.45390995
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400591.60770865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26406024
PAW double counting = 61673.24469799 -60051.78185051
entropy T*S EENTRO = 0.00111372
eigenvalues EBANDS = -2494.07413384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73907239 eV
energy without entropy = -417.74018611 energy(sigma->0) = -417.73944363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6673
total energy-change (2. order) :-0.1695797E-03 (-0.1093460E-05)
number of electron 674.0000008 magnetization 0.0174484
augmentation part 200.1876917 magnetization 0.0134036
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.225507 electrons x Angstroem
Tr[quadrupol] -14408.290850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001488 eV
added-field ion interaction -13.410541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20139E-02 rms(broyden)= 0.20136E-02
rms(prec ) = 0.23438E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3719
12.9075 12.9075 5.6872 3.2837 2.2412 2.2412 1.7258 1.5277 1.5277 1.1661
1.1661 0.8156 0.8156 0.7980 0.5401 0.5401 0.7288 0.6531 0.6531 0.6177
0.5619 0.0614 0.4582 0.4582 0.3857 0.3733 0.1561 0.1676 0.1742 0.1795
0.1890 0.2105 0.3323 0.3177 0.3177 0.2991 0.2934 0.2702 0.2671 0.2349
0.2494 0.2456 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.24019649
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400591.01931199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26487944
PAW double counting = 61673.42756610 -60051.96521098
entropy T*S EENTRO = 0.00112219
eigenvalues EBANDS = -2493.44932192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73924197 eV
energy without entropy = -417.74036415 energy(sigma->0) = -417.73961603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6009
total energy-change (2. order) :-0.1044525E-03 (-0.9414316E-06)
number of electron 674.0000008 magnetization 0.0092562
augmentation part 200.1881653 magnetization 0.0046779
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.223044 electrons x Angstroem
Tr[quadrupol] -14408.232661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001455 eV
added-field ion interaction -13.929538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15812E-02 rms(broyden)= 0.15807E-02
rms(prec ) = 0.17801E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3877
13.2890 13.2890 6.3601 3.1487 2.2811 2.1912 1.6639 1.5971 1.5971 1.3503
1.2197 0.7718 0.7718 0.8211 0.7427 0.5311 0.5311 0.6663 0.6663 0.5937
0.5460 0.5460 0.0573 0.4657 0.4657 0.3921 0.3707 0.1563 0.1675 0.1724
0.1792 0.1839 0.2065 0.3321 0.3263 0.2993 0.2986 0.2986 0.2709 0.2671
0.2350 0.2493 0.2460 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.72123185
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400590.32233270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26531562
PAW double counting = 61673.51643234 -60052.05435261
entropy T*S EENTRO = 0.00111441
eigenvalues EBANDS = -2493.62759404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73934642 eV
energy without entropy = -417.74046083 energy(sigma->0) = -417.73971789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5715
total energy-change (2. order) : 0.8446113E-05 (-0.4571693E-06)
number of electron 674.0000008 magnetization 0.0092562
augmentation part 200.1881653 magnetization 0.0046779
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.221701 electrons x Angstroem
Tr[quadrupol] -14408.153530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001438 eV
added-field ion interaction -15.168648 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.48213937
Ewald energy TEWEN = 350648.81020539
-Hartree energ DENC = -400589.91320462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26531879
PAW double counting = 61673.47446086 -60052.01274488
entropy T*S EENTRO = 0.00111558
eigenvalues EBANDS = -2492.79726177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73933797 eV
energy without entropy = -417.74045355 energy(sigma->0) = -417.73970983
--------------------------------------------------------------------------------------------------------
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 -73.7765 2 -73.7728 3 -73.7829 4 -73.7664 5 -73.7782
6 -73.7542 7 -73.7731 8 -73.7735 9 -73.7595 10 -73.7705
11 -73.7704 12 -73.7748 13 -73.7589 14 -73.7668 15 -73.7713
16 -73.7578 17 -74.2909 18 -74.2860 19 -74.2955 20 -74.2834
21 -74.2860 22 -74.2874 23 -74.2839 24 -74.2677 25 -74.2922
26 -74.2977 27 -74.2808 28 -74.2717 29 -74.3025 30 -74.2950
31 -74.2635 32 -74.2995 33 -74.2971 34 -74.2673 35 -74.3107
36 -74.2869 37 -74.2747 38 -74.2860 39 -74.2838 40 -74.2816
41 -74.2847 42 -74.2998 43 -74.2935 44 -74.2808 45 -74.2785
46 -74.2875 47 -74.2884 48 -74.2767 49 -73.9128 50 -73.7427
51 -73.9632 52 -73.7547 53 -73.7721 54 -73.7885 55 -73.7755
56 -73.7968 57 -73.7549 58 -73.7700 59 -73.7827 60 -73.7795
61 -73.8050 62 -73.7591 63 -73.8046 64 -73.7981 65 -41.0401
66 -40.7430 67 -39.8370 68 -40.3449 69 -77.6110 70 -76.8025
71 -76.6917 72 -76.7050 73 -94.9549
E-fermi : -0.1217 XC(G=0): -5.1487 alpha+bet : -5.4063
Fermi energy: -0.1217143116
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4233 1.00000
2 -22.0863 1.00000
3 -21.2265 1.00000
4 -21.0520 1.00000
5 -10.6641 1.00000
6 -9.8305 1.00000
7 -9.7163 1.00000
8 -9.1648 1.00000
9 -8.3620 1.00000
10 -7.8868 1.00000
11 -7.8803 1.00000
12 -7.8770 1.00000
13 -7.8748 1.00000
14 -7.8719 1.00000
15 -7.8680 1.00000
16 -7.3232 1.00000
17 -7.2329 1.00000
18 -7.1937 1.00000
19 -6.9526 1.00000
20 -6.9486 1.00000
21 -6.9436 1.00000
22 -6.8223 1.00000
23 -6.8096 1.00000
24 -6.8027 1.00000
25 -6.8020 1.00000
26 -6.8000 1.00000
27 -6.7931 1.00000
28 -6.7872 1.00000
29 -6.7850 1.00000
30 -6.7822 1.00000
31 -6.7490 1.00000
32 -6.7252 1.00000
33 -6.6092 1.00000
34 -6.3450 1.00000
35 -6.3402 1.00000
36 -6.3361 1.00000
37 -6.0575 1.00000
38 -6.0482 1.00000
39 -6.0428 1.00000
40 -6.0426 1.00000
41 -6.0391 1.00000
42 -6.0356 1.00000
43 -6.0338 1.00000
44 -6.0335 1.00000
45 -6.0314 1.00000
46 -6.0293 1.00000
47 -6.0271 1.00000
48 -6.0267 1.00000
49 -6.0245 1.00000
50 -6.0233 1.00000
51 -6.0219 1.00000
52 -5.9458 1.00000
53 -5.9402 1.00000
54 -5.9393 1.00000
55 -5.8846 1.00000
56 -5.8829 1.00000
57 -5.8736 1.00000
58 -5.8668 1.00000
59 -5.8663 1.00000
60 -5.8627 1.00000
61 -5.7247 1.00000
62 -5.6962 1.00000
63 -5.6845 1.00000
64 -5.6823 1.00000
65 -5.6770 1.00000
66 -5.6767 1.00000
67 -5.5709 1.00000
68 -5.5557 1.00000
69 -5.5513 1.00000
70 -5.5502 1.00000
71 -5.5465 1.00000
72 -5.5458 1.00000
73 -5.4521 1.00000
74 -5.2122 1.00000
75 -5.2057 1.00000
76 -5.2039 1.00000
77 -5.2008 1.00000
78 -5.1990 1.00000
79 -5.1972 1.00000
80 -5.1241 1.00000
81 -5.1119 1.00000
82 -5.1093 1.00000
83 -5.0785 1.00000
84 -5.0428 1.00000
85 -5.0420 1.00000
86 -5.0401 1.00000
87 -5.0364 1.00000
88 -5.0076 1.00000
89 -5.0069 1.00000
90 -5.0042 1.00000
91 -5.0001 1.00000
92 -4.9972 1.00000
93 -4.9945 1.00000
94 -4.9905 1.00000
95 -4.7679 1.00000
96 -4.6217 1.00000
97 -4.5963 1.00000
98 -4.5938 1.00000
99 -4.5894 1.00000
100 -4.5831 1.00000
101 -4.5709 1.00000
102 -4.5487 1.00000
103 -4.5438 1.00000
104 -4.5423 1.00000
105 -4.5369 1.00000
106 -4.5343 1.00000
107 -4.5286 1.00000
108 -4.5263 1.00000
109 -4.5253 1.00000
110 -4.5235 1.00000
111 -4.5173 1.00000
112 -4.5109 1.00000
113 -4.4724 1.00000
114 -4.4045 1.00000
115 -4.4000 1.00000
116 -4.3973 1.00000
117 -4.3910 1.00000
118 -4.3897 1.00000
119 -4.3435 1.00000
120 -4.2435 1.00000
121 -4.1210 1.00000
122 -4.1173 1.00000
123 -4.1129 1.00000
124 -4.1055 1.00000
125 -4.1020 1.00000
126 -4.0982 1.00000
127 -4.0961 1.00000
128 -4.0922 1.00000
129 -4.0415 1.00000
130 -4.0271 1.00000
131 -4.0227 1.00000
132 -4.0102 1.00000
133 -3.9865 1.00000
134 -3.9784 1.00000
135 -3.9564 1.00000
136 -3.9498 1.00000
137 -3.9455 1.00000
138 -3.9413 1.00000
139 -3.9395 1.00000
140 -3.8743 1.00000
141 -3.8205 1.00000
142 -3.8125 1.00000
143 -3.8030 1.00000
144 -3.8019 1.00000
145 -3.7988 1.00000
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148 -3.7803 1.00000
149 -3.7675 1.00000
150 -3.6703 1.00000
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155 -3.5659 1.00000
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159 -3.4692 1.00000
160 -3.4649 1.00000
161 -3.4126 1.00000
162 -3.3354 1.00000
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165 -3.3181 1.00000
166 -3.3164 1.00000
167 -3.3060 1.00000
168 -3.2458 1.00000
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170 -3.2227 1.00000
171 -3.2200 1.00000
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174 -3.2012 1.00000
175 -3.1973 1.00000
176 -3.1591 1.00000
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180 -3.1252 1.00000
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183 -3.1195 1.00000
184 -3.1172 1.00000
185 -3.1158 1.00000
186 -3.1120 1.00000
187 -3.1119 1.00000
188 -3.1076 1.00000
189 -3.1036 1.00000
190 -3.1003 1.00000
191 -3.0973 1.00000
192 -3.0941 1.00000
193 -3.0871 1.00000
194 -3.0865 1.00000
195 -3.0717 1.00000
196 -2.9919 1.00000
197 -2.9886 1.00000
198 -2.9845 1.00000
199 -2.9775 1.00000
200 -2.9765 1.00000
201 -2.9723 1.00000
202 -2.9423 1.00000
203 -2.9323 1.00000
204 -2.9238 1.00000
205 -2.9085 1.00000
206 -2.9015 1.00000
207 -2.8924 1.00000
208 -2.8548 1.00000
209 -2.8268 1.00000
210 -2.8249 1.00000
211 -2.8155 1.00000
212 -2.8032 1.00000
213 -2.7988 1.00000
214 -2.7919 1.00000
215 -2.7855 1.00000
216 -2.7785 1.00000
217 -2.6694 1.00000
218 -2.6090 1.00000
219 -2.4160 1.00000
220 -2.4125 1.00000
221 -2.4086 1.00000
222 -2.4065 1.00000
223 -2.4017 1.00000
224 -2.3966 1.00000
225 -2.3534 1.00000
226 -2.3495 1.00000
227 -2.3481 1.00000
228 -2.3443 1.00000
229 -2.3424 1.00000
230 -2.3368 1.00000
231 -2.2934 1.00000
232 -2.2874 1.00000
233 -2.2826 1.00000
234 -2.2303 1.00000
235 -2.2210 1.00000
236 -2.2053 1.00000
237 -2.1459 1.00000
238 -2.1440 1.00000
239 -2.1410 1.00000
240 -2.1347 1.00000
241 -2.1329 1.00000
242 -2.1194 1.00000
243 -2.0618 1.00000
244 -2.0592 1.00000
245 -2.0566 1.00000
246 -2.0530 1.00000
247 -2.0222 1.00000
248 -1.9522 1.00000
249 -1.7773 1.00000
250 -1.7693 1.00000
251 -1.7648 1.00000
252 -1.7474 1.00000
253 -1.7455 1.00000
254 -1.7405 1.00000
255 -1.7042 1.00000
256 -1.6957 1.00000
257 -1.6920 1.00000
258 -1.6770 1.00000
259 -1.6726 1.00000
260 -1.6703 1.00000
261 -1.6660 1.00000
262 -1.6608 1.00000
263 -1.6391 1.00000
264 -1.6375 1.00000
265 -1.6339 1.00000
266 -1.6301 1.00000
267 -1.6277 1.00000
268 -1.6208 1.00000
269 -1.4745 1.00000
270 -1.4690 1.00000
271 -1.4661 1.00000
272 -1.4512 1.00000
273 -1.4454 1.00000
274 -1.4419 1.00000
275 -1.4129 1.00000
276 -1.4082 1.00000
277 -1.3959 1.00000
278 -1.3903 1.00000
279 -1.3795 1.00000
280 -1.3605 1.00000
281 -1.3451 1.00000
282 -1.3384 1.00000
283 -1.3381 1.00000
284 -1.3308 1.00000
285 -1.3106 1.00000
286 -1.3039 1.00000
287 -1.2846 1.00000
288 -1.1959 1.00000
289 -1.1904 1.00000
290 -1.1792 1.00000
291 -1.1751 1.00000
292 -1.1738 1.00000
293 -1.1683 1.00000
294 -1.1593 1.00000
295 -1.0749 1.00000
296 -1.0686 1.00000
297 -1.0629 1.00000
298 -0.8923 1.00000
299 -0.8862 1.00000
300 -0.8461 1.00000
301 -0.6809 1.00000
302 -0.6725 1.00000
303 -0.6612 1.00000
304 -0.6538 1.00000
305 -0.6503 1.00000
306 -0.6482 1.00000
307 -0.5975 1.00000
308 -0.5937 1.00000
309 -0.5583 1.00000
310 -0.4686 1.00000
311 -0.4594 1.00000
312 -0.4574 1.00000
313 -0.4513 1.00000
314 -0.4265 1.00000
315 -0.3947 1.00000
316 -0.3451 1.00000
317 -0.3324 1.00000
318 -0.2903 1.00001
319 -0.2583 1.00039
320 -0.2555 1.00051
321 -0.2506 1.00081
322 -0.1498 0.90162
323 -0.1439 0.83756
324 -0.0995 0.16241
325 -0.0963 0.12587
326 -0.0870 0.04188
327 -0.0824 0.01358
328 -0.0815 0.00899
329 -0.0775 -0.00868
330 -0.0763 -0.01271
331 -0.0734 -0.02114
332 -0.0718 -0.02493
333 -0.0709 -0.02671
334 -0.0633 -0.03493
335 -0.0502 -0.03063
336 -0.0183 -0.00637
337 -0.0166 -0.00568
338 -0.0147 -0.00495
339 0.1134 -0.00000
340 0.1313 -0.00000
341 0.1360 -0.00000
342 0.1417 -0.00000
343 0.1591 -0.00000
344 0.1621 -0.00000
345 0.1622 -0.00000
346 0.1706 -0.00000
347 0.1761 -0.00000
348 0.1780 -0.00000
349 0.1793 -0.00000
350 0.1840 -0.00000
351 0.1869 -0.00000
352 0.2196 -0.00000
353 0.2892 -0.00000
354 0.4502 -0.00000
355 0.4570 -0.00000
356 0.4640 -0.00000
357 0.4908 -0.00000
358 0.4913 -0.00000
359 0.4927 -0.00000
360 0.5649 -0.00000
361 0.8216 -0.00000
362 0.8256 -0.00000
363 0.8427 -0.00000
364 0.8922 -0.00000
365 1.9431 0.00000
366 1.9454 0.00000
367 1.9481 0.00000
368 1.9495 0.00000
369 1.9503 0.00000
370 1.9513 0.00000
371 2.1955 0.00000
372 2.2129 0.00000
373 2.2359 0.00000
374 2.2477 0.00000
375 2.2613 0.00000
376 2.2746 0.00000
377 2.2779 0.00000
378 2.2852 0.00000
379 2.4150 0.00000
380 2.4664 0.00000
381 2.4730 0.00000
382 2.4786 0.00000
383 2.4832 0.00000
384 2.4966 0.00000
385 2.5249 0.00000
386 2.6117 0.00000
387 2.6191 0.00000
388 2.6390 0.00000
389 2.9530 0.00000
390 2.9561 0.00000
391 2.9681 0.00000
392 3.5484 0.00000
393 3.5728 0.00000
394 3.5828 0.00000
395 3.5930 0.00000
396 3.6317 0.00000
397 3.6752 0.00000
398 4.2308 0.00000
399 4.3876 0.00000
400 4.4299 0.00000
401 4.5402 0.00000
402 4.5614 0.00000
403 4.6488 0.00000
404 4.7824 0.00000
405 4.9437 0.00000
406 5.2792 0.00000
407 5.3349 0.00000
408 5.3622 0.00000
409 5.4195 0.00000
410 5.4382 0.00000
411 5.4550 0.00000
412 5.5068 0.00000
413 5.5323 0.00000
414 5.5694 0.00000
415 5.7502 0.00000
416 5.8700 0.00000
417 5.9290 0.00000
418 5.9389 0.00000
419 5.9646 0.00000
420 5.9786 0.00000
421 6.0529 0.00000
422 6.0965 0.00000
423 6.1300 0.00000
424 6.3233 0.00000
425 6.3444 0.00000
426 6.4378 0.00000
427 6.4476 0.00000
428 6.4721 0.00000
429 6.5406 0.00000
430 6.6078 0.00000
431 6.7293 0.00000
432 6.8393 0.00000
433 6.9061 0.00000
434 6.9512 0.00000
435 6.9741 0.00000
436 7.0194 0.00000
437 7.1196 0.00000
438 7.1333 0.00000
439 7.1799 0.00000
440 7.2376 0.00000
441 7.2618 0.00000
442 7.2938 0.00000
443 7.3402 0.00000
444 7.3787 0.00000
445 7.4232 0.00000
446 7.4687 0.00000
447 7.5110 0.00000
448 7.5452 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.4232 1.00000
2 -22.0862 1.00000
3 -21.2264 1.00000
4 -21.0520 1.00000
5 -10.6641 1.00000
6 -9.8300 1.00000
7 -9.4730 1.00000
8 -9.1646 1.00000
9 -8.7930 1.00000
10 -8.1847 1.00000
11 -8.1808 1.00000
12 -8.1220 1.00000
13 -7.4902 1.00000
14 -7.3152 1.00000
15 -7.2918 1.00000
16 -7.2769 1.00000
17 -7.1619 1.00000
18 -7.0053 1.00000
19 -6.9663 1.00000
20 -6.9579 1.00000
21 -6.9534 1.00000
22 -6.9518 1.00000
23 -6.7932 1.00000
24 -6.7765 1.00000
25 -6.7497 1.00000
26 -6.7357 1.00000
27 -6.7177 1.00000
28 -6.6309 1.00000
29 -6.6177 1.00000
30 -6.6115 1.00000
31 -6.5799 1.00000
32 -6.5509 1.00000
33 -6.5451 1.00000
34 -6.4538 1.00000
35 -6.4443 1.00000
36 -6.4166 1.00000
37 -6.3373 1.00000
38 -6.3330 1.00000
39 -6.3271 1.00000
40 -6.2292 1.00000
41 -6.2170 1.00000
42 -6.2148 1.00000
43 -6.1902 1.00000
44 -6.1874 1.00000
45 -6.0859 1.00000
46 -6.0786 1.00000
47 -6.0665 1.00000
48 -6.0320 1.00000
49 -5.9815 1.00000
50 -5.9770 1.00000
51 -5.9067 1.00000
52 -5.9045 1.00000
53 -5.8878 1.00000
54 -5.8784 1.00000
55 -5.8625 1.00000
56 -5.8596 1.00000
57 -5.8447 1.00000
58 -5.8339 1.00000
59 -5.8204 1.00000
60 -5.8180 1.00000
61 -5.8116 1.00000
62 -5.8066 1.00000
63 -5.7983 1.00000
64 -5.7957 1.00000
65 -5.7285 1.00000
66 -5.7238 1.00000
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72 -5.5094 1.00000
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75 -5.4589 1.00000
76 -5.3904 1.00000
77 -5.3875 1.00000
78 -5.3721 1.00000
79 -5.2711 1.00000
80 -5.2666 1.00000
81 -5.1616 1.00000
82 -5.1522 1.00000
83 -5.0913 1.00000
84 -5.0849 1.00000
85 -5.0539 1.00000
86 -5.0407 1.00000
87 -5.0289 1.00000
88 -4.9485 1.00000
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90 -4.9237 1.00000
91 -4.9131 1.00000
92 -4.8914 1.00000
93 -4.8686 1.00000
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95 -4.8477 1.00000
96 -4.8126 1.00000
97 -4.7685 1.00000
98 -4.7468 1.00000
99 -4.7318 1.00000
100 -4.6891 1.00000
101 -4.6763 1.00000
102 -4.6448 1.00000
103 -4.6391 1.00000
104 -4.6119 1.00000
105 -4.6041 1.00000
106 -4.5788 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.64396
E6 (eV) : -19.8978
E8 (eV) : -17.7462
% 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 386350.27762385533.62274************ -291.63144 132.48032 170.52705
Hartree396565.77423395914.44476************ -151.07137 107.56026 177.63194
E(xc) -2990.12117 -2990.77509 -3010.11331 -0.54600 0.09817 -0.12597
Local ************************800935.65365 418.74625 -234.03858 -348.55574
n-local 306.87427 306.88253 241.47982 -0.69511 -0.50620 -0.58748
augment 3335.64018 3336.45703 3452.02294 1.01669 -0.80513 -0.08155
Kinetic 9845.19683 9852.05508 10182.71819 24.10473 -5.30061 1.37040
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.61674 -39.54842 -26.59960 0.00949 -0.01110 -0.03672
-------------------------------------------------------------------------------------
Total -67.74215 -67.44009 -1.17003 -0.06676 -0.52285 0.14193
in kB -35.09430 -34.93781 -0.60614 -0.03459 -0.27087 0.07353
external pressure = -23.55 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.136E+01 -.746E+00 0.106E+04 -.139E+01 0.727E+00 -.106E+04 0.301E-01 0.181E-01 -.312E+00 0.122E-02 0.776E-03 0.171E-01
0.240E+01 -.357E+01 0.106E+04 -.242E+01 0.351E+01 -.106E+04 0.227E-01 0.539E-01 -.362E+00 -.760E-03 -.198E-02 0.159E-01
-.362E+01 0.266E+01 0.106E+04 0.359E+01 -.264E+01 -.106E+04 0.356E-01 -.323E-01 -.460E+00 -.167E-02 0.290E-02 0.157E-01
-.952E-01 0.119E+01 0.106E+04 0.775E-01 -.117E+01 -.106E+04 0.215E-01 -.157E-01 -.389E+00 -.594E-03 -.565E-03 0.155E-01
-.107E+01 0.486E+01 0.106E+04 0.986E+00 -.486E+01 -.106E+04 0.768E-01 -.756E-02 -.352E+00 0.130E-02 0.244E-02 0.166E-01
-.326E+00 -.217E+01 0.106E+04 0.350E+00 0.219E+01 -.106E+04 -.213E-01 -.141E-01 -.367E+00 -.176E-02 -.105E-02 0.145E-01
0.705E+01 0.161E+02 -.755E+03 -.719E+01 -.160E+02 0.754E+03 0.129E+00 -.715E-01 0.109E+00 0.530E-02 0.471E-02 0.557E-02
0.138E+02 -.950E+01 -.758E+03 -.138E+02 0.944E+01 0.758E+03 -.529E-02 0.655E-01 0.258E+00 0.327E-02 0.963E-03 0.421E-02
0.159E+02 0.103E+02 -.796E+03 -.156E+02 -.101E+02 0.796E+03 -.280E+00 -.144E+00 -.227E-01 0.209E-02 0.464E-02 0.223E-02
0.550E+01 -.456E+01 -.773E+03 -.552E+01 0.455E+01 0.773E+03 0.194E-01 0.180E-01 0.394E+00 0.367E-03 0.124E-02 0.150E-02
-.574E+00 0.151E+02 -.773E+03 0.612E+00 -.151E+02 0.772E+03 -.454E-01 -.131E-01 0.431E+00 0.285E-02 0.273E-02 0.410E-02
-.148E+01 -.199E+01 -.782E+03 0.149E+01 0.201E+01 0.782E+03 -.187E-01 -.107E-01 0.432E+00 0.224E-02 -.227E-02 0.180E-02
0.432E+01 0.101E+02 -.778E+03 -.434E+01 -.102E+02 0.778E+03 0.168E-01 0.366E-01 0.396E+00 0.354E-02 0.111E-02 0.237E-02
0.634E+01 -.612E+01 -.772E+03 -.630E+01 0.614E+01 0.771E+03 -.344E-01 -.191E-01 0.475E+00 0.142E-02 -.101E-02 0.345E-02
-.135E+02 -.808E+01 -.769E+03 0.135E+02 0.806E+01 0.768E+03 0.257E-01 0.186E-01 0.380E+00 -.284E-02 -.289E-02 0.174E-02
-.149E+02 0.121E+02 -.744E+03 0.149E+02 -.121E+02 0.744E+03 0.726E-02 0.722E-01 0.408E+00 -.271E-02 0.272E-02 0.497E-02
-.605E+01 -.135E+02 -.735E+03 0.608E+01 0.136E+02 0.734E+03 -.256E-01 -.300E-01 0.291E+00 -.816E-03 -.380E-02 0.530E-02
-.618E+01 0.482E+01 -.773E+03 0.621E+01 -.488E+01 0.773E+03 -.169E-01 0.584E-01 0.489E+00 -.453E-02 0.283E-02 0.150E-02
-.666E+01 -.118E+02 -.775E+03 0.665E+01 0.118E+02 0.774E+03 0.202E-01 0.984E-02 0.435E+00 -.152E-02 -.580E-02 0.197E-02
0.222E+00 -.181E+00 -.781E+03 -.249E+00 0.210E+00 0.781E+03 0.383E-01 -.172E-01 0.439E+00 -.286E-02 -.892E-03 0.170E-02
0.157E+01 -.165E+02 -.759E+03 -.162E+01 0.165E+02 0.759E+03 0.585E-01 -.435E-01 0.517E+00 -.216E-02 -.477E-02 0.394E-02
-.405E+01 0.470E+01 -.781E+03 0.406E+01 -.469E+01 0.781E+03 -.274E-02 0.550E-03 0.368E+00 -.354E-02 0.548E-03 0.342E-02
-.233E+02 0.349E+02 -.238E+04 0.235E+02 -.353E+02 0.238E+04 -.248E+00 0.362E+00 0.236E+01 -.815E-03 0.537E-03 -.232E-01
0.154E+02 0.762E+02 -.258E+04 -.154E+02 -.766E+02 0.258E+04 -.656E-01 0.337E+00 0.975E+00 0.428E-02 0.393E-02 -.171E-01
0.720E+02 0.470E+02 -.247E+04 -.725E+02 -.474E+02 0.247E+04 0.397E+00 0.362E+00 0.242E+01 0.439E-02 0.328E-02 -.185E-01
-.281E+02 0.617E+02 -.259E+04 0.281E+02 -.618E+02 0.259E+04 -.517E-01 0.106E+00 0.612E+00 -.230E-02 0.194E-02 -.199E-01
0.146E+02 -.884E+02 -.250E+04 -.144E+02 0.890E+02 0.250E+04 -.155E+00 -.563E+00 0.853E+00 -.572E-03 -.319E-02 -.199E-01
0.661E+01 -.236E+02 -.263E+04 -.664E+01 0.237E+02 0.262E+04 0.292E-01 -.174E-01 0.861E+00 -.172E-02 -.250E-02 -.171E-01
0.487E+02 -.458E+02 -.258E+04 -.489E+02 0.461E+02 0.257E+04 0.161E+00 -.234E+00 0.790E+00 0.261E-02 0.747E-03 -.166E-01
0.440E+01 0.963E+01 -.263E+04 -.441E+01 -.967E+01 0.263E+04 -.215E-02 0.440E-01 0.940E+00 0.274E-02 0.116E-03 -.161E-01
0.260E+02 0.337E+02 -.262E+04 -.261E+02 -.340E+02 0.262E+04 0.101E+00 0.260E+00 0.110E+01 0.173E-02 0.215E-02 -.138E-01
0.258E+02 0.111E+02 -.261E+04 -.261E+02 -.112E+02 0.261E+04 0.259E+00 0.372E-01 0.109E+01 0.499E-03 0.280E-02 -.161E-01
-.140E+02 0.181E+02 -.263E+04 0.139E+02 -.181E+02 0.263E+04 0.225E-01 0.105E-01 0.933E+00 -.374E-02 0.233E-03 -.164E-01
-.655E+02 0.154E+02 -.256E+04 0.657E+02 -.154E+02 0.256E+04 -.160E+00 -.238E-01 0.660E+00 -.428E-02 0.153E-03 -.215E-01
-.818E+01 -.674E+01 -.263E+04 0.817E+01 0.671E+01 0.263E+04 0.126E-01 0.467E-01 0.953E+00 0.190E-02 -.141E-02 -.153E-01
-.477E+02 -.699E+02 -.255E+04 0.479E+02 0.699E+02 0.255E+04 -.111E+00 -.144E-02 0.241E+00 -.307E-02 -.437E-02 -.211E-01
-.293E+01 -.408E+02 -.262E+04 0.298E+01 0.408E+02 0.262E+04 -.448E-01 0.549E-01 0.914E+00 -.294E-02 -.412E-02 -.161E-01
-.189E+02 -.250E+02 -.262E+04 0.188E+02 0.250E+02 0.262E+04 0.768E-01 0.273E-01 0.948E+00 0.101E-02 -.610E-03 -.174E-01
-.576E+02 0.822E+02 -.290E+03 0.625E+02 -.886E+02 0.290E+03 -.492E+01 0.652E+01 0.135E+00 0.104E-03 -.102E-02 -.630E-02
-.528E+02 -.751E+02 -.277E+03 0.568E+02 0.811E+02 0.276E+03 -.409E+01 -.632E+01 0.178E+01 0.235E-04 0.678E-03 -.588E-02
-.399E+02 0.887E+01 -.311E+03 0.473E+02 -.966E+01 0.312E+03 -.756E+01 0.680E+00 -.930E+00 -.150E-02 -.145E-04 -.477E-02
0.358E+02 -.889E+02 -.317E+03 -.378E+02 0.969E+02 0.317E+03 0.178E+01 -.800E+01 -.689E+00 -.742E-03 0.373E-04 -.359E-02
-.215E+01 0.313E+02 -.174E+04 -.360E+02 -.306E+02 0.175E+04 0.384E+02 -.716E+00 -.835E+01 -.336E-02 -.254E-03 -.420E-01
0.159E+03 0.449E+02 -.187E+04 -.186E+03 -.788E+02 0.187E+04 0.272E+02 0.337E+02 -.893E+00 -.530E-02 0.554E-04 -.219E-01
-.310E+03 0.351E+02 -.147E+04 0.358E+03 -.366E+02 0.146E+04 -.479E+02 0.169E+01 0.994E+01 0.258E-01 0.790E-04 -.196E-01
0.153E+03 -.244E+03 -.148E+04 -.180E+03 0.285E+03 0.148E+04 0.275E+02 -.412E+02 -.105E+01 -.151E-01 0.228E-01 -.128E-01
0.742E+02 0.201E+03 -.154E+04 -.782E+02 -.209E+03 0.154E+04 0.407E+01 0.729E+01 -.263E+01 -.277E-02 -.346E-02 -.121E-01
-----------------------------------------------------------------------------------------------
-.346E+02 0.574E+01 0.290E+01 0.114E-12 -.284E-13 -.236E-10 0.346E+02 -.576E+01 -.297E+01 -.295E-02 0.188E-01 0.742E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05015 6.38711 29.05081 0.000415 -0.000177 -0.011758
9.66552 8.78518 29.04806 0.000660 0.000761 -0.012938
8.28108 6.38758 29.05238 0.002045 0.000542 -0.014773
6.89396 8.78711 29.04561 0.000955 0.002378 -0.015691
12.43786 3.98459 0.00302 -0.001327 0.001740 -0.003919
11.05126 1.58604 29.04956 -0.000261 0.002116 -0.010810
9.66623 3.98503 29.04745 0.001743 0.000104 -0.012915
2.73651 1.58712 0.00291 0.002942 -0.000004 0.002589
15.20864 8.78811 29.04823 -0.002853 0.002963 -0.023892
13.82170 6.38655 0.00039 -0.001293 -0.000810 -0.012425
12.43725 8.78640 29.04768 -0.000541 -0.000487 -0.015208
5.50866 6.38719 0.00069 -0.003145 0.001518 -0.021736
8.28132 1.58437 29.04931 0.001019 -0.001979 -0.013648
6.89430 3.98528 29.05213 -0.000061 -0.002981 -0.022362
5.50728 1.58421 0.00188 -0.001491 -0.000335 -0.005346
4.12097 3.98512 0.00048 -0.001905 -0.002224 0.000802
12.43694 7.18250 2.29185 0.000090 -0.000614 0.001209
11.05316 4.78415 2.29130 0.003903 0.000966 0.006558
9.66669 7.18405 2.29726 0.003347 0.000439 0.001519
13.82722 4.78096 2.30375 0.005473 0.000179 0.019633
11.05049 9.58461 2.29169 -0.000358 -0.003045 0.004327
4.12370 2.38856 2.30759 0.002273 0.002991 0.022891
8.28278 9.58648 2.28868 0.005247 -0.000703 0.005548
12.44912 2.38907 2.30408 0.005778 0.003063 0.011315
8.28086 4.78372 2.28955 0.003004 -0.001729 -0.011383
6.89587 7.18471 2.29108 0.000058 0.006149 -0.014364
5.50673 4.78237 2.29485 -0.001220 -0.000107 0.004236
15.20844 7.18093 2.28872 0.000931 -0.000459 -0.000449
9.66847 2.38436 2.29299 0.005874 -0.001721 -0.002312
13.82325 9.58679 2.29141 0.003127 0.001579 -0.000217
6.88897 2.38540 2.29245 -0.001719 0.000092 0.003163
16.59786 9.58886 2.28778 0.000800 0.007145 -0.007554
5.50031 3.18307 4.56364 -0.001217 0.010718 0.005695
4.12541 5.58039 4.55880 0.001015 0.004072 -0.002960
2.75511 3.18852 4.59336 0.001987 0.007783 0.016296
12.43500 5.57868 4.55183 0.006152 0.005941 0.005489
6.89714 0.78178 4.54993 -0.004455 0.007402 -0.000902
11.05513 7.98097 4.54951 0.001518 0.000687 -0.001280
4.12205 0.77520 4.55365 -0.000199 0.003186 0.005226
13.82709 7.98552 4.54187 0.004953 0.000444 -0.006276
9.66665 5.57543 4.55424 0.007782 -0.002799 -0.011201
8.28516 3.17271 4.53833 -0.001887 0.003904 -0.006580
6.90175 5.58610 4.54070 -0.003848 0.005754 -0.017963
11.05835 3.17647 4.54830 0.009879 0.002306 0.003655
8.27886 7.98251 4.54931 0.003256 0.014161 -0.014682
1.35346 0.78379 4.54872 0.009136 0.010551 0.004214
5.50672 7.99123 4.53520 0.000751 0.010124 -0.017226
9.66940 0.78153 4.55270 0.005351 0.005423 -0.004566
6.90923 3.96901 6.78759 -0.016006 0.023855 -0.021121
5.51070 1.55620 6.84703 -0.002189 0.009755 0.005807
4.11285 3.99207 6.91225 -0.034397 -0.001927 0.015232
8.28677 1.56626 6.85983 -0.006185 0.012710 -0.007464
5.52257 6.40721 6.81642 0.002380 0.011030 -0.018345
15.21112 8.78046 6.85124 0.003958 0.013392 -0.009897
13.81067 6.39427 6.83372 -0.005720 0.022516 0.006574
12.43901 8.77473 6.84936 -0.001676 0.007498 0.002630
2.73444 1.56037 6.85494 -0.003585 0.010701 0.028372
12.42344 3.97559 6.85417 -0.011193 0.013011 0.022143
11.05319 1.57266 6.85249 0.004091 0.009514 0.008836
9.67714 3.97400 6.85355 -0.000730 0.004671 -0.020035
9.66723 8.77005 6.85079 0.004531 0.016014 0.009357
8.29447 6.38145 6.86332 -0.007295 0.010453 -0.030717
6.89918 8.77671 6.84815 -0.000482 0.013368 -0.007801
11.04929 6.37527 6.85309 0.011008 0.012117 0.006803
7.63443 3.51774 9.37866 0.029178 0.123450 -0.240283
7.57284 5.08726 9.16920 -0.107662 -0.320045 -0.009045
5.33583 4.38326 9.34054 -0.085077 -0.108310 -0.057048
4.16250 5.40029 9.30068 -0.170658 0.022382 -0.088284
7.02562 4.28822 9.39711 0.293908 -0.025440 0.024997
4.35020 4.44333 9.22111 -0.055688 -0.162048 0.038640
8.72201 4.28967 11.63398 -0.375743 0.218975 0.284217
6.53763 5.52708 11.96204 0.365578 -0.102770 0.136857
7.29584 4.28675 11.94484 0.095970 0.058120 0.112545
-----------------------------------------------------------------------------------
total drift: 0.000736 -0.000687 0.003835
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.3832962378 eV
energy without entropy= -455.3844118128 energy(sigma->0) = -455.38366810
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.792
2 0.375 0.214 7.202 7.791
3 0.375 0.215 7.202 7.791
4 0.375 0.213 7.203 7.792
5 0.375 0.214 7.202 7.791
6 0.376 0.213 7.204 7.793
7 0.375 0.214 7.203 7.791
8 0.375 0.214 7.202 7.791
9 0.375 0.214 7.204 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.203 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.213 7.204 7.792
14 0.375 0.214 7.203 7.792
15 0.375 0.214 7.202 7.791
16 0.376 0.213 7.202 7.791
17 0.365 0.273 7.197 7.836
18 0.365 0.273 7.198 7.836
19 0.366 0.273 7.197 7.835
20 0.365 0.273 7.198 7.835
21 0.365 0.273 7.197 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.272 7.200 7.837
25 0.366 0.274 7.197 7.837
26 0.366 0.274 7.197 7.837
27 0.365 0.273 7.198 7.837
28 0.365 0.273 7.199 7.837
29 0.366 0.274 7.195 7.835
30 0.365 0.273 7.196 7.834
31 0.365 0.273 7.200 7.838
32 0.365 0.273 7.195 7.834
33 0.366 0.275 7.195 7.835
34 0.365 0.272 7.199 7.836
35 0.366 0.274 7.191 7.830
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.199 7.837
41 0.365 0.272 7.198 7.835
42 0.367 0.275 7.196 7.838
43 0.366 0.275 7.198 7.839
44 0.366 0.273 7.199 7.837
45 0.365 0.272 7.199 7.837
46 0.365 0.273 7.197 7.836
47 0.366 0.274 7.199 7.839
48 0.365 0.273 7.199 7.838
49 0.370 0.226 7.211 7.806
50 0.374 0.212 7.210 7.797
51 0.352 0.225 7.182 7.759
52 0.376 0.215 7.206 7.797
53 0.377 0.217 7.216 7.810
54 0.376 0.216 7.201 7.793
55 0.377 0.216 7.209 7.803
56 0.376 0.216 7.200 7.793
57 0.374 0.212 7.207 7.793
58 0.375 0.214 7.206 7.794
59 0.376 0.215 7.201 7.792
60 0.376 0.217 7.205 7.799
61 0.377 0.217 7.199 7.793
62 0.378 0.217 7.209 7.804
63 0.376 0.217 7.199 7.793
64 0.377 0.217 7.200 7.793
65 1.153 0.621 0.349 2.124
66 1.133 0.611 0.338 2.081
67 1.150 0.702 0.345 2.197
68 1.171 0.626 0.350 2.148
69 0.147 0.642 0.000 0.789
70 0.147 0.638 0.000 0.786
71 0.155 0.622 0.000 0.777
72 0.155 0.622 0.000 0.778
73 0.522 0.693 0.110 1.325
--------------------------------------------------
tot 29.42 21.41 462.32 513.14
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 0.000 0.000
2 0.000 -0.000 0.000 0.000
3 0.000 -0.000 0.000 0.000
4 0.000 -0.000 0.000 0.000
5 0.000 -0.000 0.000 0.000
6 0.000 -0.000 0.000 0.000
7 0.000 -0.000 0.000 0.000
8 0.000 -0.000 0.000 0.000
9 0.000 -0.000 0.000 0.000
10 0.000 -0.000 0.000 0.000
11 0.000 -0.000 0.000 0.000
12 0.000 -0.000 0.000 0.000
13 0.000 -0.000 0.000 0.000
14 0.000 -0.000 0.000 0.000
15 0.000 -0.000 0.000 0.000
16 0.000 -0.000 0.000 0.000
17 0.000 -0.000 0.000 0.000
18 0.000 -0.000 0.000 0.000
19 -0.000 -0.000 0.000 0.000
20 0.000 -0.000 0.000 0.000
21 0.000 -0.000 0.000 0.000
22 0.000 -0.000 0.000 0.000
23 0.000 -0.000 0.000 0.000
24 -0.000 -0.000 0.000 0.000
25 0.000 -0.000 0.000 0.000
26 0.000 -0.000 0.000 0.000
27 0.000 -0.000 0.000 0.000
28 -0.000 -0.000 0.000 0.000
29 0.000 -0.000 0.000 0.000
30 0.000 -0.000 0.000 0.000
31 0.000 -0.000 0.000 0.000
32 0.000 -0.000 0.000 0.000
33 -0.000 -0.000 0.000 0.000
34 -0.000 -0.000 0.000 0.000
35 -0.000 -0.000 0.000 0.000
36 -0.000 -0.000 0.000 0.000
37 0.000 -0.000 0.000 0.000
38 -0.000 -0.000 0.000 0.000
39 0.000 -0.000 0.000 0.000
40 -0.000 -0.000 0.000 0.000
41 -0.000 -0.000 0.000 0.000
42 -0.000 -0.000 0.000 0.000
43 -0.000 -0.000 0.000 0.000
44 -0.000 -0.000 0.000 0.000
45 -0.000 -0.000 0.000 0.000
46 0.000 -0.000 0.000 0.000
47 -0.000 -0.000 0.000 0.000
48 0.000 -0.000 0.000 0.000
49 -0.000 -0.000 0.000 0.000
50 -0.000 -0.000 0.000 0.000
51 -0.000 -0.000 0.000 0.000
52 -0.000 -0.000 0.000 0.000
53 -0.000 -0.000 0.000 0.000
54 -0.000 -0.000 0.000 0.000
55 -0.000 -0.000 0.000 0.000
56 -0.000 -0.000 0.000 0.000
57 -0.000 -0.000 0.000 0.000
58 -0.000 -0.000 0.000 0.000
59 -0.000 -0.000 0.000 0.000
60 -0.000 -0.000 0.000 0.000
61 -0.000 -0.000 0.000 0.000
62 -0.000 -0.000 0.000 0.000
63 -0.000 -0.000 0.000 0.000
64 -0.000 -0.000 0.000 0.000
65 0.000 0.000 -0.000 0.000
66 0.000 0.000 0.000 0.000
67 0.000 0.000 0.000 0.000
68 0.000 0.000 0.000 0.000
69 -0.000 -0.000 0.000 -0.000
70 -0.000 0.000 0.000 0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 -0.000 -0.000 0.000 -0.000
--------------------------------------------------
tot 0.00 -0.00 0.01 0.01
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): 5001.470
User time (sec): 4767.658
System time (sec): 233.812
Elapsed time (sec): 5005.445
Maximum memory used (kb): 218340.
Average memory used (kb): N/A
Minor page faults: 174114
Major page faults: 0
Voluntary context switches: 3651