./iterations/neb0_image01_iter6_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 2024.09.17 00:26:31
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 0.665 0.665 0.001- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78
19 2.78
2 0.415 0.915 0.001- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.78 21 2.78
19 2.78
3 0.415 0.665 0.001- 2 2.77 1 2.77 7 2.77 14 2.77 12 2.77 4 2.77 25 2.78 26 2.78
19 2.78
4 0.165 0.915 0.001- 8 2.77 2 2.77 6 2.77 12 2.77 9 2.77 3 2.77 32 2.78 23 2.78
26 2.78
5 0.915 0.415 0.001- 7 2.77 8 2.77 6 2.77 16 2.77 1 2.77 10 2.77 18 2.78 24 2.78
20 2.78
6 0.915 0.165 0.001- 9 2.77 13 2.77 4 2.77 5 2.77 7 2.77 8 2.77 29 2.78 32 2.78
24 2.78
7 0.665 0.415 0.001- 14 2.77 5 2.77 6 2.77 3 2.77 13 2.77 1 2.77 18 2.78 29 2.78
25 2.78
8 0.165 0.165 0.001- 4 2.77 5 2.77 6 2.77 2 2.77 16 2.77 15 2.77 23 2.78 24 2.78
22 2.78
9 0.915 0.915 0.001- 13 2.77 6 2.77 11 2.77 10 2.77 4 2.77 12 2.77 32 2.78 30 2.78
28 2.78
10 0.915 0.665 0.001- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78
20 2.78
11 0.665 0.915 0.001- 10 2.77 15 2.77 1 2.77 13 2.77 9 2.77 2 2.77 21 2.78 30 2.78
17 2.78
12 0.165 0.665 0.001- 4 2.77 10 2.77 3 2.77 16 2.77 9 2.77 14 2.77 28 2.78 26 2.78
27 2.78
13 0.665 0.165 0.001- 9 2.77 6 2.77 11 2.77 7 2.77 15 2.77 14 2.77 29 2.78 30 2.78
31 2.78
14 0.415 0.415 0.001- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78
27 2.78
15 0.415 0.165 0.001- 11 2.77 2 2.77 13 2.77 14 2.77 16 2.77 8 2.77 31 2.78 21 2.78
22 2.78
16 0.165 0.415 0.001- 8 2.77 12 2.77 5 2.77 15 2.77 14 2.77 10 2.77 22 2.78 27 2.78
20 2.78
17 0.748 0.749 0.079- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 1 2.78 10 2.78 11 2.78
18 0.748 0.499 0.079- 36 2.76 41 2.76 44 2.77 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77
20 2.77 5 2.78 1 2.78 7 2.78
19 0.498 0.749 0.079- 45 2.76 38 2.76 41 2.77 25 2.77 18 2.77 21 2.77 17 2.77 26 2.77
23 2.77 3 2.78 1 2.78 2 2.78
20 0.998 0.499 0.079- 36 2.76 27 2.77 22 2.77 24 2.77 28 2.77 17 2.77 18 2.77 34 2.78
16 2.78 10 2.78 5 2.78 35 2.78
21 0.498 0.999 0.079- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.78 15 2.78 11 2.78
22 0.248 0.249 0.079- 39 2.77 20 2.77 24 2.77 27 2.77 31 2.77 33 2.77 23 2.77 21 2.77
35 2.78 16 2.78 8 2.78 15 2.78
23 0.248 0.999 0.079- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 32 2.77
22 2.77 2 2.78 8 2.78 4 2.78
24 0.998 0.249 0.079- 44 2.76 46 2.76 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 32 2.77
8 2.78 5 2.78 6 2.78 35 2.79
25 0.498 0.499 0.079- 42 2.76 41 2.76 43 2.77 26 2.77 19 2.77 31 2.77 18 2.77 27 2.77
29 2.77 3 2.78 14 2.78 7 2.78
26 0.248 0.749 0.079- 47 2.76 45 2.76 43 2.77 25 2.77 19 2.77 32 2.77 28 2.77 23 2.77
27 2.77 12 2.78 3 2.78 4 2.78
27 0.248 0.499 0.079- 43 2.77 20 2.77 22 2.77 28 2.77 31 2.77 25 2.77 26 2.77 34 2.77
33 2.78 16 2.78 12 2.78 14 2.78
28 0.998 0.748 0.079- 40 2.76 47 2.76 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77 30 2.77
12 2.78 10 2.78 9 2.78 34 2.78
29 0.748 0.249 0.079- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77
31 2.77 6 2.78 13 2.78 7 2.78
30 0.748 0.999 0.079- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77
28 2.77 9 2.78 13 2.78 11 2.78
31 0.498 0.249 0.079- 42 2.76 37 2.76 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.77
15 2.78 14 2.78 33 2.78 13 2.78
32 0.998 0.999 0.079- 46 2.76 47 2.77 48 2.77 29 2.77 30 2.77 26 2.77 23 2.77 28 2.77
24 2.77 9 2.78 4 2.78 6 2.78
33 0.331 0.332 0.157- 35 2.75 34 2.76 22 2.77 39 2.77 43 2.78 27 2.78 31 2.78 37 2.78
42 2.78 49 2.78 50 2.80 51 2.82
34 0.082 0.581 0.157- 35 2.76 33 2.76 43 2.77 27 2.77 47 2.77 36 2.77 40 2.78 20 2.78
28 2.78 55 2.79 53 2.79 51 2.83
35 0.082 0.332 0.157- 33 2.75 34 2.76 36 2.77 39 2.77 22 2.78 44 2.78 46 2.78 20 2.78
24 2.79 58 2.79 57 2.80 51 2.81
36 0.831 0.581 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 40 2.77
34 2.77 55 2.79 58 2.80 64 2.81
37 0.582 0.081 0.156- 30 2.76 21 2.76 31 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.582 0.831 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.77
41 2.77 61 2.80 56 2.80 64 2.81
39 0.332 0.081 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77
37 2.78 50 2.80 57 2.80 61 2.81
40 0.832 0.831 0.156- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 54 2.81 56 2.81
41 0.582 0.581 0.156- 18 2.76 25 2.76 43 2.77 42 2.77 36 2.77 19 2.77 44 2.77 45 2.77
38 2.77 64 2.80 62 2.81 60 2.81
42 0.582 0.331 0.156- 29 2.75 31 2.76 25 2.76 48 2.77 37 2.77 44 2.77 41 2.77 49 2.78
43 2.78 33 2.78 60 2.82 52 2.82
43 0.332 0.582 0.156- 25 2.77 27 2.77 45 2.77 26 2.77 41 2.77 34 2.77 47 2.77 33 2.78
42 2.78 49 2.79 53 2.80 62 2.81
44 0.832 0.331 0.156- 24 2.76 29 2.76 46 2.77 18 2.77 48 2.77 42 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.332 0.831 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.77
38 2.77 63 2.80 61 2.80 62 2.82
46 0.081 0.081 0.156- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.081 0.831 0.156- 28 2.76 26 2.76 32 2.77 40 2.77 48 2.77 46 2.77 43 2.77 45 2.77
34 2.77 53 2.80 54 2.81 63 2.81
48 0.832 0.081 0.156- 32 2.77 42 2.77 30 2.77 46 2.77 37 2.77 47 2.77 44 2.77 40 2.77
29 2.77 59 2.80 54 2.80 52 2.80
49 0.418 0.413 0.235- 66 2.70 60 2.75 52 2.76 62 2.77 42 2.78 33 2.78 43 2.79 50 2.79
51 2.80 53 2.80
50 0.417 0.162 0.235- 56 2.75 61 2.76 52 2.77 57 2.79 51 2.79 37 2.79 49 2.79 39 2.80
33 2.80
51 0.165 0.413 0.237- 57 2.78 58 2.79 50 2.79 55 2.80 49 2.80 53 2.80 35 2.81 33 2.82
34 2.83
52 0.666 0.163 0.236- 49 2.76 54 2.76 59 2.77 50 2.77 56 2.77 60 2.78 48 2.80 37 2.81
42 2.82
53 0.165 0.666 0.235- 63 2.75 54 2.76 62 2.77 34 2.79 55 2.79 43 2.80 47 2.80 49 2.80
51 2.80
54 0.915 0.914 0.236- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 47 2.81
40 2.81
55 0.913 0.665 0.235- 56 2.75 64 2.76 54 2.77 58 2.78 36 2.79 34 2.79 53 2.79 51 2.80
40 2.80
56 0.665 0.914 0.236- 55 2.75 50 2.75 54 2.77 52 2.77 61 2.77 64 2.77 38 2.80 40 2.81
37 2.81
57 0.166 0.162 0.235- 63 2.75 59 2.76 61 2.77 51 2.78 50 2.79 58 2.79 46 2.79 39 2.80
35 2.80
58 0.914 0.414 0.235- 60 2.75 64 2.76 59 2.76 55 2.78 51 2.79 57 2.79 35 2.79 44 2.79
36 2.80
59 0.915 0.164 0.236- 58 2.76 57 2.76 54 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.666 0.414 0.236- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.78 44 2.81 41 2.81
42 2.82
61 0.416 0.913 0.236- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.416 0.664 0.236- 64 2.76 61 2.76 49 2.77 53 2.77 60 2.77 63 2.77 41 2.81 43 2.81
45 2.82
63 0.166 0.914 0.236- 57 2.75 53 2.75 61 2.77 59 2.77 62 2.77 54 2.78 45 2.80 47 2.81
46 2.81
64 0.665 0.664 0.236- 55 2.76 62 2.76 61 2.76 58 2.76 60 2.77 56 2.77 41 2.80 36 2.81
38 2.81
65 0.506 0.354 0.327- 69 1.19 66 1.72 67 2.45
66 0.412 0.530 0.317- 69 0.99 65 1.72 67 2.29 49 2.70
67 0.253 0.457 0.324- 70 0.98 68 1.52 66 2.29 65 2.45
68 0.097 0.559 0.322- 70 0.98 67 1.52
69 0.410 0.462 0.338- 66 0.99 65 1.19
70 0.166 0.463 0.314- 67 0.98 68 0.98
71 0.561 0.440 0.393-
72 0.289 0.577 0.413-
73 0.429 0.451 0.400-
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)
0.664533120 0.665247290 0.000543720
0.414542900 0.915228840 0.000539070
0.414549080 0.665240040 0.000545950
0.164541500 0.915251060 0.000526410
0.914537600 0.415220530 0.000543070
0.914532170 0.165228010 0.000526520
0.664545900 0.415232410 0.000529910
0.164530400 0.165230130 0.000541600
0.914525260 0.915266410 0.000536710
0.914525830 0.665258690 0.000543660
0.664540430 0.915237780 0.000532590
0.164534960 0.665249990 0.000546230
0.664571760 0.165216930 0.000531840
0.414561600 0.415231250 0.000545690
0.414560110 0.165223560 0.000544990
0.164543480 0.415234430 0.000535350
0.747886900 0.748524680 0.078654420
0.747888860 0.498571320 0.078646210
0.497889330 0.748544690 0.078672280
0.997971980 0.498524480 0.078702440
0.497862910 0.998545100 0.078649920
0.247829760 0.248639940 0.078692270
0.247904290 0.998561020 0.078643440
0.997954160 0.248631580 0.078692030
0.497853100 0.498589420 0.078651340
0.247887710 0.748554910 0.078652670
0.247832010 0.498530600 0.078698310
0.997934390 0.748452880 0.078665520
0.747920380 0.248526870 0.078646000
0.747884540 0.998571010 0.078652010
0.497776090 0.248601850 0.078668860
0.997883230 0.998557360 0.078644510
0.330787220 0.331580350 0.156746290
0.081975240 0.580854060 0.156900700
0.082203170 0.331869400 0.157049740
0.831480550 0.581276580 0.156296320
0.581861320 0.081456260 0.156159890
0.581760990 0.831261600 0.156270880
0.331692450 0.081003320 0.156253300
0.831735110 0.831425840 0.156120430
0.581690110 0.581030610 0.156355140
0.582090030 0.330940820 0.156024300
0.331521730 0.581650980 0.156356650
0.831903400 0.331058360 0.156160680
0.331503240 0.831275560 0.156297220
0.081298170 0.081487950 0.156112690
0.081275960 0.831477700 0.156172370
0.831647610 0.081372180 0.156399940
0.417787630 0.413290330 0.234644630
0.417052820 0.161745560 0.235262290
0.165367500 0.413109080 0.237106690
0.665904390 0.163485920 0.235865130
0.165159840 0.665899460 0.235387540
0.914913280 0.914415140 0.235544960
0.913353830 0.665317950 0.235294240
0.665475940 0.913775310 0.235549380
0.165641070 0.161994610 0.235331820
0.913728100 0.413965730 0.235437700
0.915390520 0.163798220 0.235639790
0.665950780 0.413775020 0.235777000
0.415751180 0.913280100 0.235585230
0.416064890 0.664115210 0.235980120
0.165541860 0.914017190 0.235506840
0.665084460 0.663990900 0.235673990
0.506029150 0.354067300 0.326921860
0.411902360 0.530174250 0.316623700
0.252792940 0.457235620 0.323757380
0.097361190 0.558832770 0.321883410
0.409647780 0.462234900 0.338274250
0.165990070 0.462676780 0.313906410
0.561342560 0.440405390 0.393241070
0.288735620 0.577474080 0.412884230
0.428932390 0.451495930 0.399779620
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)
0.66453312 0.66524729 0.00054372
0.41454290 0.91522884 0.00053907
0.41454908 0.66524004 0.00054595
0.16454150 0.91525106 0.00052641
0.91453760 0.41522053 0.00054307
0.91453217 0.16522801 0.00052652
0.66454590 0.41523241 0.00052991
0.16453040 0.16523013 0.00054160
0.91452526 0.91526641 0.00053671
0.91452583 0.66525869 0.00054366
0.66454043 0.91523778 0.00053259
0.16453496 0.66524999 0.00054623
0.66457176 0.16521693 0.00053184
0.41456160 0.41523125 0.00054569
0.41456011 0.16522356 0.00054499
0.16454348 0.41523443 0.00053535
0.74788690 0.74852468 0.07865442
0.74788886 0.49857132 0.07864621
0.49788933 0.74854469 0.07867228
0.99797198 0.49852448 0.07870244
0.49786291 0.99854510 0.07864992
0.24782976 0.24863994 0.07869227
0.24790429 0.99856102 0.07864344
0.99795416 0.24863158 0.07869203
0.49785310 0.49858942 0.07865134
0.24788771 0.74855491 0.07865267
0.24783201 0.49853060 0.07869831
0.99793439 0.74845288 0.07866552
0.74792038 0.24852687 0.07864600
0.74788454 0.99857101 0.07865201
0.49777609 0.24860185 0.07866886
0.99788323 0.99855736 0.07864451
0.33078722 0.33158035 0.15674629
0.08197524 0.58085406 0.15690070
0.08220317 0.33186940 0.15704974
0.83148055 0.58127658 0.15629632
0.58186132 0.08145626 0.15615989
0.58176099 0.83126160 0.15627088
0.33169245 0.08100332 0.15625330
0.83173511 0.83142584 0.15612043
0.58169011 0.58103061 0.15635514
0.58209003 0.33094082 0.15602430
0.33152173 0.58165098 0.15635665
0.83190340 0.33105836 0.15616068
0.33150324 0.83127556 0.15629722
0.08129817 0.08148795 0.15611269
0.08127596 0.83147770 0.15617237
0.83164761 0.08137218 0.15639994
0.41778763 0.41329033 0.23464463
0.41705282 0.16174556 0.23526229
0.16536750 0.41310908 0.23710669
0.66590439 0.16348592 0.23586513
0.16515984 0.66589946 0.23538754
0.91491328 0.91441514 0.23554496
0.91335383 0.66531795 0.23529424
0.66547594 0.91377531 0.23554938
0.16564107 0.16199461 0.23533182
0.91372810 0.41396573 0.23543770
0.91539052 0.16379822 0.23563979
0.66595078 0.41377502 0.23577700
0.41575118 0.91328010 0.23558523
0.41606489 0.66411521 0.23598012
0.16554186 0.91401719 0.23550684
0.66508446 0.66399090 0.23567399
0.50602915 0.35406730 0.32692186
0.41190236 0.53017425 0.31662370
0.25279294 0.45723562 0.32375738
0.09736119 0.55883277 0.32188341
0.40964778 0.46223490 0.33827425
0.16599007 0.46267678 0.31390641
0.56134256 0.44040539 0.39324107
0.28873562 0.57747408 0.41288423
0.42893239 0.45149593 0.39977962
position of ions in cartesian coordinates (Angst):
11.05537690 6.38739634 0.01579638
9.66952057 8.78760339 0.01566128
8.28378875 6.38732672 0.01586116
6.89790331 8.78781673 0.01529348
12.44114071 3.98675520 0.01577749
11.05525955 1.58644282 0.01529668
9.66957368 3.98686927 0.01539516
2.74007695 1.58646317 0.01573479
15.21298308 8.78796412 0.01559272
13.82708418 6.38750579 0.01579463
12.44126765 8.78768923 0.01547302
5.51196245 6.38742226 0.01586930
8.28391215 1.58633643 0.01545123
6.89801640 3.98685813 0.01585361
5.51209483 1.58640009 0.01583327
4.12610823 3.98688866 0.01555321
12.44115592 7.18698726 2.28510052
11.05557377 4.78705088 2.28486200
9.66956887 7.18717939 2.28561939
13.82796056 4.78660114 2.28649561
11.05514065 9.58756752 2.28496978
4.12598668 2.38732553 2.28620015
8.28396277 9.58772038 2.28478152
12.44249427 2.38724527 2.28619318
8.28355273 4.78722466 2.28501103
6.89788265 7.18727752 2.28504967
5.51126793 4.78665990 2.28637563
15.21300932 7.18629787 2.28542300
9.66981439 2.38623989 2.28485589
13.82724900 9.58781630 2.28503050
6.89690540 2.38695981 2.28552003
16.59888372 9.58768524 2.28481261
5.50550370 3.18368093 4.55385760
4.12878652 5.57709163 4.55834358
2.75107962 3.18645626 4.56267355
12.44081889 5.58114847 4.54078488
6.90258674 0.78210528 4.53682126
11.05798258 7.98138884 4.54004579
4.12647873 0.77775636 4.53953505
13.83033101 7.98296580 4.53567486
9.67005383 5.57878678 4.54249375
8.28812753 3.17754046 4.53288205
6.89990110 5.58474329 4.54253762
11.05843487 3.17866903 4.53684422
8.28347741 7.98152288 4.54081103
1.35306900 0.78240955 4.53544999
5.51035322 7.98346373 4.53718384
9.67147617 0.78129798 4.54379530
6.92302368 3.96822231 6.81699217
5.52045114 1.55300595 6.83493668
4.12346228 3.96648203 6.88852094
8.28909112 1.56971608 6.85245063
5.52249073 6.39365817 6.83857549
15.21256605 8.77979062 6.84314892
13.81441884 6.38807478 6.83586490
12.44353243 8.77364727 6.84327733
2.73445489 1.55539721 6.83695669
12.42520994 3.97470719 6.84003276
11.05685002 1.57271464 6.84590396
9.67707047 3.97287608 6.84989024
9.67211390 8.76889249 6.84431886
8.29435894 6.37652663 6.85579137
6.90215431 8.77596969 6.84204145
11.05452482 6.37533306 6.84689756
7.57304867 3.39959021 9.49786815
7.50571441 5.09048757 9.19868178
5.33735262 4.39016463 9.40593238
4.17729509 5.36565341 9.35148903
7.10409974 4.43816540 9.82768245
4.40514070 4.44240813 9.11973795
8.66491375 4.22856856 11.42460108
6.40238136 5.54463863 11.99528223
7.25837534 4.33505479 11.61456172
--------------------------------------------------------------------------------------------------------
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 4713 (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) : 0.4227430E+04 (-0.2538664E+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 269,
dipolmoment 0.000000 0.000000 -0.000138 electrons x Angstroem
Tr[quadrupol] -14413.406950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010661 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64156402
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -402261.62850912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48394628
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00026636
eigenvalues EBANDS = 2468.28836115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.42973045 eV
energy without entropy = 4227.42999681 energy(sigma->0) = 4227.42981923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4329590E+04 (-0.3931103E+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 269,
dipolmoment 0.000000 0.000000 -0.000138 electrons x Angstroem
Tr[quadrupol] -14413.406950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010661 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64156402
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -402261.62850912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48394628
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00034292
eigenvalues EBANDS = -1861.30183924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.16054650 eV
energy without entropy = -102.16020358 energy(sigma->0) = -102.16043219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3227703E+03 (-0.3019917E+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 269,
dipolmoment 0.000000 0.000000 -0.000138 electrons x Angstroem
Tr[quadrupol] -14413.406950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010661 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64156402
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -402261.62850912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48394628
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01235471
eigenvalues EBANDS = -2184.08479977
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.93080940 eV
energy without entropy = -424.94316411 energy(sigma->0) = -424.93492764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.8539096E+01 (-0.8428439E+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 269,
dipolmoment 0.000000 0.000000 -0.000138 electrons x Angstroem
Tr[quadrupol] -14413.406950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010661 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64156402
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -402261.62850912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48394628
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01541780
eigenvalues EBANDS = -2192.62695907
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.46990560 eV
energy without entropy = -433.48532340 energy(sigma->0) = -433.47504487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11080
total energy-change (2. order) :-0.2927166E+00 (-0.2918618E+00)
number of electron 674.0000010 magnetization 69.7966369
augmentation part 188.7068488 magnetization 54.5634939
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.000138 electrons x Angstroem
Tr[quadrupol] -14413.406950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010661 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10120E+02 rms(broyden)= 0.10119E+02
rms(prec ) = 0.10186E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64156402
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -402261.62850912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48394628
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01549113
eigenvalues EBANDS = -2192.91974901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.76262221 eV
energy without entropy = -433.77811334 energy(sigma->0) = -433.76778592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9682
total energy-change (2. order) : 0.5575257E+02 (-0.1089618E+02)
number of electron 674.0000010 magnetization 66.6391859
augmentation part 198.8175421 magnetization 48.3871136
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.314909 electrons x Angstroem
Tr[quadrupol] -14403.691121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002901 eV
added-field ion interaction 15.939297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68780E+01 rms(broyden)= 0.68777E+01
rms(prec ) = 0.71739E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0106
1.0106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.58862155
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401511.31732756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.77924097
PAW double counting = 52206.63984678 -50498.10505251
entropy T*S EENTRO = 0.00750151
eigenvalues EBANDS = -2821.39559760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.01005608 eV
energy without entropy = -378.01755759 energy(sigma->0) = -378.01255658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10692
total energy-change (2. order) :-0.2681755E+03 (-0.2730986E+02)
number of electron 674.0000009 magnetization 64.8970012
augmentation part 186.2356794 magnetization 45.4159551
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -4.758010 electrons x Angstroem
Tr[quadrupol] -14417.729375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.662299 eV
added-field ion interaction -184.044962 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13396E+02 rms(broyden)= 0.13395E+02
rms(prec ) = 0.16749E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7090
1.2197 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1168.94496456
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -402329.28488072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.32294000
PAW double counting = 57050.79125941 -55384.41077346
entropy T*S EENTRO = -0.01255214
eigenvalues EBANDS = -2014.32921733
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -646.18554890 eV
energy without entropy = -646.17299677 energy(sigma->0) = -646.18136486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10191
total energy-change (2. order) : 0.1433913E+03 (-0.9847282E+01)
number of electron 674.0000011 magnetization 62.6061971
augmentation part 197.5785477 magnetization 50.0716580
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 3.061989 electrons x Angstroem
Tr[quadrupol] -14420.417887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.274290 eV
added-field ion interaction 118.441041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88357E+01 rms(broyden)= 0.88353E+01
rms(prec ) = 0.10449E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6973
1.5311 0.3937 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1471.81897624
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401954.52722186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.17710878
PAW double counting = 59465.73088909 -57826.02016352
entropy T*S EENTRO = -0.01231576
eigenvalues EBANDS = -2522.75428167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -502.79429793 eV
energy without entropy = -502.78198218 energy(sigma->0) = -502.79019268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10279
total energy-change (2. order) : 0.1016876E+03 (-0.6646362E+01)
number of electron 674.0000010 magnetization 60.5649619
augmentation part 201.6649139 magnetization 47.9011799
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.036997 electrons x Angstroem
Tr[quadrupol] -14398.434874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction 1.210321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49297E+01 rms(broyden)= 0.49294E+01
rms(prec ) = 0.62680E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7234
1.7821 0.5875 0.3929 0.1310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.86250685
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401387.91344256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.79891976
PAW double counting = 61665.53983184 -60048.77296177
entropy T*S EENTRO = 0.00962725
eigenvalues EBANDS = -2850.42391298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.10672084 eV
energy without entropy = -401.11634809 energy(sigma->0) = -401.10992992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10110
total energy-change (2. order) : 0.2689525E+02 (-0.2325483E+01)
number of electron 674.0000011 magnetization 58.4544644
augmentation part 201.3133835 magnetization 40.6022238
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.167544 electrons x Angstroem
Tr[quadrupol] -14412.407182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000821 eV
added-field ion interaction 6.480769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26090E+01 rms(broyden)= 0.26087E+01
rms(prec ) = 0.30847E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7404
2.1047 0.6299 0.4189 0.4189 0.1298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.13217309
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401739.65386703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.35352272
PAW double counting = 61755.89682778 -60133.16057811
entropy T*S EENTRO = -0.00509013
eigenvalues EBANDS = -2485.56716622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.21146712 eV
energy without entropy = -374.20637699 energy(sigma->0) = -374.20977041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9964
total energy-change (2. order) :-0.5135001E+01 (-0.9854754E+00)
number of electron 674.0000010 magnetization 57.3718412
augmentation part 201.1600774 magnetization 40.7500192
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.181147 electrons x Angstroem
Tr[quadrupol] -14407.231725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000960 eV
added-field ion interaction -5.926011 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25011E+01 rms(broyden)= 0.25009E+01
rms(prec ) = 0.31313E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6956
2.0976 0.6506 0.6506 0.1291 0.3228 0.3228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.72525437
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401661.20532801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.51610245
PAW double counting = 62622.51364405 -61006.05973078
entropy T*S EENTRO = 0.00339293
eigenvalues EBANDS = -2548.63251418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.34646840 eV
energy without entropy = -379.34986133 energy(sigma->0) = -379.34759938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10085
total energy-change (2. order) : 0.3028252E+01 (-0.4223494E+00)
number of electron 674.0000011 magnetization 55.7936492
augmentation part 200.6919340 magnetization 38.9410528
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.628256 electrons x Angstroem
Tr[quadrupol] -14412.014032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011547 eV
added-field ion interaction 24.301636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17525E+01 rms(broyden)= 0.17523E+01
rms(prec ) = 0.21424E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6912
1.9701 0.8449 0.8449 0.4133 0.4133 0.1286 0.2233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.94231456
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401764.83118624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.98272603
PAW double counting = 62574.29796888 -60955.67853649
entropy T*S EENTRO = 0.00750495
eigenvalues EBANDS = -2474.83171875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.31821629 eV
energy without entropy = -376.32572124 energy(sigma->0) = -376.32071794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10157
total energy-change (2. order) :-0.6877889E+00 (-0.1553464E+00)
number of electron 674.0000011 magnetization 54.1471957
augmentation part 200.5881539 magnetization 37.7629441
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.451415 electrons x Angstroem
Tr[quadrupol] -14409.674339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005961 eV
added-field ion interaction 13.420647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10671E+01 rms(broyden)= 0.10671E+01
rms(prec ) = 0.11111E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7003
1.9636 0.9908 0.9908 0.5238 0.3913 0.3913 0.1287 0.2219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.06691130
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401731.61656029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.95018425
PAW double counting = 62351.06340896 -60729.75658988
entropy T*S EENTRO = -0.00633985
eigenvalues EBANDS = -2499.49973040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.00600514 eV
energy without entropy = -376.99966529 energy(sigma->0) = -377.00389186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10225
total energy-change (2. order) :-0.3104434E+01 (-0.7327102E-01)
number of electron 674.0000011 magnetization 51.2065700
augmentation part 200.6638782 magnetization 35.3668541
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.510331 electrons x Angstroem
Tr[quadrupol] -14408.592386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007619 eV
added-field ion interaction 15.172249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95227E+00 rms(broyden)= 0.95224E+00
rms(prec ) = 0.98864E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7389
2.0502 1.2161 1.2161 0.7019 0.4091 0.4091 0.1287 0.2884 0.2308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.81685560
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401708.77542425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.42613853
PAW double counting = 62361.88091138 -60740.57176077
entropy T*S EENTRO = -0.00264243
eigenvalues EBANDS = -2524.67722749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.11043865 eV
energy without entropy = -380.10779622 energy(sigma->0) = -380.10955784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10382
total energy-change (2. order) :-0.4095819E+01 (-0.5894017E-01)
number of electron 674.0000010 magnetization 50.3216982
augmentation part 201.1548322 magnetization 34.7803869
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.616420 electrons x Angstroem
Tr[quadrupol] -14407.262356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011116 eV
added-field ion interaction 18.326278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13272E+01 rms(broyden)= 0.13262E+01
rms(prec ) = 0.14477E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6872
2.0408 1.1587 1.1587 0.8076 0.4199 0.4199 0.1287 0.2828 0.2627 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.96738762
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401685.32694475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.70280411
PAW double counting = 62511.69736395 -60891.64444746
entropy T*S EENTRO = 0.00048312
eigenvalues EBANDS = -2551.39561522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.20625786 eV
energy without entropy = -384.20674098 energy(sigma->0) = -384.20641890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10178
total energy-change (2. order) : 0.9473377E+00 (-0.3239911E-01)
number of electron 674.0000011 magnetization 45.3181577
augmentation part 200.5602283 magnetization 29.8037878
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.551695 electrons x Angstroem
Tr[quadrupol] -14408.761812
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008904 eV
added-field ion interaction 16.402005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76692E+00 rms(broyden)= 0.76579E+00
rms(prec ) = 0.82848E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7463
2.1075 1.7991 0.9541 0.9541 0.7074 0.4149 0.4149 0.1287 0.2963 0.2163
0.2163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.04532656
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401728.05317844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.42922717
PAW double counting = 62510.74695984 -60890.53888902
entropy T*S EENTRO = -0.00406750
eigenvalues EBANDS = -2506.67700950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25892013 eV
energy without entropy = -383.25485263 energy(sigma->0) = -383.25756429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12622
total energy-change (2. order) :-0.7806513E+01 (-0.2119894E+00)
number of electron 674.0000011 magnetization 43.0066467
augmentation part 200.3055852 magnetization 28.9235964
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.691171 electrons x Angstroem
Tr[quadrupol] -14409.886140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013976 eV
added-field ion interaction 37.046231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69305E+00 rms(broyden)= 0.69300E+00
rms(prec ) = 0.73969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7603
2.1427 2.1427 0.9999 0.9999 0.7432 0.4018 0.4018 0.4306 0.1287 0.2200
0.2564 0.2564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.68448062
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401756.85919723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.23043087
PAW double counting = 62543.41775330 -60923.14946644
entropy T*S EENTRO = -0.01107074
eigenvalues EBANDS = -2501.17107429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.06543314 eV
energy without entropy = -391.05436240 energy(sigma->0) = -391.06174290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11625
total energy-change (2. order) :-0.3350152E+01 (-0.7604929E-01)
number of electron 674.0000011 magnetization 40.0825386
augmentation part 200.1614241 magnetization 26.6189786
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.659389 electrons x Angstroem
Tr[quadrupol] -14410.299559
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012720 eV
added-field ion interaction 29.440621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59894E+00 rms(broyden)= 0.59892E+00
rms(prec ) = 0.62678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7875
2.3744 2.3744 1.0884 1.0884 0.6822 0.6822 0.4161 0.4161 0.1287 0.2764
0.2571 0.2337 0.2196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.08012597
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401778.31032157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.97631019
PAW double counting = 62442.64960360 -60821.47942128
entropy T*S EENTRO = -0.01374462
eigenvalues EBANDS = -2474.11084861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.41558553 eV
energy without entropy = -394.40184091 energy(sigma->0) = -394.41100399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11980
total energy-change (2. order) :-0.3612173E+01 (-0.9711291E-01)
number of electron 674.0000011 magnetization 35.8775876
augmentation part 200.0993960 magnetization 23.6443934
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.578811 electrons x Angstroem
Tr[quadrupol] -14410.985552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009801 eV
added-field ion interaction 27.569918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52932E+00 rms(broyden)= 0.52932E+00
rms(prec ) = 0.54893E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8102
2.6062 2.6062 1.1532 1.1532 0.7506 0.7506 0.4179 0.4179 0.4162 0.1287
0.2617 0.2553 0.2128 0.2128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.21234274
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401791.31830670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.52031731
PAW double counting = 62312.59930121 -60690.56260466
entropy T*S EENTRO = -0.01817825
eigenvalues EBANDS = -2461.25334071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.02775827 eV
energy without entropy = -398.00958002 energy(sigma->0) = -398.02169886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12429
total energy-change (2. order) :-0.3445505E+01 (-0.1323439E+00)
number of electron 674.0000011 magnetization 29.9758303
augmentation part 200.1249776 magnetization 19.3745744
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.568682 electrons x Angstroem
Tr[quadrupol] -14411.353451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009461 eV
added-field ion interaction 27.087408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47730E+00 rms(broyden)= 0.47729E+00
rms(prec ) = 0.48327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8876
3.8071 2.2172 1.3782 1.3782 0.8227 0.8227 0.6328 0.4140 0.4140 0.1287
0.3530 0.2598 0.2598 0.2249 0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.73017217
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401790.21600930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.27276966
PAW double counting = 62248.10562673 -60626.04095832
entropy T*S EENTRO = -0.01423506
eigenvalues EBANDS = -2463.10333998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.47326334 eV
energy without entropy = -401.45902828 energy(sigma->0) = -401.46851832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13120
total energy-change (2. order) :-0.4775812E+01 (-0.2114156E+00)
number of electron 674.0000011 magnetization 25.5173598
augmentation part 199.9638049 magnetization 17.3683476
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.519705 electrons x Angstroem
Tr[quadrupol] -14412.018524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007902 eV
added-field ion interaction 15.450922 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53175E+00 rms(broyden)= 0.53174E+00
rms(prec ) = 0.56082E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9051
4.2721 2.2688 1.4860 1.4860 0.8782 0.8782 0.6398 0.4216 0.4216 0.3757
0.1287 0.2765 0.2765 0.2513 0.2197 0.2003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.09524623
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401801.80947080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.72045287
PAW double counting = 62188.38361000 -60566.36401331
entropy T*S EENTRO = -0.03041213
eigenvalues EBANDS = -2441.03719944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.24907582 eV
energy without entropy = -406.21866369 energy(sigma->0) = -406.23893844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12130
total energy-change (2. order) :-0.2659063E+01 (-0.9388669E-01)
number of electron 674.0000011 magnetization 24.5507227
augmentation part 199.8846774 magnetization 18.7091742
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.453781 electrons x Angstroem
Tr[quadrupol] -14412.528845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006024 eV
added-field ion interaction 10.783178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60388E+00 rms(broyden)= 0.60387E+00
rms(prec ) = 0.63491E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8549
4.2821 2.2047 1.4619 1.4619 0.8718 0.8718 0.6475 0.4199 0.4199 0.3758
0.1287 0.2758 0.2758 0.2566 0.2211 0.2005 0.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.42937900
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401803.17033891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.59354051
PAW double counting = 62114.13414238 -60491.99674513
entropy T*S EENTRO = -0.03221775
eigenvalues EBANDS = -2435.65860934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.90813846 eV
energy without entropy = -408.87592071 energy(sigma->0) = -408.89739921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10486
total energy-change (2. order) :-0.5141131E+00 (-0.6377217E-02)
number of electron 674.0000011 magnetization 26.6109898
augmentation part 199.8758402 magnetization 21.2740672
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.437697 electrons x Angstroem
Tr[quadrupol] -14412.585633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005605 eV
added-field ion interaction 9.095060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58842E+00 rms(broyden)= 0.58842E+00
rms(prec ) = 0.61413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9035
4.7275 2.0518 1.2538 1.4410 1.4410 0.9048 0.9048 0.6740 0.4231 0.4231
0.4370 0.1287 0.3276 0.2622 0.2622 0.2223 0.2009 0.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.74168037
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401802.36872713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.14148061
PAW double counting = 62093.44550484 -60471.26372313
entropy T*S EENTRO = -0.02936033
eigenvalues EBANDS = -2434.88181758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.42225158 eV
energy without entropy = -409.39289125 energy(sigma->0) = -409.41246481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10966
total energy-change (2. order) : 0.8964302E+00 (-0.1353409E-01)
number of electron 674.0000011 magnetization 30.0306615
augmentation part 199.9208838 magnetization 23.2947715
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.475905 electrons x Angstroem
Tr[quadrupol] -14412.150918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006626 eV
added-field ion interaction 8.469065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57466E+00 rms(broyden)= 0.57466E+00
rms(prec ) = 0.60413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9789
5.2174 2.6837 2.0149 1.4392 1.4392 0.9248 0.9248 0.7003 0.5122 0.4206
0.4206 0.1287 0.3611 0.2995 0.2572 0.2572 0.2235 0.2009 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.11466481
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401801.59953551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.98963239
PAW double counting = 62145.35678349 -60523.35042691
entropy T*S EENTRO = -0.03348281
eigenvalues EBANDS = -2434.79616758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.52582134 eV
energy without entropy = -408.49233853 energy(sigma->0) = -408.51466041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11951
total energy-change (2. order) : 0.8278532E+00 (-0.2484613E-01)
number of electron 674.0000011 magnetization 33.3604851
augmentation part 200.0108372 magnetization 24.3672829
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.492434 electrons x Angstroem
Tr[quadrupol] -14411.295209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007094 eV
added-field ion interaction 8.763212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50382E+00 rms(broyden)= 0.50380E+00
rms(prec ) = 0.51553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0541
5.4792 4.2964 2.0279 1.4856 1.4856 0.9262 0.9262 0.6921 0.5400 0.5400
0.4126 0.4126 0.1287 0.3436 0.2626 0.2626 0.2645 0.2230 0.2007 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.40834306
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401789.68435331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.97244422
PAW double counting = 62200.94861105 -60579.07946413
entropy T*S EENTRO = -0.01348715
eigenvalues EBANDS = -2447.04277268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.69796816 eV
energy without entropy = -407.68448102 energy(sigma->0) = -407.69347245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10846
total energy-change (2. order) :-0.1502533E+00 (-0.1313257E-01)
number of electron 674.0000011 magnetization 34.6227402
augmentation part 200.0310248 magnetization 24.6062875
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.495080 electrons x Angstroem
Tr[quadrupol] -14410.702309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007171 eV
added-field ion interaction 5.856039 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60139E+00 rms(broyden)= 0.60138E+00
rms(prec ) = 0.61125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0113
5.4354 4.4561 2.0277 1.4899 1.4899 0.9273 0.9273 0.6870 0.5413 0.5413
0.4125 0.4125 0.1287 0.3444 0.2630 0.2630 0.2646 0.2230 0.2007 0.1722
0.0301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.50109339
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401784.12789587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.14424463
PAW double counting = 62224.94533727 -60603.03707818
entropy T*S EENTRO = -0.00629330
eigenvalues EBANDS = -2450.06034013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.84822143 eV
energy without entropy = -407.84192813 energy(sigma->0) = -407.84612366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10089
total energy-change (2. order) : 0.2198464E+00 (-0.2248058E-02)
number of electron 674.0000011 magnetization 26.8267253
augmentation part 200.0257930 magnetization 16.5975792
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.502518 electrons x Angstroem
Tr[quadrupol] -14410.524566
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007388 eV
added-field ion interaction 4.444692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64502E+00 rms(broyden)= 0.64502E+00
rms(prec ) = 0.65351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9987
7.2028 2.0398 1.5064 1.5064 1.4717 1.4717 0.8904 0.8904 0.8384 0.6000
0.6000 0.4154 0.4154 0.1287 0.3501 0.2942 0.2617 0.2617 0.2234 0.2310
0.2008 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.08952949
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401783.93036391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.41526116
PAW double counting = 62239.20432988 -60617.30351236
entropy T*S EENTRO = -0.00371479
eigenvalues EBANDS = -2448.89261530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.62837506 eV
energy without entropy = -407.62466027 energy(sigma->0) = -407.62713679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14604
total energy-change (2. order) :-0.2069453E+01 (-0.7453969E-01)
number of electron 674.0000011 magnetization 21.2393043
augmentation part 200.0270848 magnetization 13.3391689
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.447781 electrons x Angstroem
Tr[quadrupol] -14411.324517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005866 eV
added-field ion interaction 6.632568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55981E+00 rms(broyden)= 0.55980E+00
rms(prec ) = 0.57935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1091
9.6336 2.0265 1.7264 1.7264 1.5637 1.5637 0.9045 0.9045 0.8016 0.8016
0.5938 0.4176 0.4176 0.3768 0.1287 0.3338 0.2693 0.2583 0.2583 0.2234
0.2011 0.2051 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.27892712
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401776.44706511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.42430360
PAW double counting = 62129.75579912 -60507.73063379
entropy T*S EENTRO = -0.01880485
eigenvalues EBANDS = -2458.75306487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.69782800 eV
energy without entropy = -409.67902316 energy(sigma->0) = -409.69155972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14487
total energy-change (2. order) :-0.1110059E+01 (-0.6377679E-01)
number of electron 674.0000011 magnetization 16.7601236
augmentation part 200.0352963 magnetization 11.4361158
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.414749 electrons x Angstroem
Tr[quadrupol] -14411.892159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005032 eV
added-field ion interaction 7.380747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57406E+00 rms(broyden)= 0.57403E+00
rms(prec ) = 0.58091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1921
11.9594 1.8028 1.8028 2.0296 1.6478 1.6478 0.9385 0.9385 0.8380 0.8380
0.5043 0.4183 0.4183 0.4374 0.3763 0.1287 0.3222 0.2606 0.2606 0.2529
0.2229 0.2007 0.1719 0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.02793960
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401762.67523121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.33111288
PAW double counting = 62055.04748683 -60433.07838820
entropy T*S EENTRO = -0.02950328
eigenvalues EBANDS = -2473.22401407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.80788667 eV
energy without entropy = -410.77838340 energy(sigma->0) = -410.79805225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12761
total energy-change (2. order) :-0.9708921E+00 (-0.1707040E-01)
number of electron 674.0000011 magnetization 11.1236925
augmentation part 199.9721340 magnetization 7.8026118
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.371182 electrons x Angstroem
Tr[quadrupol] -14412.402716
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004031 eV
added-field ion interaction 7.712912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59244E+00 rms(broyden)= 0.59241E+00
rms(prec ) = 0.59678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2859
14.9080 1.7696 1.7696 1.9717 1.6831 1.6831 0.9601 0.9601 0.8590 0.8590
0.5139 0.5139 0.5170 0.4144 0.4144 0.1287 0.3451 0.3108 0.2616 0.2616
0.2552 0.2232 0.2007 0.1719 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.36110677
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401751.44267117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.06541094
PAW double counting = 62013.74301204 -60391.90729465
entropy T*S EENTRO = -0.01188018
eigenvalues EBANDS = -2484.37917324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.77877873 eV
energy without entropy = -411.76689855 energy(sigma->0) = -411.77481867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12768
total energy-change (2. order) :-0.1302729E+01 (-0.1862660E-01)
number of electron 674.0000011 magnetization 8.7820100
augmentation part 200.0058580 magnetization 6.9925552
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.357767 electrons x Angstroem
Tr[quadrupol] -14412.448674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003745 eV
added-field ion interaction 7.434155 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46490E+00 rms(broyden)= 0.46489E+00
rms(prec ) = 0.47292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
15.7571 1.7667 1.7667 1.9371 1.6768 1.6768 0.9607 0.9607 0.8471 0.8471
0.5447 0.5447 0.5301 0.4166 0.4166 0.1287 0.3354 0.3222 0.2694 0.2576
0.2576 0.2252 0.2183 0.2008 0.1720 0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.08263597
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401727.93932283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.55287812
PAW double counting = 61985.34946181 -60363.79521070
entropy T*S EENTRO = 0.01194933
eigenvalues EBANDS = -2507.13660974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.08150727 eV
energy without entropy = -413.09345659 energy(sigma->0) = -413.08549038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10848
total energy-change (2. order) :-0.4186927E+00 (-0.3532993E-02)
number of electron 674.0000011 magnetization 8.0143095
augmentation part 200.0250753 magnetization 6.5764708
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.363568 electrons x Angstroem
Tr[quadrupol] -14412.418742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003867 eV
added-field ion interaction 7.554696 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35074E+00 rms(broyden)= 0.35074E+00
rms(prec ) = 0.35898E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2553
16.0392 1.8078 1.8078 1.8936 1.6830 1.6830 0.9112 0.9112 0.8145 0.8145
0.6149 0.6149 0.5207 0.4232 0.4232 0.3645 0.3645 0.1287 0.3077 0.2586
0.2586 0.2498 0.2226 0.1719 0.2091 0.2009 0.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.20305462
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401717.05670067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.03076225
PAW double counting = 61983.05152163 -60361.66949427
entropy T*S EENTRO = 0.01596337
eigenvalues EBANDS = -2517.86801765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.50019995 eV
energy without entropy = -413.51616332 energy(sigma->0) = -413.50552108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.1456902E+00 (-0.9573233E-03)
number of electron 674.0000011 magnetization 6.5615994
augmentation part 200.0441687 magnetization 5.2235549
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.363436 electrons x Angstroem
Tr[quadrupol] -14412.236137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003864 eV
added-field ion interaction 7.551953 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30650E+00 rms(broyden)= 0.30650E+00
rms(prec ) = 0.31132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3083
17.2146 1.9129 1.9129 1.8506 1.8506 1.5280 1.0769 1.0769 0.8794 0.8794
0.8039 0.8039 0.5315 0.5315 0.4134 0.4134 0.4264 0.1287 0.3447 0.3141
0.2613 0.2613 0.2533 0.2232 0.2007 0.1912 0.1720 0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.20031432
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401708.36030522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.81116550
PAW double counting = 61992.45764941 -60371.21726635
entropy T*S EENTRO = 0.01511542
eigenvalues EBANDS = -2526.34527401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.64589017 eV
energy without entropy = -413.66100558 energy(sigma->0) = -413.65092864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11583
total energy-change (2. order) :-0.3253168E+00 (-0.2780107E-02)
number of electron 674.0000011 magnetization 4.8751525
augmentation part 200.0868689 magnetization 3.7736460
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.386424 electrons x Angstroem
Tr[quadrupol] -14411.656858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004368 eV
added-field ion interaction 8.029635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23282E+00 rms(broyden)= 0.23281E+00
rms(prec ) = 0.23879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3992
19.6541 2.3728 2.3728 1.7989 1.7989 1.2417 1.2417 1.1516 0.9963 0.9963
0.8142 0.8142 0.5773 0.5773 0.5062 0.4160 0.4160 0.3602 0.1287 0.3218
0.2893 0.2605 0.2605 0.2513 0.2231 0.2007 0.1908 0.1718 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.67749189
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401682.98335514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.24723789
PAW double counting = 62026.81534180 -60405.99092285
entropy T*S EENTRO = 0.01104828
eigenvalues EBANDS = -2551.54075960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.97120695 eV
energy without entropy = -413.98225523 energy(sigma->0) = -413.97488971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11827
total energy-change (2. order) :-0.3093473E+00 (-0.3383416E-02)
number of electron 674.0000011 magnetization 4.2171198
augmentation part 200.1310875 magnetization 3.4043674
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.431026 electrons x Angstroem
Tr[quadrupol] -14410.864797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005435 eV
added-field ion interaction 8.956428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16629E+00 rms(broyden)= 0.16629E+00
rms(prec ) = 0.18067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4103
20.5718 2.5196 2.5196 1.7848 1.7848 1.2487 1.2487 1.1418 1.0760 1.0760
0.7994 0.7994 0.6113 0.6113 0.5182 0.4167 0.4167 0.3877 0.1287 0.3456
0.3085 0.2609 0.2609 0.2615 0.2507 0.2231 0.2007 0.1908 0.1718 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.60321872
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401649.82818841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.63239574
PAW double counting = 62062.66968626 -60442.30164104
entropy T*S EENTRO = 0.00693127
eigenvalues EBANDS = -2584.85566762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.28055430 eV
energy without entropy = -414.28748557 energy(sigma->0) = -414.28286472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10787
total energy-change (2. order) :-0.8133147E-01 (-0.1182893E-02)
number of electron 674.0000011 magnetization 3.6707975
augmentation part 200.1422933 magnetization 2.9763029
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.441642 electrons x Angstroem
Tr[quadrupol] -14411.183738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005706 eV
added-field ion interaction 22.353952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13833E+00 rms(broyden)= 0.13832E+00
rms(prec ) = 0.14820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4033
21.0588 2.5429 2.5429 1.8414 1.8414 1.2577 1.2577 1.1817 1.1283 1.1283
0.8027 0.8027 0.6310 0.6310 0.5230 0.4755 0.4161 0.4161 0.3559 0.1287
0.3128 0.2975 0.2609 0.2609 0.2513 0.2231 0.2008 0.1915 0.1944 0.1721
0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.00047152
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401634.90341105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.42264244
PAW double counting = 62067.94400441 -60447.67274924
entropy T*S EENTRO = 0.00600015
eigenvalues EBANDS = -2612.95155478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.36188576 eV
energy without entropy = -414.36788591 energy(sigma->0) = -414.36388581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10736
total energy-change (2. order) :-0.1130002E+00 (-0.9168129E-03)
number of electron 674.0000011 magnetization 2.8008483
augmentation part 200.1499358 magnetization 2.1961414
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.455339 electrons x Angstroem
Tr[quadrupol] -14410.410645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006066 eV
added-field ion interaction 16.254424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10608E+00 rms(broyden)= 0.10608E+00
rms(prec ) = 0.11141E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4054
21.6594 2.6301 2.6301 1.7043 1.7043 1.2854 1.2854 1.3918 1.1919 1.1919
0.8439 0.8439 0.6493 0.6493 0.5952 0.5178 0.4157 0.4157 0.4008 0.1287
0.3466 0.3230 0.2611 0.2611 0.2689 0.2501 0.2231 0.2007 0.1907 0.1719
0.1735 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.90058428
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401622.44425491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.21295537
PAW double counting = 62064.50152542 -60444.22331863
entropy T*S EENTRO = 0.00422314
eigenvalues EBANDS = -2619.21931136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.47488592 eV
energy without entropy = -414.47910906 energy(sigma->0) = -414.47629363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11104
total energy-change (2. order) :-0.1392352E+00 (-0.1055933E-02)
number of electron 674.0000011 magnetization 1.7675840
augmentation part 200.1566316 magnetization 1.3415570
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.479288 electrons x Angstroem
Tr[quadrupol] -14410.259660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006720 eV
added-field ion interaction 24.259436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83771E-01 rms(broyden)= 0.83768E-01
rms(prec ) = 0.89209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4243
22.3683 2.8519 2.8519 2.2659 1.3151 1.3151 1.2548 1.2548 1.1866 1.1866
0.9420 0.9420 0.7236 0.7236 0.5819 0.5513 0.5513 0.4157 0.4157 0.1287
0.3652 0.3315 0.3070 0.2607 0.2607 0.2726 0.2508 0.2231 0.2007 0.1908
0.1719 0.1731 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.90494058
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401606.19875681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97806034
PAW double counting = 62051.29642862 -60430.90780382
entropy T*S EENTRO = 0.00240674
eigenvalues EBANDS = -2643.48210750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.61412107 eV
energy without entropy = -414.61652781 energy(sigma->0) = -414.61492332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11427
total energy-change (2. order) :-0.1052948E+00 (-0.1100314E-02)
number of electron 674.0000011 magnetization 0.7195952
augmentation part 200.1581435 magnetization 0.5103977
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.499510 electrons x Angstroem
Tr[quadrupol] -14409.740752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007299 eV
added-field ion interaction 26.773358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66780E-01 rms(broyden)= 0.66777E-01
rms(prec ) = 0.71535E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4571
23.2245 3.7243 2.5812 2.5812 1.3270 1.3270 1.2819 1.2819 1.1947 1.0984
1.0984 0.9697 0.8093 0.8093 0.5859 0.5859 0.5831 0.4158 0.4158 0.3940
0.1287 0.3466 0.3228 0.2945 0.2608 0.2608 0.2231 0.2616 0.2502 0.2007
0.1908 0.1719 0.1731 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.41828384
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401589.01254792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79857833
PAW double counting = 62040.54608224 -60420.02474314
entropy T*S EENTRO = 0.00114130
eigenvalues EBANDS = -2663.23892125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.71941583 eV
energy without entropy = -414.72055713 energy(sigma->0) = -414.71979626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11719
total energy-change (2. order) :-0.9556102E-01 (-0.1313875E-02)
number of electron 674.0000011 magnetization 0.3080214
augmentation part 200.1597014 magnetization 0.3221573
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.511506 electrons x Angstroem
Tr[quadrupol] -14408.953406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007654 eV
added-field ion interaction 25.890173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57918E-01 rms(broyden)= 0.57914E-01
rms(prec ) = 0.59907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
23.7164 4.4489 2.5037 2.5037 1.3255 1.3255 1.3109 1.3109 1.3955 1.0858
1.0858 1.0002 0.8135 0.8135 0.6460 0.5891 0.5891 0.4637 0.4158 0.4158
0.1287 0.3620 0.3400 0.3148 0.2231 0.2610 0.2610 0.2696 0.2598 0.2499
0.2007 0.1908 0.1719 0.1731 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.53474375
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401570.14553402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63717451
PAW double counting = 62036.98441672 -60416.34777508
entropy T*S EENTRO = 0.00091263
eigenvalues EBANDS = -2681.27162614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.81497685 eV
energy without entropy = -414.81588948 energy(sigma->0) = -414.81528106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.7889469E-01 (-0.5431842E-03)
number of electron 674.0000011 magnetization 0.1483804
augmentation part 200.1578267 magnetization 0.2485815
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.510816 electrons x Angstroem
Tr[quadrupol] -14408.467652
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007634 eV
added-field ion interaction 22.807095 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57664E-01 rms(broyden)= 0.57663E-01
rms(prec ) = 0.60057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4558
23.9180 4.6322 2.5013 2.5013 1.6701 1.3252 1.3252 1.3145 1.3145 1.0569
1.0569 0.9756 0.8094 0.8094 0.7546 0.6214 0.6214 0.5037 0.4159 0.4159
0.3831 0.1287 0.3577 0.3194 0.2913 0.2605 0.2605 0.2725 0.2506 0.2231
0.2007 0.2132 0.1908 0.1719 0.1730 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.45168627
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401562.25867049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53421141
PAW double counting = 62040.07157775 -60419.40884503
entropy T*S EENTRO = 0.00127197
eigenvalues EBANDS = -2686.07781421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.89387154 eV
energy without entropy = -414.89514352 energy(sigma->0) = -414.89429554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10863
total energy-change (2. order) :-0.5724544E-01 (-0.3144271E-03)
number of electron 674.0000011 magnetization 0.0651496
augmentation part 200.1584666 magnetization 0.1885796
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.504518 electrons x Angstroem
Tr[quadrupol] -14408.211149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007447 eV
added-field ion interaction 21.020588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50104E-01 rms(broyden)= 0.50103E-01
rms(prec ) = 0.52089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4452
24.0264 4.6206 2.5612 2.5612 1.9174 1.3260 1.3260 1.3020 1.3020 1.0370
1.0370 1.0158 1.0158 0.7977 0.7977 0.6237 0.6237 0.5391 0.4158 0.4158
0.4556 0.3677 0.1287 0.3310 0.3163 0.2808 0.2608 0.2608 0.2550 0.2507
0.2231 0.2007 0.1908 0.1670 0.1719 0.1731 0.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.66536661
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401558.79810807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47795301
PAW double counting = 62043.48168383 -60422.82019536
entropy T*S EENTRO = 0.00147203
eigenvalues EBANDS = -2687.75199981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.95111699 eV
energy without entropy = -414.95258902 energy(sigma->0) = -414.95160766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11311
total energy-change (2. order) :-0.5936390E-01 (-0.3637562E-03)
number of electron 674.0000011 magnetization 0.0865865
augmentation part 200.1591158 magnetization 0.2065794
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.495559 electrons x Angstroem
Tr[quadrupol] -14407.997992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007184 eV
added-field ion interaction 19.168741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38225E-01 rms(broyden)= 0.38224E-01
rms(prec ) = 0.39526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4446
24.0546 4.6845 2.6383 2.6383 1.9990 1.3273 1.3273 1.2971 1.2971 1.3794
1.3794 1.0038 1.0038 0.7940 0.7940 0.6238 0.6046 0.6046 0.5117 0.4158
0.4158 0.3991 0.1287 0.3555 0.3252 0.3008 0.2607 0.2607 0.2755 0.2231
0.2508 0.2471 0.2007 0.1908 0.1719 0.1731 0.1668 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.81378180
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401556.84881170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43479375
PAW double counting = 62046.34834990 -60425.69591523
entropy T*S EENTRO = 0.00160435
eigenvalues EBANDS = -2687.85699452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.01048088 eV
energy without entropy = -415.01208523 energy(sigma->0) = -415.01101567
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12263
total energy-change (2. order) :-0.8010378E-01 (-0.7253613E-03)
number of electron 674.0000011 magnetization 0.0121714
augmentation part 200.1564719 magnetization 0.0864475
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.484190 electrons x Angstroem
Tr[quadrupol] -14407.592965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006859 eV
added-field ion interaction 15.839705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27671E-01 rms(broyden)= 0.27670E-01
rms(prec ) = 0.28730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4715
24.1385 5.6026 2.7100 2.7100 2.0812 2.0812 1.3274 1.3274 1.3206 1.3206
1.0671 1.0671 1.0652 0.8129 0.8129 0.6358 0.6358 0.6326 0.6156 0.5385
0.4158 0.4158 0.3745 0.1287 0.3485 0.3205 0.3019 0.2608 0.2608 0.2706
0.2231 0.2502 0.2446 0.2007 0.1908 0.1719 0.1730 0.1668 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.48507156
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401553.22127454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38413570
PAW double counting = 62049.03798675 -60428.38309172
entropy T*S EENTRO = 0.00152667
eigenvalues EBANDS = -2688.18764987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.09058467 eV
energy without entropy = -415.09211134 energy(sigma->0) = -415.09109356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12318
total energy-change (2. order) :-0.7127755E-01 (-0.6621931E-03)
number of electron 674.0000011 magnetization -0.0630849
augmentation part 200.1572793 magnetization -0.0038141
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.478604 electrons x Angstroem
Tr[quadrupol] -14407.221629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006701 eV
added-field ion interaction 14.228996 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23003E-01 rms(broyden)= 0.23002E-01
rms(prec ) = 0.24719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5067
24.2154 7.3501 2.8432 2.8432 2.1475 2.1475 1.3274 1.3274 1.3186 1.3186
1.1321 1.1321 0.9223 0.9223 0.8194 0.8194 0.6587 0.6098 0.6098 0.5402
0.4158 0.4158 0.3960 0.1287 0.3674 0.3441 0.3168 0.2992 0.2608 0.2608
0.2705 0.2231 0.2506 0.2429 0.2007 0.1908 0.1719 0.1730 0.1668 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.87451999
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401547.50729263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32246750
PAW double counting = 62048.91042945 -60428.24645269
entropy T*S EENTRO = 0.00155471
eigenvalues EBANDS = -2692.30979933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.16186222 eV
energy without entropy = -415.16341693 energy(sigma->0) = -415.16238046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11977
total energy-change (2. order) :-0.9039878E-01 (-0.4846799E-03)
number of electron 674.0000011 magnetization -0.0714848
augmentation part 200.1590199 magnetization -0.0160685
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.473801 electrons x Angstroem
Tr[quadrupol] -14406.954962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006567 eV
added-field ion interaction 14.086192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15959E-01 rms(broyden)= 0.15959E-01
rms(prec ) = 0.17386E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5344
24.2623 8.9536 3.0053 3.0053 2.0921 2.0921 1.3275 1.3275 1.3173 1.3173
1.2105 1.2105 1.0052 1.0052 0.8019 0.8019 0.6880 0.6120 0.6120 0.5599
0.5085 0.4158 0.4158 0.3794 0.1287 0.3543 0.3246 0.3086 0.2902 0.2608
0.2608 0.2692 0.2231 0.2504 0.2427 0.2007 0.1908 0.1719 0.1730 0.1668
0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.73184979
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401541.96890418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22782080
PAW double counting = 62049.31833856 -60428.65757154
entropy T*S EENTRO = 0.00153344
eigenvalues EBANDS = -2697.69803863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.25226099 eV
energy without entropy = -415.25379443 energy(sigma->0) = -415.25277214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11156
total energy-change (2. order) :-0.5502879E-01 (-0.1315481E-03)
number of electron 674.0000011 magnetization -0.0625156
augmentation part 200.1590556 magnetization -0.0157456
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.467945 electrons x Angstroem
Tr[quadrupol] -14406.780228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006406 eV
added-field ion interaction 12.515939 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12056E-01 rms(broyden)= 0.12056E-01
rms(prec ) = 0.12721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5452
24.3032 10.0094 3.1564 3.1564 2.0182 2.0182 1.3275 1.3275 1.3244 1.3244
1.2953 1.2953 1.0306 1.0306 0.8072 0.8072 0.7591 0.6220 0.6220 0.5568
0.5568 0.4158 0.4158 0.4087 0.1287 0.3686 0.3443 0.3177 0.3037 0.2608
0.2608 0.2231 0.2708 0.2651 0.2505 0.2427 0.2007 0.1908 0.1719 0.1730
0.1668 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.16175875
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401539.92679744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17147516
PAW double counting = 62050.34006098 -60429.69252601
entropy T*S EENTRO = 0.00143606
eigenvalues EBANDS = -2698.15540806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30728979 eV
energy without entropy = -415.30872585 energy(sigma->0) = -415.30776847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11009
total energy-change (2. order) :-0.4330215E-01 (-0.7807367E-04)
number of electron 674.0000011 magnetization -0.0598852
augmentation part 200.1589749 magnetization -0.0260023
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.461848 electrons x Angstroem
Tr[quadrupol] -14406.723882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006240 eV
added-field ion interaction 12.352867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81854E-02 rms(broyden)= 0.81848E-02
rms(prec ) = 0.86691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5559
24.3593 10.7963 3.2652 3.2652 2.0374 2.0374 1.6718 1.3273 1.3273 1.3332
1.3332 1.0660 1.0660 0.9631 0.9631 0.8170 0.8170 0.6367 0.6367 0.6017
0.6017 0.4954 0.4158 0.4158 0.1287 0.3793 0.3573 0.3408 0.3174 0.2985
0.2608 0.2608 0.2711 0.2231 0.2525 0.2497 0.2421 0.2007 0.1908 0.1719
0.1730 0.1668 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.99885217
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401539.10178203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13168654
PAW double counting = 62050.68016745 -60430.04568375
entropy T*S EENTRO = 0.00144494
eigenvalues EBANDS = -2698.80798803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.35059194 eV
energy without entropy = -415.35203687 energy(sigma->0) = -415.35107358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10918
total energy-change (2. order) :-0.2532941E-01 (-0.4505652E-04)
number of electron 674.0000011 magnetization -0.0614809
augmentation part 200.1593559 magnetization -0.0373165
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.456303 electrons x Angstroem
Tr[quadrupol] -14407.503105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006091 eV
added-field ion interaction 28.541765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58148E-02 rms(broyden)= 0.58142E-02
rms(prec ) = 0.61916E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5585
24.3576 11.4219 3.2544 3.2544 2.2087 2.2087 1.7002 1.3272 1.3272 1.3326
1.3326 1.0818 1.0818 1.0565 1.0565 0.8103 0.8103 0.6460 0.6460 0.6214
0.6214 0.5190 0.4158 0.4158 0.4399 0.1287 0.3731 0.3597 0.3206 0.3206
0.2972 0.2608 0.2608 0.2709 0.2231 0.2505 0.2481 0.2418 0.2007 0.1908
0.1719 0.1730 0.1668 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.18789901
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401539.07775890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11409308
PAW double counting = 62049.34956017 -60428.71622118
entropy T*S EENTRO = 0.00144415
eigenvalues EBANDS = -2715.02764845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37592135 eV
energy without entropy = -415.37736550 energy(sigma->0) = -415.37640273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9970
total energy-change (2. order) :-0.1047523E-01 (-0.2129777E-04)
number of electron 674.0000011 magnetization -0.0421522
augmentation part 200.1592821 magnetization -0.0227049
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.447452 electrons x Angstroem
Tr[quadrupol] -14407.879368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005857 eV
added-field ion interaction 35.998346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58729E-02 rms(broyden)= 0.58725E-02
rms(prec ) = 0.79711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5736
24.3169 11.6931 2.4321 2.4321 2.0393 2.0393 1.4791 1.4791 1.0900 1.0900
1.0311 1.0311 0.9131 0.7995 0.7995 0.6836 0.6836 0.5633 0.5439 0.5439
0.5105 0.3838 0.3621 0.1565 0.1671 0.1714 0.1714 0.1685 0.1909 0.1981
0.3251 0.3161 0.3126 0.2912 0.2823 0.2679 0.2537 0.2415 0.2415 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.64471413
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401539.10438908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10836305
PAW double counting = 62048.08865258 -60427.45254752
entropy T*S EENTRO = 0.00143728
eigenvalues EBANDS = -2722.46533777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.38639657 eV
energy without entropy = -415.38783385 energy(sigma->0) = -415.38687566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8154
total energy-change (2. order) :-0.2282804E-02 (-0.4193135E-05)
number of electron 674.0000011 magnetization -0.0240722
augmentation part 200.1592938 magnetization -0.0082192
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.445487 electrons x Angstroem
Tr[quadrupol] -14408.079725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005806 eV
added-field ion interaction 39.827777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37060E-02 rms(broyden)= 0.37055E-02
rms(prec ) = 0.40706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5652
24.2904 11.9447 2.6763 2.5973 1.9371 1.9371 1.4610 1.4610 1.1169 1.1169
1.2507 1.2507 0.9157 0.8058 0.8058 0.6908 0.6908 0.5903 0.5430 0.5430
0.5115 0.1030 0.3965 0.3777 0.3514 0.1668 0.1684 0.1722 0.1729 0.1909
0.1978 0.3146 0.3127 0.2999 0.2846 0.2751 0.2668 0.2416 0.2416 0.2467
0.2536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.47419618
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401539.10074357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10768840
PAW double counting = 62047.28050687 -60426.63586021
entropy T*S EENTRO = 0.00146969
eigenvalues EBANDS = -2726.30864750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.38867938 eV
energy without entropy = -415.39014906 energy(sigma->0) = -415.38916927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8021
total energy-change (2. order) :-0.1992367E-02 (-0.4624478E-05)
number of electron 674.0000011 magnetization -0.0137614
augmentation part 200.1585903 magnetization -0.0053146
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.442911 electrons x Angstroem
Tr[quadrupol] -14408.153881
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005739 eV
added-field ion interaction 40.918914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22190E-02 rms(broyden)= 0.22185E-02
rms(prec ) = 0.25179E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5472
24.2398 12.0457 2.8453 2.5696 1.8440 1.8440 1.4171 1.4171 1.6383 1.1682
1.1682 1.1244 0.8111 0.8111 0.9069 0.7030 0.7030 0.1048 0.5947 0.5428
0.5428 0.4998 0.4998 0.3925 0.3618 0.1973 0.1912 0.1668 0.1728 0.1722
0.1684 0.3389 0.3240 0.3152 0.3152 0.2908 0.2821 0.2682 0.2541 0.2403
0.2427 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.56540040
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401539.60275598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10950774
PAW double counting = 62047.13458543 -60426.49247645
entropy T*S EENTRO = 0.00143456
eigenvalues EBANDS = -2726.89907822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39067174 eV
energy without entropy = -415.39210631 energy(sigma->0) = -415.39114993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6696
total energy-change (2. order) :-0.4685592E-03 (-0.1362175E-05)
number of electron 674.0000011 magnetization 0.0055213
augmentation part 200.1585081 magnetization 0.0109126
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.441073 electrons x Angstroem
Tr[quadrupol] -14408.225208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005691 eV
added-field ion interaction 42.065093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27712E-02 rms(broyden)= 0.27709E-02
rms(prec ) = 0.36863E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5505
24.1696 12.2323 3.1322 2.6182 2.1648 1.4265 1.4265 1.7445 1.7445 1.1645
1.1645 1.1244 1.1244 0.8156 0.8156 0.8573 0.7044 0.7044 0.5800 0.5436
0.5436 0.5237 0.0888 0.3912 0.3729 0.3453 0.3453 0.1668 0.1684 0.1723
0.1723 0.1911 0.1976 0.3187 0.3187 0.2977 0.2812 0.2703 0.2617 0.2420
0.2420 0.2548 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.71162680
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401539.84920884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11012033
PAW double counting = 62046.90997116 -60426.26854879
entropy T*S EENTRO = 0.00142433
eigenvalues EBANDS = -2727.79923607
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39114030 eV
energy without entropy = -415.39256463 energy(sigma->0) = -415.39161508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7071
total energy-change (2. order) :-0.8559059E-03 (-0.2277588E-05)
number of electron 674.0000011 magnetization 0.0032281
augmentation part 200.1589001 magnetization 0.0043472
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.439438 electrons x Angstroem
Tr[quadrupol] -14408.302644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005649 eV
added-field ion interaction 43.220280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12984E-02 rms(broyden)= 0.12976E-02
rms(prec ) = 0.14377E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5499
24.1657 12.2386 3.6934 2.5554 2.2072 1.4392 1.4392 1.7503 1.7503 1.3422
1.3422 1.1655 1.1655 0.8029 0.8029 0.8599 0.7025 0.7025 0.6086 0.5938
0.5477 0.5477 0.4710 0.0885 0.3906 0.3703 0.3456 0.1668 0.1684 0.1723
0.1723 0.1911 0.1975 0.3212 0.3212 0.3079 0.2931 0.2781 0.2689 0.2621
0.2556 0.2421 0.2421 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.86685637
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401540.16182561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11037976
PAW double counting = 62046.44365603 -60425.80176572
entropy T*S EENTRO = 0.00142571
eigenvalues EBANDS = -2728.64343352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39199621 eV
energy without entropy = -415.39342192 energy(sigma->0) = -415.39247144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6168
total energy-change (2. order) :-0.2391342E-03 (-0.4329812E-06)
number of electron 674.0000011 magnetization -0.0048369
augmentation part 200.1588573 magnetization -0.0034712
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.438333 electrons x Angstroem
Tr[quadrupol] -14408.308959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005621 eV
added-field ion interaction 43.111591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11964E-02 rms(broyden)= 0.11959E-02
rms(prec ) = 0.14273E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4562
19.3392 10.6004 3.7902 2.5071 1.8187 1.8187 2.0871 1.4945 1.3847 1.3847
0.9064 0.9064 0.8166 0.8166 0.7590 0.6102 0.6102 0.5250 0.5250 0.4691
0.1329 0.3815 0.3815 0.3482 0.3387 0.1668 0.1683 0.1715 0.1727 0.1913
0.2037 0.3151 0.3029 0.2956 0.2399 0.2399 0.2690 0.2623 0.2504 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.75819585
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401540.38852506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11054699
PAW double counting = 62046.34263859 -60425.70123528
entropy T*S EENTRO = 0.00142176
eigenvalues EBANDS = -2728.30798897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39223534 eV
energy without entropy = -415.39365711 energy(sigma->0) = -415.39270926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6236
total energy-change (2. order) :-0.1110464E-03 (-0.3372263E-06)
number of electron 674.0000011 magnetization -0.0061225
augmentation part 200.1587631 magnetization -0.0029825
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.437331 electrons x Angstroem
Tr[quadrupol] -14408.316598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005595 eV
added-field ion interaction 43.013018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10764E-02 rms(broyden)= 0.10759E-02
rms(prec ) = 0.14439E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4461
19.4117 10.6557 3.8926 2.4884 1.8155 1.8155 2.0875 1.8147 1.3344 1.3344
0.8502 0.8502 0.8415 0.7709 0.7709 0.7385 0.5976 0.5976 0.5730 0.5730
0.4576 0.3869 0.3758 0.1416 0.3424 0.3219 0.1668 0.1684 0.1709 0.1726
0.1909 0.2034 0.3008 0.2971 0.2871 0.2345 0.2345 0.2684 0.2464 0.2551
0.2516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.65964794
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401540.63583265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11073504
PAW double counting = 62046.39117937 -60425.75060524
entropy T*S EENTRO = 0.00141983
eigenvalues EBANDS = -2727.96160145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39234639 eV
energy without entropy = -415.39376622 energy(sigma->0) = -415.39281966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4437
total energy-change (2. order) :-0.2080441E-03 (-0.1666712E-06)
number of electron 674.0000011 magnetization -0.0083605
augmentation part 200.1587244 magnetization -0.0050524
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.436855 electrons x Angstroem
Tr[quadrupol] -14408.322286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005583 eV
added-field ion interaction 42.966280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67170E-03 rms(broyden)= 0.67084E-03
rms(prec ) = 0.71754E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4434
19.4464 10.9726 3.9695 2.4887 1.7832 1.7832 1.9802 1.9802 1.3591 1.3591
0.9341 0.9341 0.9220 0.8945 0.7746 0.7746 0.6365 0.6365 0.5513 0.5513
0.4539 0.4539 0.1298 0.3854 0.3719 0.3421 0.1668 0.1684 0.1710 0.1720
0.1906 0.2011 0.3230 0.2344 0.2344 0.3034 0.2977 0.2759 0.2681 0.2464
0.2499 0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.61292265
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401540.80026411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11110876
PAW double counting = 62046.41866214 -60425.77817591
entropy T*S EENTRO = 0.00142647
eigenvalues EBANDS = -2727.75094522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39255443 eV
energy without entropy = -415.39398090 energy(sigma->0) = -415.39302992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5421
total energy-change (2. order) :-0.1756341E-03 (-0.2233663E-06)
number of electron 674.0000011 magnetization -0.0067541
augmentation part 200.1587207 magnetization -0.0032872
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.437164 electrons x Angstroem
Tr[quadrupol] -14407.468208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005591 eV
added-field ion interaction 26.040312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11400E-02 rms(broyden)= 0.11395E-02
rms(prec ) = 0.15170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4339
19.4206 11.1202 3.9939 2.4859 1.7740 1.7740 1.9928 1.9928 1.3351 1.3351
1.3049 0.9810 0.9810 0.8781 0.7747 0.7747 0.6427 0.6427 0.5925 0.5345
0.5345 0.4792 0.1080 0.3856 0.3721 0.3533 0.3374 0.3216 0.1667 0.1683
0.1713 0.1721 0.1913 0.2004 0.3026 0.2733 0.2669 0.2384 0.2384 0.2464
0.2496 0.2496 0.2974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.68694685
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401540.94045068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11139271
PAW double counting = 62046.45766558 -60425.81783017
entropy T*S EENTRO = 0.00143174
eigenvalues EBANDS = -2710.68459687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39273007 eV
energy without entropy = -415.39416181 energy(sigma->0) = -415.39320731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3916
total energy-change (2. order) :-0.4698033E-04 (-0.1259960E-06)
number of electron 674.0000011 magnetization -0.0040557
augmentation part 200.1586118 magnetization -0.0012187
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.436228 electrons x Angstroem
Tr[quadrupol] -14407.008779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005567 eV
added-field ion interaction 16.873757 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60662E-03 rms(broyden)= 0.60561E-03
rms(prec ) = 0.75635E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4264
19.3983 11.1594 4.1774 2.4915 1.8130 1.8130 2.0815 2.0334 1.5393 1.3308
1.3308 0.9584 0.9584 0.9159 0.8065 0.8065 0.6679 0.6679 0.6067 0.5209
0.5209 0.4808 0.0803 0.4150 0.3723 0.3723 0.3494 0.3358 0.1667 0.1683
0.1713 0.1724 0.1912 0.1993 0.3195 0.3026 0.2972 0.2738 0.2662 0.2402
0.2402 0.2463 0.2507 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.52041535
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401541.04378187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11160275
PAW double counting = 62046.50279607 -60425.86359924
entropy T*S EENTRO = 0.00142529
eigenvalues EBANDS = -2701.41434617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39277705 eV
energy without entropy = -415.39420234 energy(sigma->0) = -415.39325214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4302
total energy-change (2. order) :-0.7888886E-04 (-0.1336943E-06)
number of electron 674.0000011 magnetization 0.0039456
augmentation part 200.1585174 magnetization 0.0059545
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.435457 electrons x Angstroem
Tr[quadrupol] -14406.815214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005547 eV
added-field ion interaction 12.946218 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66179E-03 rms(broyden)= 0.66094E-03
rms(prec ) = 0.93642E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2602
13.0901 9.2444 4.1681 2.3495 1.8123 1.7722 1.3452 1.3452 1.1715 1.1453
1.1453 0.9620 0.9620 0.8148 0.7658 0.7658 0.5374 0.5374 0.5397 0.5397
0.5302 0.0673 0.3869 0.3654 0.3654 0.3489 0.1905 0.1728 0.1715 0.1680
0.1668 0.3203 0.3083 0.2966 0.2787 0.2700 0.2408 0.2452 0.2511 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.59289629
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401541.16905358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11191732
PAW double counting = 62046.52193332 -60425.88288857
entropy T*S EENTRO = 0.00142285
eigenvalues EBANDS = -2697.36179434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39285594 eV
energy without entropy = -415.39427879 energy(sigma->0) = -415.39333022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4975
total energy-change (2. order) :-0.4228528E-04 (-0.2374630E-06)
number of electron 674.0000011 magnetization -0.0003818
augmentation part 200.1584445 magnetization -0.0004455
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.435000 electrons x Angstroem
Tr[quadrupol] -14406.818467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005536 eV
added-field ion interaction 12.932639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44122E-03 rms(broyden)= 0.43997E-03
rms(prec ) = 0.60261E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2585
13.2281 9.3038 4.3307 2.3634 1.8924 1.8924 1.4447 1.4447 1.2004 0.9714
0.9714 0.9584 0.9584 0.8227 0.7176 0.7176 0.7523 0.7523 0.0614 0.5856
0.5181 0.5181 0.4333 0.1730 0.1714 0.1680 0.1668 0.1904 0.3865 0.3613
0.3613 0.3268 0.3181 0.3085 0.2967 0.2764 0.2704 0.2501 0.2487 0.2443
0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.57932909
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401541.28761283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11262567
PAW double counting = 62046.56024940 -60425.92117805
entropy T*S EENTRO = 0.00141875
eigenvalues EBANDS = -2697.23044102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39289822 eV
energy without entropy = -415.39431697 energy(sigma->0) = -415.39337114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2912
total energy-change (2. order) :-0.8415832E-04 (-0.4002833E-07)
number of electron 674.0000011 magnetization -0.0043946
augmentation part 200.1584948 magnetization -0.0036215
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.434772 electrons x Angstroem
Tr[quadrupol] -14406.819884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005530 eV
added-field ion interaction 12.925856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36780E-03 rms(broyden)= 0.36631E-03
rms(prec ) = 0.50576E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2559
13.1993 9.2330 4.4699 2.3599 1.9768 1.9768 1.5122 1.5122 1.1977 0.9746
0.9746 1.0370 1.0370 1.0681 0.7810 0.7810 0.7071 0.6506 0.6506 0.0585
0.5212 0.5212 0.4872 0.3867 0.1730 0.1715 0.1668 0.1679 0.1906 0.3604
0.3604 0.3472 0.3175 0.3105 0.2942 0.2855 0.2772 0.2685 0.2401 0.2432
0.2482 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.57255159
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401541.30846601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11255030
PAW double counting = 62046.49700234 -60425.85805056
entropy T*S EENTRO = 0.00142311
eigenvalues EBANDS = -2697.20270393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39298238 eV
energy without entropy = -415.39440549 energy(sigma->0) = -415.39345675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3739
total energy-change (2. order) :-0.1059313E-03 (-0.1029318E-06)
number of electron 674.0000011 magnetization -0.0032946
augmentation part 200.1585927 magnetization -0.0016835
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.434511 electrons x Angstroem
Tr[quadrupol] -14406.887446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005523 eV
added-field ion interaction 14.214503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33641E-03 rms(broyden)= 0.33476E-03
rms(prec ) = 0.35418E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2540
13.1967 9.2215 4.5496 2.5625 2.3454 1.9799 1.4482 1.4482 1.2335 1.2335
1.0806 1.0806 0.9320 0.9320 0.7855 0.7855 0.6849 0.6849 0.6246 0.5434
0.5434 0.0583 0.4991 0.4991 0.3830 0.3628 0.3525 0.1668 0.1679 0.1715
0.1730 0.1907 0.2138 0.3310 0.3113 0.3106 0.2966 0.2777 0.2693 0.2408
0.2534 0.2502 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.86120483
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401541.33765715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11246957
PAW double counting = 62046.43434210 -60425.79555946
entropy T*S EENTRO = 0.00142280
eigenvalues EBANDS = -2698.46202177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39308831 eV
energy without entropy = -415.39451111 energy(sigma->0) = -415.39356258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2917
total energy-change (2. order) :-0.3199109E-04 (-0.4205410E-07)
number of electron 674.0000011 magnetization -0.0019183
augmentation part 200.1585811 magnetization -0.0005994
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.434299 electrons x Angstroem
Tr[quadrupol] -14406.954362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005518 eV
added-field ion interaction 15.503361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24817E-03 rms(broyden)= 0.24596E-03
rms(prec ) = 0.25933E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2578
13.2973 9.4072 4.5891 2.7473 2.3629 2.0045 1.4603 1.4603 1.3937 1.1708
1.1708 1.2237 0.8546 0.8546 0.8034 0.8034 0.7264 0.7264 0.6180 0.6180
0.0584 0.5909 0.5009 0.5009 0.4419 0.3817 0.1668 0.1679 0.1715 0.1729
0.1906 0.1953 0.3635 0.3501 0.3363 0.3145 0.3106 0.2966 0.2777 0.2698
0.2408 0.2526 0.2502 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.15006794
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401541.37451426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11254705
PAW double counting = 62046.45885776 -60425.82021247
entropy T*S EENTRO = 0.00142388
eigenvalues EBANDS = -2699.71400097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39312030 eV
energy without entropy = -415.39454418 energy(sigma->0) = -415.39359493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2549
total energy-change (2. order) :-0.1937833E-04 (-0.2360714E-07)
number of electron 674.0000011 magnetization -0.0011270
augmentation part 200.1585718 magnetization -0.0001736
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.434226 electrons x Angstroem
Tr[quadrupol] -14407.020507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005516 eV
added-field ion interaction 16.796322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16534E-03 rms(broyden)= 0.16201E-03
rms(prec ) = 0.16562E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2182
12.5046 7.0274 4.5000 2.9099 2.3084 1.9406 1.4713 1.1666 1.0287 1.0287
1.0233 1.0233 0.8144 0.8144 0.5525 0.5525 0.6875 0.6875 0.0532 0.6233
0.5978 0.5322 0.3930 0.3895 0.1736 0.1667 0.1677 0.1920 0.1887 0.3598
0.3418 0.3235 0.2411 0.2458 0.2530 0.2628 0.3058 0.3037 0.2899 0.2802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.44303079
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401541.39182435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11261088
PAW double counting = 62046.48522276 -60425.84662757
entropy T*S EENTRO = 0.00142347
eigenvalues EBANDS = -2700.98968642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39313968 eV
energy without entropy = -415.39456315 energy(sigma->0) = -415.39361417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2732
total energy-change (2. order) :-0.3180907E-04 (-0.3107979E-07)
number of electron 674.0000011 magnetization -0.0014387
augmentation part 200.1585592 magnetization -0.0007964
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.434165 electrons x Angstroem
Tr[quadrupol] -14407.020860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005515 eV
added-field ion interaction 16.793970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12898E-03 rms(broyden)= 0.12467E-03
rms(prec ) = 0.14149E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2350
12.6876 7.4434 4.5634 3.2716 2.2855 1.9825 1.5785 1.2661 1.0356 1.0356
1.0314 1.0314 0.8180 0.8180 0.8046 0.5864 0.5864 0.6590 0.6590 0.0525
0.5994 0.5327 0.4754 0.3920 0.1736 0.1667 0.1677 0.1917 0.1890 0.3592
0.3530 0.3380 0.2411 0.2459 0.2532 0.2629 0.3196 0.3086 0.2992 0.2795
0.2900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.44068096
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401541.40732254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11266486
PAW double counting = 62046.49789451 -60425.85924836
entropy T*S EENTRO = 0.00142403
eigenvalues EBANDS = -2700.97197572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39317149 eV
energy without entropy = -415.39459552 energy(sigma->0) = -415.39364617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2889
total energy-change (2. order) :-0.3639238E-04 (-0.3846466E-07)
number of electron 674.0000011 magnetization -0.0005830
augmentation part 200.1585549 magnetization 0.0000160
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.434130 electrons x Angstroem
Tr[quadrupol] -14407.020887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005514 eV
added-field ion interaction 16.792606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13408E-03 rms(broyden)= 0.12995E-03
rms(prec ) = 0.15761E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2385
12.6951 7.5450 4.6367 3.5611 2.2527 2.0179 1.8724 1.3017 1.0441 1.0441
1.0466 1.0466 0.8403 0.8403 0.8438 0.5993 0.5993 0.6426 0.6426 0.0535
0.6154 0.5331 0.5331 0.4254 0.3888 0.1667 0.1677 0.1737 0.1915 0.1877
0.3591 0.3413 0.3257 0.2411 0.2460 0.2528 0.2629 0.3152 0.3040 0.2798
0.2909 0.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.43931734
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401541.41325600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11265570
PAW double counting = 62046.48849691 -60425.84975507
entropy T*S EENTRO = 0.00142356
eigenvalues EBANDS = -2700.96480110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39320788 eV
energy without entropy = -415.39463144 energy(sigma->0) = -415.39368240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2704
total energy-change (2. order) :-0.2513830E-04 (-0.2627333E-07)
number of electron 674.0000011 magnetization -0.0003101
augmentation part 200.1585374 magnetization 0.0000108
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.434119 electrons x Angstroem
Tr[quadrupol] -14407.020639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005513 eV
added-field ion interaction 16.792181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92979E-04 rms(broyden)= 0.86908E-04
rms(prec ) = 0.11499E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2469
12.7157 7.6011 4.8846 3.9294 2.2593 2.2593 1.9747 1.3273 0.9911 0.9911
1.0234 1.0234 0.8352 0.8352 0.8876 0.7561 0.7561 0.6685 0.5529 0.5529
0.0536 0.6042 0.5418 0.4879 0.3881 0.3788 0.1667 0.1677 0.1736 0.1917
0.1855 0.3590 0.3397 0.3218 0.3098 0.2987 0.2892 0.2796 0.2629 0.2411
0.2440 0.2536 0.2536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.43889280
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401541.41649402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11265539
PAW double counting = 62046.49813520 -60425.85930935
entropy T*S EENTRO = 0.00142330
eigenvalues EBANDS = -2700.96124712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39323302 eV
energy without entropy = -415.39465632 energy(sigma->0) = -415.39370745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2429
total energy-change (2. order) :-0.1572043E-04 (-0.1490726E-07)
number of electron 674.0000011 magnetization 0.0000167
augmentation part 200.1585340 magnetization 0.0002397
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.434135 electrons x Angstroem
Tr[quadrupol] -14406.954538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005514 eV
added-field ion interaction 15.497508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79572E-04 rms(broyden)= 0.72386E-04
rms(prec ) = 0.97545E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2530
12.7168 7.5840 5.3367 4.1387 2.3131 2.3131 1.9994 1.3995 1.2273 0.9960
0.9960 0.8595 0.8595 0.9071 0.9071 0.8924 0.7043 0.7043 0.5622 0.5622
0.0535 0.6064 0.5328 0.5328 0.4011 0.4011 0.1917 0.1667 0.1677 0.1736
0.1751 0.3591 0.3398 0.3398 0.2220 0.3129 0.3109 0.2936 0.2895 0.2796
0.2627 0.2412 0.2529 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.14421919
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401541.41154842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11262517
PAW double counting = 62046.50434608 -60425.86550020
entropy T*S EENTRO = 0.00142281
eigenvalues EBANDS = -2699.67152414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39324874 eV
energy without entropy = -415.39467155 energy(sigma->0) = -415.39372301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2436
total energy-change (2. order) :-0.1213593E-04 (-0.1441479E-07)
number of electron 674.0000011 magnetization -0.0001881
augmentation part 200.1585310 magnetization -0.0000809
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.434148 electrons x Angstroem
Tr[quadrupol] -14406.888351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005514 eV
added-field ion interaction 14.202642 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59706E-04 rms(broyden)= 0.49728E-04
rms(prec ) = 0.61714E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1265
11.0239 4.7234 4.0972 2.7072 2.0203 2.0203 1.5148 1.2883 1.2883 1.0388
1.0388 1.1758 0.9409 0.8114 0.7932 0.7932 0.6372 0.6345 0.0517 0.5691
0.5249 0.4864 0.4088 0.4009 0.3656 0.1664 0.1677 0.1739 0.1777 0.1866
0.3440 0.3204 0.3054 0.2962 0.2400 0.2469 0.2530 0.2719 0.2752 0.2796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.84935323
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401541.40405155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11258358
PAW double counting = 62046.51206363 -60425.87323289
entropy T*S EENTRO = 0.00142316
eigenvalues EBANDS = -2698.38411081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39326088 eV
energy without entropy = -415.39468403 energy(sigma->0) = -415.39373526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2309
total energy-change (2. order) :-0.9287709E-05 (-0.1084481E-07)
number of electron 674.0000011 magnetization -0.0001881
augmentation part 200.1585310 magnetization -0.0000809
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.434151 electrons x Angstroem
Tr[quadrupol] -14406.690918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005514 eV
added-field ion interaction 10.316711 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.96342268
Ewald energy TEWEN = 351778.84207746
-Hartree energ DENC = -401541.39700634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11253950
PAW double counting = 62046.50952826 -60425.87073458
entropy T*S EENTRO = 0.00142257
eigenvalues EBANDS = -2694.50515302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39327016 eV
energy without entropy = -415.39469273 energy(sigma->0) = -415.39374435
--------------------------------------------------------------------------------------------------------
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 -74.1260 2 -74.1240 3 -74.1274 4 -74.1220 5 -74.1222
6 -74.1074 7 -74.1241 8 -74.1209 9 -74.1123 10 -74.1223
11 -74.1258 12 -74.1243 13 -74.1111 14 -74.1228 15 -74.1214
16 -74.1097 17 -74.6344 18 -74.6233 19 -74.6307 20 -74.6138
21 -74.6286 22 -74.6151 23 -74.6225 24 -74.6094 25 -74.6290
26 -74.6290 27 -74.6154 28 -74.6091 29 -74.6448 30 -74.6408
31 -74.6051 32 -74.6384 33 -74.5963 34 -74.5735 35 -74.6404
36 -74.6045 37 -74.5979 38 -74.6048 39 -74.6056 40 -74.6031
41 -74.6014 42 -74.6025 43 -74.5991 44 -74.6044 45 -74.6023
46 -74.6098 47 -74.6051 48 -74.5997 49 -74.1235 50 -74.0758
51 -74.3289 52 -74.0883 53 -74.0548 54 -74.0950 55 -74.0712
56 -74.1102 57 -74.0754 58 -74.0750 59 -74.0907 60 -74.1037
61 -74.1043 62 -74.0906 63 -74.1099 64 -74.1041 65 -40.4101
66 -41.4452 67 -40.5150 68 -40.7168 69 -78.7753 70 -77.2624
71 -75.5124 72 -75.0933 73 -94.1500
E-fermi : -0.4370 XC(G=0): -5.1454 alpha+bet : -5.3685
Fermi energy: -0.4369553813
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6348 1.00000
2 -21.8186 1.00000
3 -21.4887 1.00000
4 -19.5863 1.00000
5 -11.6701 1.00000
6 -10.0606 1.00000
7 -9.5654 1.00000
8 -9.4046 1.00000
9 -8.7069 1.00000
10 -8.2343 1.00000
11 -8.2247 1.00000
12 -8.2240 1.00000
13 -8.2212 1.00000
14 -8.2183 1.00000
15 -8.2135 1.00000
16 -8.1358 1.00000
17 -7.5829 1.00000
18 -7.5317 1.00000
19 -7.3298 1.00000
20 -7.2898 1.00000
21 -7.2870 1.00000
22 -7.2432 1.00000
23 -7.1466 1.00000
24 -7.1446 1.00000
25 -7.1434 1.00000
26 -7.1371 1.00000
27 -7.1353 1.00000
28 -7.1344 1.00000
29 -7.1326 1.00000
30 -7.1308 1.00000
31 -6.9903 1.00000
32 -6.6843 1.00000
33 -6.6826 1.00000
34 -6.6773 1.00000
35 -6.4154 1.00000
36 -6.3887 1.00000
37 -6.3880 1.00000
38 -6.3837 1.00000
39 -6.3784 1.00000
40 -6.3765 1.00000
41 -6.3759 1.00000
42 -6.3729 1.00000
43 -6.3724 1.00000
44 -6.3708 1.00000
45 -6.3706 1.00000
46 -6.3694 1.00000
47 -6.3683 1.00000
48 -6.3678 1.00000
49 -6.3670 1.00000
50 -6.3043 1.00000
51 -6.2830 1.00000
52 -6.2782 1.00000
53 -6.2625 1.00000
54 -6.2323 1.00000
55 -6.2227 1.00000
56 -6.2192 1.00000
57 -6.2177 1.00000
58 -6.2129 1.00000
59 -6.1750 1.00000
60 -6.0231 1.00000
61 -6.0184 1.00000
62 -6.0162 1.00000
63 -6.0135 1.00000
64 -6.0076 1.00000
65 -5.9739 1.00000
66 -5.8976 1.00000
67 -5.8959 1.00000
68 -5.8932 1.00000
69 -5.8901 1.00000
70 -5.8893 1.00000
71 -5.8728 1.00000
72 -5.6024 1.00000
73 -5.5492 1.00000
74 -5.5471 1.00000
75 -5.5458 1.00000
76 -5.5447 1.00000
77 -5.5418 1.00000
78 -5.5393 1.00000
79 -5.4746 1.00000
80 -5.4624 1.00000
81 -5.4568 1.00000
82 -5.3963 1.00000
83 -5.3918 1.00000
84 -5.3901 1.00000
85 -5.3893 1.00000
86 -5.3888 1.00000
87 -5.3772 1.00000
88 -5.3556 1.00000
89 -5.3517 1.00000
90 -5.3477 1.00000
91 -5.3464 1.00000
92 -5.3420 1.00000
93 -5.3409 1.00000
94 -5.3355 1.00000
95 -4.9794 1.00000
96 -4.9545 1.00000
97 -4.9447 1.00000
98 -4.9400 1.00000
99 -4.9391 1.00000
100 -4.9333 1.00000
101 -4.9004 1.00000
102 -4.8853 1.00000
103 -4.8844 1.00000
104 -4.8800 1.00000
105 -4.8787 1.00000
106 -4.8766 1.00000
107 -4.8743 1.00000
108 -4.8740 1.00000
109 -4.8705 1.00000
110 -4.8696 1.00000
111 -4.8685 1.00000
112 -4.8660 1.00000
113 -4.7523 1.00000
114 -4.7367 1.00000
115 -4.7334 1.00000
116 -4.7305 1.00000
117 -4.7291 1.00000
118 -4.7233 1.00000
119 -4.6322 1.00000
120 -4.4590 1.00000
121 -4.4507 1.00000
122 -4.4473 1.00000
123 -4.4412 1.00000
124 -4.4399 1.00000
125 -4.4376 1.00000
126 -4.4347 1.00000
127 -4.4326 1.00000
128 -4.3549 1.00000
129 -4.3490 1.00000
130 -4.3421 1.00000
131 -4.3079 1.00000
132 -4.3012 1.00000
133 -4.2938 1.00000
134 -4.2820 1.00000
135 -4.2799 1.00000
136 -4.2771 1.00000
137 -4.2768 1.00000
138 -4.2526 1.00000
139 -4.1368 1.00000
140 -4.1321 1.00000
141 -4.1297 1.00000
142 -4.1259 1.00000
143 -4.1235 1.00000
144 -4.1184 1.00000
145 -4.1163 1.00000
146 -4.1140 1.00000
147 -4.0878 1.00000
148 -4.0057 1.00000
149 -4.0038 1.00000
150 -3.9082 1.00000
151 -3.9058 1.00000
152 -3.9025 1.00000
153 -3.9012 1.00000
154 -3.8953 1.00000
155 -3.8880 1.00000
156 -3.8228 1.00000
157 -3.8154 1.00000
158 -3.8134 1.00000
159 -3.6627 1.00000
160 -3.6552 1.00000
161 -3.6515 1.00000
162 -3.6509 1.00000
163 -3.6486 1.00000
164 -3.6406 1.00000
165 -3.5746 1.00000
166 -3.5598 1.00000
167 -3.5590 1.00000
168 -3.5549 1.00000
169 -3.5534 1.00000
170 -3.5392 1.00000
171 -3.5373 1.00000
172 -3.5326 1.00000
173 -3.4935 1.00000
174 -3.4837 1.00000
175 -3.4734 1.00000
176 -3.4727 1.00000
177 -3.4622 1.00000
178 -3.4603 1.00000
179 -3.4599 1.00000
180 -3.4576 1.00000
181 -3.4550 1.00000
182 -3.4534 1.00000
183 -3.4516 1.00000
184 -3.4501 1.00000
185 -3.4486 1.00000
186 -3.4456 1.00000
187 -3.4410 1.00000
188 -3.4395 1.00000
189 -3.4385 1.00000
190 -3.4354 1.00000
191 -3.4335 1.00000
192 -3.4282 1.00000
193 -3.3688 1.00000
194 -3.3255 1.00000
195 -3.3128 1.00000
196 -3.3082 1.00000
197 -3.3053 1.00000
198 -3.3037 1.00000
199 -3.2790 1.00000
200 -3.2583 1.00000
201 -3.2545 1.00000
202 -3.2467 1.00000
203 -3.2369 1.00000
204 -3.2340 1.00000
205 -3.1978 1.00000
206 -3.1833 1.00000
207 -3.1595 1.00000
208 -3.1579 1.00000
209 -3.1445 1.00000
210 -3.1356 1.00000
211 -3.1288 1.00000
212 -3.1176 1.00000
213 -3.1135 1.00000
214 -3.0904 1.00000
215 -2.9347 1.00000
216 -2.7558 1.00000
217 -2.7516 1.00000
218 -2.7499 1.00000
219 -2.7479 1.00000
220 -2.7478 1.00000
221 -2.7430 1.00000
222 -2.6768 1.00000
223 -2.6757 1.00000
224 -2.6736 1.00000
225 -2.6701 1.00000
226 -2.6699 1.00000
227 -2.6663 1.00000
228 -2.6444 1.00000
229 -2.6408 1.00000
230 -2.6384 1.00000
231 -2.5634 1.00000
232 -2.5557 1.00000
233 -2.5321 1.00000
234 -2.4908 1.00000
235 -2.4834 1.00000
236 -2.4789 1.00000
237 -2.4776 1.00000
238 -2.4765 1.00000
239 -2.4755 1.00000
240 -2.4681 1.00000
241 -2.3997 1.00000
242 -2.3822 1.00000
243 -2.3736 1.00000
244 -2.3718 1.00000
245 -2.3696 1.00000
246 -2.3593 1.00000
247 -2.2683 1.00000
248 -2.1115 1.00000
249 -2.1011 1.00000
250 -2.0988 1.00000
251 -2.0846 1.00000
252 -2.0832 1.00000
253 -2.0828 1.00000
254 -2.0347 1.00000
255 -2.0173 1.00000
256 -2.0126 1.00000
257 -1.9979 1.00000
258 -1.9926 1.00000
259 -1.9891 1.00000
260 -1.9874 1.00000
261 -1.9836 1.00000
262 -1.9572 1.00000
263 -1.9561 1.00000
264 -1.9533 1.00000
265 -1.9512 1.00000
266 -1.9505 1.00000
267 -1.9369 1.00000
268 -1.8073 1.00000
269 -1.7961 1.00000
270 -1.7942 1.00000
271 -1.7818 1.00000
272 -1.7698 1.00000
273 -1.7677 1.00000
274 -1.7461 1.00000
275 -1.7264 1.00000
276 -1.7077 1.00000
277 -1.7058 1.00000
278 -1.7015 1.00000
279 -1.6800 1.00000
280 -1.6619 1.00000
281 -1.6580 1.00000
282 -1.6534 1.00000
283 -1.6521 1.00000
284 -1.6491 1.00000
285 -1.6436 1.00000
286 -1.6399 1.00000
287 -1.5204 1.00000
288 -1.5141 1.00000
289 -1.5044 1.00000
290 -1.5027 1.00000
291 -1.4984 1.00000
292 -1.4978 1.00000
293 -1.4716 1.00000
294 -1.3974 1.00000
295 -1.3875 1.00000
296 -1.3840 1.00000
297 -1.2138 1.00000
298 -1.2048 1.00000
299 -1.1864 1.00000
300 -1.0105 1.00000
301 -0.9982 1.00000
302 -0.9780 1.00000
303 -0.9765 1.00000
304 -0.9713 1.00000
305 -0.9699 1.00000
306 -0.9653 1.00000
307 -0.9199 1.00000
308 -0.9182 1.00000
309 -0.7986 1.00000
310 -0.7874 1.00000
311 -0.7718 1.00000
312 -0.7714 1.00000
313 -0.7653 1.00000
314 -0.7368 1.00000
315 -0.7064 1.00000
316 -0.6647 1.00000
317 -0.6638 1.00000
318 -0.6015 1.00002
319 -0.5737 1.00038
320 -0.5674 1.00070
321 -0.5660 1.00080
322 -0.4660 0.91171
323 -0.4565 0.80448
324 -0.4102 0.11085
325 -0.4075 0.08485
326 -0.3977 0.01370
327 -0.3952 0.00170
328 -0.3945 -0.00148
329 -0.3927 -0.00866
330 -0.3907 -0.01543
331 -0.3887 -0.02107
332 -0.3874 -0.02418
333 -0.3866 -0.02583
334 -0.3839 -0.03030
335 -0.3700 -0.03372
336 -0.3475 -0.01487
337 -0.3453 -0.01322
338 -0.3424 -0.01119
339 -0.2004 -0.00000
340 -0.1881 -0.00000
341 -0.1729 -0.00000
342 -0.1688 -0.00000
343 -0.1654 -0.00000
344 -0.1645 -0.00000
345 -0.1616 -0.00000
346 -0.1603 -0.00000
347 -0.1436 -0.00000
348 -0.1420 -0.00000
349 -0.1376 -0.00000
350 -0.1344 -0.00000
351 -0.1329 -0.00000
352 -0.1296 -0.00000
353 -0.0089 -0.00000
354 0.1291 -0.00000
355 0.1307 -0.00000
356 0.1335 -0.00000
357 0.1575 -0.00000
358 0.1587 -0.00000
359 0.1682 -0.00000
360 0.2505 -0.00000
361 0.4926 -0.00000
362 0.5052 -0.00000
363 0.5509 -0.00000
364 1.6161 0.00000
365 1.6178 0.00000
366 1.6196 0.00000
367 1.6213 0.00000
368 1.6227 0.00000
369 1.6239 0.00000
370 1.7913 0.00000
371 1.8770 0.00000
372 1.9272 0.00000
373 1.9485 0.00000
374 1.9550 0.00000
375 1.9620 0.00000
376 1.9699 0.00000
377 1.9776 0.00000
378 2.0951 0.00000
379 2.1332 0.00000
380 2.1425 0.00000
381 2.1497 0.00000
382 2.1582 0.00000
383 2.1642 0.00000
384 2.2067 0.00000
385 2.2872 0.00000
386 2.2947 0.00000
387 2.3209 0.00000
388 2.6312 0.00000
389 2.6360 0.00000
390 2.6448 0.00000
391 3.0013 0.00000
392 3.0611 0.00000
393 3.2642 0.00000
394 3.2725 0.00000
395 3.2876 0.00000
396 3.3278 0.00000
397 3.3670 0.00000
398 3.3924 0.00000
399 4.1412 0.00000
400 4.1624 0.00000
401 4.2786 0.00000
402 4.2946 0.00000
403 4.3744 0.00000
404 4.5127 0.00000
405 4.9882 0.00000
406 5.0601 0.00000
407 5.0938 0.00000
408 5.1127 0.00000
409 5.1525 0.00000
410 5.1578 0.00000
411 5.1928 0.00000
412 5.2878 0.00000
413 5.4912 0.00000
414 5.5363 0.00000
415 5.6214 0.00000
416 5.6459 0.00000
417 5.6639 0.00000
418 5.7488 0.00000
419 5.7763 0.00000
420 5.8157 0.00000
421 5.9228 0.00000
422 6.0313 0.00000
423 6.1462 0.00000
424 6.1738 0.00000
425 6.2095 0.00000
426 6.2260 0.00000
427 6.2932 0.00000
428 6.3275 0.00000
429 6.3800 0.00000
430 6.5741 0.00000
431 6.6584 0.00000
432 6.7388 0.00000
433 6.7889 0.00000
434 6.8390 0.00000
435 6.8601 0.00000
436 6.9034 0.00000
437 6.9301 0.00000
438 6.9426 0.00000
439 6.9662 0.00000
440 6.9847 0.00000
441 7.1364 0.00000
442 7.1538 0.00000
443 7.2615 0.00000
444 7.3675 0.00000
445 7.4531 0.00000
446 7.5446 0.00000
447 7.6171 0.00000
448 7.6463 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.6347 1.00000
2 -21.8185 1.00000
3 -21.4886 1.00000
4 -19.5862 1.00000
5 -11.6699 1.00000
6 -9.8173 1.00000
7 -9.5653 1.00000
8 -9.4047 1.00000
9 -9.1368 1.00000
10 -8.5288 1.00000
11 -8.5268 1.00000
12 -8.4684 1.00000
13 -8.1468 1.00000
14 -7.8266 1.00000
15 -7.6406 1.00000
16 -7.6351 1.00000
17 -7.5078 1.00000
18 -7.3569 1.00000
19 -7.3304 1.00000
20 -7.3021 1.00000
21 -7.2974 1.00000
22 -7.2959 1.00000
23 -7.1533 1.00000
24 -7.1189 1.00000
25 -7.0749 1.00000
26 -7.0533 1.00000
27 -6.9602 1.00000
28 -6.9584 1.00000
29 -6.9207 1.00000
30 -6.8954 1.00000
31 -6.8896 1.00000
32 -6.7960 1.00000
33 -6.7842 1.00000
34 -6.7539 1.00000
35 -6.6792 1.00000
36 -6.6749 1.00000
37 -6.6629 1.00000
38 -6.5706 1.00000
39 -6.5592 1.00000
40 -6.5563 1.00000
41 -6.5362 1.00000
42 -6.5325 1.00000
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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) -37.72282
E6 (eV) : -19.9389
E8 (eV) : -17.7839
% 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 387369.26439386475.52128************ -321.92527 198.30500 194.75447
Hartree397433.19257396757.35468************ -174.98306 131.44607 195.32585
E(xc) -2991.22570 -2991.87936 -3010.23160 -0.59742 0.28631 -0.05502
Local ************************802545.17730 471.96966 -320.30535 -394.48107
n-local 313.01353 310.54868 246.54720 -0.91893 0.91770 -2.34027
augment 3335.99079 3337.20839 3449.71647 1.24909 -1.37261 0.58891
Kinetic 9857.27563 9863.83802 10166.81472 28.96306 -12.68246 9.33556
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67638 -39.54377 -26.64311 -0.01922 0.01456 -0.04598
-------------------------------------------------------------------------------------
Total -62.02599 -69.65628 9.62765 3.73790 -3.39078 3.08245
in kB -32.13300 -36.08592 4.98767 1.93645 -1.75662 1.59688
external pressure = -21.08 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.577E+00 0.440E+00 0.287E+04 -.550E+00 -.439E+00 -.287E+04 -.206E-01 -.679E-02 -.117E+01 0.105E-04 -.155E-03 0.322E-03
0.745E+00 0.238E+00 0.287E+04 -.751E+00 -.237E+00 -.287E+04 0.341E-02 -.105E-02 -.112E+01 -.280E-03 0.902E-04 0.263E-03
0.571E+00 -.387E+00 0.106E+04 -.574E+00 0.371E+00 -.106E+04 -.300E-02 -.799E-02 -.242E+00 -.144E-04 0.940E-05 0.307E-03
-.205E+01 -.330E+00 0.106E+04 0.207E+01 0.339E+00 -.106E+04 -.966E-02 -.876E-02 -.231E+00 0.166E-03 -.290E-03 0.523E-03
-.184E+01 -.188E+01 0.106E+04 0.183E+01 0.189E+01 -.106E+04 0.915E-02 -.171E-01 -.196E+00 -.428E-05 0.156E-03 0.521E-03
0.203E+01 0.763E+00 0.106E+04 -.202E+01 -.765E+00 -.106E+04 0.416E-01 -.255E-01 -.119E+00 -.853E-04 -.320E-03 0.639E-03
0.546E+00 0.158E+01 0.106E+04 -.577E+00 -.156E+01 -.106E+04 0.118E-01 -.269E-01 -.232E+00 -.922E-04 0.151E-03 0.817E-03
0.294E+01 0.202E+01 0.106E+04 -.294E+01 -.200E+01 -.106E+04 -.752E-02 0.226E-01 -.131E+00 -.219E-03 -.787E-04 0.116E-02
-.169E+00 -.788E+00 0.106E+04 0.184E+00 0.823E+00 -.105E+04 0.145E-02 -.341E-01 -.241E+00 -.161E-03 0.298E-03 0.982E-03
-.160E+01 0.129E+00 0.105E+04 0.169E+01 -.708E-01 -.105E+04 -.126E-01 -.200E-01 -.249E+00 0.135E-04 -.155E-03 0.954E-03
-.223E+01 -.950E+00 0.106E+04 0.222E+01 0.982E+00 -.106E+04 0.808E-02 -.196E-01 -.235E+00 0.368E-04 -.160E-03 0.795E-03
-.649E+00 -.322E+01 0.106E+04 0.654E+00 0.321E+01 -.106E+04 0.392E-03 0.447E-02 -.239E+00 -.218E-04 0.264E-03 0.735E-03
0.226E+01 -.814E-01 0.106E+04 -.228E+01 0.757E-01 -.106E+04 -.236E-01 -.149E-01 -.135E+00 -.118E-03 -.184E-03 0.933E-03
0.185E+01 -.673E+00 0.106E+04 -.185E+01 0.642E+00 -.106E+04 0.349E-02 -.325E-01 -.213E+00 0.408E-04 0.124E-03 0.505E-03
-.274E+01 0.222E+01 0.106E+04 0.274E+01 -.221E+01 -.106E+04 0.171E-01 -.315E-01 -.264E+00 0.217E-03 -.176E-03 0.865E-03
-.181E+00 0.130E+01 0.106E+04 0.172E+00 -.128E+01 -.106E+04 0.182E-01 -.124E-01 -.242E+00 0.113E-03 0.179E-03 0.589E-03
0.124E+01 0.284E+01 0.106E+04 -.130E+01 -.281E+01 -.106E+04 0.452E-02 -.113E-01 -.239E+00 -.119E-04 -.106E-03 0.109E-02
-.298E+00 -.113E+01 0.106E+04 0.317E+00 0.114E+01 -.106E+04 -.130E-01 -.961E-02 -.244E+00 0.141E-03 0.287E-03 0.811E-03
0.506E+01 0.146E+02 -.756E+03 -.520E+01 -.144E+02 0.756E+03 0.127E+00 -.115E+00 0.150E+00 -.834E-04 -.252E-03 0.993E-03
0.131E+02 -.896E+01 -.765E+03 -.131E+02 0.891E+01 0.765E+03 -.343E-01 0.941E-01 0.214E+00 0.160E-03 -.484E-03 0.787E-03
0.138E+02 0.922E+01 -.782E+03 -.135E+02 -.905E+01 0.782E+03 -.223E+00 -.150E+00 0.124E+00 0.138E-03 -.435E-03 0.700E-03
0.475E+01 -.380E+01 -.775E+03 -.473E+01 0.379E+01 0.774E+03 -.199E-01 0.741E-02 0.442E+00 0.844E-04 -.399E-03 0.642E-03
-.145E+00 0.137E+02 -.773E+03 0.190E+00 -.136E+02 0.773E+03 -.470E-01 -.277E-01 0.507E+00 -.206E-03 0.458E-03 0.869E-03
-.117E+01 -.218E+01 -.784E+03 0.118E+01 0.218E+01 0.784E+03 -.522E-02 0.821E-02 0.467E+00 -.174E-03 0.401E-03 0.739E-03
0.419E+01 0.906E+01 -.777E+03 -.418E+01 -.906E+01 0.777E+03 0.617E-03 0.697E-02 0.449E+00 -.125E-03 0.387E-03 0.823E-03
0.563E+01 -.534E+01 -.777E+03 -.559E+01 0.534E+01 0.776E+03 -.339E-01 0.171E-02 0.514E+00 0.350E-04 0.219E-03 0.650E-03
-.123E+02 -.750E+01 -.770E+03 0.123E+02 0.749E+01 0.770E+03 0.275E-01 0.241E-02 0.448E+00 -.139E-03 -.248E-03 0.751E-03
-.117E+02 0.106E+02 -.752E+03 0.117E+02 -.106E+02 0.751E+03 0.872E-02 0.315E-01 0.539E+00 -.173E-03 -.210E-03 0.897E-03
-.546E+01 -.114E+02 -.746E+03 0.543E+01 0.114E+02 0.746E+03 0.354E-01 0.460E-02 0.346E+00 -.105E-03 -.308E-03 0.879E-03
-.621E+01 0.468E+01 -.774E+03 0.621E+01 -.471E+01 0.774E+03 -.910E-02 0.331E-01 0.522E+00 0.123E-03 -.400E-03 0.596E-03
-.582E+01 -.111E+02 -.777E+03 0.581E+01 0.111E+02 0.777E+03 -.160E-02 0.358E-01 0.453E+00 -.975E-04 0.410E-03 0.677E-03
-.479E-01 -.112E+00 -.781E+03 0.978E-02 0.131E+00 0.780E+03 0.401E-01 -.201E-01 0.513E+00 0.162E-03 0.264E-03 0.522E-03
0.126E+01 -.151E+02 -.770E+03 -.131E+01 0.151E+02 0.770E+03 0.462E-01 0.139E-01 0.513E+00 0.238E-03 0.250E-03 0.563E-03
-.411E+01 0.444E+01 -.784E+03 0.409E+01 -.443E+01 0.784E+03 0.104E-01 -.371E-02 0.395E+00 0.170E-03 0.344E-03 0.566E-03
-.240E+02 0.361E+02 -.242E+04 0.245E+02 -.363E+02 0.242E+04 -.463E+00 0.173E+00 0.761E+00 -.162E-03 -.319E-03 0.579E-04
0.145E+02 0.741E+02 -.257E+04 -.144E+02 -.744E+02 0.257E+04 -.125E+00 0.305E+00 0.102E+01 -.766E-04 0.236E-03 -.127E-04
0.733E+02 0.490E+02 -.246E+04 -.737E+02 -.496E+02 0.245E+04 0.405E+00 0.695E+00 0.251E+01 0.196E-03 -.391E-03 0.383E-04
-.263E+02 0.599E+02 -.259E+04 0.263E+02 -.599E+02 0.259E+04 -.300E-02 0.484E-01 0.670E+00 -.263E-03 0.273E-03 0.574E-04
0.130E+02 -.894E+02 -.251E+04 -.127E+02 0.900E+02 0.251E+04 -.163E+00 -.536E+00 0.946E+00 0.947E-04 -.330E-03 0.222E-03
0.646E+01 -.239E+02 -.262E+04 -.649E+01 0.239E+02 0.262E+04 0.471E-01 -.269E-01 0.955E+00 0.180E-04 0.205E-03 0.186E-03
0.493E+02 -.444E+02 -.258E+04 -.495E+02 0.447E+02 0.258E+04 0.175E+00 -.251E+00 0.833E+00 0.830E-04 -.217E-03 0.332E-03
0.453E+01 0.905E+01 -.263E+04 -.454E+01 -.907E+01 0.263E+04 0.130E-01 0.221E-01 0.972E+00 -.202E-03 0.393E-03 0.238E-03
0.247E+02 0.319E+02 -.261E+04 -.249E+02 -.322E+02 0.261E+04 0.147E+00 0.293E+00 0.114E+01 0.247E-03 0.116E-03 -.136E-03
0.231E+02 0.119E+02 -.260E+04 -.234E+02 -.119E+02 0.260E+04 0.327E+00 -.202E-02 0.113E+01 0.188E-03 -.321E-03 0.745E-04
-.142E+02 0.176E+02 -.263E+04 0.142E+02 -.176E+02 0.263E+04 -.570E-02 0.269E-02 0.996E+00 0.891E-04 0.117E-03 -.550E-04
-.639E+02 0.149E+02 -.256E+04 0.640E+02 -.149E+02 0.256E+04 -.896E-01 0.825E-03 0.811E+00 -.229E-03 -.262E-03 0.124E-03
-.784E+01 -.786E+01 -.263E+04 0.784E+01 0.779E+01 0.263E+04 0.389E-03 0.643E-01 0.101E+01 0.211E-04 0.418E-03 0.105E-03
-.474E+02 -.677E+02 -.255E+04 0.474E+02 0.676E+02 0.255E+04 -.449E-01 0.562E-01 0.409E+00 -.129E-03 -.134E-03 0.248E-03
-.318E+01 -.405E+02 -.262E+04 0.322E+01 0.405E+02 0.262E+04 -.631E-01 -.133E-01 0.994E+00 0.161E-03 0.220E-03 0.369E-04
-.183E+02 -.242E+02 -.262E+04 0.183E+02 0.242E+02 0.262E+04 0.280E-01 0.198E-02 0.101E+01 -.526E-04 0.279E-04 0.315E-03
-.302E+02 0.765E+02 -.267E+03 0.302E+02 -.764E+02 0.267E+03 -.156E+01 0.357E+01 0.101E+01 -.139E-04 -.288E-07 -.532E-04
-.415E+02 -.650E+02 -.241E+03 0.450E+02 0.707E+02 0.236E+03 -.300E+01 -.506E+01 0.489E+01 -.134E-04 -.162E-04 -.412E-04
-.409E+02 0.111E+02 -.316E+03 0.493E+02 -.120E+02 0.319E+03 -.782E+01 0.607E+00 -.245E+01 -.576E-07 -.954E-05 -.528E-04
0.407E+02 -.854E+02 -.326E+03 -.431E+02 0.931E+02 0.328E+03 0.208E+01 -.772E+01 -.199E+01 0.114E-04 -.211E-04 -.436E-04
0.900E+01 0.169E+02 -.160E+04 -.309E+02 -.204E+02 0.161E+04 0.215E+02 -.879E+00 -.158E+02 -.758E-04 -.574E-04 -.228E-03
0.155E+03 0.470E+02 -.185E+04 -.181E+03 -.794E+02 0.184E+04 0.253E+02 0.323E+02 0.911E+01 0.494E-04 -.766E-04 -.311E-03
-.349E+03 0.549E+02 -.154E+04 0.401E+03 -.607E+02 0.154E+04 -.495E+02 0.670E+01 0.706E+01 -.131E-03 -.403E-06 -.135E-03
0.156E+03 -.226E+03 -.154E+04 -.180E+03 0.256E+03 0.155E+04 0.269E+02 -.322E+02 -.131E+02 0.429E-04 -.114E-03 -.120E-03
0.825E+02 0.149E+03 -.163E+04 -.869E+02 -.162E+03 0.163E+04 0.599E+00 0.145E+02 -.524E+01 -.384E-04 -.213E-04 -.146E-03
-----------------------------------------------------------------------------------------------
-.147E+02 -.123E+02 0.159E+02 0.142E-13 -.256E-12 -.591E-11 0.147E+02 0.123E+02 -.159E+02 -.177E-03 -.293E-03 0.284E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05538 6.38740 0.01580 -0.006821 0.009264 -0.192315
9.66952 8.78760 0.01566 -0.001810 -0.005261 -0.199366
8.28379 6.38733 0.01586 0.004583 0.005911 -0.187158
6.89790 8.78782 0.01529 0.000570 0.008451 -0.220368
12.44114 3.98676 0.01578 -0.008830 -0.005767 -0.184436
11.05526 1.58644 0.01530 -0.011022 -0.002003 -0.219121
9.66957 3.98687 0.01540 -0.000324 -0.002722 -0.215534
2.74008 1.58646 0.01573 -0.009640 0.000725 -0.188589
15.21298 8.78796 0.01559 -0.003493 0.018015 -0.202194
13.82708 6.38751 0.01579 -0.005953 0.014050 -0.188976
12.44127 8.78769 0.01547 -0.002746 0.003305 -0.211220
5.51196 6.38742 0.01587 0.000310 0.010602 -0.183038
8.28391 1.58634 0.01545 0.011302 -0.008443 -0.212427
6.89802 3.98686 0.01585 0.008463 -0.001540 -0.182076
5.51209 1.58640 0.01583 0.005879 -0.005665 -0.186240
4.12611 3.98689 0.01555 -0.002072 0.000647 -0.204386
12.44116 7.18699 2.28510 -0.006201 -0.023555 0.165264
11.05557 4.78705 2.28486 0.012247 -0.000467 0.151836
9.66957 7.18718 2.28562 -0.000594 -0.008595 0.201169
13.82796 4.78660 2.28650 0.048405 -0.027902 0.251896
11.05514 9.58757 2.28497 -0.018994 -0.009089 0.160402
4.12599 2.38733 2.28620 -0.006578 0.041594 0.236555
8.28396 9.58772 2.28478 0.016768 0.001355 0.142647
12.44249 2.38725 2.28619 0.081229 0.038382 0.234871
8.28355 4.78722 2.28501 -0.004040 0.012246 0.161189
6.89788 7.18728 2.28505 0.005744 -0.004229 0.166551
5.51127 4.78666 2.28638 -0.040996 -0.020748 0.239277
15.21301 7.18630 2.28542 0.003149 -0.063005 0.180748
9.66981 2.38624 2.28486 0.018292 -0.019685 0.153558
13.82725 9.58782 2.28503 0.008905 0.004839 0.161197
6.89691 2.38696 2.28552 -0.056345 0.020437 0.185605
16.59888 9.58769 2.28481 0.005678 -0.001645 0.148697
5.50550 3.18368 4.55386 -0.009295 -0.003254 -0.001432
4.12879 5.57709 4.55834 -0.007971 0.038660 -0.071240
2.75108 3.18646 4.56267 0.076921 0.024911 0.132555
12.44082 5.58115 4.54078 0.000116 -0.004553 0.039390
6.90259 0.78211 4.53682 -0.001809 0.007424 0.046570
11.05798 7.98139 4.54005 0.003848 0.007571 0.034260
4.12648 0.77776 4.53954 0.006734 0.004733 0.043228
13.83033 7.98297 4.53567 0.006255 0.004629 0.034142
9.67005 5.57879 4.54249 0.000514 -0.008141 0.039330
8.28813 3.17754 4.53288 0.000132 -0.010033 0.035377
6.89990 5.58474 4.54254 0.005866 -0.019104 0.024143
11.05843 3.17867 4.53684 -0.005358 0.005368 0.046199
8.28348 7.98152 4.54081 -0.004904 0.005426 0.034274
1.35307 0.78241 4.53545 0.002067 -0.000699 0.045941
5.51035 7.98346 4.53718 -0.003974 0.013188 0.020293
9.67148 0.78130 4.54380 -0.007554 0.003080 0.045530
6.92302 3.96822 6.81699 0.010695 0.013629 -0.023983
5.52045 1.55301 6.83494 -0.011689 0.031502 0.021889
4.12346 3.96648 6.88852 0.036317 0.152186 -0.016586
8.28909 1.56972 6.85245 0.003090 0.033349 0.054456
5.52249 6.39366 6.83858 0.085167 0.062870 -0.157738
15.21257 8.77979 6.84315 0.022408 -0.017678 -0.002743
13.81442 6.38807 6.83586 -0.001144 0.022271 -0.073964
12.44353 8.77365 6.84328 0.002305 0.000510 -0.024091
2.73445 1.55540 6.83696 0.006611 0.012008 0.022450
12.42521 3.97471 6.84003 0.007899 0.002300 0.003215
11.05685 1.57271 6.84590 -0.006321 0.000302 -0.025852
9.67707 3.97288 6.84989 -0.017676 0.006591 0.004254
9.67211 8.76889 6.84432 -0.003691 -0.000444 -0.022009
8.29436 6.37653 6.85579 -0.053465 -0.026103 0.063146
6.90215 8.77597 6.84204 -0.019360 -0.028931 -0.015453
11.05452 6.37533 6.84690 -0.007161 -0.002010 -0.025943
7.57305 3.39959 9.49787 -1.524431 3.624823 0.521937
7.50571 5.09049 9.19868 0.510273 0.702752 -0.391225
5.33735 4.39016 9.40593 0.578455 -0.299906 -0.037212
4.17730 5.36565 9.35149 -0.351611 0.015041 -0.192605
7.10410 4.43817 9.82768 -0.389334 -4.277349 -4.586903
4.40514 4.44241 9.11974 -0.626563 -0.011636 0.371897
8.66491 4.22857 11.42460 2.970113 0.871901 1.308546
6.40238 5.54464 11.99528 2.518292 -1.560059 -0.875135
7.25838 4.33505 11.61456 -3.845832 0.623371 3.787072
-----------------------------------------------------------------------------------
total drift: 0.000200 0.000272 0.004571
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.1160905530 eV
energy without entropy= -453.1175131229 energy(sigma->0) = -453.11656474
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.377 0.217 7.203 7.797
2 0.376 0.217 7.203 7.797
3 0.376 0.217 7.203 7.797
4 0.376 0.217 7.204 7.797
5 0.376 0.217 7.203 7.797
6 0.377 0.216 7.205 7.799
7 0.376 0.217 7.204 7.797
8 0.376 0.217 7.204 7.797
9 0.376 0.217 7.205 7.798
10 0.376 0.217 7.204 7.797
11 0.376 0.217 7.204 7.797
12 0.376 0.217 7.204 7.797
13 0.376 0.217 7.205 7.798
14 0.376 0.217 7.203 7.797
15 0.376 0.217 7.204 7.797
16 0.377 0.217 7.204 7.798
17 0.367 0.277 7.198 7.842
18 0.367 0.276 7.199 7.842
19 0.367 0.276 7.198 7.842
20 0.366 0.275 7.199 7.840
21 0.367 0.277 7.199 7.842
22 0.366 0.275 7.199 7.840
23 0.367 0.276 7.199 7.843
24 0.366 0.276 7.201 7.843
25 0.367 0.276 7.199 7.842
26 0.367 0.276 7.199 7.842
27 0.366 0.275 7.199 7.840
28 0.366 0.276 7.201 7.842
29 0.367 0.277 7.197 7.841
30 0.367 0.277 7.197 7.841
31 0.366 0.276 7.201 7.843
32 0.367 0.277 7.197 7.841
33 0.365 0.273 7.197 7.835
34 0.364 0.271 7.199 7.835
35 0.366 0.274 7.189 7.829
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.837
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.198 7.837
41 0.365 0.272 7.198 7.835
42 0.366 0.273 7.199 7.838
43 0.366 0.273 7.198 7.837
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.366 0.273 7.197 7.836
47 0.366 0.273 7.198 7.837
48 0.366 0.273 7.199 7.837
49 0.377 0.222 7.217 7.815
50 0.375 0.214 7.208 7.796
51 0.352 0.230 7.177 7.758
52 0.376 0.216 7.203 7.794
53 0.373 0.212 7.218 7.804
54 0.375 0.215 7.202 7.792
55 0.376 0.214 7.211 7.801
56 0.376 0.216 7.200 7.792
57 0.374 0.213 7.206 7.793
58 0.374 0.213 7.207 7.794
59 0.375 0.214 7.202 7.791
60 0.375 0.217 7.202 7.794
61 0.376 0.215 7.201 7.792
62 0.377 0.218 7.204 7.799
63 0.376 0.215 7.200 7.791
64 0.376 0.215 7.200 7.792
65 0.878 0.352 0.190 1.420
66 1.121 0.625 0.339 2.085
67 1.172 0.697 0.357 2.226
68 1.166 0.622 0.351 2.138
69 0.152 0.634 0.000 0.786
70 0.147 0.641 0.000 0.788
71 0.153 0.633 0.000 0.786
72 0.155 0.616 0.000 0.771
73 0.520 0.679 0.120 1.319
--------------------------------------------------
tot 29.18 21.21 462.22 512.61
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 0.000 0.000 -0.000 -0.000
5 -0.000 -0.000 -0.000 -0.000
6 -0.000 -0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 -0.000 -0.000 -0.000 -0.000
9 -0.000 -0.000 -0.000 -0.000
10 0.000 -0.000 -0.000 -0.000
11 0.000 0.000 -0.000 -0.000
12 0.000 -0.000 -0.000 -0.000
13 -0.000 -0.000 -0.000 -0.000
14 -0.000 -0.000 -0.000 -0.000
15 0.000 0.000 -0.000 -0.000
16 0.000 -0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 -0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.000 -0.000
52 -0.000 0.000 -0.000 -0.000
53 -0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 -0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 -0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 -0.000 0.000 -0.000 -0.000
63 0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 0.000 0.000 0.000 0.000
66 0.000 0.000 0.000 0.000
67 0.000 -0.000 -0.000 -0.000
68 0.000 -0.000 -0.000 -0.000
69 0.000 0.000 0.000 0.000
70 -0.000 -0.000 0.000 -0.000
71 0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 -0.000 -0.000
73 0.000 0.000 -0.000 0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5779.961
User time (sec): 4819.709
System time (sec): 960.252
Elapsed time (sec): 5785.211
Maximum memory used (kb): 225104.
Average memory used (kb): N/A
Minor page faults: 136204
Major page faults: 0
Voluntary context switches: 3715