iterations/neb3_max1_image02_iter23_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 2024.10.15 08:05:47
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 0.666 0.667 0.999- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.81 18 2.81
19 2.82
2 0.417 0.917 0.999- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.81 21 2.81
19 2.82
3 0.417 0.667 0.999- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.81 26 2.81
19 2.82
4 0.167 0.917 0.999- 12 2.77 8 2.77 9 2.77 6 2.77 3 2.77 2 2.77 32 2.82 23 2.82
26 2.82
5 0.917 0.417 0.999- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.81 24 2.82
20 2.83
6 0.916 0.167 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.81 32 2.81
24 2.84
7 0.667 0.417 0.999- 14 2.77 6 2.77 13 2.77 5 2.77 3 2.77 1 2.77 25 2.82 29 2.82
18 2.82
8 0.166 0.167 0.999- 5 2.77 4 2.77 16 2.77 6 2.77 2 2.77 15 2.77 23 2.81 24 2.81
22 2.83
9 0.916 0.917 0.999- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.81 32 2.81
28 2.83
10 0.916 0.667 0.999- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.81 28 2.81
20 2.83
11 0.667 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.82 21 2.82
17 2.82
12 0.166 0.667 0.999- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.81 28 2.81
27 2.83
13 0.667 0.167 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.82 29 2.82
31 2.83
14 0.417 0.417 0.999- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.81 31 2.81
27 2.83
15 0.417 0.167 0.999- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.81 21 2.81
22 2.83
16 0.167 0.417 0.999- 8 2.77 5 2.77 10 2.77 15 2.77 12 2.77 14 2.77 27 2.82 22 2.83
20 2.83
17 0.750 0.750 0.079- 38 2.75 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.78 20 2.78
30 2.78 10 2.81 1 2.81 11 2.82
18 0.750 0.500 0.079- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77
20 2.78 5 2.81 1 2.81 7 2.82
19 0.500 0.750 0.079- 45 2.75 38 2.75 41 2.76 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77
23 2.77 1 2.82 3 2.82 2 2.82
20 0.001 0.499 0.079- 36 2.75 34 2.76 22 2.76 24 2.76 27 2.76 35 2.76 28 2.76 18 2.78
17 2.78 16 2.83 5 2.83 10 2.83
21 0.500 1.000 0.079- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.78 30 2.78
22 2.78 15 2.81 2 2.81 11 2.82
22 0.249 0.251 0.079- 33 2.75 39 2.75 24 2.75 20 2.76 35 2.76 27 2.76 31 2.76 23 2.77
21 2.78 16 2.83 8 2.83 15 2.83
23 0.250 1.000 0.079- 46 2.76 39 2.76 45 2.76 21 2.77 24 2.77 19 2.77 26 2.77 22 2.77
32 2.77 8 2.81 2 2.81 4 2.82
24 0.001 0.251 0.079- 44 2.75 46 2.75 22 2.75 20 2.76 23 2.77 18 2.77 35 2.77 29 2.78
32 2.78 8 2.81 5 2.82 6 2.84
25 0.500 0.500 0.079- 43 2.75 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.78 29 2.78
27 2.78 14 2.81 3 2.81 7 2.82
26 0.250 0.750 0.079- 47 2.75 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.78 12 2.81 3 2.81 4 2.82
27 0.250 0.499 0.079- 43 2.75 20 2.76 33 2.76 34 2.76 22 2.76 28 2.76 31 2.76 25 2.78
26 2.78 16 2.82 14 2.83 12 2.83
28 0.001 0.749 0.079- 40 2.75 47 2.75 27 2.76 20 2.76 34 2.77 17 2.77 26 2.77 30 2.78
32 2.78 10 2.81 12 2.81 9 2.83
29 0.750 0.250 0.079- 42 2.75 44 2.76 48 2.76 32 2.77 30 2.77 18 2.77 25 2.78 24 2.78
31 2.79 6 2.81 13 2.82 7 2.82
30 0.750 0.000 0.079- 37 2.75 40 2.76 48 2.76 29 2.77 32 2.77 21 2.78 17 2.78 31 2.78
28 2.78 9 2.81 13 2.82 11 2.82
31 0.499 0.250 0.079- 42 2.75 37 2.76 27 2.76 22 2.76 33 2.77 21 2.77 25 2.78 30 2.78
29 2.79 15 2.81 14 2.81 13 2.83
32 1.000 0.000 0.079- 46 2.76 47 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78
28 2.78 6 2.81 9 2.81 4 2.82
33 0.333 0.333 0.156- 35 2.75 22 2.75 27 2.76 34 2.76 49 2.76 31 2.77 39 2.77 43 2.78
37 2.78 42 2.79 50 2.80 51 2.81
34 0.084 0.582 0.157- 20 2.76 35 2.76 33 2.76 27 2.76 28 2.77 43 2.77 36 2.77 40 2.78
47 2.78 53 2.78 55 2.78 51 2.82
35 0.084 0.333 0.157- 33 2.75 34 2.76 22 2.76 20 2.76 24 2.77 36 2.77 39 2.77 44 2.78
58 2.78 46 2.78 57 2.79 51 2.80
36 0.834 0.583 0.156- 20 2.75 18 2.76 17 2.76 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.77 55 2.79 64 2.79 58 2.79
37 0.584 0.083 0.156- 30 2.75 31 2.76 21 2.76 42 2.76 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.78 56 2.80 52 2.80
38 0.584 0.833 0.156- 19 2.75 17 2.75 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.79 61 2.79 64 2.80
39 0.334 0.082 0.156- 22 2.75 21 2.76 23 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77
37 2.78 50 2.79 57 2.79 61 2.80
40 0.834 0.833 0.156- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 38 2.77 37 2.77 36 2.77
34 2.78 55 2.79 56 2.80 54 2.80
41 0.584 0.582 0.156- 19 2.76 18 2.76 25 2.76 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78
38 2.78 64 2.79 60 2.80 62 2.80
42 0.584 0.332 0.156- 29 2.75 31 2.75 49 2.76 25 2.76 37 2.76 48 2.76 44 2.77 41 2.77
43 2.78 33 2.79 60 2.81 52 2.81
43 0.334 0.583 0.156- 27 2.75 25 2.75 26 2.76 45 2.77 41 2.77 49 2.77 34 2.77 47 2.78
33 2.78 42 2.78 53 2.79 62 2.81
44 0.834 0.332 0.156- 24 2.75 29 2.76 18 2.76 46 2.76 48 2.77 42 2.77 41 2.77 36 2.77
35 2.78 58 2.79 60 2.80 59 2.80
45 0.333 0.833 0.156- 19 2.75 26 2.76 23 2.76 43 2.77 39 2.77 47 2.77 46 2.77 41 2.78
38 2.78 63 2.79 61 2.79 62 2.81
46 0.083 0.083 0.156- 24 2.75 32 2.76 23 2.76 44 2.76 48 2.77 47 2.77 45 2.77 39 2.77
35 2.78 57 2.79 59 2.80 63 2.80
47 0.083 0.833 0.156- 28 2.75 26 2.75 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.78
34 2.78 53 2.79 54 2.80 63 2.80
48 0.834 0.083 0.156- 30 2.76 32 2.76 29 2.76 42 2.76 47 2.77 46 2.77 37 2.77 40 2.77
44 2.77 59 2.79 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.60 60 2.75 42 2.76 33 2.76 52 2.76 62 2.77 43 2.77 53 2.79
50 2.80 51 2.80
50 0.419 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.78 39 2.79 57 2.79 51 2.79 33 2.80
49 2.80
51 0.168 0.415 0.236- 68 2.66 67 2.70 57 2.79 50 2.79 58 2.79 55 2.79 49 2.80 35 2.80
53 2.80 33 2.81 34 2.82
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.80
42 2.81
53 0.168 0.667 0.235- 63 2.75 62 2.76 54 2.76 34 2.78 43 2.79 47 2.79 55 2.79 49 2.79
51 2.80
54 0.917 0.916 0.235- 53 2.76 52 2.77 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 47 2.80
40 2.80
55 0.916 0.667 0.235- 56 2.75 64 2.77 54 2.77 34 2.78 58 2.79 36 2.79 53 2.79 40 2.79
51 2.79
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.79 40 2.80
37 2.80
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.77 46 2.79 51 2.79 35 2.79 39 2.79 50 2.79
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.77 35 2.78 44 2.79 55 2.79 51 2.79 36 2.79
57 2.80
59 0.917 0.165 0.235- 52 2.77 58 2.77 54 2.77 57 2.77 60 2.77 63 2.77 48 2.79 46 2.80
44 2.80
60 0.668 0.415 0.235- 58 2.75 49 2.75 64 2.77 59 2.77 62 2.77 52 2.77 41 2.80 44 2.80
42 2.81
61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 45 2.79 38 2.79
39 2.80
62 0.418 0.665 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.80 43 2.81
45 2.81
63 0.168 0.915 0.235- 53 2.75 57 2.75 61 2.77 54 2.77 62 2.77 59 2.77 45 2.79 47 2.80
46 2.80
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.77 60 2.77 56 2.77 36 2.79 41 2.79
38 2.80
65 0.478 0.352 0.330- 69 1.00 66 1.61 67 2.23
66 0.399 0.514 0.316- 69 1.03 65 1.61 67 2.25 49 2.60
67 0.250 0.432 0.322- 70 1.02 69 1.54 68 1.58 65 2.23 66 2.25 51 2.70
68 0.085 0.513 0.321- 70 0.97 67 1.58 51 2.66
69 0.384 0.438 0.331- 65 1.00 66 1.03 67 1.54
70 0.166 0.422 0.314- 68 0.97 67 1.02
71 0.529 0.472 0.406-
72 0.286 0.598 0.427-
73 0.411 0.461 0.422-
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 : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666399550 0.666763480 0.998955900
0.416618760 0.916538020 0.998938460
0.416613000 0.666772170 0.998960070
0.166508030 0.916712290 0.998753100
0.916505310 0.416573470 0.999045440
0.916348730 0.166574610 0.998775730
0.666599150 0.416566590 0.998774710
0.166443660 0.166667440 0.999017660
0.916368840 0.916976480 0.998808360
0.916404810 0.666839910 0.999030450
0.666560210 0.916716260 0.998797530
0.166499640 0.666832670 0.999018950
0.666865110 0.166534770 0.998775120
0.416713910 0.416622410 0.999013160
0.416717170 0.166545550 0.999027350
0.166507940 0.416660760 0.998922490
0.750109090 0.749515690 0.078644200
0.750144610 0.500008560 0.078602320
0.500065430 0.749792480 0.078911060
0.000895250 0.499268570 0.079304440
0.499751260 0.999832410 0.078618010
0.249330180 0.250602600 0.079200550
0.250200770 0.999973730 0.078543900
0.000846670 0.250619760 0.078966440
0.499956870 0.500100290 0.078537290
0.250137940 0.749899030 0.078584240
0.249516200 0.499431940 0.079043600
0.000534930 0.748701360 0.078753800
0.750469130 0.249558370 0.078589970
0.750055660 0.000084910 0.078585140
0.498859450 0.250305910 0.078718340
0.999898720 0.000169680 0.078502110
0.332571510 0.333069870 0.156421090
0.084101880 0.582108870 0.156660420
0.084344040 0.333412710 0.156974970
0.833538630 0.582822150 0.156086150
0.583950480 0.083000510 0.155816220
0.583964330 0.832870440 0.155922960
0.333816100 0.082428310 0.156005980
0.833956230 0.832899260 0.155771860
0.583890100 0.582319010 0.156033260
0.584365540 0.332106780 0.155588320
0.333737420 0.583134680 0.155831180
0.834079090 0.332486920 0.155834950
0.333410750 0.832834700 0.155967620
0.083367160 0.083047340 0.155783900
0.083147240 0.833173800 0.155685710
0.833777550 0.082787030 0.156114570
0.419650050 0.415210330 0.233338400
0.419324500 0.163269860 0.234569380
0.167755030 0.414638920 0.236427610
0.668022420 0.165110230 0.235201470
0.167628950 0.667119110 0.234505080
0.917438840 0.915696290 0.234904990
0.915887040 0.666873250 0.234725940
0.667756410 0.915239550 0.234809310
0.167822680 0.163385020 0.234673540
0.915673470 0.415581070 0.234754010
0.917374370 0.165246940 0.234939340
0.667774610 0.415384730 0.235000130
0.417849520 0.914685030 0.234854790
0.417798310 0.665481660 0.235393120
0.167629680 0.915229540 0.234770110
0.667085300 0.665555300 0.234937260
0.478448920 0.352269830 0.329733990
0.398500770 0.514446700 0.315850480
0.250168100 0.432059180 0.322470860
0.085246560 0.512924180 0.321016510
0.384297880 0.438228040 0.330828840
0.165781830 0.422462960 0.314093800
0.528656710 0.471935450 0.405595700
0.285966100 0.598117720 0.426776250
0.411162100 0.460904030 0.422391410
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)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 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 13.205630 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
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 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)
0.66639955 0.66676348 0.99895590
0.41661876 0.91653802 0.99893846
0.41661300 0.66677217 0.99896007
0.16650803 0.91671229 0.99875310
0.91650531 0.41657347 0.99904544
0.91634873 0.16657461 0.99877573
0.66659915 0.41656659 0.99877471
0.16644366 0.16666744 0.99901766
0.91636884 0.91697648 0.99880836
0.91640481 0.66683991 0.99903045
0.66656021 0.91671626 0.99879753
0.16649964 0.66683267 0.99901895
0.66686511 0.16653477 0.99877512
0.41671391 0.41662241 0.99901316
0.41671717 0.16654555 0.99902735
0.16650794 0.41666076 0.99892249
0.75010909 0.74951569 0.07864420
0.75014461 0.50000856 0.07860232
0.50006543 0.74979248 0.07891106
0.00089525 0.49926857 0.07930444
0.49975126 0.99983241 0.07861801
0.24933018 0.25060260 0.07920055
0.25020077 0.99997373 0.07854390
0.00084667 0.25061976 0.07896644
0.49995687 0.50010029 0.07853729
0.25013794 0.74989903 0.07858424
0.24951620 0.49943194 0.07904360
0.00053493 0.74870136 0.07875380
0.75046913 0.24955837 0.07858997
0.75005566 0.00008491 0.07858514
0.49885945 0.25030591 0.07871834
0.99989872 0.00016968 0.07850211
0.33257151 0.33306987 0.15642109
0.08410188 0.58210887 0.15666042
0.08434404 0.33341271 0.15697497
0.83353863 0.58282215 0.15608615
0.58395048 0.08300051 0.15581622
0.58396433 0.83287044 0.15592296
0.33381610 0.08242831 0.15600598
0.83395623 0.83289926 0.15577186
0.58389010 0.58231901 0.15603326
0.58436554 0.33210678 0.15558832
0.33373742 0.58313468 0.15583118
0.83407909 0.33248692 0.15583495
0.33341075 0.83283470 0.15596762
0.08336716 0.08304734 0.15578390
0.08314724 0.83317380 0.15568571
0.83377755 0.08278703 0.15611457
0.41965005 0.41521033 0.23333840
0.41932450 0.16326986 0.23456938
0.16775503 0.41463892 0.23642761
0.66802242 0.16511023 0.23520147
0.16762895 0.66711911 0.23450508
0.91743884 0.91569629 0.23490499
0.91588704 0.66687325 0.23472594
0.66775641 0.91523955 0.23480931
0.16782268 0.16338502 0.23467354
0.91567347 0.41558107 0.23475401
0.91737437 0.16524694 0.23493934
0.66777461 0.41538473 0.23500013
0.41784952 0.91468503 0.23485479
0.41779831 0.66548166 0.23539312
0.16762968 0.91522954 0.23477011
0.66708530 0.66555530 0.23493726
0.47844892 0.35226983 0.32973399
0.39850077 0.51444670 0.31585048
0.25016810 0.43205918 0.32247086
0.08524656 0.51292418 0.32101651
0.38429788 0.43822804 0.33082884
0.16578183 0.42246296 0.31409380
0.52865671 0.47193545 0.40559570
0.28596610 0.59811772 0.42677625
0.41116210 0.46090403 0.42239141
position of ions in cartesian coordinates (Angst):
11.08447518 6.40195426 29.02207639
9.69979322 8.80017376 29.02156971
8.31516486 6.40203769 29.02219754
6.92780662 8.80184702 29.01618456
12.47045692 3.99974561 29.02467774
11.08286476 1.59937229 29.01684202
9.69973418 3.99967955 29.01681238
2.76925683 1.60026360 29.02387067
15.24290296 8.80438365 29.01779000
13.85668219 6.40268810 29.02424225
12.47185714 8.80188513 29.01747536
5.54251842 6.40261859 29.02390814
8.31664396 1.59898976 29.01682429
6.92959095 4.00021551 29.02373993
5.54333852 1.59909327 29.02415218
4.15579497 4.00058372 29.02110575
12.47128722 7.19650267 2.28480354
11.08855073 4.80085071 2.28358683
9.70061254 7.19916028 2.29255647
2.77759590 4.79374567 2.30398511
11.08321322 9.59992793 2.28404266
4.15350176 2.40617015 2.30096685
8.31725529 9.60128482 2.28188959
1.39868505 2.40633491 2.29416539
8.31525277 4.80173146 2.28169755
6.93028210 7.20018332 2.28306156
5.53493715 4.79531428 2.29640708
4.15631927 7.18868385 2.28798769
9.70379054 2.39614394 2.28322803
8.31626279 0.00081527 2.28308771
6.91836313 2.40332147 2.28695749
11.08671773 0.00162919 2.28067549
5.53354325 3.19798270 4.54440964
4.15932055 5.58913988 4.55136275
2.78337062 3.20127449 4.56050119
12.47220488 5.59598847 4.53467883
6.93430975 0.79693247 4.52683671
11.09132977 7.99683639 4.52993776
4.15792293 0.79143847 4.53234969
13.86312473 7.99711310 4.52554794
9.70158747 5.59115755 4.53314224
8.31981964 3.18873555 4.52021567
6.93269134 5.59898924 4.52727133
11.09047608 3.19238548 4.52738086
8.31326916 7.99649323 4.53123524
1.38465214 0.79738211 4.52589774
5.54050244 7.99974911 4.52304508
9.70293408 0.79488274 4.53550450
6.95431584 3.98665737 6.77904287
5.55408710 1.56764161 6.81480580
4.15841336 3.98117095 6.86879186
8.32157807 1.58531199 6.83316954
5.55662684 6.40536885 6.81293773
15.24766927 8.79209185 6.82455608
13.85112654 6.40300822 6.81935425
12.47693323 8.78770645 6.82177635
2.76634996 1.56874732 6.81783190
12.45573308 3.99021704 6.82016975
11.08687605 1.58662462 6.82555403
9.70621481 3.98833188 6.82732013
9.70316657 8.78238220 6.82309765
8.32115239 6.38964681 6.83873744
6.93202269 8.78761034 6.82063749
11.08538054 6.39035387 6.82549360
7.25730552 3.38233182 9.57956707
7.26994775 4.93947905 9.17621765
5.16868717 4.14843222 9.36855564
3.78848963 4.92486052 9.32630327
6.68996739 4.20766276 9.61137510
4.17990887 4.05629376 9.12518186
8.47731465 4.53130571 11.78353257
6.48611323 5.74284945 12.39887860
7.11351153 4.42538712 12.27148843
--------------------------------------------------------------------------------------------------------
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 4761 (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 : 9008
total energy-change (2. order) : 0.4210234E+04 (-0.2537623E+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 243,
dipolmoment 0.000000 0.000000 -0.000319 electrons x Angstroem
Tr[quadrupol] -14401.338372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000056 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65212383
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -399393.16557200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.10282366
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00329548
eigenvalues EBANDS = 2460.16676416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4210.23425930 eV
energy without entropy = 4210.23096382 energy(sigma->0) = 4210.23316080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4316814E+04 (-0.3920114E+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 243,
dipolmoment 0.000000 0.000000 -0.000319 electrons x Angstroem
Tr[quadrupol] -14401.338372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000056 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65212383
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -399393.16557200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.10282366
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00027809
eigenvalues EBANDS = -1856.64330772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.57938615 eV
energy without entropy = -106.57910806 energy(sigma->0) = -106.57929345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3211120E+03 (-0.3000848E+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 243,
dipolmoment 0.000000 0.000000 -0.000319 electrons x Angstroem
Tr[quadrupol] -14401.338372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000056 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65212383
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -399393.16557200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.10282366
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01345191
eigenvalues EBANDS = -2177.76906215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.69141058 eV
energy without entropy = -427.70486249 energy(sigma->0) = -427.69589455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10760
total energy-change (2. order) :-0.8395797E+01 (-0.8302252E+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 243,
dipolmoment 0.000000 0.000000 -0.000319 electrons x Angstroem
Tr[quadrupol] -14401.338372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000056 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65212383
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -399393.16557200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.10282366
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01480920
eigenvalues EBANDS = -2186.16621636
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.08720750 eV
energy without entropy = -436.10201670 energy(sigma->0) = -436.09214390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11192
total energy-change (2. order) :-0.2870648E+00 (-0.2864094E+00)
number of electron 674.0000013 magnetization 69.8754460
augmentation part 188.3579824 magnetization 53.6331008
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.000319 electrons x Angstroem
Tr[quadrupol] -14401.338372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99147E+01 rms(broyden)= 0.99143E+01
rms(prec ) = 0.99900E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65212383
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -399393.16557200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.10282366
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01463886
eigenvalues EBANDS = -2186.45311083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.37427231 eV
energy without entropy = -436.38891117 energy(sigma->0) = -436.37915193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9698
total energy-change (2. order) : 0.5104628E+02 (-0.1106330E+02)
number of electron 674.0000014 magnetization 67.0293291
augmentation part 199.2528557 magnetization 48.3701606
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.583771 electrons x Angstroem
Tr[quadrupol] -14386.643441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009970 eV
added-field ion interaction 8.811005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70665E+01 rms(broyden)= 0.70657E+01
rms(prec ) = 0.73625E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9311
0.9311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.45321498
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -398533.93060607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19400041
PAW double counting = 52033.20154515 -50325.05597908
entropy T*S EENTRO = -0.00660214
eigenvalues EBANDS = -2918.80646835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.32799463 eV
energy without entropy = -385.32139249 energy(sigma->0) = -385.32579392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10314
total energy-change (2. order) :-0.1766685E+03 (-0.1919777E+02)
number of electron 674.0000014 magnetization 64.7237565
augmentation part 190.3588603 magnetization 46.9583167
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -3.789478 electrons x Angstroem
Tr[quadrupol] -14415.073384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.420114 eV
added-field ion interaction -79.808406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10064E+02 rms(broyden)= 0.10063E+02
rms(prec ) = 0.12460E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7751
1.2485 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1273.42365987
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -399531.64070988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.42660826
PAW double counting = 56418.41890687 -54747.33580908
entropy T*S EENTRO = 0.00908748
eigenvalues EBANDS = -1957.92112657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -561.99648258 eV
energy without entropy = -562.00557006 energy(sigma->0) = -561.99951174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10374
total energy-change (2. order) : 0.1490304E+02 (-0.1236564E+02)
number of electron 674.0000015 magnetization 62.3261216
augmentation part 195.2308260 magnetization 50.3337737
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 3.889330 electrons x Angstroem
Tr[quadrupol] -14413.245758
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.442546 eV
added-field ion interaction 139.933055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95196E+01 rms(broyden)= 0.95192E+01
rms(prec ) = 0.12069E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7588
1.6582 0.4488 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1493.14268944
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -399042.16042533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.05105726
PAW double counting = 59177.22061497 -57538.01790605
entropy T*S EENTRO = 0.00660642
eigenvalues EBANDS = -2622.95897985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -547.09344268 eV
energy without entropy = -547.10004910 energy(sigma->0) = -547.09564482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10291
total energy-change (2. order) : 0.1575012E+03 (-0.5306925E+01)
number of electron 674.0000014 magnetization 59.7499658
augmentation part 202.9941174 magnetization 46.2935519
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.472972 electrons x Angstroem
Tr[quadrupol] -14390.205457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006545 eV
added-field ion interaction -14.194569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41465E+01 rms(broyden)= 0.41462E+01
rms(prec ) = 0.54890E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7934
2.0380 0.6386 0.3553 0.1419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.45106574
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -398528.86423777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.75631958
PAW double counting = 61434.84847029 -59822.46665057
entropy T*S EENTRO = -0.00543374
eigenvalues EBANDS = -2801.93466013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.59222613 eV
energy without entropy = -389.58679239 energy(sigma->0) = -389.59041488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10309
total energy-change (2. order) :-0.2661342E+02 (-0.4028801E+01)
number of electron 674.0000015 magnetization 58.3123824
augmentation part 200.3538621 magnetization 44.1472207
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 1.862235 electrons x Angstroem
Tr[quadrupol] -14405.536197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.101456 eV
added-field ion interaction 72.557027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53905E+01 rms(broyden)= 0.53902E+01
rms(prec ) = 0.69967E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7426
2.1535 0.7055 0.4323 0.2911 0.1306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.10775114
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -398878.29868565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.19810120
PAW double counting = 62340.23277569 -60729.51699633
entropy T*S EENTRO = -0.00778651
eigenvalues EBANDS = -2565.54370698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20564699 eV
energy without entropy = -416.19786048 energy(sigma->0) = -416.20305148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9728
total energy-change (2. order) : 0.3645933E+02 (-0.1140828E+01)
number of electron 674.0000014 magnetization 57.5770430
augmentation part 200.9859135 magnetization 43.4447584
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.426195 electrons x Angstroem
Tr[quadrupol] -14401.749946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005314 eV
added-field ion interaction 14.062339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30469E+01 rms(broyden)= 0.30468E+01
rms(prec ) = 0.34756E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6828
1.7778 0.8171 0.8171 0.2767 0.2767 0.1313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.70920432
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -398908.52753044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.08505195
PAW double counting = 62507.32902097 -60896.23655681
entropy T*S EENTRO = 0.00936458
eigenvalues EBANDS = -2441.73777181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.74631676 eV
energy without entropy = -379.75568134 energy(sigma->0) = -379.74943829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10159
total energy-change (2. order) : 0.6943452E+01 (-0.7366601E+00)
number of electron 674.0000014 magnetization 56.2802111
augmentation part 200.5749349 magnetization 40.0524221
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.220849 electrons x Angstroem
Tr[quadrupol] -14402.981198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001427 eV
added-field ion interaction -3.333326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14209E+01 rms(broyden)= 0.14207E+01
rms(prec ) = 0.14679E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6675
1.8462 0.8619 0.8619 0.4309 0.2703 0.2703 0.1312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.31742705
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -398962.55364975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.38354280
PAW double counting = 61642.31297366 -60018.53291575
entropy T*S EENTRO = -0.00644948
eigenvalues EBANDS = -2377.34669360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.80286460 eV
energy without entropy = -372.79641511 energy(sigma->0) = -372.80071477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10348
total energy-change (2. order) :-0.4031491E+01 (-0.2431606E+00)
number of electron 674.0000014 magnetization 54.9881887
augmentation part 200.8262266 magnetization 39.6007444
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.198136 electrons x Angstroem
Tr[quadrupol] -14402.118620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001149 eV
added-field ion interaction -5.946331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15147E+01 rms(broyden)= 0.15147E+01
rms(prec ) = 0.15993E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6554
1.9520 0.8921 0.8921 0.5262 0.1312 0.2825 0.2825 0.2848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.70470018
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -398937.75664215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.37153718
PAW double counting = 61751.88953873 -60129.15653127
entropy T*S EENTRO = -0.00952186
eigenvalues EBANDS = -2399.50033646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.83435519 eV
energy without entropy = -376.82483333 energy(sigma->0) = -376.83118124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10031
total energy-change (2. order) :-0.8372406E+00 (-0.7913715E-01)
number of electron 674.0000014 magnetization 52.7132287
augmentation part 200.8838922 magnetization 37.0075495
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.011729 electrons x Angstroem
Tr[quadrupol] -14401.934679
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.421989 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10904E+01 rms(broyden)= 0.10904E+01
rms(prec ) = 0.11403E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7038
2.0759 1.0168 1.0168 0.7374 0.5826 0.2773 0.2773 0.1312 0.2188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.23018685
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -398930.91405876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.01144497
PAW double counting = 61994.39809111 -60374.46158548
entropy T*S EENTRO = -0.00817626
eigenvalues EBANDS = -2408.55039868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.67159579 eV
energy without entropy = -377.66341953 energy(sigma->0) = -377.66887037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10416
total energy-change (2. order) :-0.4225416E+01 (-0.9965978E-01)
number of electron 674.0000014 magnetization 49.7644279
augmentation part 200.7934270 magnetization 33.9418771
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.136907 electrons x Angstroem
Tr[quadrupol] -14401.653303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000548 eV
added-field ion interaction 4.108779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10052E+01 rms(broyden)= 0.10051E+01
rms(prec ) = 0.10552E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7137
2.1127 1.1648 1.1648 0.8287 0.6113 0.3620 0.2758 0.2758 0.1312 0.2102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.76041000
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -398941.79988095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.26406518
PAW double counting = 62073.13881412 -60453.83375967
entropy T*S EENTRO = -0.00876996
eigenvalues EBANDS = -2403.04079071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.89701153 eV
energy without entropy = -381.88824156 energy(sigma->0) = -381.89408821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11091
total energy-change (2. order) :-0.5747639E+01 (-0.1415953E+00)
number of electron 674.0000014 magnetization 46.5581766
augmentation part 200.5827028 magnetization 31.0631517
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.148010 electrons x Angstroem
Tr[quadrupol] -14401.957905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000641 eV
added-field ion interaction 4.000376 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11460E+01 rms(broyden)= 0.11460E+01
rms(prec ) = 0.13280E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7018
2.0391 1.0637 1.0637 0.8970 0.8970 0.5880 0.1312 0.2818 0.2818 0.2616
0.2148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.65191474
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -398973.67811040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.20747375
PAW double counting = 62002.04413319 -60381.49372173
entropy T*S EENTRO = -0.01225331
eigenvalues EBANDS = -2374.98698718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.64465047 eV
energy without entropy = -387.63239716 energy(sigma->0) = -387.64056603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11124
total energy-change (2. order) :-0.3729851E+01 (-0.1355578E+00)
number of electron 674.0000014 magnetization 44.8246229
augmentation part 200.3958904 magnetization 29.8724119
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.006073 electrons x Angstroem
Tr[quadrupol] -14403.206263
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.309108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96450E+00 rms(broyden)= 0.96449E+00
rms(prec ) = 0.12099E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7190
1.9274 1.9274 0.8164 0.8164 0.7400 0.7400 0.4958 0.1312 0.2782 0.2782
0.2707 0.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.34307041
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -399019.16280270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.39049315
PAW double counting = 61929.98979610 -60308.25697629
entropy T*S EENTRO = -0.01378657
eigenvalues EBANDS = -2328.28719590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.37450134 eV
energy without entropy = -391.36071477 energy(sigma->0) = -391.36990581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10564
total energy-change (2. order) :-0.1730165E+01 (-0.5623047E-01)
number of electron 674.0000014 magnetization 42.7858891
augmentation part 200.2886986 magnetization 28.6350806
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.024110 electrons x Angstroem
Tr[quadrupol] -14404.415727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 1.514881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58672E+00 rms(broyden)= 0.58669E+00
rms(prec ) = 0.62353E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7217
2.1100 2.1100 0.8391 0.8391 0.7342 0.7342 0.4384 0.4384 0.1312 0.2775
0.2775 0.2429 0.2093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.16704389
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -399044.10709236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.91086652
PAW double counting = 61926.32239471 -60304.53639842
entropy T*S EENTRO = -0.01326059
eigenvalues EBANDS = -2305.47112053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.10466630 eV
energy without entropy = -393.09140572 energy(sigma->0) = -393.10024611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11042
total energy-change (2. order) :-0.3245174E+01 (-0.5004521E-01)
number of electron 674.0000014 magnetization 40.5224910
augmentation part 200.2373647 magnetization 27.2023480
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.038441 electrons x Angstroem
Tr[quadrupol] -14405.401770
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction 2.529988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55481E+00 rms(broyden)= 0.55478E+00
rms(prec ) = 0.57525E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7217
2.1933 2.1933 0.8945 0.8945 0.6592 0.6592 0.6032 0.6032 0.1312 0.2787
0.2787 0.2673 0.2416 0.2058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.18212455
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -399062.16479808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.48233514
PAW double counting = 61883.92037504 -60261.77830524
entropy T*S EENTRO = -0.01889037
eigenvalues EBANDS = -2289.59558153
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.34984002 eV
energy without entropy = -396.33094965 energy(sigma->0) = -396.34354323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11412
total energy-change (2. order) :-0.2520718E+01 (-0.5746212E-01)
number of electron 674.0000014 magnetization 35.1783077
augmentation part 200.1857939 magnetization 22.6690886
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.029319 electrons x Angstroem
Tr[quadrupol] -14405.934319
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction -1.929602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53500E+00 rms(broyden)= 0.53500E+00
rms(prec ) = 0.54798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7725
2.4159 2.4159 1.0139 1.0139 0.8628 0.8628 0.6450 0.6450 0.3453 0.2786
0.2786 0.1312 0.2610 0.2088 0.2088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.72255239
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -399077.16652210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.84083913
PAW double counting = 61826.68460526 -60203.99374680
entropy T*S EENTRO = -0.02466272
eigenvalues EBANDS = -2271.55652321
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.87055759 eV
energy without entropy = -398.84589486 energy(sigma->0) = -398.86233668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12913
total energy-change (2. order) :-0.5339262E+01 (-0.2168139E+00)
number of electron 674.0000014 magnetization 31.0487032
augmentation part 200.1116524 magnetization 20.6650956
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.224997 electrons x Angstroem
Tr[quadrupol] -14407.038596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001481 eV
added-field ion interaction -14.136894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64789E+00 rms(broyden)= 0.64787E+00
rms(prec ) = 0.74900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7751
2.5598 2.5598 1.1697 1.1697 0.8503 0.8503 0.6093 0.6093 0.1312 0.2782
0.2782 0.3371 0.3371 0.2515 0.2114 0.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.51380495
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -399108.12548429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.21122057
PAW double counting = 61715.21500471 -60091.49972386
entropy T*S EENTRO = -0.01245319
eigenvalues EBANDS = -2231.13508905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.20981969 eV
energy without entropy = -404.19736650 energy(sigma->0) = -404.20566862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12287
total energy-change (2. order) :-0.2503806E+01 (-0.1066948E+00)
number of electron 674.0000014 magnetization 25.5700641
augmentation part 199.9681076 magnetization 16.5862543
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.296519 electrons x Angstroem
Tr[quadrupol] -14408.587522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002572 eV
added-field ion interaction -15.091901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55128E+00 rms(broyden)= 0.55127E+00
rms(prec ) = 0.61554E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9156
4.7061 2.3202 1.4088 1.4088 0.8149 0.8149 0.5823 0.5823 0.6347 0.6347
0.1312 0.2783 0.2783 0.3044 0.2554 0.2079 0.2025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.55770654
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -399135.13741203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.48887340
PAW double counting = 61640.39313467 -60016.04245136
entropy T*S EENTRO = -0.00388872
eigenvalues EBANDS = -2204.59248873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.71362577 eV
energy without entropy = -406.70973705 energy(sigma->0) = -406.71232953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13192
total energy-change (2. order) :-0.3137400E+01 (-0.1636683E+00)
number of electron 674.0000014 magnetization 20.4779242
augmentation part 199.8347162 magnetization 13.8142099
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.382431 electrons x Angstroem
Tr[quadrupol] -14410.467332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004279 eV
added-field ion interaction -18.323531 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57453E+00 rms(broyden)= 0.57451E+00
rms(prec ) = 0.60613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0092
6.7276 2.3029 1.4915 1.4915 0.8375 0.8375 0.7479 0.6639 0.5892 0.5892
0.1312 0.2783 0.2783 0.3158 0.2568 0.2174 0.2079 0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.32437026
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -399162.33359346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.12852531
PAW double counting = 61574.59541978 -59950.17076069
entropy T*S EENTRO = -0.02565745
eigenvalues EBANDS = -2174.99222972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.85102551 eV
energy without entropy = -409.82536806 energy(sigma->0) = -409.84247303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12566
total energy-change (2. order) :-0.2220349E+01 (-0.1033317E+00)
number of electron 674.0000014 magnetization 20.0888713
augmentation part 199.2036430 magnetization 15.6852819
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.500865 electrons x Angstroem
Tr[quadrupol] -14411.861736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007339 eV
added-field ion interaction -23.998077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89551E+00 rms(broyden)= 0.89417E+00
rms(prec ) = 0.99829E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9577
6.7351 2.3106 1.4931 1.4931 0.8386 0.8386 0.7510 0.6615 0.5892 0.5892
0.2783 0.2783 0.1312 0.3158 0.2568 0.2176 0.2079 0.2015 0.0089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.64676324
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -399177.51594444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.36012096
PAW double counting = 61507.44262507 -59883.16161227
entropy T*S EENTRO = -0.02723232
eigenvalues EBANDS = -2154.43899555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.07137484 eV
energy without entropy = -412.04414253 energy(sigma->0) = -412.06229741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10495
total energy-change (2. order) :-0.1604932E+00 (-0.4166903E-02)
number of electron 674.0000014 magnetization 17.5065316
augmentation part 199.7247148 magnetization 13.3593231
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.474449 electrons x Angstroem
Tr[quadrupol] -14411.637006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006585 eV
added-field ion interaction -22.732400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61515E+00 rms(broyden)= 0.61431E+00
rms(prec ) = 0.65874E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9605
7.3453 2.3482 1.5645 1.5645 0.8534 0.8534 0.7025 0.7025 0.5901 0.5901
0.2783 0.2783 0.3115 0.2584 0.1312 0.2102 0.2102 0.1984 0.1098 0.1098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.91319400
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -399170.76429214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.14632908
PAW double counting = 61487.22944298 -59862.86010610
entropy T*S EENTRO = -0.02091685
eigenvalues EBANDS = -2162.49841948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.23186805 eV
energy without entropy = -412.21095119 energy(sigma->0) = -412.22489576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11747
total energy-change (2. order) :-0.1321984E+01 (-0.1703427E-01)
number of electron 674.0000014 magnetization 16.6571941
augmentation part 199.0203457 magnetization 13.8147707
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.623180 electrons x Angstroem
Tr[quadrupol] -14411.717715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011362 eV
added-field ion interaction -50.311379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97124E+00 rms(broyden)= 0.97007E+00
rms(prec ) = 0.11053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9159
7.3536 2.3496 1.5660 1.5660 0.8537 0.8537 0.7022 0.7022 0.5901 0.5901
0.2783 0.2783 0.3115 0.2584 0.1312 0.2097 0.2097 0.1981 0.1129 0.1129
0.0070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.32943951
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -399183.32152142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.26040405
PAW double counting = 61455.06919691 -59830.69693385
entropy T*S EENTRO = -0.01401790
eigenvalues EBANDS = -2122.80331947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.55385170 eV
energy without entropy = -413.53983380 energy(sigma->0) = -413.54917907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10507
total energy-change (2. order) :-0.4716804E-01 (-0.2657677E-02)
number of electron 674.0000014 magnetization 12.7384969
augmentation part 199.0235783 magnetization 10.2302398
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.612550 electrons x Angstroem
Tr[quadrupol] -14411.238344
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010977 eV
added-field ion interaction -58.591262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96635E+00 rms(broyden)= 0.96630E+00
rms(prec ) = 0.11006E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9949
8.4998 2.2944 1.6559 1.6559 0.8607 0.8607 0.6891 0.6891 0.7362 0.6386
0.5812 0.5812 0.2784 0.2784 0.3217 0.1312 0.2621 0.2468 0.2082 0.2020
0.1670 0.0492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.04994031
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -399182.38538802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.19670538
PAW double counting = 61440.03354755 -59815.65042755
entropy T*S EENTRO = -0.00909523
eigenvalues EBANDS = -2115.45920265
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.60101974 eV
energy without entropy = -413.59192451 energy(sigma->0) = -413.59798799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12852
total energy-change (2. order) :-0.4932428E+00 (-0.1688540E-01)
number of electron 674.0000014 magnetization 7.5680534
augmentation part 199.0547474 magnetization 6.2147887
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.628312 electrons x Angstroem
Tr[quadrupol] -14411.220307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011549 eV
added-field ion interaction -63.848229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92846E+00 rms(broyden)= 0.92845E+00
rms(prec ) = 0.10680E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1229
11.2520 2.1663 1.8396 1.8396 1.0510 1.0510 0.7961 0.7961 0.7081 0.6009
0.6009 0.6278 0.3633 0.2784 0.2784 0.1312 0.3168 0.2575 0.2476 0.2080
0.2017 0.1654 0.0491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.79240180
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -399173.50654709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58511126
PAW double counting = 61410.56251120 -59786.40003400
entropy T*S EENTRO = 0.01513039
eigenvalues EBANDS = -2118.76573652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.09426249 eV
energy without entropy = -414.10939288 energy(sigma->0) = -414.09930596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13237
total energy-change (2. order) :-0.3238151E+00 (-0.1747104E-01)
number of electron 674.0000014 magnetization 6.6346140
augmentation part 199.4751235 magnetization 6.6426080
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.611322 electrons x Angstroem
Tr[quadrupol] -14410.966099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010933 eV
added-field ion interaction -60.297818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63299E+00 rms(broyden)= 0.63176E+00
rms(prec ) = 0.70660E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1231
11.9734 2.0095 1.8540 1.8540 1.1844 1.1844 0.8030 0.8030 0.7079 0.6796
0.6030 0.6030 0.4199 0.2784 0.2784 0.3197 0.1312 0.2583 0.2433 0.2080
0.2018 0.1634 0.1424 0.0492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.34342818
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -399150.45029196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86892550
PAW double counting = 61403.04754590 -59779.41233235
entropy T*S EENTRO = 0.01828284
eigenvalues EBANDS = -2144.45653614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.41807758 eV
energy without entropy = -414.43636042 energy(sigma->0) = -414.42417186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11156
total energy-change (2. order) :-0.4222698E+00 (-0.9410404E-02)
number of electron 674.0000014 magnetization 6.1123509
augmentation part 199.5167625 magnetization 6.2437329
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.531664 electrons x Angstroem
Tr[quadrupol] -14410.604461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008270 eV
added-field ion interaction -52.440662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52925E+00 rms(broyden)= 0.52913E+00
rms(prec ) = 0.59748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1226
12.4701 2.0203 1.9398 1.9398 1.2176 1.2176 0.8089 0.8089 0.6858 0.6858
0.5905 0.5905 0.1312 0.3628 0.3302 0.2784 0.2784 0.2953 0.2953 0.2566
0.2375 0.2080 0.2017 0.1645 0.0491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.20324869
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -399130.81536456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29861788
PAW double counting = 61455.10551003 -59832.03220919
entropy T*S EENTRO = 0.01442364
eigenvalues EBANDS = -2171.23747434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.84034739 eV
energy without entropy = -414.85477102 energy(sigma->0) = -414.84515526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10972
total energy-change (2. order) :-0.2093230E+00 (-0.5491060E-02)
number of electron 674.0000014 magnetization 0.4990225
augmentation part 199.5444845 magnetization 0.6928636
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.484937 electrons x Angstroem
Tr[quadrupol] -14410.141531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006880 eV
added-field ion interaction -47.831822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52226E+00 rms(broyden)= 0.52225E+00
rms(prec ) = 0.59558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3779
18.4665 2.3752 2.3752 2.0707 1.2385 1.2385 0.8542 0.8542 0.6749 0.6749
0.6369 0.6369 0.5513 0.5513 0.2784 0.2784 0.3172 0.3172 0.1312 0.2571
0.2450 0.2081 0.2017 0.1644 0.1773 0.0491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.81347773
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -399112.03709282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96580216
PAW double counting = 61469.81148421 -59846.95203734
entropy T*S EENTRO = 0.01507810
eigenvalues EBANDS = -2194.28928286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.04967034 eV
energy without entropy = -415.06474844 energy(sigma->0) = -415.05469637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13641
total energy-change (2. order) : 0.3303322E+00 (-0.3406061E-01)
number of electron 674.0000014 magnetization 0.3866892
augmentation part 200.0823801 magnetization 0.5822166
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.322274 electrons x Angstroem
Tr[quadrupol] -14408.169298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003038 eV
added-field ion interaction -29.864409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46965E+00 rms(broyden)= 0.46779E+00
rms(prec ) = 0.47612E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3616
19.3016 2.3064 2.3064 2.0042 1.2587 1.2587 0.8698 0.8698 0.6942 0.6942
0.6586 0.6586 0.5642 0.4477 0.3111 0.2784 0.2784 0.2898 0.2898 0.1312
0.2576 0.2411 0.2080 0.2017 0.1655 0.1697 0.0491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.78473228
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -399020.09282538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.37873324
PAW double counting = 61483.70862299 -59861.73685065
entropy T*S EENTRO = 0.00628249
eigenvalues EBANDS = -2302.39093355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.71933812 eV
energy without entropy = -414.72562061 energy(sigma->0) = -414.72143228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10758
total energy-change (2. order) :-0.5104187E+00 (-0.3325682E-02)
number of electron 674.0000014 magnetization 1.1909775
augmentation part 200.0950257 magnetization 1.4097277
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.313360 electrons x Angstroem
Tr[quadrupol] -14408.290970
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002873 eV
added-field ion interaction -28.103426 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43271E+00 rms(broyden)= 0.43261E+00
rms(prec ) = 0.45497E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3314
19.2509 2.2929 2.2929 1.9465 1.2758 1.2758 0.8957 0.8957 0.7197 0.7197
0.6598 0.6598 0.5603 0.3981 0.3981 0.4584 0.2784 0.2784 0.1312 0.3104
0.2821 0.2562 0.2433 0.2081 0.2016 0.1646 0.1754 0.0491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.54588063
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -399017.83059650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.92150243
PAW double counting = 61498.22707803 -59876.41448652
entropy T*S EENTRO = 0.00468779
eigenvalues EBANDS = -2306.30672318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.22975686 eV
energy without entropy = -415.23444465 energy(sigma->0) = -415.23131946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10597
total energy-change (2. order) :-0.3334335E+00 (-0.2836013E-02)
number of electron 674.0000014 magnetization 2.6692018
augmentation part 200.0920764 magnetization 2.6955865
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.346202 electrons x Angstroem
Tr[quadrupol] -14408.777670
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003506 eV
added-field ion interaction -17.620613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38747E+00 rms(broyden)= 0.38746E+00
rms(prec ) = 0.41342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3343
19.7180 2.3422 2.3422 1.8469 1.2958 1.2958 1.0054 1.0054 0.7607 0.7607
0.5898 0.5898 0.6430 0.6430 0.5244 0.5244 0.2784 0.2784 0.3139 0.3139
0.1312 0.2576 0.2435 0.2081 0.2017 0.1948 0.1648 0.1728 0.0491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.02806039
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -399016.37739870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.64994560
PAW double counting = 61520.65059437 -59898.96308598
entropy T*S EENTRO = 0.00478992
eigenvalues EBANDS = -2318.17899643
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56319038 eV
energy without entropy = -415.56798029 energy(sigma->0) = -415.56478702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12290
total energy-change (2. order) :-0.6478937E+00 (-0.9822151E-02)
number of electron 674.0000014 magnetization 2.9832863
augmentation part 200.1026400 magnetization 2.6552378
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.295473 electrons x Angstroem
Tr[quadrupol] -14408.509103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002554 eV
added-field ion interaction -8.867573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32970E+00 rms(broyden)= 0.32969E+00
rms(prec ) = 0.39420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3558
20.7792 2.3928 2.3928 1.9153 1.2769 1.2769 1.1915 1.1915 0.7836 0.7836
0.6217 0.6217 0.6223 0.6223 0.5277 0.5277 0.3688 0.2784 0.2784 0.3245
0.1312 0.2983 0.2568 0.2425 0.2080 0.2016 0.1748 0.1646 0.1686 0.0491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.78205225
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -399000.62810146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03919762
PAW double counting = 61567.40252492 -59946.04320396
entropy T*S EENTRO = 0.00291522
eigenvalues EBANDS = -2342.38936916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21108409 eV
energy without entropy = -416.21399931 energy(sigma->0) = -416.21205583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12070
total energy-change (2. order) :-0.1926778E+00 (-0.5987431E-02)
number of electron 674.0000014 magnetization 2.5141681
augmentation part 200.1333200 magnetization 2.0709841
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.222576 electrons x Angstroem
Tr[quadrupol] -14407.202825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001449 eV
added-field ion interaction -11.992490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25322E+00 rms(broyden)= 0.25322E+00
rms(prec ) = 0.32410E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3987
22.2881 2.4156 2.4156 2.1543 1.3618 1.3618 1.2407 1.2407 0.8328 0.8328
0.6567 0.6567 0.5658 0.5658 0.5639 0.5639 0.5515 0.2784 0.2784 0.3511
0.3140 0.1312 0.2726 0.2562 0.2427 0.2081 0.2016 0.1758 0.1649 0.1660
0.0491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.65824036
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -398970.99185513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72257775
PAW double counting = 61578.26652046 -59957.03097541
entropy T*S EENTRO = 0.00299778
eigenvalues EBANDS = -2368.65416813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40376186 eV
energy without entropy = -416.40675964 energy(sigma->0) = -416.40476112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11199
total energy-change (2. order) :-0.1470059E+00 (-0.2380779E-02)
number of electron 674.0000014 magnetization 2.1778882
augmentation part 200.1627758 magnetization 1.7913163
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.198651 electrons x Angstroem
Tr[quadrupol] -14406.334812
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001154 eV
added-field ion interaction -12.481543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15823E+00 rms(broyden)= 0.15823E+00
rms(prec ) = 0.19270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4052
23.1175 2.5263 2.5263 2.0687 1.4011 1.4011 1.2592 1.2592 0.8457 0.8457
0.7259 0.7259 0.5815 0.5815 0.5516 0.5516 0.5563 0.4158 0.2784 0.2784
0.3125 0.3125 0.1312 0.2568 0.2478 0.2430 0.2081 0.2016 0.1751 0.1646
0.1663 0.0491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.16948236
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -398947.36116907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44546046
PAW double counting = 61568.42949577 -59947.13050477
entropy T*S EENTRO = 0.00210898
eigenvalues EBANDS = -2391.72854198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55076778 eV
energy without entropy = -416.55287677 energy(sigma->0) = -416.55147078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10703
total energy-change (2. order) :-0.2223877E+00 (-0.9451271E-03)
number of electron 674.0000014 magnetization 2.0609978
augmentation part 200.1852758 magnetization 1.7251090
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.186427 electrons x Angstroem
Tr[quadrupol] -14405.720639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001017 eV
added-field ion interaction -12.269690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10388E+00 rms(broyden)= 0.10388E+00
rms(prec ) = 0.11742E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3856
23.2833 2.5921 2.5921 1.9205 1.4218 1.4218 1.2785 1.2785 0.8546 0.8546
0.7213 0.7213 0.6392 0.6392 0.5373 0.5373 0.5247 0.5247 0.3649 0.2784
0.2784 0.1312 0.3186 0.3017 0.2578 0.2457 0.2414 0.2081 0.2016 0.1752
0.1646 0.1660 0.0491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.38147274
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -398931.32842126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15597270
PAW double counting = 61572.76042499 -59951.48613575
entropy T*S EENTRO = 0.00204990
eigenvalues EBANDS = -2407.88141931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77315552 eV
energy without entropy = -416.77520542 energy(sigma->0) = -416.77383882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10386
total energy-change (2. order) :-0.1499702E+00 (-0.3077517E-03)
number of electron 674.0000014 magnetization 1.8057318
augmentation part 200.1916996 magnetization 1.4859765
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.167906 electrons x Angstroem
Tr[quadrupol] -14405.383379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000825 eV
added-field ion interaction -11.551711 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10442E+00 rms(broyden)= 0.10442E+00
rms(prec ) = 0.11907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3710
23.4439 2.6795 2.6795 1.7283 1.4664 1.4664 1.3117 1.3117 0.8333 0.8333
0.8009 0.8009 0.6919 0.6919 0.5558 0.5558 0.5722 0.5722 0.3962 0.2784
0.2784 0.3191 0.3084 0.1312 0.2582 0.2501 0.2424 0.2081 0.2016 0.1905
0.1751 0.1645 0.1662 0.0491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.09964389
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -398922.60827766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98533768
PAW double counting = 61578.35844743 -59957.11698303
entropy T*S EENTRO = 0.00122396
eigenvalues EBANDS = -2417.26541840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92312567 eV
energy without entropy = -416.92434963 energy(sigma->0) = -416.92353366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10918
total energy-change (2. order) :-0.8210762E-01 (-0.4327402E-03)
number of electron 674.0000014 magnetization 1.2074169
augmentation part 200.1980002 magnetization 0.9381367
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.139998 electrons x Angstroem
Tr[quadrupol] -14404.843049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000573 eV
added-field ion interaction -9.213968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88718E-01 rms(broyden)= 0.88717E-01
rms(prec ) = 0.10367E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3836
23.9327 2.6712 2.6712 1.8220 1.6961 1.6961 1.2693 1.2693 1.0159 1.0159
0.8102 0.8102 0.7024 0.7024 0.5561 0.5561 0.5720 0.5720 0.5129 0.3828
0.2784 0.2784 0.3149 0.3052 0.1312 0.2573 0.2460 0.2427 0.2081 0.2016
0.0491 0.1752 0.1646 0.1660 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.43763872
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -398906.47431952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86006608
PAW double counting = 61586.09529968 -59964.88791537
entropy T*S EENTRO = 0.00113690
eigenvalues EBANDS = -2435.66004025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00523329 eV
energy without entropy = -417.00637019 energy(sigma->0) = -417.00561226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11400
total energy-change (2. order) :-0.5989838E-01 (-0.6042240E-03)
number of electron 674.0000014 magnetization 0.4693191
augmentation part 200.2078440 magnetization 0.3194327
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.114336 electrons x Angstroem
Tr[quadrupol] -14404.077537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000382 eV
added-field ion interaction -7.183911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62625E-01 rms(broyden)= 0.62624E-01
rms(prec ) = 0.68331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3878
24.2597 2.8013 2.3238 2.3238 1.8776 1.8776 1.2733 1.2733 1.0401 1.0401
0.8208 0.8208 0.7341 0.7341 0.5537 0.5537 0.5914 0.5914 0.5520 0.4036
0.2784 0.2784 0.1312 0.3276 0.3156 0.3055 0.2574 0.2455 0.2425 0.2081
0.2016 0.0491 0.1752 0.1645 0.1661 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.46788599
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -398884.19089458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72467539
PAW double counting = 61583.45748570 -59962.19808642
entropy T*S EENTRO = 0.00048715
eigenvalues EBANDS = -2459.94958537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06513167 eV
energy without entropy = -417.06561882 energy(sigma->0) = -417.06529405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11499
total energy-change (2. order) :-0.5479540E-01 (-0.6092802E-03)
number of electron 674.0000014 magnetization 0.2483584
augmentation part 200.2148187 magnetization 0.2543127
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.099678 electrons x Angstroem
Tr[quadrupol] -14403.381266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000291 eV
added-field ion interaction -5.965523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50290E-01 rms(broyden)= 0.50288E-01
rms(prec ) = 0.53251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3895
24.2626 2.7344 2.5618 2.5618 1.9704 1.9704 1.3201 1.3201 1.0259 1.0259
1.0633 0.8252 0.8252 0.5520 0.5520 0.5986 0.5986 0.5916 0.5916 0.5910
0.3895 0.2784 0.2784 0.1312 0.3150 0.3150 0.2864 0.2572 0.2452 0.2426
0.2081 0.2016 0.0491 0.1752 0.1645 0.1660 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.68636613
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -398864.32977417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60515130
PAW double counting = 61572.61905568 -59951.22802794
entropy T*S EENTRO = 0.00055301
eigenvalues EBANDS = -2481.09615154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11992707 eV
energy without entropy = -417.12048008 energy(sigma->0) = -417.12011141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11131
total energy-change (2. order) :-0.8705036E-01 (-0.4104592E-03)
number of electron 674.0000014 magnetization 0.0067414
augmentation part 200.2087750 magnetization 0.0528818
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.097459 electrons x Angstroem
Tr[quadrupol] -14402.967547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000278 eV
added-field ion interaction -5.251164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45918E-01 rms(broyden)= 0.45917E-01
rms(prec ) = 0.50239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3981
24.3561 3.6730 2.6735 2.0819 2.0819 1.8256 1.5889 1.3402 1.3402 1.0349
1.0349 0.8224 0.8224 0.6570 0.6570 0.5524 0.5524 0.5911 0.5911 0.5816
0.4294 0.3731 0.2784 0.2784 0.1312 0.3167 0.3072 0.2765 0.2572 0.2447
0.2429 0.2081 0.2016 0.0491 0.1752 0.1645 0.1660 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.40073780
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -398853.47483546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49944599
PAW double counting = 61574.11183892 -59952.66535776
entropy T*S EENTRO = 0.00054348
eigenvalues EBANDS = -2492.70225088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20697744 eV
energy without entropy = -417.20752092 energy(sigma->0) = -417.20715860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11932
total energy-change (2. order) :-0.1297945E+00 (-0.7287695E-03)
number of electron 674.0000014 magnetization -0.2510623
augmentation part 200.1978539 magnetization -0.1679571
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.098129 electrons x Angstroem
Tr[quadrupol] -14402.566919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000282 eV
added-field ion interaction -4.994446 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34764E-01 rms(broyden)= 0.34763E-01
rms(prec ) = 0.38055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4257
24.5918 5.1612 2.3362 2.3362 2.0125 1.8344 1.8344 1.3391 1.3391 1.0295
1.0295 0.8215 0.8215 0.7541 0.7541 0.5515 0.5515 0.5948 0.5948 0.5718
0.5718 0.3926 0.2784 0.2784 0.1312 0.3287 0.3152 0.3059 0.0491 0.2650
0.2572 0.2447 0.2428 0.2081 0.2016 0.1752 0.1645 0.1660 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.65745173
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -398844.09755707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35930831
PAW double counting = 61578.34748937 -59956.88749163
entropy T*S EENTRO = 0.00099248
eigenvalues EBANDS = -2502.33986558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33677192 eV
energy without entropy = -417.33776441 energy(sigma->0) = -417.33710275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12031
total energy-change (2. order) :-0.1064852E+00 (-0.6333252E-03)
number of electron 674.0000014 magnetization -0.3837629
augmentation part 200.1946011 magnetization -0.2611063
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.106195 electrons x Angstroem
Tr[quadrupol] -14402.300556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000330 eV
added-field ion interaction -5.088160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34076E-01 rms(broyden)= 0.34075E-01
rms(prec ) = 0.38019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4420
24.7069 6.1881 2.5572 2.5572 1.9351 1.8168 1.8168 1.3361 1.3361 1.0155
1.0155 0.8225 0.8225 0.9456 0.7341 0.5521 0.5521 0.5972 0.5972 0.6079
0.6079 0.4306 0.3821 0.2784 0.2784 0.1312 0.3205 0.3031 0.3031 0.0491
0.2580 0.2554 0.2452 0.2427 0.2081 0.2016 0.1752 0.1645 0.1660 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.56368993
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -398837.46312196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23909050
PAW double counting = 61576.84615060 -59955.38329749
entropy T*S EENTRO = 0.00085572
eigenvalues EBANDS = -2508.86952489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44325713 eV
energy without entropy = -417.44411285 energy(sigma->0) = -417.44354237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11821
total energy-change (2. order) :-0.7874588E-01 (-0.4758012E-03)
number of electron 674.0000014 magnetization -0.2471026
augmentation part 200.1946565 magnetization -0.1109773
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.119705 electrons x Angstroem
Tr[quadrupol] -14402.189925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000419 eV
added-field ion interaction -5.021148 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31549E-01 rms(broyden)= 0.31549E-01
rms(prec ) = 0.35138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4580
24.6167 7.2063 2.6206 2.6206 1.9613 1.8936 1.8936 1.3259 1.3259 1.2493
1.0285 1.0285 0.8232 0.8232 0.7061 0.7061 0.5521 0.5521 0.6558 0.5896
0.5896 0.5310 0.4018 0.2784 0.2784 0.3488 0.1312 0.0491 0.3137 0.3126
0.2839 0.2574 0.2433 0.2443 0.2521 0.2081 0.2016 0.1752 0.1645 0.1660
0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.63061259
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -398834.29385053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.15275200
PAW double counting = 61574.28989841 -59952.83490325
entropy T*S EENTRO = 0.00093979
eigenvalues EBANDS = -2512.09035248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52200301 eV
energy without entropy = -417.52294279 energy(sigma->0) = -417.52231627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11981
total energy-change (2. order) :-0.6785273E-01 (-0.4059366E-03)
number of electron 674.0000014 magnetization -0.0360051
augmentation part 200.1918450 magnetization 0.0567954
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.134071 electrons x Angstroem
Tr[quadrupol] -14402.243821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000526 eV
added-field ion interaction -5.223735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24551E-01 rms(broyden)= 0.24550E-01
rms(prec ) = 0.26876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4705
24.4649 8.2592 2.6771 2.6771 2.0276 2.0276 1.7076 1.7076 1.3240 1.3240
1.0010 1.0010 0.8222 0.8222 0.7584 0.7584 0.6992 0.5520 0.5520 0.5925
0.5925 0.5435 0.4489 0.3799 0.2784 0.2784 0.1312 0.0491 0.3306 0.3131
0.3060 0.2781 0.2081 0.2016 0.2573 0.2430 0.2468 0.2453 0.1752 0.1645
0.1660 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.42791847
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -398836.09882293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09625920
PAW double counting = 61574.48940214 -59953.05212493
entropy T*S EENTRO = 0.00082342
eigenvalues EBANDS = -2510.07621156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58985574 eV
energy without entropy = -417.59067916 energy(sigma->0) = -417.59013021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11657
total energy-change (2. order) :-0.4583794E-01 (-0.2674883E-03)
number of electron 674.0000014 magnetization 0.0300217
augmentation part 200.1875552 magnetization 0.0633450
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.149980 electrons x Angstroem
Tr[quadrupol] -14402.034401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000658 eV
added-field ion interaction -10.318415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17377E-01 rms(broyden)= 0.17377E-01
rms(prec ) = 0.20062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4848
24.4433 9.1494 2.8048 2.8048 2.0534 2.0534 1.8437 1.8437 1.3222 1.3222
0.9986 0.9986 0.8220 0.8220 0.8769 0.7457 0.7457 0.5521 0.5521 0.5910
0.5910 0.5519 0.5519 0.4130 0.3747 0.2784 0.2784 0.1312 0.0491 0.3209
0.3091 0.3091 0.2081 0.2016 0.2712 0.2573 0.2428 0.2452 0.2452 0.1752
0.1645 0.1660 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.33310666
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -398838.04451003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.06576145
PAW double counting = 61574.70963062 -59953.26806676
entropy T*S EENTRO = 0.00072168
eigenvalues EBANDS = -2503.05523777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63569369 eV
energy without entropy = -417.63641537 energy(sigma->0) = -417.63593425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11252
total energy-change (2. order) :-0.3967277E-01 (-0.1601811E-03)
number of electron 674.0000014 magnetization -0.0156041
augmentation part 200.1872576 magnetization -0.0067946
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.166569 electrons x Angstroem
Tr[quadrupol] -14401.903408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000812 eV
added-field ion interaction -13.447633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15595E-01 rms(broyden)= 0.15595E-01
rms(prec ) = 0.19045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5057
24.5325 10.2572 2.9471 2.9471 2.0697 2.0697 1.9031 1.9031 1.3223 1.3223
1.0240 1.0240 0.8222 0.8222 0.9013 0.9013 0.5521 0.5521 0.6635 0.6635
0.5913 0.5913 0.5523 0.5523 0.3932 0.2784 0.2784 0.3618 0.1312 0.0491
0.3169 0.3122 0.2998 0.2081 0.2016 0.2700 0.2572 0.2449 0.2449 0.2426
0.1752 0.1645 0.1660 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.20373517
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -398838.13361227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.02920611
PAW double counting = 61574.68058173 -59953.23669906
entropy T*S EENTRO = 0.00057771
eigenvalues EBANDS = -2499.84205631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67536645 eV
energy without entropy = -417.67594417 energy(sigma->0) = -417.67555902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11230
total energy-change (2. order) :-0.3931423E-01 (-0.1135395E-03)
number of electron 674.0000014 magnetization -0.0250388
augmentation part 200.1900338 magnetization -0.0125426
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.175675 electrons x Angstroem
Tr[quadrupol] -14401.877803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000903 eV
added-field ion interaction -14.706975 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13489E-01 rms(broyden)= 0.13489E-01
rms(prec ) = 0.15797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5561
24.5535 11.0039 3.1628 2.4379 1.8369 1.8369 1.4000 1.4000 1.5318 1.2995
1.2995 0.7332 0.7332 0.7065 0.7065 0.5823 0.5823 0.5432 0.5065 0.5065
0.0456 0.4080 0.4080 0.1125 0.3326 0.3149 0.3120 0.3120 0.1774 0.1690
0.1662 0.1662 0.2893 0.2088 0.2015 0.2687 0.2568 0.2423 0.2449 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.94430160
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -398838.09071693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98536277
PAW double counting = 61574.48494310 -59953.05478472
entropy T*S EENTRO = 0.00059447
eigenvalues EBANDS = -2498.60728147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71468069 eV
energy without entropy = -417.71527516 energy(sigma->0) = -417.71487885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10247
total energy-change (2. order) :-0.2048092E-01 (-0.3652554E-04)
number of electron 674.0000014 magnetization -0.0124679
augmentation part 200.1913206 magnetization -0.0002193
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.178896 electrons x Angstroem
Tr[quadrupol] -14401.872124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000936 eV
added-field ion interaction -14.976656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12571E-01 rms(broyden)= 0.12571E-01
rms(prec ) = 0.14734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5452
24.5427 11.2745 3.3004 2.3798 1.8110 1.8110 1.7910 1.4032 1.4032 1.3063
1.3063 0.7358 0.7358 0.5922 0.5922 0.6985 0.6985 0.5724 0.5724 0.5607
0.0441 0.1083 0.4273 0.4036 0.3568 0.1775 0.1699 0.1659 0.1667 0.3282
0.3282 0.3236 0.3052 0.2923 0.2083 0.2015 0.2683 0.2563 0.2425 0.2466
0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.67458719
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -398837.85169727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.96235263
PAW double counting = 61575.32300613 -59953.90008954
entropy T*S EENTRO = 0.00058699
eigenvalues EBANDS = -2498.56680820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73516161 eV
energy without entropy = -417.73574860 energy(sigma->0) = -417.73535727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8868
total energy-change (2. order) :-0.5187710E-02 (-0.8986312E-05)
number of electron 674.0000014 magnetization -0.0237889
augmentation part 200.1907549 magnetization -0.0147821
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.182486 electrons x Angstroem
Tr[quadrupol] -14401.924107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000974 eV
added-field ion interaction -14.732691 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12001E-01 rms(broyden)= 0.12001E-01
rms(prec ) = 0.14199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5419
24.5949 11.4564 3.5538 2.3831 1.8170 1.8170 1.8266 1.4053 1.4053 1.5420
1.2847 0.7268 0.7268 0.7662 0.7662 0.5794 0.5794 0.6393 0.6393 0.5558
0.0441 0.4988 0.1068 0.4242 0.3982 0.3456 0.1774 0.1695 0.1659 0.1667
0.3223 0.3223 0.3129 0.3048 0.2015 0.2083 0.2719 0.2668 0.2555 0.2424
0.2449 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.91851493
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -398838.72375296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.95956463
PAW double counting = 61575.51254645 -59954.08623400
entropy T*S EENTRO = 0.00062749
eigenvalues EBANDS = -2497.94451632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74034932 eV
energy without entropy = -417.74097681 energy(sigma->0) = -417.74055848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8778
total energy-change (2. order) :-0.3941462E-02 (-0.8359701E-05)
number of electron 674.0000014 magnetization -0.0380213
augmentation part 200.1903299 magnetization -0.0267789
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.187352 electrons x Angstroem
Tr[quadrupol] -14401.983857
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001027 eV
added-field ion interaction -14.566538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11677E-01 rms(broyden)= 0.11677E-01
rms(prec ) = 0.13940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5434
24.6285 11.6732 3.8527 2.4459 1.8141 1.8141 1.8711 1.8711 1.4047 1.4047
1.1988 0.9352 0.7365 0.7365 0.8025 0.5850 0.5850 0.6531 0.6531 0.5767
0.5767 0.0445 0.0987 0.4350 0.3942 0.3942 0.3429 0.1769 0.1686 0.1659
0.1666 0.2015 0.2085 0.3174 0.3174 0.2945 0.3124 0.2707 0.2562 0.2504
0.2425 0.2448 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.08461531
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -398839.78835170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.95689884
PAW double counting = 61575.46558283 -59954.03512493
entropy T*S EENTRO = 0.00063093
eigenvalues EBANDS = -2497.05144254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74429078 eV
energy without entropy = -417.74492171 energy(sigma->0) = -417.74450109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8425
total energy-change (2. order) :-0.1941594E-02 (-0.6393264E-05)
number of electron 674.0000014 magnetization -0.0349781
augmentation part 200.1899589 magnetization -0.0210367
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.191478 electrons x Angstroem
Tr[quadrupol] -14402.038735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001073 eV
added-field ion interaction -14.316031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11139E-01 rms(broyden)= 0.11139E-01
rms(prec ) = 0.13325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5394
24.6175 11.8599 4.0839 2.4850 1.9928 1.9928 1.7864 1.7864 1.4047 1.4047
1.1561 1.1561 0.8404 0.7352 0.7352 0.5839 0.5839 0.6603 0.6603 0.5786
0.5786 0.0441 0.5341 0.4429 0.1057 0.4021 0.3663 0.1771 0.1689 0.1660
0.1666 0.2015 0.2084 0.3316 0.3113 0.3113 0.3146 0.2934 0.2696 0.2560
0.2472 0.2421 0.2444 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.33507579
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -398840.66310954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.95476574
PAW double counting = 61575.29151895 -59953.85870066
entropy T*S EENTRO = 0.00064564
eigenvalues EBANDS = -2496.42932876
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74623237 eV
energy without entropy = -417.74687801 energy(sigma->0) = -417.74644758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7566
total energy-change (2. order) :-0.5158031E-03 (-0.2660642E-05)
number of electron 674.0000014 magnetization -0.0301667
augmentation part 200.1894744 magnetization -0.0173778
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.194280 electrons x Angstroem
Tr[quadrupol] -14402.092225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001104 eV
added-field ion interaction -13.945871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10609E-01 rms(broyden)= 0.10609E-01
rms(prec ) = 0.12704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5228
21.9384 11.9112 4.1475 2.4295 1.9840 1.5620 1.5620 1.3455 1.3455 1.1066
1.1066 0.7533 0.7533 0.6674 0.6674 0.5602 0.5602 0.6350 0.5694 0.0453
0.1013 0.4131 0.4131 0.3886 0.3518 0.1751 0.1647 0.1693 0.1668 0.2016
0.3196 0.3108 0.2929 0.2929 0.2692 0.2556 0.2383 0.2470 0.2449 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.70520487
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -398841.47962774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.95454319
PAW double counting = 61575.27479715 -59953.84177525
entropy T*S EENTRO = 0.00064316
eigenvalues EBANDS = -2495.98343401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74674818 eV
energy without entropy = -417.74739134 energy(sigma->0) = -417.74696256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7078
total energy-change (2. order) :-0.3440539E-03 (-0.1744555E-05)
number of electron 674.0000014 magnetization -0.0227081
augmentation part 200.1888181 magnetization -0.0112362
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.196974 electrons x Angstroem
Tr[quadrupol] -14402.142678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001135 eV
added-field ion interaction -13.551523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10235E-01 rms(broyden)= 0.10235E-01
rms(prec ) = 0.12318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5032
21.9241 11.9725 4.2382 2.3569 2.0147 1.5992 1.5992 1.3859 1.3859 1.0408
1.0408 0.8487 0.8487 0.6307 0.6307 0.5526 0.5526 0.6461 0.5798 0.0464
0.4452 0.4452 0.1040 0.4316 0.3878 0.3394 0.1752 0.1646 0.1697 0.1665
0.2016 0.3167 0.3007 0.3007 0.2896 0.2692 0.2564 0.2389 0.2469 0.2450
0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.09952149
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -398842.23422786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.95503508
PAW double counting = 61574.88273356 -59953.44348797
entropy T*S EENTRO = 0.00065800
eigenvalues EBANDS = -2495.63022500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74709223 eV
energy without entropy = -417.74775023 energy(sigma->0) = -417.74731156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6512
total energy-change (2. order) : 0.3128294E-04 (-0.7666828E-06)
number of electron 674.0000014 magnetization -0.0245461
augmentation part 200.1884577 magnetization -0.0152068
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.199062 electrons x Angstroem
Tr[quadrupol] -14402.192877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001159 eV
added-field ion interaction -13.101290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99929E-02 rms(broyden)= 0.99929E-02
rms(prec ) = 0.12039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4956
21.9309 11.9690 4.3830 2.3162 1.9607 1.6847 1.6847 1.3587 1.3587 1.2680
1.2680 0.8884 0.8884 0.6597 0.6597 0.5233 0.5233 0.6462 0.6462 0.0473
0.4993 0.4993 0.1032 0.4475 0.3896 0.1752 0.1646 0.1692 0.1666 0.3411
0.2016 0.3238 0.3113 0.2934 0.2934 0.2343 0.2725 0.2587 0.2693 0.2422
0.2499 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.54973087
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -398842.92000283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.95563323
PAW double counting = 61574.80325387 -59953.36403958
entropy T*S EENTRO = 0.00067233
eigenvalues EBANDS = -2495.39520930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74706095 eV
energy without entropy = -417.74773328 energy(sigma->0) = -417.74728506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6867
total energy-change (2. order) :-0.1352644E-03 (-0.1303155E-05)
number of electron 674.0000014 magnetization -0.0181621
augmentation part 200.1880858 magnetization -0.0089572
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.203003 electrons x Angstroem
Tr[quadrupol] -14402.229480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001206 eV
added-field ion interaction -13.360674 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96617E-02 rms(broyden)= 0.96617E-02
rms(prec ) = 0.11635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4955
21.9063 11.9761 4.5616 2.4555 2.1228 2.1228 1.4933 1.4933 1.2632 1.2632
1.3776 0.8675 0.8675 0.7868 0.6766 0.6766 0.5473 0.5473 0.6626 0.5650
0.0459 0.4614 0.4614 0.1031 0.4293 0.3899 0.1752 0.1646 0.1693 0.1665
0.3406 0.2017 0.3225 0.3016 0.3016 0.2251 0.2951 0.2680 0.2636 0.2533
0.2421 0.2454 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.29029987
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -398843.95810460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.95476119
PAW double counting = 61574.47341462 -59953.03396864
entropy T*S EENTRO = 0.00066556
eigenvalues EBANDS = -2494.09716468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74719621 eV
energy without entropy = -417.74786177 energy(sigma->0) = -417.74741806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6429
total energy-change (2. order) : 0.1960110E-04 (-0.9643696E-06)
number of electron 674.0000014 magnetization -0.0156114
augmentation part 200.1876838 magnetization -0.0083888
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.206975 electrons x Angstroem
Tr[quadrupol] -14402.106988
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001253 eV
added-field ion interaction -16.709745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93711E-02 rms(broyden)= 0.93711E-02
rms(prec ) = 0.11251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4925
21.9008 11.9859 4.7332 2.4475 2.3738 2.3738 1.3459 1.3459 1.4885 1.4885
1.2706 0.8997 0.8997 0.6966 0.6966 0.7676 0.6004 0.6004 0.6664 0.6176
0.4834 0.4834 0.0470 0.0948 0.4281 0.3907 0.3630 0.1751 0.1645 0.1686
0.1666 0.3406 0.2017 0.3210 0.3064 0.2998 0.2934 0.2261 0.2687 0.2612
0.2528 0.2421 0.2463 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.94118177
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -398844.84015545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.95435999
PAW double counting = 61574.31635756 -59952.87683753
entropy T*S EENTRO = 0.00066711
eigenvalues EBANDS = -2489.86565051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74717661 eV
energy without entropy = -417.74784372 energy(sigma->0) = -417.74739898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6200
total energy-change (2. order) : 0.5438293E-04 (-0.8260872E-06)
number of electron 674.0000014 magnetization -0.0088481
augmentation part 200.1873932 magnetization -0.0026816
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.209556 electrons x Angstroem
Tr[quadrupol] -14402.134364
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001285 eV
added-field ion interaction -16.918098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89187E-02 rms(broyden)= 0.89186E-02
rms(prec ) = 0.10794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2619
12.5112 10.0022 3.5215 3.0377 2.1818 2.1818 1.3464 1.3464 1.3980 1.1442
1.1442 0.8320 0.7491 0.6860 0.6860 0.5765 0.5765 0.0319 0.6018 0.5041
0.0975 0.4160 0.4160 0.3886 0.3886 0.1721 0.1721 0.1645 0.1661 0.3250
0.3250 0.3055 0.3055 0.2923 0.2690 0.2320 0.2367 0.2516 0.2463 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.73279702
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -398845.65918476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.95391202
PAW double counting = 61574.20270626 -59952.76396033
entropy T*S EENTRO = 0.00067141
eigenvalues EBANDS = -2488.83696430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74712223 eV
energy without entropy = -417.74779363 energy(sigma->0) = -417.74734603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6367
total energy-change (2. order) : 0.4660178E-06 (-0.8500426E-06)
number of electron 674.0000014 magnetization -0.0088481
augmentation part 200.1873932 magnetization -0.0026816
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.212314 electrons x Angstroem
Tr[quadrupol] -14402.160582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001319 eV
added-field ion interaction -17.140802 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.51005857
Ewald energy TEWEN = 348902.67226716
-Hartree energ DENC = -398846.48656928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.95358950
PAW double counting = 61574.14538853 -59952.70670600
entropy T*S EENTRO = 0.00066817
eigenvalues EBANDS = -2487.78645172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74712176 eV
energy without entropy = -417.74778993 energy(sigma->0) = -417.74734448
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.7540 2 -73.7537 3 -73.7573 4 -73.7434 5 -73.7456
6 -73.7276 7 -73.7449 8 -73.7437 9 -73.7304 10 -73.7442
11 -73.7440 12 -73.7469 13 -73.7292 14 -73.7430 15 -73.7444
16 -73.7198 17 -74.2884 18 -74.2821 19 -74.2997 20 -74.2938
21 -74.2867 22 -74.2942 23 -74.2838 24 -74.2615 25 -74.2849
26 -74.2916 27 -74.2872 28 -74.2624 29 -74.2985 30 -74.2901
31 -74.2567 32 -74.2918 33 -74.3144 34 -74.3020 35 -74.3218
36 -74.3038 37 -74.2963 38 -74.3054 39 -74.3033 40 -74.2966
41 -74.2980 42 -74.3125 43 -74.3051 44 -74.3017 45 -74.2978
46 -74.3059 47 -74.2993 48 -74.2908 49 -73.8730 50 -73.7687
51 -74.1175 52 -73.7773 53 -73.7701 54 -73.7991 55 -73.7705
56 -73.8127 57 -73.7747 58 -73.7787 59 -73.7931 60 -73.8050
61 -73.8097 62 -73.7858 63 -73.8160 64 -73.8076 65 -40.6718
66 -40.2190 67 -39.4473 68 -40.5380 69 -77.3726 70 -76.9351
71 -76.4505 72 -76.4000 73 -94.8517
E-fermi : -0.1224 XC(G=0): -5.1513 alpha+bet : -5.4092
Fermi energy: -0.1223569962
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2768 1.00000
2 -21.7761 1.00000
3 -21.1632 1.00000
4 -20.6191 1.00000
5 -10.6088 1.00000
6 -9.7305 1.00000
7 -9.3580 1.00000
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300 -0.8533 1.00000
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316 -0.3438 1.00000
317 -0.3303 1.00000
318 -0.2813 1.00003
319 -0.2624 1.00027
320 -0.2601 1.00034
321 -0.2532 1.00068
322 -0.1538 0.93234
323 -0.1435 0.82441
324 -0.1031 0.19962
325 -0.0990 0.14889
326 -0.0868 0.03600
327 -0.0837 0.01718
328 -0.0830 0.01349
329 -0.0818 0.00714
330 -0.0798 -0.00216
331 -0.0772 -0.01178
332 -0.0753 -0.01779
333 -0.0732 -0.02323
334 -0.0689 -0.03089
335 -0.0480 -0.02820
336 -0.0298 -0.01258
337 -0.0278 -0.01116
338 -0.0251 -0.00952
339 0.1182 -0.00000
340 0.1343 -0.00000
341 0.1396 -0.00000
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343 0.1534 -0.00000
344 0.1581 -0.00000
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347 0.1707 -0.00000
348 0.1741 -0.00000
349 0.1769 -0.00000
350 0.1798 -0.00000
351 0.1810 -0.00000
352 0.1865 -0.00000
353 0.3147 -0.00000
354 0.4389 -0.00000
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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) -37.59672
E6 (eV) : -19.8649
E8 (eV) : -17.7318
% E8 : 47.16
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65218 1353.65218 1353.65218
Ewald 384549.16190383840.97650************ -180.21046 211.07004 119.49158
Hartree394833.79492394268.42836************ -72.60096 170.58928 164.80034
E(xc) -2989.83401 -2990.51974 -3009.77386 -0.45336 0.10837 -0.29616
Local ************************797519.84090 231.08829 -375.75709 -289.74598
n-local 307.59148 307.48210 241.99916 0.08429 -0.28659 -0.71248
augment 3335.91681 3337.26649 3451.35528 1.01638 -0.76315 0.28953
Kinetic 9848.31226 9854.00770 10172.79003 19.99673 -3.89578 7.05018
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.56568 -39.50911 -26.55202 0.00019 -0.02061 -0.03304
-------------------------------------------------------------------------------------
Total -66.91910 -69.80843 -2.05314 -1.07891 1.04448 0.84396
in kB -34.66790 -36.16475 -1.06364 -0.55893 0.54110 0.43722
external pressure = -23.97 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.958E+00 0.181E+00 0.286E+04 0.962E+00 -.178E+00 -.286E+04 -.578E-02 -.575E-02 -.916E+00 0.248E-02 0.396E-02 -.759E-01
-.339E+00 -.454E+00 0.286E+04 0.335E+00 0.460E+00 -.286E+04 0.196E-02 -.105E-01 -.915E+00 0.899E-03 0.650E-02 -.731E-01
-.608E-02 -.140E+00 0.286E+04 -.262E-02 0.138E+00 -.286E+04 0.453E-02 -.723E-03 -.921E+00 0.486E-02 0.668E-02 -.767E-01
-.158E+00 -.292E+00 0.286E+04 0.133E+00 0.296E+00 -.286E+04 0.152E-01 -.904E-02 -.976E+00 0.682E-02 0.829E-02 -.740E-01
-.123E+01 -.734E+00 0.286E+04 0.122E+01 0.701E+00 -.285E+04 0.278E-01 0.444E-01 -.930E+00 0.412E-02 -.441E-02 -.747E-01
-.284E+01 -.126E+01 0.286E+04 0.274E+01 0.123E+01 -.286E+04 0.118E+00 0.500E-01 -.952E+00 0.836E-02 0.940E-03 -.747E-01
-.837E+00 -.401E+00 0.286E+04 0.827E+00 0.377E+00 -.286E+04 0.779E-02 0.229E-01 -.963E+00 0.637E-02 -.650E-03 -.774E-01
-.626E+00 -.671E+00 0.286E+04 0.590E+00 0.693E+00 -.286E+04 0.426E-01 -.100E-01 -.937E+00 0.237E-02 -.379E-03 -.719E-01
0.198E+00 0.255E+01 0.286E+04 -.202E+00 -.247E+01 -.286E+04 0.526E-02 -.986E-01 -.968E+00 -.951E-03 0.225E-02 -.755E-01
0.205E+00 0.151E+01 0.286E+04 -.187E+00 -.145E+01 -.285E+04 -.128E-01 -.678E-01 -.942E+00 -.509E-02 -.248E-02 -.755E-01
0.219E+00 0.639E+00 0.286E+04 -.196E+00 -.622E+00 -.286E+04 -.136E-01 -.164E-01 -.972E+00 -.676E-02 0.321E-03 -.749E-01
0.716E+00 0.870E+00 0.286E+04 -.739E+00 -.836E+00 -.286E+04 0.215E-01 -.447E-01 -.958E+00 -.222E-02 -.507E-04 -.766E-01
0.194E+01 -.604E+00 0.286E+04 -.188E+01 0.574E+00 -.286E+04 -.819E-01 0.457E-01 -.951E+00 -.284E-02 -.319E-02 -.760E-01
0.135E+01 -.325E+00 0.286E+04 -.133E+01 0.299E+00 -.286E+04 -.299E-01 0.368E-01 -.943E+00 -.475E-02 -.524E-02 -.778E-01
0.144E+01 -.396E+00 0.286E+04 -.139E+01 0.396E+00 -.286E+04 -.644E-01 0.148E-01 -.947E+00 -.784E-02 -.400E-02 -.736E-01
0.684E+00 -.110E+00 0.286E+04 -.684E+00 0.124E+00 -.286E+04 0.772E-03 -.434E-02 -.834E+00 -.576E-02 -.857E-02 -.757E-01
-.169E-01 -.254E+01 0.106E+04 0.221E-01 0.252E+01 -.106E+04 0.134E-01 0.400E-01 -.604E+00 -.230E-02 0.189E-02 0.225E-01
0.102E+00 0.438E+00 0.106E+04 -.818E-01 -.438E+00 -.106E+04 -.310E-01 -.212E-01 -.575E+00 0.535E-02 -.483E-03 0.236E-01
-.181E+01 -.153E+01 0.105E+04 0.180E+01 0.153E+01 -.105E+04 0.839E-02 -.293E-02 -.657E+00 0.109E-02 0.853E-02 0.257E-01
0.629E+01 -.355E+01 0.105E+04 -.628E+01 0.354E+01 -.105E+04 -.571E-01 0.639E-01 -.684E+00 -.120E-02 -.569E-02 0.249E-01
-.193E+01 0.268E+01 0.106E+04 0.190E+01 -.266E+01 -.106E+04 0.537E-01 -.153E-01 -.593E+00 -.608E-02 0.165E-02 0.216E-01
0.132E+01 0.685E+01 0.106E+04 -.132E+01 -.682E+01 -.105E+04 0.374E-01 -.931E-01 -.673E+00 -.489E-02 -.627E-02 0.234E-01
0.174E+01 0.107E+01 0.106E+04 -.173E+01 -.103E+01 -.106E+04 -.318E-01 -.392E-01 -.566E+00 0.304E-02 0.482E-02 0.242E-01
0.496E+01 0.309E+01 0.105E+04 -.486E+01 -.302E+01 -.105E+04 -.181E+00 -.106E+00 -.697E+00 0.665E-02 -.357E-02 0.229E-01
-.329E+01 0.642E+00 0.107E+04 0.328E+01 -.619E+00 -.107E+04 -.245E-02 -.555E-01 -.580E+00 0.641E-03 0.155E-02 0.291E-01
0.678E-01 -.426E+01 0.106E+04 -.698E-01 0.423E+01 -.106E+04 -.200E-01 0.156E-01 -.619E+00 0.293E-02 0.738E-02 0.315E-01
-.302E+01 -.339E+01 0.106E+04 0.300E+01 0.338E+01 -.106E+04 0.101E+00 0.470E-01 -.628E+00 -.475E-02 -.381E-02 0.300E-01
0.164E+01 -.640E+01 0.106E+04 -.165E+01 0.631E+01 -.106E+04 0.151E-01 0.154E+00 -.642E+00 -.175E-02 0.667E-03 0.292E-01
-.189E+01 0.104E+01 0.106E+04 0.188E+01 -.102E+01 -.106E+04 -.666E-02 0.277E-01 -.649E+00 0.490E-02 -.307E-02 0.256E-01
0.152E+00 0.210E+01 0.106E+04 -.154E+00 -.208E+01 -.106E+04 -.181E-01 -.433E-01 -.610E+00 -.328E-02 -.104E-02 0.251E-01
-.436E+01 0.478E+01 0.106E+04 0.426E+01 -.473E+01 -.106E+04 0.156E+00 -.632E-01 -.638E+00 -.670E-02 -.537E-02 0.256E-01
-.263E-01 -.202E+00 0.106E+04 0.399E-01 0.220E+00 -.106E+04 0.475E-02 -.406E-01 -.587E+00 0.633E-02 0.270E-02 0.269E-01
-.140E+01 0.144E+02 -.756E+03 0.120E+01 -.143E+02 0.756E+03 0.221E+00 -.112E+00 0.148E+00 -.231E-02 0.162E-02 0.146E+00
0.109E+02 -.164E+02 -.771E+03 -.109E+02 0.163E+02 0.771E+03 0.326E-03 0.161E+00 0.224E+00 0.480E-02 -.182E-02 0.147E+00
0.184E+02 0.971E+01 -.787E+03 -.181E+02 -.957E+01 0.787E+03 -.252E+00 -.155E+00 0.110E+00 0.384E-02 -.256E-02 0.137E+00
0.880E+01 -.703E+01 -.778E+03 -.880E+01 0.704E+01 0.778E+03 -.194E-01 -.159E-02 0.424E+00 0.162E-02 -.145E-02 0.137E+00
-.385E+01 0.155E+02 -.771E+03 0.391E+01 -.155E+02 0.771E+03 -.531E-01 -.336E-01 0.503E+00 -.331E-02 0.199E-02 0.138E+00
-.755E+00 -.110E+00 -.784E+03 0.788E+00 0.118E+00 0.784E+03 -.274E-01 -.996E-02 0.459E+00 -.520E-02 0.209E-02 0.135E+00
0.391E+01 0.148E+02 -.776E+03 -.391E+01 -.148E+02 0.775E+03 -.403E-02 -.459E-02 0.422E+00 -.315E-02 0.293E-03 0.133E+00
0.508E+01 -.695E+01 -.777E+03 -.504E+01 0.696E+01 0.776E+03 -.489E-01 -.509E-03 0.500E+00 0.289E-02 -.663E-03 0.137E+00
-.104E+02 -.730E+01 -.775E+03 0.104E+02 0.728E+01 0.774E+03 0.601E-02 0.172E-01 0.456E+00 -.521E-02 0.307E-02 0.147E+00
-.152E+02 0.934E+01 -.750E+03 0.152E+02 -.942E+01 0.750E+03 -.142E-02 0.735E-01 0.487E+00 -.322E-02 0.258E-02 0.148E+00
-.921E+01 -.147E+02 -.746E+03 0.921E+01 0.147E+02 0.746E+03 0.201E-01 -.147E-01 0.382E+00 -.112E-02 0.318E-02 0.155E+00
-.888E+00 0.416E+01 -.775E+03 0.900E+00 -.421E+01 0.774E+03 -.217E-01 0.407E-01 0.507E+00 0.188E-02 -.141E-02 0.138E+00
-.508E+01 -.776E+01 -.780E+03 0.506E+01 0.775E+01 0.779E+03 0.144E-01 0.757E-02 0.449E+00 -.257E-02 0.302E-03 0.142E+00
0.359E+01 0.361E+01 -.779E+03 -.365E+01 -.358E+01 0.779E+03 0.482E-01 -.360E-01 0.499E+00 0.427E-02 -.295E-02 0.133E+00
0.658E+00 -.149E+02 -.769E+03 -.724E+00 0.149E+02 0.768E+03 0.656E-01 -.246E-01 0.517E+00 0.488E-02 -.270E-02 0.143E+00
-.368E+01 0.460E+01 -.786E+03 0.367E+01 -.460E+01 0.785E+03 0.775E-02 0.338E-03 0.373E+00 0.220E-02 -.145E-02 0.139E+00
-.425E+02 0.219E+02 -.242E+04 0.431E+02 -.220E+02 0.242E+04 -.549E+00 0.614E-01 0.154E+01 0.959E-03 0.126E-01 0.264E+00
0.362E+01 0.820E+02 -.257E+04 -.345E+01 -.824E+02 0.256E+04 -.178E+00 0.320E+00 0.101E+01 0.624E-02 0.179E-01 0.228E+00
0.591E+02 0.189E+02 -.244E+04 -.592E+02 -.191E+02 0.243E+04 0.373E-01 0.130E+00 0.220E+01 0.215E-01 0.652E-02 0.234E+00
-.329E+02 0.538E+02 -.260E+04 0.329E+02 -.539E+02 0.260E+04 -.940E-02 0.122E-01 0.695E+00 -.619E-02 0.186E-01 0.234E+00
0.104E+02 -.870E+02 -.253E+04 -.103E+02 0.874E+02 0.253E+04 -.169E+00 -.351E+00 0.861E+00 0.156E-01 -.156E-01 0.242E+00
0.506E+01 -.214E+02 -.263E+04 -.507E+01 0.214E+02 0.263E+04 0.543E-02 -.114E-01 0.946E+00 0.599E-02 -.582E-02 0.216E+00
0.438E+02 -.504E+02 -.259E+04 -.440E+02 0.507E+02 0.259E+04 0.124E+00 -.228E+00 0.776E+00 0.123E-01 -.574E-02 0.218E+00
0.121E+01 0.119E+02 -.263E+04 -.121E+01 -.119E+02 0.263E+04 0.490E-02 0.228E-01 0.970E+00 -.250E-03 0.424E-02 0.214E+00
0.341E+02 0.437E+02 -.260E+04 -.343E+02 -.440E+02 0.260E+04 0.173E+00 0.331E+00 0.122E+01 0.636E-02 0.202E-02 0.211E+00
0.393E+02 0.663E+01 -.260E+04 -.397E+02 -.662E+01 0.260E+04 0.359E+00 -.973E-02 0.110E+01 -.100E-02 0.240E-02 0.217E+00
-.569E+01 0.166E+02 -.263E+04 0.568E+01 -.166E+02 0.263E+04 0.269E-01 0.696E-02 0.984E+00 -.679E-02 0.291E-02 0.216E+00
-.538E+02 0.101E+02 -.258E+04 0.539E+02 -.101E+02 0.258E+04 -.384E-01 -.192E-01 0.828E+00 -.216E-01 0.830E-02 0.245E+00
-.565E+01 0.387E+01 -.263E+04 0.564E+01 -.392E+01 0.263E+04 0.917E-02 0.623E-01 0.101E+01 -.727E-02 -.818E-02 0.215E+00
-.460E+02 -.578E+02 -.258E+04 0.460E+02 0.578E+02 0.257E+04 0.262E-01 0.657E-01 0.514E+00 -.132E-01 -.158E-01 0.248E+00
-.538E+00 -.312E+02 -.262E+04 0.575E+00 0.312E+02 0.262E+04 -.412E-01 0.345E-01 0.992E+00 0.144E-02 -.187E-01 0.218E+00
-.967E+01 -.210E+02 -.263E+04 0.965E+01 0.210E+02 0.262E+04 0.352E-01 0.686E-02 0.997E+00 -.153E-01 -.612E-02 0.223E+00
-.520E+02 0.842E+02 -.287E+03 0.556E+02 -.897E+02 0.287E+03 -.419E+01 0.631E+01 0.179E+00 -.138E-02 0.150E-01 0.462E-01
-.510E+02 -.634E+02 -.266E+03 0.538E+02 0.672E+02 0.263E+03 -.371E+01 -.494E+01 0.281E+01 -.126E-02 -.534E-02 0.461E-01
-.308E+02 0.126E-01 -.316E+03 0.368E+02 0.254E+00 0.317E+03 -.635E+01 -.404E+00 -.157E+01 0.135E-01 0.270E-02 0.352E-01
0.532E+02 -.790E+02 -.327E+03 -.570E+02 0.866E+02 0.328E+03 0.355E+01 -.739E+01 -.171E+01 0.844E-02 -.528E-03 0.260E-01
-.708E+01 0.231E+02 -.173E+04 -.250E+02 -.167E+02 0.175E+04 0.337E+02 -.612E+01 -.153E+02 0.410E-01 0.254E-01 0.323E+00
0.144E+03 0.644E+02 -.187E+04 -.160E+03 -.102E+03 0.187E+04 0.163E+02 0.377E+02 0.469E+01 0.533E-01 0.103E-01 0.165E+00
-.308E+03 0.168E+02 -.139E+04 0.355E+03 -.135E+02 0.137E+04 -.465E+02 -.418E+01 0.167E+02 -.265E+00 -.122E-01 0.161E+00
0.141E+03 -.250E+03 -.139E+04 -.162E+03 0.294E+03 0.139E+04 0.207E+02 -.443E+02 -.421E+01 0.128E+00 -.249E+00 0.233E-01
0.953E+02 0.219E+03 -.146E+04 -.971E+02 -.223E+03 0.147E+04 0.211E+01 0.569E+01 -.184E+01 0.223E-01 0.476E-01 0.416E-01
-----------------------------------------------------------------------------------------------
-.154E+02 0.177E+02 -.383E+01 -.142E-13 0.654E-12 0.202E-10 0.154E+02 -.175E+02 -.216E+01 -.217E-02 -.166E+00 0.597E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08448 6.40195 29.02208 0.000721 0.001055 0.136259
9.69979 8.80017 29.02157 -0.000401 0.001053 0.130700
8.31516 6.40204 29.02220 0.000597 0.003794 0.134472
6.92781 8.80185 29.01618 -0.002705 0.003304 0.126847
12.47046 3.99975 29.02468 0.013814 0.006181 0.159768
11.08286 1.59937 29.01684 0.024333 0.017121 0.143641
9.69973 3.99968 29.01681 0.003528 -0.002836 0.133424
2.76926 1.60026 29.02387 0.008791 0.011635 0.151132
15.24290 8.80438 29.01779 0.000019 -0.020244 0.139112
13.85668 6.40269 29.02424 0.000324 -0.017434 0.162667
12.47186 8.80189 29.01748 0.002629 0.001215 0.139021
5.54252 6.40262 29.02391 -0.003238 -0.010152 0.152810
8.31664 1.59899 29.01682 -0.017904 0.012326 0.140765
6.92959 4.00022 29.02374 -0.014273 0.005337 0.146291
5.54334 1.59909 29.02415 -0.015924 0.010116 0.156721
4.15579 4.00058 29.02111 -0.005276 0.000303 0.173458
12.47129 7.19650 2.28480 0.016329 0.017520 -0.236132
11.08855 4.80085 2.28359 -0.004908 -0.021759 -0.236504
9.70061 7.19916 2.29256 0.004302 0.002989 -0.262753
2.77760 4.79375 2.30399 -0.053910 0.049822 -0.315293
11.08321 9.59993 2.28404 0.021417 0.002335 -0.236056
4.15350 2.40617 2.30097 0.029476 -0.068958 -0.301603
8.31726 9.60128 2.28189 -0.014589 -0.000033 -0.234102
1.39869 2.40633 2.29417 -0.071182 -0.039509 -0.281066
8.31525 4.80173 2.28170 -0.009810 -0.031470 -0.231067
6.93028 7.20018 2.28306 -0.019102 -0.003262 -0.221111
5.53494 4.79531 2.29641 0.073939 0.033599 -0.298497
4.15632 7.18868 2.28799 0.004155 0.061554 -0.254279
9.70379 2.39614 2.28323 -0.012193 0.041785 -0.227197
8.31626 0.00082 2.28309 -0.024041 -0.021292 -0.240272
6.91836 2.40332 2.28696 0.052106 -0.017527 -0.256434
11.08672 0.00163 2.28068 0.024830 -0.020556 -0.237806
5.53354 3.19798 4.54441 0.015845 -0.010324 0.106696
4.15932 5.58914 4.55136 0.007529 0.025754 0.114054
2.78337 3.20127 4.56050 -0.021125 -0.020344 0.115406
12.47220 5.59599 4.53468 -0.017478 0.009313 0.075797
6.93431 0.79693 4.52684 0.007814 -0.007045 0.037466
11.09133 7.99684 4.52994 0.000022 0.000035 0.049582
4.15792 0.79144 4.53235 -0.003555 -0.023223 0.066283
13.86312 7.99711 4.52555 0.001931 0.007790 0.031631
9.70159 5.59116 4.53314 -0.006340 -0.001045 0.058751
8.31982 3.18874 4.52022 -0.002276 0.002081 0.021857
6.93269 5.59899 4.52727 0.022284 0.016694 0.045551
11.09048 3.19239 4.52738 -0.008374 -0.002139 0.043358
8.31327 7.99649 4.53124 -0.003330 -0.005595 0.049481
1.38465 0.79738 4.52590 -0.002492 -0.012827 0.041974
5.54050 7.99975 4.52305 0.004369 0.005372 0.022741
9.70293 0.79488 4.53550 0.002243 -0.005967 0.032084
6.95432 3.98666 6.77904 0.001894 -0.026850 -0.013050
5.55409 1.56764 6.81481 0.003807 -0.028197 0.036278
4.15841 3.98117 6.86879 -0.062739 0.019254 0.174475
8.32158 1.58531 6.83317 -0.002370 -0.018418 0.045554
5.55663 6.40537 6.81294 -0.018311 0.037202 0.029056
15.24767 8.79209 6.82456 -0.003520 -0.006343 0.045778
13.85113 6.40301 6.81935 -0.004842 0.016743 0.043911
12.47693 8.78771 6.82178 0.001160 0.003564 0.047086
2.76635 1.56875 6.81783 -0.010011 -0.012025 0.046462
12.45573 3.99022 6.82017 -0.021133 -0.000443 0.044421
11.08688 1.58662 6.82555 0.004471 0.003388 0.049461
9.70621 3.98833 6.82732 0.026167 0.001821 0.050611
9.70317 8.78238 6.82310 -0.001950 -0.000762 0.043147
8.32115 6.38965 6.83874 0.010957 0.016381 0.054169
6.93202 8.78761 6.82064 -0.003122 0.000652 0.044371
11.08538 6.39035 6.82549 -0.001558 0.000442 0.042365
7.25731 3.38233 9.57957 -0.535707 0.819490 -0.166822
7.26995 4.93948 9.17622 -0.902919 -1.119036 0.576175
5.16869 4.14843 9.36856 -0.371681 -0.133311 -0.285397
3.78849 4.92486 9.32630 -0.220984 0.174464 0.006208
6.68997 4.20766 9.61138 1.707071 0.223199 -0.359494
4.17991 4.05629 9.12518 0.224816 -0.075695 0.036429
8.47731 4.53131 11.78353 0.309607 -0.878811 0.219170
6.48611 5.74285 12.39888 -0.477883 -0.931847 0.280910
7.11351 4.42539 12.27149 0.339864 1.928596 -0.260901
-----------------------------------------------------------------------------------
total drift: 0.001815 0.009613 -0.010763
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.3438429484 eV
energy without entropy= -455.3445111143 energy(sigma->0) = -455.34406567
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.212 7.201 7.787
2 0.374 0.212 7.201 7.787
3 0.374 0.212 7.201 7.787
4 0.374 0.211 7.203 7.788
5 0.374 0.211 7.202 7.786
6 0.374 0.211 7.204 7.789
7 0.374 0.211 7.202 7.787
8 0.374 0.211 7.202 7.787
9 0.374 0.211 7.204 7.789
10 0.374 0.211 7.202 7.787
11 0.374 0.211 7.202 7.787
12 0.374 0.211 7.202 7.787
13 0.374 0.211 7.204 7.788
14 0.374 0.211 7.202 7.787
15 0.374 0.211 7.202 7.787
16 0.374 0.210 7.203 7.787
17 0.365 0.272 7.197 7.834
18 0.365 0.272 7.198 7.835
19 0.366 0.273 7.196 7.835
20 0.366 0.273 7.197 7.836
21 0.365 0.272 7.197 7.834
22 0.366 0.273 7.197 7.836
23 0.365 0.272 7.198 7.835
24 0.365 0.271 7.201 7.837
25 0.365 0.272 7.197 7.834
26 0.365 0.272 7.197 7.834
27 0.365 0.273 7.198 7.836
28 0.364 0.271 7.200 7.836
29 0.365 0.272 7.195 7.832
30 0.365 0.271 7.196 7.832
31 0.364 0.271 7.201 7.836
32 0.365 0.272 7.196 7.832
33 0.368 0.278 7.198 7.843
34 0.367 0.276 7.198 7.841
35 0.367 0.278 7.196 7.841
36 0.366 0.275 7.199 7.841
37 0.366 0.275 7.200 7.841
38 0.366 0.275 7.199 7.840
39 0.366 0.275 7.200 7.841
40 0.367 0.275 7.200 7.841
41 0.366 0.274 7.200 7.839
42 0.367 0.276 7.198 7.842
43 0.367 0.276 7.200 7.842
44 0.367 0.275 7.199 7.841
45 0.366 0.274 7.200 7.840
46 0.366 0.275 7.199 7.840
47 0.367 0.275 7.200 7.842
48 0.366 0.275 7.200 7.842
49 0.375 0.225 7.214 7.815
50 0.375 0.214 7.212 7.802
51 0.356 0.240 7.167 7.764
52 0.376 0.216 7.205 7.798
53 0.376 0.216 7.214 7.805
54 0.376 0.216 7.202 7.794
55 0.376 0.216 7.211 7.803
56 0.377 0.217 7.201 7.794
57 0.375 0.213 7.209 7.797
58 0.375 0.214 7.209 7.799
59 0.376 0.216 7.202 7.794
60 0.376 0.218 7.203 7.797
61 0.377 0.217 7.201 7.794
62 0.377 0.218 7.204 7.800
63 0.377 0.217 7.200 7.794
64 0.377 0.217 7.201 7.794
65 1.130 0.583 0.328 2.042
66 1.086 0.560 0.305 1.951
67 1.124 0.749 0.332 2.205
68 1.177 0.632 0.354 2.163
69 0.147 0.639 0.000 0.786
70 0.147 0.638 0.000 0.786
71 0.155 0.623 0.000 0.778
72 0.155 0.620 0.000 0.776
73 0.521 0.697 0.104 1.321
--------------------------------------------------
tot 29.33 21.37 462.26 512.96
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 0.000 0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 -0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 0.000 0.000 -0.000 -0.000
17 0.000 0.000 -0.000 -0.000
18 0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 0.000 0.000 -0.000 -0.000
26 0.000 0.000 -0.000 -0.000
27 0.000 0.000 -0.000 -0.000
28 0.000 0.000 -0.000 -0.000
29 0.000 0.000 -0.000 -0.000
30 0.000 0.000 -0.000 -0.000
31 0.000 0.000 -0.000 -0.000
32 0.000 0.000 -0.000 -0.000
33 0.000 0.000 -0.000 -0.000
34 0.000 0.000 -0.000 -0.000
35 0.000 0.000 -0.000 -0.000
36 0.000 0.000 -0.000 -0.000
37 0.000 0.000 -0.000 -0.000
38 0.000 0.000 -0.000 -0.000
39 0.000 0.000 -0.000 -0.000
40 0.000 0.000 -0.000 -0.000
41 0.000 0.000 -0.000 -0.000
42 0.000 0.000 -0.000 -0.000
43 0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 0.000 0.000 -0.000 -0.000
48 0.000 0.000 -0.000 -0.000
49 0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.000 -0.000
52 0.000 0.000 -0.000 -0.000
53 -0.000 0.000 -0.000 -0.000
54 -0.000 0.000 -0.000 -0.000
55 -0.000 0.000 -0.000 -0.000
56 -0.000 0.000 -0.000 -0.000
57 -0.000 0.000 -0.000 -0.000
58 -0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 0.000 0.000 -0.000 -0.000
61 -0.000 0.000 -0.000 -0.000
62 -0.000 0.000 -0.000 -0.000
63 -0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 0.000 -0.000 -0.000 -0.000
66 -0.000 0.000 -0.000 -0.000
67 0.000 -0.000 -0.000 -0.000
68 0.000 -0.000 -0.000 -0.000
69 0.000 -0.000 -0.000 -0.000
70 -0.000 -0.000 0.000 -0.000
71 0.000 -0.000 -0.000 -0.000
72 0.000 -0.000 -0.000 -0.000
73 -0.000 0.000 -0.000 0.000
--------------------------------------------------
tot -0.00 0.00 -0.01 -0.01
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5428.283
User time (sec): 4547.624
System time (sec): 880.659
Elapsed time (sec): 5433.498
Maximum memory used (kb): 216040.
Average memory used (kb): N/A
Minor page faults: 232756
Major page faults: 0
Voluntary context switches: 3149