iterations/neb0_image06_iter36_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 16:17:49
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
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
POTCAR: PAW_PBE O 08Apr2002
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 H 15Jun2001
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 N 08Apr2002
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
POTCAR: PAW_PBE F 08Apr2002
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.849 0.308 0.063- 13 2.36 24 2.37 3 2.37 19 2.38
2 0.850 0.385 0.444- 25 2.35 4 2.35 12 2.36 18 2.37
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.857 0.541 0.436- 51 1.68 6 2.35 27 2.35 18 2.38
6 0.103 0.538 0.307- 44 1.69 26 2.35 5 2.35 9 2.36
7 0.848 0.459 0.066- 13 2.34 30 2.35 9 2.35 16 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.100 0.459 0.192- 4 2.34 28 2.35 7 2.35 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.320 0.656 0.521- 76 1.58 43 1.59 78 1.61 74 1.76
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.35 15 2.35 1 2.36
14 0.099 0.309 0.694- 12 2.37 32 2.37 15 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.35 33 2.36 14 2.37 20 2.40
16 0.850 0.537 0.948- 55 1.69 17 2.34 37 2.35 7 2.36
17 0.101 0.542 0.825- 48 1.68 36 2.34 16 2.34 20 2.40
18 0.851 0.464 0.562- 20 2.37 40 2.37 2 2.37 5 2.38
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.692- 18 2.37 38 2.37 15 2.40 17 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.37 39 2.38
23 0.349 0.385 0.443- 25 2.35 4 2.35 32 2.36 38 2.38
24 0.599 0.308 0.192- 25 2.36 22 2.37 1 2.37 31 2.38
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.539 0.432- 43 1.68 27 2.34 6 2.35 38 2.38
27 0.607 0.539 0.310- 52 1.69 26 2.34 5 2.35 30 2.37
28 0.352 0.459 0.068- 33 2.34 36 2.35 9 2.35 30 2.36
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.601 0.460 0.195- 25 2.34 7 2.35 28 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.35 15 2.36 22 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.38
36 0.349 0.537 0.951- 47 1.69 17 2.34 28 2.35 37 2.35
37 0.598 0.539 0.825- 56 1.68 36 2.35 16 2.35 40 2.38
38 0.350 0.464 0.563- 40 2.37 20 2.37 26 2.38 23 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.37 18 2.37 35 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.659 0.741- 77 1.59 75 1.59 56 1.60 74 1.81
43 0.357 0.594 0.518- 11 1.59 26 1.68
44 0.112 0.590 0.211- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.046- 62 1.01 36 1.69
48 0.137 0.603 0.771- 63 0.99 17 1.68
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.858 0.593 0.533- 66 0.98 5 1.68
52 0.614 0.591 0.212- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.594 0.596 0.744- 42 1.60 37 1.68
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.105- 47 1.01
63 0.057 0.623 0.716- 48 0.99
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.945 0.621 0.523- 51 0.98
67 0.514 0.594 0.152- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.435 0.752 0.654- 79 0.95
74 0.471 0.687 0.620- 80 1.47 11 1.76 42 1.81
75 0.797 0.679 0.719- 42 1.59
76 0.312 0.678 0.384- 11 1.58
77 0.545 0.681 0.871- 42 1.59
78 0.128 0.669 0.572- 11 1.61
79 0.432 0.789 0.665- 73 0.95
80 0.584 0.704 0.517- 74 1.47
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848979990 0.307575050 0.063138330
0.849544200 0.385192470 0.444046010
0.098913310 0.307321890 0.192338220
0.098892580 0.383468580 0.317988920
0.856675020 0.541050250 0.436486230
0.103316010 0.537588720 0.307416550
0.848478990 0.458851920 0.066332540
0.845326180 0.229688110 0.441952280
0.099575920 0.458586510 0.191617280
0.095150360 0.228935390 0.314048160
0.320131980 0.656266950 0.521432310
0.849378000 0.307930590 0.565189010
0.849329770 0.384215830 0.938736120
0.099163620 0.308779010 0.693766280
0.099948930 0.387129000 0.813463760
0.850220550 0.537322380 0.948414070
0.100858550 0.541760970 0.825125600
0.850865360 0.464043520 0.562268450
0.845352530 0.228929330 0.942414560
0.099745370 0.466079330 0.691640820
0.095489930 0.229944790 0.815136260
0.349070570 0.307567360 0.063248840
0.349420500 0.385157730 0.443343980
0.599072460 0.307682150 0.192358230
0.600026970 0.383639050 0.318587280
0.354427480 0.539363320 0.431539460
0.606818810 0.539409540 0.310333740
0.351972730 0.458794140 0.068132630
0.345181120 0.229460330 0.441768860
0.601371940 0.459683790 0.195285750
0.595321510 0.229283690 0.314099010
0.348769880 0.307783540 0.564982250
0.350256380 0.384376350 0.939411410
0.599005370 0.308298120 0.693139890
0.599658810 0.386339560 0.812759660
0.348695240 0.536648930 0.950910760
0.597619920 0.539328060 0.824879500
0.350242840 0.464057180 0.563264590
0.345436400 0.228914910 0.942577490
0.600956810 0.464620700 0.691098870
0.595316990 0.229630600 0.814977360
0.603975670 0.658796060 0.741232490
0.356726530 0.594481840 0.517734080
0.111798440 0.589981370 0.210987040
0.334400630 0.177966890 0.540705410
0.084068280 0.177121500 0.216019110
0.364267710 0.589175370 0.046407530
0.136925370 0.602781420 0.771131680
0.334215150 0.177259090 0.041015860
0.084414640 0.179165140 0.714255890
0.858105670 0.592936110 0.532886890
0.613905530 0.591191790 0.212473290
0.834171290 0.178266390 0.541063150
0.584452980 0.177512570 0.215947780
0.861875780 0.589959850 0.043949060
0.594156220 0.595895440 0.743689180
0.834347860 0.177289050 0.040878960
0.584274800 0.178675580 0.714574750
0.012395560 0.593444270 0.150090670
0.933379540 0.175161790 0.601327050
0.183075610 0.173755360 0.155817630
0.263406250 0.593579580 0.105482810
0.057202730 0.622710060 0.716418520
0.933297160 0.173886280 0.101133050
0.183905170 0.175652450 0.654339440
0.944529460 0.621099610 0.523253140
0.513865700 0.593972980 0.151609380
0.433496590 0.174729480 0.600989130
0.683405020 0.174085480 0.155717230
0.762735750 0.593927720 0.104674470
0.433233350 0.173953280 0.101231140
0.683620940 0.175395570 0.654450970
0.434805420 0.752045420 0.654051360
0.471299580 0.687250760 0.620335680
0.797233940 0.679187550 0.719013870
0.312316050 0.677687800 0.384141250
0.545078530 0.681404590 0.871230150
0.127723740 0.668845880 0.572036400
0.431884750 0.789413090 0.664903510
0.584089430 0.704090200 0.517401000
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
74 74
75 75
76 76
77 77
78 78
79 79
80 80
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 42 16 15 1 6
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal 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 = 1 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. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T 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 = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-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 = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 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 = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 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
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 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 = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
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 = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
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
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser 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
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
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after 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 41
real space projection 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 = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84897999 0.30757505 0.06313833
0.84954420 0.38519247 0.44404601
0.09891331 0.30732189 0.19233822
0.09889258 0.38346858 0.31798892
0.85667502 0.54105025 0.43648623
0.10331601 0.53758872 0.30741655
0.84847899 0.45885192 0.06633254
0.84532618 0.22968811 0.44195228
0.09957592 0.45858651 0.19161728
0.09515036 0.22893539 0.31404816
0.32013198 0.65626695 0.52143231
0.84937800 0.30793059 0.56518901
0.84932977 0.38421583 0.93873612
0.09916362 0.30877901 0.69376628
0.09994893 0.38712900 0.81346376
0.85022055 0.53732238 0.94841407
0.10085855 0.54176097 0.82512560
0.85086536 0.46404352 0.56226845
0.84535253 0.22892933 0.94241456
0.09974537 0.46607933 0.69164082
0.09548993 0.22994479 0.81513626
0.34907057 0.30756736 0.06324884
0.34942050 0.38515773 0.44334398
0.59907246 0.30768215 0.19235823
0.60002697 0.38363905 0.31858728
0.35442748 0.53936332 0.43153946
0.60681881 0.53940954 0.31033374
0.35197273 0.45879414 0.06813263
0.34518112 0.22946033 0.44176886
0.60137194 0.45968379 0.19528575
0.59532151 0.22928369 0.31409901
0.34876988 0.30778354 0.56498225
0.35025638 0.38437635 0.93941141
0.59900537 0.30829812 0.69313989
0.59965881 0.38633956 0.81275966
0.34869524 0.53664893 0.95091076
0.59761992 0.53932806 0.82487950
0.35024284 0.46405718 0.56326459
0.34543640 0.22891491 0.94257749
0.60095681 0.46462070 0.69109887
0.59531699 0.22963060 0.81497736
0.60397567 0.65879606 0.74123249
0.35672653 0.59448184 0.51773408
0.11179844 0.58998137 0.21098704
0.33440063 0.17796689 0.54070541
0.08406828 0.17712150 0.21601911
0.36426771 0.58917537 0.04640753
0.13692537 0.60278142 0.77113168
0.33421515 0.17725909 0.04101586
0.08441464 0.17916514 0.71425589
0.85810567 0.59293611 0.53288689
0.61390553 0.59119179 0.21247329
0.83417129 0.17826639 0.54106315
0.58445298 0.17751257 0.21594778
0.86187578 0.58995985 0.04394906
0.59415622 0.59589544 0.74368918
0.83434786 0.17728905 0.04087896
0.58427480 0.17867558 0.71457475
0.01239556 0.59344427 0.15009067
0.93337954 0.17516179 0.60132705
0.18307561 0.17375536 0.15581763
0.26340625 0.59357958 0.10548281
0.05720273 0.62271006 0.71641852
0.93329716 0.17388628 0.10113305
0.18390517 0.17565245 0.65433944
0.94452946 0.62109961 0.52325314
0.51386570 0.59397298 0.15160938
0.43349659 0.17472948 0.60098913
0.68340502 0.17408548 0.15571723
0.76273575 0.59392772 0.10467447
0.43323335 0.17395328 0.10123114
0.68362094 0.17539557 0.65445097
0.43480542 0.75204542 0.65405136
0.47129958 0.68725076 0.62033568
0.79723394 0.67918755 0.71901387
0.31231605 0.67768780 0.38414125
0.54507853 0.68140459 0.87123015
0.12772374 0.66884588 0.57203640
0.43188475 0.78941309 0.66490351
0.58408943 0.70409020 0.51740100
position of ions in cartesian coordinates (Angst):
6.50581856 7.78970723 0.68424650
6.51014216 9.75546153 4.81224206
0.75798259 7.78329565 2.08441930
0.75782373 9.71180195 3.44612860
6.56478635 13.70274684 4.73031476
0.79172092 13.61507944 3.33155308
6.50197935 11.62097550 0.71886298
6.47781905 5.81712701 4.78955177
0.76306023 11.61425367 2.07660628
0.72914672 5.79806347 3.40342156
2.45320338 16.62074803 5.65089752
6.50886855 7.79871171 6.12510025
6.50849896 9.73072695 10.17332740
0.75990074 7.82019896 7.51852556
0.76591865 9.80450648 8.81571827
6.51532510 13.60833406 10.27820986
0.77288915 13.72074668 8.94210066
6.52026634 11.75245900 6.09344938
6.47802097 5.79791000 10.21319161
0.76435874 11.80401833 7.49549139
0.73174888 5.82362774 8.83384359
2.67496268 7.78951247 0.68544412
2.67764423 9.75458170 4.80463398
4.59075217 7.79241967 2.08463615
4.59806667 9.71611931 3.45261319
2.71601322 13.66002331 4.67670533
4.65011322 13.66119389 3.36316743
2.69720223 11.61951215 0.73837103
2.64515744 5.81135821 4.78756400
4.60837331 11.64204360 2.11636245
4.56200826 5.80688459 3.40397264
2.67265847 7.79498749 6.12285954
2.68404967 9.73479232 10.18064570
4.59023805 7.80801985 7.51173720
4.59524543 9.78451296 8.80808775
2.67208649 13.59127813 10.30526714
4.57962121 13.65913031 8.93943361
2.68394591 11.75280495 6.10424481
2.64711368 5.79754479 10.21495733
4.60519213 11.76707677 7.48961814
4.56197363 5.81567050 8.83212154
4.62832596 16.68480077 8.03292921
2.73363107 15.05596598 5.61081884
0.85672263 14.94198617 2.28652141
2.56254547 4.50722505 5.85976511
0.64422364 4.48581453 2.34105526
2.79141989 14.92157326 0.50293047
1.04927280 15.26616280 8.35695451
2.56112412 4.48929917 0.44449954
0.64687783 4.53757217 7.74057679
6.57574956 15.01681851 5.77503378
4.70441947 14.97264151 2.30262829
6.39233801 4.51481025 5.86364203
4.47872163 4.49571885 2.34028224
6.60464029 14.94144115 0.47628739
4.55307853 15.09176709 8.05955300
6.39369109 4.49005794 0.44301592
4.47735622 4.52517347 7.74403236
0.09498842 15.02968827 1.62657161
7.15258075 4.43618253 6.51673759
1.40292671 4.40056300 1.68863617
2.01850843 15.03311516 1.14314464
0.43835024 15.77087952 7.76401377
7.15194947 4.40387870 1.09600516
1.40928371 4.44860908 7.09124664
7.23802370 15.73009294 5.67063032
3.93780425 15.04307849 1.64303027
3.32192772 4.42523376 6.51307546
5.23700101 4.40892368 1.68754811
5.84492033 15.04193222 1.13438445
3.31991048 4.40557556 1.09706818
5.23865563 4.44210328 7.09245532
3.33195741 19.04645272 7.08812464
3.61161581 17.40545020 6.72273905
6.10928341 17.20123973 7.79214025
2.39330912 17.16325676 4.16303860
4.17699128 17.25738893 9.44174766
0.97875979 16.93932453 6.19930720
3.30957603 19.99283380 7.20573221
4.47593571 17.83192922 5.60720916
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810247. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9232. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2375
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2096067E+04 (-0.1161214E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.69197608
-Hartree energ DENC = -37616.67987188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.48278805
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01944620
eigenvalues EBANDS = -539.49620426
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.06659467 eV
energy without entropy = 2096.08604087 energy(sigma->0) = 2096.07307674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2237315E+04 (-0.2150279E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.69197608
-Hartree energ DENC = -37616.67987188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.48278805
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00470610
eigenvalues EBANDS = -2776.83491171
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.24796048 eV
energy without entropy = -141.25266658 energy(sigma->0) = -141.24952918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3214750E+03 (-0.3183556E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.69197608
-Hartree energ DENC = -37616.67987188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.48278805
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00323144
eigenvalues EBANDS = -3098.30844522
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.72296864 eV
energy without entropy = -462.72620009 energy(sigma->0) = -462.72404579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1199898E+02 (-0.1193867E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.69197608
-Hartree energ DENC = -37616.67987188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.48278805
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00344883
eigenvalues EBANDS = -3110.30763773
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.72194376 eV
energy without entropy = -474.72539260 energy(sigma->0) = -474.72309337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4449421E+00 (-0.4445139E+00)
number of electron 325.9999896 magnetization
augmentation part 11.8291053 magnetization
Broyden mixing:
rms(total) = 0.42172E+01 rms(broyden)= 0.42131E+01
rms(prec ) = 0.43713E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.69197608
-Hartree energ DENC = -37616.67987188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.48278805
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00345814
eigenvalues EBANDS = -3110.75258910
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.16688583 eV
energy without entropy = -475.17034397 energy(sigma->0) = -475.16803854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2934076E+02 (-0.1256365E+02)
number of electron 325.9999901 magnetization
augmentation part 9.4971058 magnetization
Broyden mixing:
rms(total) = 0.24814E+01 rms(broyden)= 0.24805E+01
rms(prec ) = 0.25081E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0727
1.0727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.69197608
-Hartree energ DENC = -38009.14125980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32871081
PAW double counting = 19903.96916783 -19234.51901163
entropy T*S EENTRO = 0.00384962
eigenvalues EBANDS = -2708.04143472
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.82612761 eV
energy without entropy = -445.82997723 energy(sigma->0) = -445.82741082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1595663E+00 (-0.1599560E+01)
number of electron 325.9999901 magnetization
augmentation part 8.9329929 magnetization
Broyden mixing:
rms(total) = 0.10490E+01 rms(broyden)= 0.10488E+01
rms(prec ) = 0.10740E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1973
1.1973 1.1973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.69197608
-Hartree energ DENC = -38077.97375342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.21486160
PAW double counting = 28278.91576878 -27609.53679137
entropy T*S EENTRO = 0.00329269
eigenvalues EBANDS = -2645.18292248
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98569390 eV
energy without entropy = -445.98898660 energy(sigma->0) = -445.98679147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.5058561E+00 (-0.1861826E+00)
number of electron 325.9999900 magnetization
augmentation part 9.1586250 magnetization
Broyden mixing:
rms(total) = 0.44953E+00 rms(broyden)= 0.44949E+00
rms(prec ) = 0.46303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4746
1.0393 1.0393 2.3450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.69197608
-Hartree energ DENC = -38092.45379534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.09779392
PAW double counting = 31595.01437096 -30925.38327599
entropy T*S EENTRO = 0.00316463
eigenvalues EBANDS = -2632.33194631
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47983784 eV
energy without entropy = -445.48300247 energy(sigma->0) = -445.48089272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.5274517E-01 (-0.5280550E-01)
number of electron 325.9999901 magnetization
augmentation part 9.2165276 magnetization
Broyden mixing:
rms(total) = 0.85750E-01 rms(broyden)= 0.85716E-01
rms(prec ) = 0.91055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4295
2.4971 1.0920 1.0920 1.0371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.69197608
-Hartree energ DENC = -38140.05893677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26384367
PAW double counting = 34668.08540913 -33998.67160866
entropy T*S EENTRO = 0.00318849
eigenvalues EBANDS = -2588.62283882
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42709267 eV
energy without entropy = -445.43028116 energy(sigma->0) = -445.42815550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.8186486E-02 (-0.1299485E-01)
number of electron 325.9999901 magnetization
augmentation part 9.1742206 magnetization
Broyden mixing:
rms(total) = 0.51265E-01 rms(broyden)= 0.51226E-01
rms(prec ) = 0.54847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4485
2.4029 1.7065 0.9874 1.0727 1.0727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.69197608
-Hartree energ DENC = -38151.01223755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00550791
PAW double counting = 35039.46737577 -34370.01490245
entropy T*S EENTRO = 0.00318145
eigenvalues EBANDS = -2578.45805457
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43527916 eV
energy without entropy = -445.43846061 energy(sigma->0) = -445.43633964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.4508192E-02 (-0.2285697E-02)
number of electron 325.9999900 magnetization
augmentation part 9.1869668 magnetization
Broyden mixing:
rms(total) = 0.20098E-01 rms(broyden)= 0.20080E-01
rms(prec ) = 0.23580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4233
2.5235 1.9065 1.0131 1.0131 1.0417 1.0417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.69197608
-Hartree energ DENC = -38150.40246801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88965464
PAW double counting = 34896.89703384 -34227.32759814
entropy T*S EENTRO = 0.00316845
eigenvalues EBANDS = -2579.07342842
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43978735 eV
energy without entropy = -445.44295580 energy(sigma->0) = -445.44084350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2271927E-02 (-0.5484652E-03)
number of electron 325.9999900 magnetization
augmentation part 9.1897789 magnetization
Broyden mixing:
rms(total) = 0.12155E-01 rms(broyden)= 0.12152E-01
rms(prec ) = 0.15256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5180
2.8652 2.4671 0.9424 1.1238 1.1238 1.0518 1.0518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.69197608
-Hartree energ DENC = -38153.15408819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05082943
PAW double counting = 34898.11250726 -34228.54489687
entropy T*S EENTRO = 0.00316765
eigenvalues EBANDS = -2576.48342885
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44205928 eV
energy without entropy = -445.44522693 energy(sigma->0) = -445.44311516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.2896496E-02 (-0.4506995E-03)
number of electron 325.9999900 magnetization
augmentation part 9.1830647 magnetization
Broyden mixing:
rms(total) = 0.79930E-02 rms(broyden)= 0.79841E-02
rms(prec ) = 0.99152E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3977
2.6912 2.3547 1.0071 1.0071 1.0641 1.0641 0.9965 0.9965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.69197608
-Hartree energ DENC = -38155.59839204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16624791
PAW double counting = 34875.62171877 -34206.04702298
entropy T*S EENTRO = 0.00316381
eigenvalues EBANDS = -2574.16452153
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44495577 eV
energy without entropy = -445.44811958 energy(sigma->0) = -445.44601037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.5623422E-03 (-0.8202431E-04)
number of electron 325.9999900 magnetization
augmentation part 9.1866652 magnetization
Broyden mixing:
rms(total) = 0.55978E-02 rms(broyden)= 0.55952E-02
rms(prec ) = 0.77845E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3766
2.7815 2.2572 1.4727 0.9895 0.9895 1.0986 1.0986 0.9720 0.7303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.69197608
-Hartree energ DENC = -38155.32179295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14940184
PAW double counting = 34869.79946514 -34200.22543683
entropy T*S EENTRO = 0.00316410
eigenvalues EBANDS = -2574.42416970
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44551811 eV
energy without entropy = -445.44868222 energy(sigma->0) = -445.44657281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1570441E-02 (-0.5557388E-04)
number of electron 325.9999900 magnetization
augmentation part 9.1867516 magnetization
Broyden mixing:
rms(total) = 0.32832E-02 rms(broyden)= 0.32798E-02
rms(prec ) = 0.52487E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4647
3.2527 2.3916 2.1450 0.9857 0.9857 1.0736 1.0736 1.1335 0.8422 0.7630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.69197608
-Hartree energ DENC = -38155.85588673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17548844
PAW double counting = 34864.34149650 -34194.77812079
entropy T*S EENTRO = 0.00316420
eigenvalues EBANDS = -2573.90708047
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44708855 eV
energy without entropy = -445.45025275 energy(sigma->0) = -445.44814329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2578604E-02 (-0.4161865E-04)
number of electron 325.9999900 magnetization
augmentation part 9.1872935 magnetization
Broyden mixing:
rms(total) = 0.34981E-02 rms(broyden)= 0.34968E-02
rms(prec ) = 0.42050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5164
3.8278 2.5727 2.3435 0.9523 0.9523 1.0456 1.0456 1.0926 1.0926 0.8775
0.8775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.69197608
-Hartree energ DENC = -38156.24005903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18506384
PAW double counting = 34852.32166677 -34182.75925399
entropy T*S EENTRO = 0.00316308
eigenvalues EBANDS = -2573.53409812
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44966716 eV
energy without entropy = -445.45283024 energy(sigma->0) = -445.45072152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1147233E-02 (-0.3016310E-04)
number of electron 325.9999900 magnetization
augmentation part 9.1886699 magnetization
Broyden mixing:
rms(total) = 0.24156E-02 rms(broyden)= 0.24139E-02
rms(prec ) = 0.28179E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
3.9227 2.5359 2.4693 1.0197 1.0197 1.0585 1.0585 1.0726 1.0726 0.9692
0.7075 0.7075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.69197608
-Hartree energ DENC = -38156.21571076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18388918
PAW double counting = 34853.78402912 -34184.22088488
entropy T*S EENTRO = 0.00316301
eigenvalues EBANDS = -2573.55915035
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45081439 eV
energy without entropy = -445.45397740 energy(sigma->0) = -445.45186873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.4644491E-03 (-0.1520005E-04)
number of electron 325.9999900 magnetization
augmentation part 9.1888326 magnetization
Broyden mixing:
rms(total) = 0.17932E-02 rms(broyden)= 0.17908E-02
rms(prec ) = 0.20783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5472
4.6539 2.6863 2.3283 1.0121 1.0121 1.2901 1.2901 1.0141 1.0141 1.0788
1.0788 0.8275 0.8275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.69197608
-Hartree energ DENC = -38156.12035120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18407234
PAW double counting = 34861.55920686 -34191.99542347
entropy T*S EENTRO = 0.00316305
eigenvalues EBANDS = -2573.65579671
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45127884 eV
energy without entropy = -445.45444189 energy(sigma->0) = -445.45233319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.3865770E-03 (-0.5485070E-05)
number of electron 325.9999900 magnetization
augmentation part 9.1882757 magnetization
Broyden mixing:
rms(total) = 0.17311E-02 rms(broyden)= 0.17307E-02
rms(prec ) = 0.18930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6462
5.9080 2.9437 2.4038 2.2045 1.0236 1.0236 0.9784 0.9784 0.9145 0.9145
1.0163 0.9598 0.8886 0.8886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.69197608
-Hartree energ DENC = -38156.02212225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18389077
PAW double counting = 34866.54513092 -34196.98131638
entropy T*S EENTRO = 0.00316311
eigenvalues EBANDS = -2573.75426188
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45166542 eV
energy without entropy = -445.45482853 energy(sigma->0) = -445.45271979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.1769376E-03 (-0.2761677E-05)
number of electron 325.9999900 magnetization
augmentation part 9.1881349 magnetization
Broyden mixing:
rms(total) = 0.12548E-02 rms(broyden)= 0.12546E-02
rms(prec ) = 0.13500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6731
6.4816 3.0777 2.4310 2.3092 1.1141 1.1141 0.9609 0.9609 1.0307 1.0307
1.0373 1.0373 0.8852 0.8852 0.7407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.69197608
-Hartree energ DENC = -38155.88404183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18198374
PAW double counting = 34869.05730834 -34199.49324439
entropy T*S EENTRO = 0.00316326
eigenvalues EBANDS = -2573.89086177
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45184236 eV
energy without entropy = -445.45500562 energy(sigma->0) = -445.45289678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.5822468E-04 (-0.2918402E-05)
number of electron 325.9999900 magnetization
augmentation part 9.1880825 magnetization
Broyden mixing:
rms(total) = 0.46571E-03 rms(broyden)= 0.46443E-03
rms(prec ) = 0.53585E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6329
6.6406 3.1114 2.3597 2.3597 1.1469 1.1469 1.0997 1.0997 1.0011 1.0011
0.9336 0.9336 0.9145 0.9145 0.7319 0.7319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.69197608
-Hartree energ DENC = -38155.77474454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17990510
PAW double counting = 34867.64436971 -34198.07979905
entropy T*S EENTRO = 0.00316332
eigenvalues EBANDS = -2573.99864541
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45190058 eV
energy without entropy = -445.45506390 energy(sigma->0) = -445.45295502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.2367721E-04 (-0.3347802E-06)
number of electron 325.9999900 magnetization
augmentation part 9.1880874 magnetization
Broyden mixing:
rms(total) = 0.31921E-03 rms(broyden)= 0.31912E-03
rms(prec ) = 0.39026E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6838
7.0267 3.2002 2.5958 2.2385 1.6600 1.1268 1.1268 1.2313 0.9434 0.9434
1.0207 1.0207 0.9799 0.9799 0.8594 0.8594 0.8108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.69197608
-Hartree energ DENC = -38155.72853811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17942798
PAW double counting = 34866.57547294 -34197.01073125
entropy T*S EENTRO = 0.00316330
eigenvalues EBANDS = -2574.04456940
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45192426 eV
energy without entropy = -445.45508755 energy(sigma->0) = -445.45297869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.4856972E-04 (-0.3320064E-06)
number of electron 325.9999900 magnetization
augmentation part 9.1881171 magnetization
Broyden mixing:
rms(total) = 0.20089E-03 rms(broyden)= 0.20076E-03
rms(prec ) = 0.23961E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7139
7.4583 3.4329 2.6843 2.2776 2.2776 1.1304 1.1304 1.0464 1.0464 0.9502
0.9502 1.0398 1.0398 0.9576 0.9576 0.9055 0.7822 0.7822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.69197608
-Hartree energ DENC = -38155.61639044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17931896
PAW double counting = 34864.99165847 -34195.42709875
entropy T*S EENTRO = 0.00316327
eigenvalues EBANDS = -2574.15647463
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45197283 eV
energy without entropy = -445.45513610 energy(sigma->0) = -445.45302725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.1557477E-04 (-0.2051994E-06)
number of electron 325.9999900 magnetization
augmentation part 9.1880490 magnetization
Broyden mixing:
rms(total) = 0.15991E-03 rms(broyden)= 0.15981E-03
rms(prec ) = 0.18235E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6838
7.5213 3.6303 2.7600 2.3247 2.3247 1.1207 1.1207 1.1257 1.1257 0.9468
0.9468 1.0443 1.0443 0.9574 0.9574 0.8480 0.8192 0.8192 0.5538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.69197608
-Hartree energ DENC = -38155.57113775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17953208
PAW double counting = 34864.74059855 -34195.17651891
entropy T*S EENTRO = 0.00316325
eigenvalues EBANDS = -2574.20147590
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45198840 eV
energy without entropy = -445.45515165 energy(sigma->0) = -445.45304282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.8674062E-05 (-0.1139458E-06)
number of electron 325.9999900 magnetization
augmentation part 9.1880490 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.69197608
-Hartree energ DENC = -38155.53976729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17935196
PAW double counting = 34864.73632171 -34195.17228340
entropy T*S EENTRO = 0.00316323
eigenvalues EBANDS = -2574.23263357
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45199708 eV
energy without entropy = -445.45516031 energy(sigma->0) = -445.45305149
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.2641 2 -89.2999 3 -89.2609 4 -89.2750 5 -89.6253
6 -89.5813 7 -89.1783 8 -89.6255 9 -89.1822 10 -89.6192
11 -91.6098 12 -89.2307 13 -89.2824 14 -89.2508 15 -89.3568
16 -89.5197 17 -89.5615 18 -89.2955 19 -89.6136 20 -89.3366
21 -89.6267 22 -89.2601 23 -89.3300 24 -89.2642 25 -89.2720
26 -89.8145 27 -89.5702 28 -89.1364 29 -89.6321 30 -89.1828
31 -89.6199 32 -89.2411 33 -89.2824 34 -89.2414 35 -89.3341
36 -89.4590 37 -89.7792 38 -89.3516 39 -89.6134 40 -89.3495
41 -89.6245 42 -91.4485 43 -77.0277 44 -76.4427 45 -76.4406
46 -76.4389 47 -76.3621 48 -76.3402 49 -76.4394 50 -76.4439
51 -76.4678 52 -76.4246 53 -76.4315 54 -76.4374 55 -76.4285
56 -76.9120 57 -76.4398 58 -76.4347 59 -39.6394 60 -39.7476
61 -39.7777 62 -39.5949 63 -40.2228 64 -39.7755 65 -39.7529
66 -40.5541 67 -39.5720 68 -39.7577 69 -39.7753 70 -39.6435
71 -39.7772 72 -39.7446 73 -39.4372 74 -71.2632 75 -81.6038
76 -81.4977 77 -81.3656 78 -82.1399 79 -79.0889 80 -82.1515
E-fermi : -0.0241 XC(G=0): -5.5265 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.5707 2.00000
2 -26.3664 2.00000
3 -25.9649 2.00000
4 -25.6001 2.00000
5 -25.4076 2.00000
6 -23.4972 2.00000
7 -21.2227 2.00000
8 -21.1724 2.00000
9 -21.1646 2.00000
10 -21.1289 2.00000
11 -20.9742 2.00000
12 -20.7340 2.00000
13 -20.6410 2.00000
14 -20.6394 2.00000
15 -20.6384 2.00000
16 -20.6376 2.00000
17 -20.6349 2.00000
18 -20.6137 2.00000
19 -20.4887 2.00000
20 -20.2004 2.00000
21 -20.1402 2.00000
22 -20.0649 2.00000
23 -16.6640 2.00000
24 -11.8393 2.00000
25 -11.2540 2.00000
26 -11.1418 2.00000
27 -10.7804 2.00000
28 -10.7635 2.00000
29 -10.6262 2.00000
30 -10.3873 2.00000
31 -10.3299 2.00000
32 -10.1927 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.125 26.686 0.002 0.001 0.000 0.003 0.001 0.000
26.686 37.243 0.002 0.001 0.000 0.004 0.002 0.000
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0.000 0.000 -0.000 -0.000 7.990 -0.000 -0.000 14.909
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29571.73871-35059.28223 28929.16989 127.71861 -27.49306 -26.48319
Hartree 33995.56896-28766.83460 32926.68384 49.66294 2.45347 21.08359
E(xc) -1328.96192 -1329.94728 -1327.57529 0.32555 -0.11327 -0.13380
Local -67831.13532 59557.52755-66075.75841 -170.00831 13.14309 -10.71566
n-local 902.96604 904.15916 906.55175 0.72378 -1.79162 -0.87504
augment -24.41318 -19.26724 -24.21790 -0.84930 1.11474 2.55995
Kinetic 4571.26524 4551.48817 4498.62310 -7.55095 12.85562 11.74485
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.5851906 -17.5998246 -21.9663583 0.0223274 0.1689593 -2.8193042
in kB 1.2075303 -13.4067930 -16.7330315 0.0170081 0.1287060 -2.1476253
external PRESSURE = -9.6440981 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50582 7.78971 0.68425 0.005285 0.004728 0.023646
6.51014 9.75546 4.81224 0.014554 -0.002337 -0.002523
0.75798 7.78330 2.08442 0.005880 0.018644 -0.016874
0.75782 9.71180 3.44613 0.010341 0.011290 0.017165
6.56479 13.70275 4.73031 0.017037 -0.016023 0.044558
0.79172 13.61508 3.33155 -0.040428 0.003395 -0.053010
6.50198 11.62098 0.71886 0.037536 0.015580 -0.004094
6.47782 5.81713 4.78955 -0.001068 -0.005264 0.004663
0.76306 11.61425 2.07661 0.011492 0.003275 0.018275
0.72915 5.79806 3.40342 -0.000909 -0.004380 -0.001979
2.45320 16.62075 5.65090 -0.082441 -0.002744 -0.030882
6.50887 7.79871 6.12510 -0.000616 0.010615 0.022978
6.50850 9.73073 10.17333 0.004066 -0.005712 -0.021904
0.75990 7.82020 7.51853 0.006663 0.031201 -0.019224
0.76592 9.80451 8.81572 0.009200 0.040747 -0.014522
6.51533 13.60833 10.27821 -0.044754 0.057504 -0.008367
0.77289 13.72075 8.94210 0.118625 0.192408 0.023502
6.52027 11.75246 6.09345 0.003820 -0.035402 0.077087
6.47802 5.79791 10.21319 -0.002363 -0.004673 0.003636
0.76436 11.80402 7.49549 0.002373 -0.024129 -0.049003
0.73175 5.82363 8.83384 -0.000045 -0.001121 -0.002070
2.67496 7.78951 0.68544 0.000591 0.010745 0.019585
2.67764 9.75458 4.80463 -0.018390 0.046811 0.010594
4.59075 7.79242 2.08464 -0.001294 0.005512 -0.016388
4.59807 9.71612 3.45261 -0.007289 0.037736 0.005011
2.71601 13.66002 4.67671 -0.029354 -0.220376 -0.070787
4.65011 13.66119 3.36317 0.060628 -0.047515 -0.105119
2.69720 11.61951 0.73837 -0.004742 -0.043669 0.038021
2.64516 5.81136 4.78756 0.000956 0.005902 0.002444
4.60837 11.64204 2.11636 0.008442 -0.011227 -0.043507
4.56201 5.80688 3.40397 -0.000576 -0.012519 0.001587
2.67266 7.79499 6.12286 0.003978 0.040863 0.012458
2.68405 9.73479 10.18065 -0.005973 -0.009381 -0.018810
4.59024 7.80802 7.51174 -0.001520 0.007441 -0.021210
4.59525 9.78451 8.80809 -0.011435 -0.009409 0.027356
2.67209 13.59128 10.30527 0.098627 -0.019397 0.055319
4.57962 13.65913 8.93943 -0.000439 -0.073774 0.058449
2.68395 11.75280 6.10424 -0.014874 -0.038413 0.058782
2.64711 5.79754 10.21496 0.001275 -0.004880 0.001951
4.60519 11.76708 7.48962 -0.020923 -0.015382 -0.064214
4.56197 5.81567 8.83212 -0.001019 -0.002878 -0.005681
4.62833 16.68480 8.03293 -0.079462 0.164827 -0.123711
2.73363 15.05597 5.61082 -0.074852 -0.458252 0.131027
0.85672 14.94199 2.28652 -0.012161 0.008560 0.047943
2.56255 4.50723 5.85977 0.005477 0.015726 -0.009666
0.64422 4.48581 2.34106 0.004809 0.005347 0.011408
2.79142 14.92157 0.50293 -0.021237 -0.011194 -0.012551
1.04927 15.26616 8.35695 -0.336572 0.151660 -0.539788
2.56112 4.48930 0.44450 0.005028 0.005529 -0.008390
0.64688 4.53757 7.74058 0.005883 0.004111 0.011525
6.57575 15.01682 5.77503 0.066687 0.055251 -0.014407
4.70442 14.97264 2.30263 -0.006280 0.008051 0.031621
6.39234 4.51481 5.86364 0.004674 0.003757 -0.010988
4.47872 4.49572 2.34028 0.003848 0.004135 0.009400
6.60464 14.94144 0.47629 -0.031424 0.033618 0.006527
4.55308 15.09177 8.05955 -0.080166 -0.224224 -0.096946
6.39369 4.49006 0.44302 0.003855 0.004303 -0.009150
4.47736 4.52517 7.74403 0.006386 0.004511 0.010970
0.09499 15.02969 1.62657 -0.004635 -0.031156 0.013678
7.15258 4.43618 6.51674 0.000864 0.008402 0.001000
1.40293 4.40056 1.68864 0.000931 0.008347 -0.001606
2.01851 15.03312 1.14314 0.015752 0.010362 0.005614
0.43835 15.77088 7.76401 0.229355 -0.526294 0.589749
7.15195 4.40388 1.09601 0.001113 0.008147 0.000305
1.40928 4.44861 7.09125 0.000532 0.008516 -0.000568
7.23802 15.73009 5.67063 -0.217061 -0.107481 -0.131779
3.93780 15.04308 1.64303 -0.003543 -0.026014 0.023514
3.32193 4.42523 6.51308 0.002737 0.012792 0.000830
5.23700 4.40892 1.68755 0.000965 0.009506 -0.001387
5.84492 15.04193 1.13438 -0.009737 -0.005559 0.005227
3.31991 4.40558 1.09707 0.000435 0.007656 0.001964
5.23866 4.44210 7.09246 0.001674 0.006279 -0.000720
3.33196 19.04645 7.08812 -0.097541 -0.180368 0.061715
3.61162 17.40545 6.72274 0.006759 -0.149968 0.010280
6.10928 17.20124 7.79214 0.103770 0.090790 -0.158798
2.39331 17.16326 4.16304 0.182210 0.340691 0.040795
4.17699 17.25739 9.44175 -0.260979 0.185873 -0.155880
0.97876 16.93932 6.19931 -0.219506 0.078477 0.148615
3.30958 19.99283 7.20573 -0.058726 0.476926 0.092664
4.47594 17.83193 5.60721 0.729219 0.064569 0.063062
-----------------------------------------------------------------------------------
total drift: 0.039405 0.032645 0.029669
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4519970757 eV
energy without entropy= -445.4551603100 energy(sigma->0) = -445.45305149
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.723 0.927 0.057 1.707
2 0.722 0.930 0.062 1.714
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.719
5 0.705 0.922 0.154 1.781
6 0.707 0.930 0.150 1.787
7 0.724 0.943 0.060 1.726
8 0.706 0.915 0.147 1.769
9 0.723 0.943 0.060 1.726
10 0.706 0.917 0.147 1.770
11 0.631 0.960 0.496 2.087
12 0.724 0.929 0.058 1.710
13 0.722 0.933 0.062 1.718
14 0.724 0.925 0.057 1.706
15 0.722 0.919 0.060 1.701
16 0.709 0.929 0.149 1.788
17 0.705 0.919 0.156 1.781
18 0.723 0.926 0.057 1.706
19 0.706 0.918 0.148 1.771
20 0.723 0.917 0.055 1.695
21 0.706 0.915 0.148 1.769
22 0.723 0.926 0.057 1.707
23 0.722 0.926 0.061 1.709
24 0.723 0.927 0.057 1.707
25 0.722 0.935 0.063 1.720
26 0.708 0.917 0.152 1.777
27 0.708 0.928 0.151 1.787
28 0.723 0.947 0.061 1.731
29 0.706 0.915 0.147 1.768
30 0.723 0.941 0.059 1.724
31 0.706 0.916 0.147 1.770
32 0.724 0.927 0.057 1.708
33 0.722 0.932 0.062 1.716
34 0.724 0.927 0.057 1.708
35 0.722 0.925 0.061 1.708
36 0.709 0.935 0.150 1.793
37 0.707 0.911 0.151 1.768
38 0.722 0.923 0.056 1.702
39 0.706 0.918 0.148 1.771
40 0.722 0.923 0.057 1.702
41 0.706 0.915 0.148 1.769
42 0.626 0.952 0.490 2.068
43 1.238 2.979 0.006 4.223
44 1.247 2.933 0.009 4.189
45 1.247 2.931 0.009 4.187
46 1.247 2.931 0.009 4.187
47 1.247 2.934 0.009 4.190
48 1.246 2.928 0.009 4.183
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.935 0.010 4.190
52 1.247 2.933 0.009 4.189
53 1.247 2.931 0.009 4.187
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.190
56 1.236 2.977 0.005 4.218
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.187
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.144
63 0.146 0.005 0.000 0.151
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.149 0.006 0.000 0.155
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.141 0.007 0.001 0.149
74 1.000 2.036 0.019 3.055
75 1.474 3.753 0.006 5.233
76 1.476 3.749 0.006 5.231
77 1.476 3.747 0.006 5.229
78 1.473 3.759 0.005 5.237
79 1.471 3.752 0.008 5.231
80 1.495 3.634 0.009 5.138
--------------------------------------------------
tot 61.80 110.47 5.00 177.26
total amount of memory used by VASP MPI-rank0 810247. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9232. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 716.217
User time (sec): 714.613
System time (sec): 1.604
Elapsed time (sec): 716.349
Maximum memory used (kb): 1593492.
Average memory used (kb): N/A
Minor page faults: 165509
Major page faults: 0
Voluntary context switches: 7545