./iterations/neb0_image06_iter37_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 16:31:39
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 27 2.35 6 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 0.849 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 1.59 43 1.59 78 1.61 74 1.77
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 0.814- 13 2.35 33 2.35 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 0.431- 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 2.35 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 2.35 35 2.35 15 2.35 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 1.59 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 0.138 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 0.213- 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 1.59 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 0.717- 48 0.99
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.944 0.621 0.523- 51 0.98
67 0.514 0.594 0.152- 52 1.01
68 0.434 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 0.472 0.687 0.620- 80 1.45 11 1.77 42 1.81
75 0.797 0.679 0.719- 42 1.59
76 0.312 0.678 0.384- 11 1.59
77 0.545 0.682 0.871- 42 1.59
78 0.128 0.669 0.572- 11 1.61
79 0.432 0.790 0.665- 73 0.95
80 0.584 0.704 0.518- 74 1.45
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)
0.848987320 0.307578430 0.063186070
0.849569630 0.385188940 0.443997860
0.098921320 0.307328440 0.192298960
0.098905600 0.383475720 0.318040800
0.856638280 0.540999880 0.436442520
0.103343770 0.537597120 0.307480520
0.848590910 0.458856810 0.066348150
0.845326530 0.229692110 0.441931350
0.099611990 0.458595270 0.191604220
0.095152700 0.228939310 0.314069490
0.319863310 0.656227960 0.521314570
0.849377940 0.307933030 0.565238990
0.849329860 0.384209770 0.938669750
0.099176350 0.308787310 0.693713030
0.099957690 0.387150130 0.813518660
0.850202520 0.537335410 0.948332430
0.100991090 0.541663950 0.825327780
0.850875680 0.464031990 0.562395850
0.845349560 0.228933780 0.942393180
0.099741870 0.466126740 0.691627430
0.095493210 0.229946420 0.815165830
0.349077920 0.307573340 0.063294970
0.349391390 0.385194840 0.443309450
0.599075540 0.307680250 0.192315580
0.600019450 0.383646970 0.318641820
0.354480450 0.539208910 0.431278890
0.606853560 0.539362770 0.310295770
0.351930000 0.458779210 0.068195980
0.345186350 0.229469250 0.441742570
0.601380840 0.459670460 0.195166880
0.595326190 0.229287090 0.314122990
0.348781000 0.307803500 0.565023170
0.350253380 0.384377520 0.939352670
0.599011100 0.308302280 0.693094340
0.599648860 0.386335150 0.812850900
0.348679420 0.536626110 0.950911520
0.597562320 0.539297850 0.824959600
0.350212750 0.464107000 0.563352020
0.345444910 0.228918160 0.942553780
0.600924290 0.464610670 0.690995160
0.595318460 0.229633820 0.814999920
0.603970800 0.658687750 0.741181620
0.356996660 0.594410570 0.517849910
0.111769380 0.589998210 0.211013440
0.334405890 0.177968270 0.540702190
0.084071710 0.177117320 0.216023770
0.364291020 0.589183360 0.046414110
0.137545250 0.602936290 0.770932430
0.334217920 0.177255850 0.041012010
0.084417330 0.179161760 0.714259120
0.858072740 0.592926260 0.532960690
0.613896070 0.591225970 0.212531310
0.834173760 0.178261370 0.541057140
0.584455340 0.177510150 0.215951530
0.861841840 0.589992740 0.043971570
0.594147210 0.595845340 0.743654770
0.834352070 0.177286200 0.040872990
0.584280440 0.178670830 0.714578110
0.012378800 0.593422950 0.150099600
0.933390470 0.175167760 0.601330930
0.183084740 0.173761010 0.155811620
0.263451060 0.593579960 0.105470260
0.056818870 0.622527990 0.716597860
0.933306330 0.173891220 0.101135850
0.183915580 0.175658000 0.654332090
0.944242990 0.621093800 0.522984870
0.513838970 0.593949180 0.151669890
0.433513170 0.174737230 0.600991930
0.683414080 0.174092910 0.155712640
0.762669090 0.593936260 0.104703810
0.433240110 0.173959060 0.101237310
0.683633100 0.175399290 0.654444290
0.434512810 0.752204460 0.654299740
0.471956450 0.687471960 0.619545920
0.797299080 0.679267970 0.718814500
0.312041650 0.677843630 0.384005770
0.544712500 0.681503900 0.871059030
0.127529040 0.668928380 0.572176860
0.431799040 0.789538020 0.664964950
0.584424080 0.703577480 0.518339420
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)
0.84898732 0.30757843 0.06318607
0.84956963 0.38518894 0.44399786
0.09892132 0.30732844 0.19229896
0.09890560 0.38347572 0.31804080
0.85663828 0.54099988 0.43644252
0.10334377 0.53759712 0.30748052
0.84859091 0.45885681 0.06634815
0.84532653 0.22969211 0.44193135
0.09961199 0.45859527 0.19160422
0.09515270 0.22893931 0.31406949
0.31986331 0.65622796 0.52131457
0.84937794 0.30793303 0.56523899
0.84932986 0.38420977 0.93866975
0.09917635 0.30878731 0.69371303
0.09995769 0.38715013 0.81351866
0.85020252 0.53733541 0.94833243
0.10099109 0.54166395 0.82532778
0.85087568 0.46403199 0.56239585
0.84534956 0.22893378 0.94239318
0.09974187 0.46612674 0.69162743
0.09549321 0.22994642 0.81516583
0.34907792 0.30757334 0.06329497
0.34939139 0.38519484 0.44330945
0.59907554 0.30768025 0.19231558
0.60001945 0.38364697 0.31864182
0.35448045 0.53920891 0.43127889
0.60685356 0.53936277 0.31029577
0.35193000 0.45877921 0.06819598
0.34518635 0.22946925 0.44174257
0.60138084 0.45967046 0.19516688
0.59532619 0.22928709 0.31412299
0.34878100 0.30780350 0.56502317
0.35025338 0.38437752 0.93935267
0.59901110 0.30830228 0.69309434
0.59964886 0.38633515 0.81285090
0.34867942 0.53662611 0.95091152
0.59756232 0.53929785 0.82495960
0.35021275 0.46410700 0.56335202
0.34544491 0.22891816 0.94255378
0.60092429 0.46461067 0.69099516
0.59531846 0.22963382 0.81499992
0.60397080 0.65868775 0.74118162
0.35699666 0.59441057 0.51784991
0.11176938 0.58999821 0.21101344
0.33440589 0.17796827 0.54070219
0.08407171 0.17711732 0.21602377
0.36429102 0.58918336 0.04641411
0.13754525 0.60293629 0.77093243
0.33421792 0.17725585 0.04101201
0.08441733 0.17916176 0.71425912
0.85807274 0.59292626 0.53296069
0.61389607 0.59122597 0.21253131
0.83417376 0.17826137 0.54105714
0.58445534 0.17751015 0.21595153
0.86184184 0.58999274 0.04397157
0.59414721 0.59584534 0.74365477
0.83435207 0.17728620 0.04087299
0.58428044 0.17867083 0.71457811
0.01237880 0.59342295 0.15009960
0.93339047 0.17516776 0.60133093
0.18308474 0.17376101 0.15581162
0.26345106 0.59357996 0.10547026
0.05681887 0.62252799 0.71659786
0.93330633 0.17389122 0.10113585
0.18391558 0.17565800 0.65433209
0.94424299 0.62109380 0.52298487
0.51383897 0.59394918 0.15166989
0.43351317 0.17473723 0.60099193
0.68341408 0.17409291 0.15571264
0.76266909 0.59393626 0.10470381
0.43324011 0.17395906 0.10123731
0.68363310 0.17539929 0.65444429
0.43451281 0.75220446 0.65429974
0.47195645 0.68747196 0.61954592
0.79729908 0.67926797 0.71881450
0.31204165 0.67784363 0.38400577
0.54471250 0.68150390 0.87105903
0.12752904 0.66892838 0.57217686
0.43179904 0.78953802 0.66496495
0.58442408 0.70357748 0.51833942
position of ions in cartesian coordinates (Angst):
6.50587473 7.78979283 0.68476387
6.51033703 9.75537213 4.81172025
0.75804397 7.78346154 2.08399383
0.75792350 9.71198278 3.44669084
6.56450480 13.70147116 4.72984106
0.79193364 13.61529218 3.33224634
6.50283700 11.62109934 0.71903215
6.47782173 5.81722832 4.78932494
0.76333664 11.61447553 2.07646475
0.72916466 5.79816275 3.40365272
2.45114453 16.61976056 5.64962154
6.50886809 7.79877350 6.12564190
6.50849965 9.73057348 10.17260813
0.75999829 7.82040917 7.51794847
0.76598577 9.80504162 8.81631323
6.51518693 13.60866406 10.27732511
0.77390482 13.71828953 8.94429174
6.52034542 11.75216699 6.09483005
6.47799821 5.79802270 10.21295991
0.76433192 11.80521904 7.49534628
0.73177402 5.82366902 8.83416404
2.67501901 7.78966392 0.68594405
2.67742116 9.75552156 4.80425977
4.59077577 7.79237155 2.08417394
4.59800905 9.71631989 3.45320425
2.71641914 13.65611270 4.67388146
4.65037952 13.66000939 3.36275594
2.69687478 11.61913403 0.73905757
2.64519752 5.81158412 4.78727908
4.60844152 11.64170600 2.11507422
4.56204413 5.80697070 3.40423251
2.67274368 7.79549300 6.12330300
2.68402668 9.73482195 10.18000912
4.59028196 7.80812520 7.51124357
4.59516918 9.78440128 8.80907654
2.67196526 13.59070019 10.30527538
4.57917981 13.65836521 8.94030167
2.68371532 11.75406670 6.10519231
2.64717889 5.79762710 10.21470038
4.60494293 11.76682275 7.48849421
4.56198489 5.81575205 8.83236603
4.62828864 16.68205769 8.03237792
2.73570111 15.05416098 5.61207412
0.85649994 14.94241267 2.28680751
2.56258578 4.50726000 5.85973022
0.64424992 4.48570867 2.34110576
2.79159852 14.92177561 0.50300178
1.05402301 15.27008507 8.35479519
2.56114534 4.48921711 0.44445782
0.64689844 4.53748657 7.74061179
6.57549721 15.01656905 5.77583357
4.70434697 14.97350716 2.30325706
6.39235694 4.51468311 5.86357690
4.47873972 4.49565756 2.34032288
6.60438020 14.94227413 0.47653134
4.55300948 15.09049825 8.05918009
6.39372335 4.48998576 0.44295122
4.47739944 4.52505317 7.74406877
0.09485998 15.02914832 1.62666839
7.15266451 4.43633372 6.51677963
1.40299667 4.40070609 1.68857104
2.01885182 15.03312478 1.14300863
0.43540868 15.76626838 7.76595732
7.15201974 4.40400382 1.09603550
1.40936348 4.44874964 7.09116699
7.23582846 15.72994580 5.66772301
3.93759941 15.04247572 1.64368603
3.32205477 4.42543003 6.51310580
5.23707044 4.40911186 1.68749836
5.84440950 15.04214851 1.13470241
3.31996229 4.40572195 1.09713505
5.23874881 4.44219750 7.09238293
3.32971511 19.05048059 7.09081640
3.61664947 17.41105235 6.71418022
6.10978258 17.20327646 7.78997963
2.39120637 17.16720334 4.16157037
4.17418636 17.25990407 9.43989318
0.97726779 16.94141394 6.20082940
3.30891922 19.99599780 7.20639805
4.47850017 17.81894397 5.61737906
--------------------------------------------------------------------------------------------------------
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 810257. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9242. 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 2383
Maximum index for augmentation-charges 4214 (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) : 0.2095841E+04 (-0.1161199E+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 = 23442.01230896
-Hartree energ DENC = -37617.38190078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.49796912
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02113124
eigenvalues EBANDS = -539.35315860
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2095.84144035 eV
energy without entropy = 2095.86257159 energy(sigma->0) = 2095.84848409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2237024E+04 (-0.2150103E+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 = 23442.01230896
-Hartree energ DENC = -37617.38190078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.49796912
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00470084
eigenvalues EBANDS = -2776.40327123
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.18284020 eV
energy without entropy = -141.18754104 energy(sigma->0) = -141.18440714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3214584E+03 (-0.3183287E+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 = 23442.01230896
-Hartree energ DENC = -37617.38190078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.49796912
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00323385
eigenvalues EBANDS = -3097.86023451
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.64127047 eV
energy without entropy = -462.64450432 energy(sigma->0) = -462.64234842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1207379E+02 (-0.1201541E+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 = 23442.01230896
-Hartree energ DENC = -37617.38190078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.49796912
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00344950
eigenvalues EBANDS = -3109.93423938
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.71505969 eV
energy without entropy = -474.71850919 energy(sigma->0) = -474.71620952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4482283E+00 (-0.4477776E+00)
number of electron 325.9999969 magnetization
augmentation part 11.8337187 magnetization
Broyden mixing:
rms(total) = 0.42134E+01 rms(broyden)= 0.42093E+01
rms(prec ) = 0.43678E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23442.01230896
-Hartree energ DENC = -37617.38190078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.49796912
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00345883
eigenvalues EBANDS = -3110.38247700
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.16328797 eV
energy without entropy = -475.16674681 energy(sigma->0) = -475.16444092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2934242E+02 (-0.1257802E+02)
number of electron 325.9999969 magnetization
augmentation part 9.4969100 magnetization
Broyden mixing:
rms(total) = 0.24812E+01 rms(broyden)= 0.24803E+01
rms(prec ) = 0.25079E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0709
1.0709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23442.01230896
-Hartree energ DENC = -38009.74488967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.35728015
PAW double counting = 19893.81970146 -19224.37626409
entropy T*S EENTRO = 0.00386137
eigenvalues EBANDS = -2707.77473666
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.82086427 eV
energy without entropy = -445.82472564 energy(sigma->0) = -445.82215139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1693786E+00 (-0.1605517E+01)
number of electron 325.9999970 magnetization
augmentation part 8.9328090 magnetization
Broyden mixing:
rms(total) = 0.10489E+01 rms(broyden)= 0.10487E+01
rms(prec ) = 0.10740E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1955
1.1955 1.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23442.01230896
-Hartree energ DENC = -38078.20379760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.22491641
PAW double counting = 28249.28991735 -27579.90462011
entropy T*S EENTRO = 0.00329792
eigenvalues EBANDS = -2645.29413996
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99024284 eV
energy without entropy = -445.99354075 energy(sigma->0) = -445.99134214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.5056834E+00 (-0.1852893E+00)
number of electron 325.9999970 magnetization
augmentation part 9.1593175 magnetization
Broyden mixing:
rms(total) = 0.45062E+00 rms(broyden)= 0.45058E+00
rms(prec ) = 0.46415E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4742
1.0382 1.0382 2.3460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23442.01230896
-Hartree energ DENC = -38092.44366723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.09796821
PAW double counting = 31543.82866440 -30874.19237501
entropy T*S EENTRO = 0.00316863
eigenvalues EBANDS = -2632.67250165
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48455948 eV
energy without entropy = -445.48772810 energy(sigma->0) = -445.48561569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.5313222E-01 (-0.5280390E-01)
number of electron 325.9999970 magnetization
augmentation part 9.2166045 magnetization
Broyden mixing:
rms(total) = 0.85655E-01 rms(broyden)= 0.85624E-01
rms(prec ) = 0.90968E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4302
2.4990 1.0912 1.0912 1.0393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23442.01230896
-Hartree energ DENC = -38139.99915758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27546647
PAW double counting = 34624.37933580 -33954.96311826
entropy T*S EENTRO = 0.00319284
eigenvalues EBANDS = -2589.02132969
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43142726 eV
energy without entropy = -445.43462010 energy(sigma->0) = -445.43249154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.8233251E-02 (-0.1308719E-01)
number of electron 325.9999970 magnetization
augmentation part 9.1746266 magnetization
Broyden mixing:
rms(total) = 0.51282E-01 rms(broyden)= 0.51241E-01
rms(prec ) = 0.54864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4416
2.4080 1.6632 0.9922 1.0723 1.0723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23442.01230896
-Hartree energ DENC = -38150.86699575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01558298
PAW double counting = 34998.06512842 -34328.60882423
entropy T*S EENTRO = 0.00318574
eigenvalues EBANDS = -2578.94192084
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43966051 eV
energy without entropy = -445.44284625 energy(sigma->0) = -445.44072242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.4313986E-02 (-0.2208740E-02)
number of electron 325.9999970 magnetization
augmentation part 9.1869172 magnetization
Broyden mixing:
rms(total) = 0.20007E-01 rms(broyden)= 0.19990E-01
rms(prec ) = 0.23565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4254
2.5291 1.9036 1.0175 1.0175 1.0423 1.0423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23442.01230896
-Hartree energ DENC = -38150.18198928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89892008
PAW double counting = 34856.68453005 -34187.11522026
entropy T*S EENTRO = 0.00317279
eigenvalues EBANDS = -2579.62757103
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44397450 eV
energy without entropy = -445.44714728 energy(sigma->0) = -445.44503209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2416443E-02 (-0.5500721E-03)
number of electron 325.9999970 magnetization
augmentation part 9.1895741 magnetization
Broyden mixing:
rms(total) = 0.11915E-01 rms(broyden)= 0.11911E-01
rms(prec ) = 0.15074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5093
2.8300 2.4532 0.9440 1.1159 1.1159 1.0529 1.0529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23442.01230896
-Hartree energ DENC = -38152.92797299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06016509
PAW double counting = 34857.01181917 -34187.44164797
entropy T*S EENTRO = 0.00317162
eigenvalues EBANDS = -2577.04610902
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44639094 eV
energy without entropy = -445.44956256 energy(sigma->0) = -445.44744815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.2786795E-02 (-0.4100852E-03)
number of electron 325.9999970 magnetization
augmentation part 9.1833710 magnetization
Broyden mixing:
rms(total) = 0.75886E-02 rms(broyden)= 0.75803E-02
rms(prec ) = 0.96458E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4012
2.6840 2.3321 1.0187 1.0187 1.0805 1.0805 0.9974 0.9974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23442.01230896
-Hartree energ DENC = -38155.21698894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17009082
PAW double counting = 34834.56326700 -34164.98454385
entropy T*S EENTRO = 0.00316785
eigenvalues EBANDS = -2574.87835378
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44917773 eV
energy without entropy = -445.45234558 energy(sigma->0) = -445.45023368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.6628887E-03 (-0.7560450E-04)
number of electron 325.9999970 magnetization
augmentation part 9.1868868 magnetization
Broyden mixing:
rms(total) = 0.52762E-02 rms(broyden)= 0.52738E-02
rms(prec ) = 0.75695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3902
2.7921 2.2306 1.5245 1.0087 1.0087 1.1066 1.1066 0.9767 0.7571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23442.01230896
-Hartree energ DENC = -38154.96703936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15451642
PAW double counting = 34827.90703656 -34158.32891371
entropy T*S EENTRO = 0.00316808
eigenvalues EBANDS = -2575.11279178
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44984062 eV
energy without entropy = -445.45300870 energy(sigma->0) = -445.45089665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1782453E-02 (-0.5589390E-04)
number of electron 325.9999970 magnetization
augmentation part 9.1866954 magnetization
Broyden mixing:
rms(total) = 0.32677E-02 rms(broyden)= 0.32646E-02
rms(prec ) = 0.51541E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4794
3.3165 2.4186 2.1705 0.9898 0.9898 1.0700 1.0700 1.1385 0.8570 0.7734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23442.01230896
-Hartree energ DENC = -38155.57105739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18522090
PAW double counting = 34822.25250472 -34152.68527676
entropy T*S EENTRO = 0.00316809
eigenvalues EBANDS = -2574.53036581
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45162307 eV
energy without entropy = -445.45479117 energy(sigma->0) = -445.45267911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2482699E-02 (-0.4152955E-04)
number of electron 325.9999970 magnetization
augmentation part 9.1873848 magnetization
Broyden mixing:
rms(total) = 0.33646E-02 rms(broyden)= 0.33632E-02
rms(prec ) = 0.40542E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5202
3.8071 2.5610 2.3646 0.9686 0.9686 1.0456 1.0456 1.0997 1.0997 0.8972
0.8643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23442.01230896
-Hartree energ DENC = -38155.86672075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19202167
PAW double counting = 34810.11397383 -34140.54656235
entropy T*S EENTRO = 0.00316696
eigenvalues EBANDS = -2574.24416830
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45410577 eV
energy without entropy = -445.45727274 energy(sigma->0) = -445.45516143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1077232E-02 (-0.2848019E-04)
number of electron 325.9999970 magnetization
augmentation part 9.1887995 magnetization
Broyden mixing:
rms(total) = 0.22236E-02 rms(broyden)= 0.22218E-02
rms(prec ) = 0.26325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4909
3.9656 2.4959 2.4959 1.0737 1.0737 1.0640 1.0640 1.0416 1.0416 0.9986
0.7884 0.7884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23442.01230896
-Hartree energ DENC = -38155.79885401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19029747
PAW double counting = 34812.77773552 -34143.20915463
entropy T*S EENTRO = 0.00316695
eigenvalues EBANDS = -2574.31255746
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45518301 eV
energy without entropy = -445.45834995 energy(sigma->0) = -445.45623865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.4785342E-03 (-0.1546411E-04)
number of electron 325.9999970 magnetization
augmentation part 9.1886476 magnetization
Broyden mixing:
rms(total) = 0.19434E-02 rms(broyden)= 0.19412E-02
rms(prec ) = 0.22117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5685
4.7844 2.7016 2.2956 1.5062 1.0199 1.0199 1.0054 1.0054 1.1489 1.0969
1.0969 0.8545 0.8545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23442.01230896
-Hartree energ DENC = -38155.70758489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19125158
PAW double counting = 34820.65027366 -34151.08163163
entropy T*S EENTRO = 0.00316693
eigenvalues EBANDS = -2574.40532035
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45566154 eV
energy without entropy = -445.45882847 energy(sigma->0) = -445.45671718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.3648600E-03 (-0.4297859E-05)
number of electron 325.9999970 magnetization
augmentation part 9.1883138 magnetization
Broyden mixing:
rms(total) = 0.15517E-02 rms(broyden)= 0.15515E-02
rms(prec ) = 0.17112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6891
6.1686 3.0197 2.4134 2.2905 1.0422 1.0422 0.9439 0.9439 0.9920 0.9920
0.9956 0.9956 0.9037 0.9037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23442.01230896
-Hartree energ DENC = -38155.58541467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18977111
PAW double counting = 34824.83812139 -34155.26955234
entropy T*S EENTRO = 0.00316702
eigenvalues EBANDS = -2574.52630208
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45602640 eV
energy without entropy = -445.45919342 energy(sigma->0) = -445.45708207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1777792E-03 (-0.3771065E-05)
number of electron 325.9999970 magnetization
augmentation part 9.1882101 magnetization
Broyden mixing:
rms(total) = 0.83115E-03 rms(broyden)= 0.83074E-03
rms(prec ) = 0.91608E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6817
6.5406 3.0667 2.4189 2.3238 1.0756 1.0756 0.9691 0.9691 1.0272 1.0272
1.0949 1.0949 0.8861 0.8861 0.7695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23442.01230896
-Hartree energ DENC = -38155.42336157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18759547
PAW double counting = 34827.88692261 -34158.31815704
entropy T*S EENTRO = 0.00316720
eigenvalues EBANDS = -2574.68655401
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45620418 eV
energy without entropy = -445.45937138 energy(sigma->0) = -445.45725991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.4848283E-04 (-0.1527926E-05)
number of electron 325.9999970 magnetization
augmentation part 9.1880240 magnetization
Broyden mixing:
rms(total) = 0.43159E-03 rms(broyden)= 0.43104E-03
rms(prec ) = 0.50224E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6605
6.7278 3.1024 2.3791 2.3791 1.1046 1.1046 1.1880 1.1880 1.0465 1.0465
0.9547 0.9547 0.9034 0.9034 0.7923 0.7923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23442.01230896
-Hartree energ DENC = -38155.34120342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18681417
PAW double counting = 34826.56724775 -34156.99837124
entropy T*S EENTRO = 0.00316722
eigenvalues EBANDS = -2574.76809030
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45625266 eV
energy without entropy = -445.45941988 energy(sigma->0) = -445.45730840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.3085795E-04 (-0.3977594E-06)
number of electron 325.9999970 magnetization
augmentation part 9.1880810 magnetization
Broyden mixing:
rms(total) = 0.30667E-03 rms(broyden)= 0.30656E-03
rms(prec ) = 0.36972E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7096
7.2380 3.2162 2.4960 2.3847 1.8773 1.0646 1.0646 0.9785 0.9785 1.0489
1.0489 1.0256 1.0256 0.9673 0.9673 0.8410 0.8410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23442.01230896
-Hartree energ DENC = -38155.26944726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18569639
PAW double counting = 34825.06426085 -34155.49493506
entropy T*S EENTRO = 0.00316721
eigenvalues EBANDS = -2574.83920882
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45628352 eV
energy without entropy = -445.45945073 energy(sigma->0) = -445.45733926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.3960087E-04 (-0.3121656E-06)
number of electron 325.9999970 magnetization
augmentation part 9.1880992 magnetization
Broyden mixing:
rms(total) = 0.27275E-03 rms(broyden)= 0.27267E-03
rms(prec ) = 0.30547E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7484
7.4860 3.5946 2.6785 2.3415 2.3415 1.0936 1.0936 1.1770 1.1770 0.9584
0.9584 1.0149 1.0149 0.9650 0.9650 0.9486 0.8311 0.8311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23442.01230896
-Hartree energ DENC = -38155.17369219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18571674
PAW double counting = 34823.73934293 -34154.17022568
entropy T*S EENTRO = 0.00316719
eigenvalues EBANDS = -2574.93481527
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45632312 eV
energy without entropy = -445.45949031 energy(sigma->0) = -445.45737885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.1774027E-04 (-0.2295498E-06)
number of electron 325.9999970 magnetization
augmentation part 9.1880568 magnetization
Broyden mixing:
rms(total) = 0.16852E-03 rms(broyden)= 0.16841E-03
rms(prec ) = 0.18659E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7083
7.5804 3.8143 2.7637 2.3479 2.3479 1.0798 1.0798 1.2075 1.2075 0.9432
0.9432 1.0307 1.0307 0.9601 0.9398 0.9398 0.8002 0.8002 0.6418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23442.01230896
-Hartree energ DENC = -38155.11579399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18574216
PAW double counting = 34823.60965507 -34154.04098372
entropy T*S EENTRO = 0.00316715
eigenvalues EBANDS = -2574.99231070
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45634086 eV
energy without entropy = -445.45950801 energy(sigma->0) = -445.45739658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.6494094E-05 (-0.1662384E-06)
number of electron 325.9999970 magnetization
augmentation part 9.1880568 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23442.01230896
-Hartree energ DENC = -38155.08803965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18554563
PAW double counting = 34823.63690853 -34154.06813366
entropy T*S EENTRO = 0.00316714
eigenvalues EBANDS = -2575.01997850
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45634736 eV
energy without entropy = -445.45951449 energy(sigma->0) = -445.45740307
--------------------------------------------------------------------------------------------------------
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 -89.2749 2 -89.3111 3 -89.2715 4 -89.2858 5 -89.6362
6 -89.5924 7 -89.1889 8 -89.6350 9 -89.1926 10 -89.6288
11 -91.5913 12 -89.2408 13 -89.2933 14 -89.2608 15 -89.3679
16 -89.5332 17 -89.5735 18 -89.3079 19 -89.6232 20 -89.3502
21 -89.6363 22 -89.2707 23 -89.3406 24 -89.2750 25 -89.2836
26 -89.8230 27 -89.5807 28 -89.1470 29 -89.6414 30 -89.1929
31 -89.6294 32 -89.2509 33 -89.2934 34 -89.2514 35 -89.3450
36 -89.4712 37 -89.7906 38 -89.3635 39 -89.6230 40 -89.3614
41 -89.6339 42 -91.4319 43 -77.0119 44 -76.4478 45 -76.4472
46 -76.4459 47 -76.3677 48 -76.3160 49 -76.4464 50 -76.4506
51 -76.4670 52 -76.4296 53 -76.4382 54 -76.4443 55 -76.4318
56 -76.9197 57 -76.4468 58 -76.4411 59 -39.6437 60 -39.7530
61 -39.7835 62 -39.6030 63 -40.2158 64 -39.7815 65 -39.7583
66 -40.5581 67 -39.5767 68 -39.7630 69 -39.7812 70 -39.6447
71 -39.7831 72 -39.7500 73 -39.4190 74 -71.2198 75 -81.5719
76 -81.4817 77 -81.3401 78 -82.1093 79 -79.0675 80 -82.1721
E-fermi : -0.0408 XC(G=0): -5.5267 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6892 2.00000
2 -26.3722 2.00000
3 -25.9311 2.00000
4 -25.5798 2.00000
5 -25.3756 2.00000
6 -23.4819 2.00000
7 -21.2229 2.00000
8 -21.1781 2.00000
9 -21.1416 2.00000
10 -21.1346 2.00000
11 -20.9808 2.00000
12 -20.7331 2.00000
13 -20.6468 2.00000
14 -20.6452 2.00000
15 -20.6441 2.00000
16 -20.6412 2.00000
17 -20.6404 2.00000
18 -20.6161 2.00000
19 -20.4588 2.00000
20 -20.2062 2.00000
21 -20.1458 2.00000
22 -20.0679 2.00000
23 -16.5649 2.00000
24 -11.8506 2.00000
25 -11.2622 2.00000
26 -11.1321 2.00000
27 -10.7898 2.00000
28 -10.7694 2.00000
29 -10.6338 2.00000
30 -10.3913 2.00000
31 -10.3300 2.00000
32 -10.2017 2.00000
33 -10.0694 2.00000
34 -9.8706 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
19.126 26.688 0.002 0.001 0.000 0.003 0.001 0.000
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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 29578.61700-35062.65387 28925.98361 125.69370 -26.95863 -29.16058
Hartree 33997.54269-28764.68616 32922.12650 47.60759 3.60540 21.42549
E(xc) -1328.96023 -1329.93224 -1327.55697 0.32875 -0.11437 -0.14863
Local -67839.24768 59558.16751-66068.01810 -165.87884 11.52138 -8.91952
n-local 903.29980 903.74583 906.31638 0.64020 -1.71065 -0.79634
augment -24.48223 -19.24343 -24.19541 -0.83968 1.08298 2.58205
Kinetic 4570.56247 4551.85736 4498.93591 -7.42816 12.53485 11.87232
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.8884759 -18.1883522 -21.8514254 0.1235631 -0.0390398 -3.1452086
in kB 1.4385601 -13.8551081 -16.6454805 0.0941251 -0.0297388 -2.3958853
external PRESSURE = -9.6873429 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)
-----------------------------------------------------------------------------------
6.50587 7.78979 0.68476 0.007333 0.005143 0.013108
6.51034 9.75537 4.81172 0.013068 -0.000505 0.013214
0.75804 7.78346 2.08399 0.006092 0.019304 -0.004938
0.75792 9.71198 3.44669 0.009678 0.010485 0.002425
6.56450 13.70147 4.72984 0.018280 0.009212 0.077443
0.79193 13.61529 3.33225 -0.052046 0.006526 -0.081403
6.50284 11.62110 0.71903 0.032700 0.013193 -0.017973
6.47782 5.81723 4.78932 -0.000877 -0.009098 0.015824
0.76334 11.61448 2.07646 0.007147 0.001830 0.030435
0.72916 5.79816 3.40365 -0.001469 -0.007089 -0.011584
2.45114 16.61976 5.64962 -0.091910 0.026850 0.008957
6.50887 7.79877 6.12564 0.000262 0.011097 0.010313
6.50850 9.73057 10.17261 0.007541 -0.002977 -0.006200
0.76000 7.82041 7.51795 0.005805 0.032805 -0.005913
0.76599 9.80504 8.81631 0.008911 0.036489 -0.033163
6.51519 13.60866 10.27733 -0.044618 0.074357 0.028098
0.77390 13.71829 8.94429 0.141679 0.362607 -0.060622
6.52035 11.75217 6.09483 0.001112 -0.034945 0.059025
6.47800 5.79802 10.21296 -0.001924 -0.008525 0.014408
0.76433 11.80522 7.49535 0.004070 -0.037753 -0.039172
0.73177 5.82367 8.83416 -0.000063 -0.003027 -0.014588
2.67502 7.78966 0.68594 -0.000993 0.009818 0.008455
2.67742 9.75552 4.80426 -0.018045 0.044394 0.028731
4.59078 7.79237 2.08417 -0.001348 0.009308 -0.003271
4.59801 9.71632 3.45320 -0.006958 0.037924 -0.008925
2.71642 13.65611 4.67388 -0.028390 -0.124062 -0.001227
4.65038 13.66001 3.36276 0.068148 -0.032596 -0.130311
2.69687 11.61913 0.73906 -0.000821 -0.044703 0.025504
2.64520 5.81158 4.78728 0.000649 0.002930 0.015001
4.60844 11.64171 2.11507 0.014332 -0.015187 -0.034222
4.56204 5.80697 3.40423 -0.000997 -0.016724 -0.008918
2.67274 7.79549 6.12330 0.003547 0.040466 -0.002023
2.68403 9.73482 10.18001 -0.007734 -0.010107 -0.001613
4.59028 7.80813 7.51124 -0.000402 0.009929 -0.009797
4.59517 9.78440 8.80908 -0.012688 -0.006389 0.005312
2.67197 13.59070 10.30528 0.111304 -0.004922 0.086008
4.57918 13.65837 8.94030 0.002610 -0.072373 0.035276
2.68372 11.75407 6.10519 -0.017080 -0.060827 0.043306
2.64718 5.79763 10.21470 0.000498 -0.008328 0.013423
4.60494 11.76682 7.48849 -0.019104 -0.015041 -0.036700
4.56198 5.81575 8.83237 -0.001005 -0.006472 -0.018031
4.62829 16.68206 8.03238 -0.110966 0.340210 -0.159785
2.73570 15.05416 5.61207 -0.094444 -0.465056 0.066652
0.85650 14.94241 2.28681 -0.008443 -0.004772 0.060306
2.56259 4.50726 5.85973 0.007664 0.022070 -0.012533
0.64425 4.48571 2.34111 0.006833 0.011480 0.013875
2.79160 14.92178 0.50300 -0.017493 -0.029693 -0.027631
1.05402 15.27009 8.35480 -0.325882 -0.072704 -0.414567
2.56115 4.48922 0.44446 0.007023 0.011293 -0.010897
0.64690 4.53749 7.74061 0.007850 0.009960 0.014219
6.57550 15.01657 5.77583 0.040040 -0.007407 -0.037939
4.70435 14.97351 2.30326 -0.008278 -0.015035 0.045850
6.39236 4.51468 5.86358 0.007015 0.009601 -0.013495
4.47874 4.49566 2.34032 0.005857 0.009638 0.011826
6.60438 14.94227 0.47653 -0.034283 0.010731 -0.008521
4.55301 15.09050 8.05918 -0.072935 -0.273477 -0.081112
6.39372 4.48999 0.44295 0.005429 0.009699 -0.011412
4.47740 4.52505 7.74407 0.008336 0.010311 0.014026
0.09486 15.02915 1.62667 -0.007729 -0.027717 0.011585
7.15266 4.43633 6.51678 -0.001202 0.008030 -0.000828
1.40300 4.40071 1.68857 -0.000890 0.008040 0.000183
2.01885 15.03312 1.14301 0.009257 0.013990 0.009648
0.43541 15.76627 7.76596 0.184443 -0.464235 0.530596
7.15202 4.40400 1.09604 -0.000426 0.007868 -0.001225
1.40936 4.44875 7.09117 -0.001351 0.008469 0.001393
7.23583 15.72995 5.66772 -0.188317 -0.072817 -0.129055
3.93760 15.04248 1.64369 -0.002963 -0.020810 0.021523
3.32205 4.42543 6.51311 0.000687 0.012675 -0.000990
5.23707 4.40911 1.68750 -0.000655 0.009008 0.000145
5.84441 15.04215 1.13470 -0.005867 -0.004746 0.001761
3.31996 4.40572 1.09714 -0.001112 0.007288 0.000471
5.23875 4.44220 7.09238 -0.000179 0.006070 0.001170
3.32972 19.05048 7.09082 -0.091354 -0.257096 0.047854
3.61665 17.41105 6.71418 -0.267662 -0.384500 0.405131
6.10978 17.20328 7.78998 0.043049 0.046737 -0.134545
2.39121 17.16720 4.16157 0.191636 0.300343 0.098324
4.17419 17.25990 9.43989 -0.240188 0.148946 -0.195280
0.97727 16.94141 6.20083 -0.183546 0.056386 0.120207
3.30892 19.99600 7.20640 -0.060721 0.541830 0.100436
4.47850 17.81894 5.61738 1.045474 0.236372 -0.341041
-----------------------------------------------------------------------------------
total drift: 0.037509 0.022838 0.027764
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4563473551 eV
energy without entropy= -445.4595144917 energy(sigma->0) = -445.45740307
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.780
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 1.768
9 0.723 0.943 0.060 1.726
10 0.706 0.917 0.147 1.770
11 0.631 0.958 0.493 2.081
12 0.724 0.929 0.058 1.710
13 0.722 0.934 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 1.787
17 0.705 0.917 0.153 1.776
18 0.723 0.926 0.057 1.706
19 0.706 0.917 0.148 1.771
20 0.723 0.917 0.055 1.696
21 0.706 0.915 0.147 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 0.916 0.151 1.775
27 0.708 0.928 0.150 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 0.924 0.057 1.702
39 0.706 0.917 0.148 1.771
40 0.722 0.923 0.057 1.702
41 0.706 0.915 0.147 1.769
42 0.626 0.950 0.487 2.062
43 1.238 2.977 0.006 4.221
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 2.925 0.009 4.181
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 2.932 0.009 4.188
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 4.189
56 1.236 2.977 0.005 4.219
57 1.247 2.931 0.009 4.187
58 1.247 2.931 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 0.138 0.006 0.000 0.144
63 0.146 0.005 0.000 0.152
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 0.156
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 0.008 0.001 0.149
74 0.998 2.041 0.020 3.060
75 1.474 3.752 0.006 5.232
76 1.476 3.749 0.006 5.230
77 1.476 3.746 0.006 5.228
78 1.473 3.758 0.005 5.237
79 1.471 3.752 0.008 5.231
80 1.494 3.643 0.010 5.147
--------------------------------------------------
tot 61.80 110.46 4.99 177.25
total amount of memory used by VASP MPI-rank0 810257. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9242. 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): 713.523
User time (sec): 711.803
System time (sec): 1.720
Elapsed time (sec): 713.612
Maximum memory used (kb): 1574752.
Average memory used (kb): N/A
Minor page faults: 158367
Major page faults: 0
Voluntary context switches: 7789