iterations/neb0_image01_iter45_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 18:18:34
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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.853 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.850 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.37
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.345 0.657 0.522- 76 1.60 78 1.62 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.098 0.307 0.693- 15 2.36 12 2.37 32 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.38
16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36
17 0.099 0.541 0.822- 48 1.66 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.38 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.064- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.356 0.539 0.433- 43 1.65 27 2.35 6 2.36 38 2.38
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.35
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.600 0.458 0.192- 25 2.34 27 2.35 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.347 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 38 2.37 35 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.603 0.658 0.741- 77 1.60 75 1.62 56 1.62 74 1.69
43 0.363 0.593 0.518- 11 1.63 26 1.65
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.112 0.596 0.742- 63 0.97 17 1.66
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.518- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.592 0.594 0.743- 42 1.62 37 1.65
57 0.833 0.177 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.016 0.621 0.741- 48 0.97
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.518- 51 0.98
67 0.512 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.458 0.725 0.640- 74 1.04
74 0.468 0.684 0.634- 73 1.04 42 1.69 11 1.69
75 0.808 0.672 0.722- 42 1.62
76 0.391 0.680 0.388- 11 1.60
77 0.562 0.681 0.875- 42 1.60
78 0.140 0.671 0.536- 11 1.62
79 0.424 0.794 0.666- 80 1.63
80 0.579 0.796 0.564- 79 1.63
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)
0.847876490 0.306668850 0.063448740
0.848070780 0.385057610 0.444802190
0.097726000 0.306701190 0.193194510
0.097982590 0.382973740 0.318076440
0.853435380 0.540700120 0.434985770
0.103139250 0.537189480 0.308824690
0.849576540 0.458156140 0.064719450
0.844303450 0.228860570 0.441985060
0.099129020 0.458258210 0.193162670
0.094338820 0.228207960 0.314206870
0.345421410 0.656985380 0.521510990
0.847787230 0.307323410 0.564262520
0.849073090 0.383070550 0.939013380
0.097930750 0.307421860 0.693081150
0.098967070 0.385348120 0.812083580
0.849881320 0.536926750 0.948665290
0.098778260 0.540794780 0.822274410
0.849756810 0.463904380 0.563237710
0.844254960 0.228115160 0.942730860
0.098671320 0.464142330 0.693218410
0.094280920 0.228869370 0.814962290
0.347695760 0.306622360 0.063502710
0.348271010 0.384987480 0.444564500
0.597756480 0.306572160 0.193001950
0.598392010 0.382827490 0.317758680
0.355525060 0.538955170 0.432946610
0.605474610 0.536890250 0.307160870
0.348656410 0.457890960 0.065628480
0.344460000 0.228792800 0.441950740
0.599822780 0.457989950 0.192284940
0.594388960 0.228110120 0.314038790
0.348021100 0.307276030 0.564203860
0.348487650 0.383031710 0.939264100
0.597893310 0.307424540 0.693309000
0.598730530 0.385219630 0.812616050
0.347252130 0.536519060 0.950215550
0.596789950 0.538811400 0.824763050
0.349015520 0.463456430 0.563967700
0.344124450 0.228063500 0.942819790
0.599507950 0.463573810 0.692588850
0.594192420 0.228866190 0.815082190
0.603436580 0.657770230 0.740928270
0.362990520 0.592987370 0.517917250
0.111435470 0.589570470 0.213038660
0.333507530 0.177650200 0.541558160
0.083298730 0.176554350 0.216022750
0.360965100 0.588598340 0.046117330
0.111933070 0.596384410 0.742404910
0.333249940 0.176438340 0.041070790
0.083492640 0.177860800 0.714960960
0.842849920 0.595664560 0.517531840
0.613577220 0.588892090 0.210718690
0.833428660 0.177776710 0.541745220
0.583445760 0.176426270 0.215944920
0.861761200 0.589253330 0.044370840
0.591974250 0.593710790 0.742980850
0.833478960 0.176512050 0.041036440
0.583427160 0.177880640 0.715038060
0.011634890 0.593023760 0.152710800
0.932735010 0.174518290 0.601922740
0.182306410 0.173104870 0.155826910
0.261393180 0.593163440 0.106084510
0.015573330 0.621221460 0.740707930
0.932408880 0.173170050 0.101343760
0.182841970 0.174537620 0.654860430
0.939863210 0.620896970 0.517986660
0.512387480 0.592848390 0.151601780
0.432740170 0.174380590 0.601774740
0.682394930 0.173031350 0.155687980
0.761917740 0.593255160 0.104716820
0.432275970 0.173032710 0.101267940
0.682791910 0.174606220 0.654918790
0.457942220 0.724836600 0.640157290
0.468308170 0.683884830 0.634486860
0.807578190 0.672248980 0.721553250
0.390725580 0.680343620 0.387694890
0.562283620 0.681156080 0.874840460
0.140371750 0.670596460 0.536482030
0.423556080 0.793521770 0.666157050
0.578919750 0.795567140 0.563966310
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)
0.84787649 0.30666885 0.06344874
0.84807078 0.38505761 0.44480219
0.09772600 0.30670119 0.19319451
0.09798259 0.38297374 0.31807644
0.85343538 0.54070012 0.43498577
0.10313925 0.53718948 0.30882469
0.84957654 0.45815614 0.06471945
0.84430345 0.22886057 0.44198506
0.09912902 0.45825821 0.19316267
0.09433882 0.22820796 0.31420687
0.34542141 0.65698538 0.52151099
0.84778723 0.30732341 0.56426252
0.84907309 0.38307055 0.93901338
0.09793075 0.30742186 0.69308115
0.09896707 0.38534812 0.81208358
0.84988132 0.53692675 0.94866529
0.09877826 0.54079478 0.82227441
0.84975681 0.46390438 0.56323771
0.84425496 0.22811516 0.94273086
0.09867132 0.46414233 0.69321841
0.09428092 0.22886937 0.81496229
0.34769576 0.30662236 0.06350271
0.34827101 0.38498748 0.44456450
0.59775648 0.30657216 0.19300195
0.59839201 0.38282749 0.31775868
0.35552506 0.53895517 0.43294661
0.60547461 0.53689025 0.30716087
0.34865641 0.45789096 0.06562848
0.34446000 0.22879280 0.44195074
0.59982278 0.45798995 0.19228494
0.59438896 0.22811012 0.31403879
0.34802110 0.30727603 0.56420386
0.34848765 0.38303171 0.93926410
0.59789331 0.30742454 0.69330900
0.59873053 0.38521963 0.81261605
0.34725213 0.53651906 0.95021555
0.59678995 0.53881140 0.82476305
0.34901552 0.46345643 0.56396770
0.34412445 0.22806350 0.94281979
0.59950795 0.46357381 0.69258885
0.59419242 0.22886619 0.81508219
0.60343658 0.65777023 0.74092827
0.36299052 0.59298737 0.51791725
0.11143547 0.58957047 0.21303866
0.33350753 0.17765020 0.54155816
0.08329873 0.17655435 0.21602275
0.36096510 0.58859834 0.04611733
0.11193307 0.59638441 0.74240491
0.33324994 0.17643834 0.04107079
0.08349264 0.17786080 0.71496096
0.84284992 0.59566456 0.51753184
0.61357722 0.58889209 0.21071869
0.83342866 0.17777671 0.54174522
0.58344576 0.17642627 0.21594492
0.86176120 0.58925333 0.04437084
0.59197425 0.59371079 0.74298085
0.83347896 0.17651205 0.04103644
0.58342716 0.17788064 0.71503806
0.01163489 0.59302376 0.15271080
0.93273501 0.17451829 0.60192274
0.18230641 0.17310487 0.15582691
0.26139318 0.59316344 0.10608451
0.01557333 0.62122146 0.74070793
0.93240888 0.17317005 0.10134376
0.18284197 0.17453762 0.65486043
0.93986321 0.62089697 0.51798666
0.51238748 0.59284839 0.15160178
0.43274017 0.17438059 0.60177474
0.68239493 0.17303135 0.15568798
0.76191774 0.59325516 0.10471682
0.43227597 0.17303271 0.10126794
0.68279191 0.17460622 0.65491879
0.45794222 0.72483660 0.64015729
0.46830817 0.68388483 0.63448686
0.80757819 0.67224898 0.72155325
0.39072558 0.68034362 0.38769489
0.56228362 0.68115608 0.87484046
0.14037175 0.67059646 0.53648203
0.42355608 0.79352177 0.66615705
0.57891975 0.79556714 0.56396631
position of ions in cartesian coordinates (Angst):
6.49736233 7.76675663 0.68761049
6.49885119 9.75204604 4.82043698
0.74888411 7.76757568 2.09369914
0.75085039 9.69926953 3.44707708
6.53996066 13.69387938 4.71405389
0.79036639 13.60496821 3.34681346
6.51038998 11.60335403 0.70138151
6.46998177 5.79616857 4.78990701
0.75963559 11.60593908 2.09335408
0.72292781 5.77964044 3.40514154
2.64699881 16.63894313 5.65175019
6.49667832 7.78333415 6.11505964
6.50653200 9.70172136 10.17633214
0.75045313 7.78582751 7.51110062
0.75839455 9.75940356 8.80076090
6.51272554 13.59831426 10.28093240
0.75694768 13.69627676 8.91120157
6.51177141 11.74893511 6.10395351
6.46961018 5.77729017 10.21661944
0.75612819 11.75496148 7.51258815
0.72248412 5.79639144 8.83195823
2.66442738 7.76557921 0.68819538
2.66883558 9.75026992 4.81786107
4.58066768 7.76430784 2.09161231
4.58553781 9.69556558 3.44363343
2.72442409 13.64968643 4.69195498
4.63981248 13.59738985 3.32878221
2.67178894 11.59663803 0.71123290
2.63963143 5.79445221 4.78953508
4.59650195 11.59914507 2.08384189
4.55486204 5.77716252 3.40332002
2.66692049 7.78213419 6.11442392
2.67049571 9.70073769 10.17904926
4.58171622 7.78589538 7.51356989
4.58813192 9.75614939 8.80653141
2.66102780 13.58798902 10.29773297
4.57326107 13.64604528 8.93817161
2.67454083 11.73759024 6.11186460
2.63706007 5.77598181 10.21758320
4.59408937 11.74056303 7.50576544
4.55335593 5.79631090 8.83325761
4.62419486 16.65882040 8.02963230
2.78163265 15.01811673 5.61280390
0.85394115 14.93157964 2.30875535
2.55570155 4.49920450 5.86900659
0.63832650 4.47145078 2.34109471
2.76611166 14.90695928 0.49978550
0.85775431 15.10415084 8.04563503
2.55372762 4.46851269 0.44509483
0.63981245 4.50453819 7.74821781
6.45884322 15.08591978 5.60862711
4.70190359 14.91439885 2.28361323
6.38664716 4.50240851 5.87103380
4.47100320 4.46820700 2.34025124
6.60376225 14.92354769 0.48085833
4.53635788 15.03643821 8.05187665
6.38703262 4.47037948 0.44472257
4.47086067 4.50504066 7.74905337
0.08915933 15.01903835 1.65496664
7.14764166 4.41988512 6.52319323
1.39703225 4.38408856 1.68873674
2.00308208 15.02257591 1.14966542
0.11933999 15.73317894 8.02724442
7.14514249 4.38573932 1.09828868
1.40113630 4.42037467 7.09689274
7.20226576 15.72496084 5.61355611
3.92647650 15.01459689 1.64294791
3.31613120 4.41639770 6.52158932
5.22926059 4.38222658 1.68723112
5.83865183 15.02489883 1.13484340
3.31257399 4.38226102 1.09746700
5.23230269 4.42211205 7.09752521
3.50925703 18.35735670 6.93755099
3.58869234 17.32020398 6.87609907
6.18855243 17.02551212 7.81966017
2.99416919 17.23051859 4.20155032
4.30883561 17.25109511 9.48087352
1.07568276 16.98366007 5.81399524
3.24575260 20.09689105 7.21931715
4.43631994 20.14869250 6.11184953
--------------------------------------------------------------------------------------------------------
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 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. 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 2356
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) : 0.2088348E+04 (-0.1160651E+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 = 21722.13492977
-Hartree energ DENC = -35905.73696128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69497326
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00303671
eigenvalues EBANDS = -537.83515207
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.34817928 eV
energy without entropy = 2088.34514257 energy(sigma->0) = 2088.34716704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2228930E+04 (-0.2139820E+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 = 21722.13492977
-Hartree energ DENC = -35905.73696128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69497326
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00658872
eigenvalues EBANDS = -2766.76832571
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.58144235 eV
energy without entropy = -140.58803107 energy(sigma->0) = -140.58363859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3212786E+03 (-0.3176470E+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 = 21722.13492977
-Hartree energ DENC = -35905.73696128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69497326
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00162331
eigenvalues EBANDS = -3088.03868309
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.86001176 eV
energy without entropy = -461.85838845 energy(sigma->0) = -461.85947065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1352700E+02 (-0.1329346E+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 = 21722.13492977
-Hartree energ DENC = -35905.73696128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69497326
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00757592
eigenvalues EBANDS = -3101.55972631
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.38700759 eV
energy without entropy = -475.37943167 energy(sigma->0) = -475.38448229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.5046318E+00 (-0.5043366E+00)
number of electron 325.9999925 magnetization
augmentation part 12.3734579 magnetization
Broyden mixing:
rms(total) = 0.43488E+01 rms(broyden)= 0.43457E+01
rms(prec ) = 0.45573E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21722.13492977
-Hartree energ DENC = -35905.73696128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69497326
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01103293
eigenvalues EBANDS = -3102.06090110
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.89163939 eV
energy without entropy = -475.88060646 energy(sigma->0) = -475.88796175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1742542E+02 (-0.2387347E+02)
number of electron 325.9999891 magnetization
augmentation part 7.8900613 magnetization
Broyden mixing:
rms(total) = 0.41087E+01 rms(broyden)= 0.41068E+01
rms(prec ) = 0.45014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5404
0.5404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21722.13492977
-Hartree energ DENC = -36289.49532527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.15405190
PAW double counting = 19956.68694753 -19288.36739975
entropy T*S EENTRO = 0.04632646
eigenvalues EBANDS = -2721.50761936
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.46621452 eV
energy without entropy = -458.51254098 energy(sigma->0) = -458.48165667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.6982821E+01 (-0.4156767E+01)
number of electron 325.9999961 magnetization
augmentation part 9.5912239 magnetization
Broyden mixing:
rms(total) = 0.21793E+01 rms(broyden)= 0.21767E+01
rms(prec ) = 0.23188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7638
1.1607 0.3669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21722.13492977
-Hartree energ DENC = -36331.03716504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.53051909
PAW double counting = 23601.21134969 -22930.82341016
entropy T*S EENTRO = -0.02314251
eigenvalues EBANDS = -2673.35834878
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.48339373 eV
energy without entropy = -451.46025122 energy(sigma->0) = -451.47567956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.6145089E+01 (-0.9779772E+00)
number of electron 325.9999920 magnetization
augmentation part 9.0702648 magnetization
Broyden mixing:
rms(total) = 0.11444E+01 rms(broyden)= 0.11354E+01
rms(prec ) = 0.11634E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8651
1.3447 0.8914 0.3591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21722.13492977
-Hartree energ DENC = -36372.68247684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.34184337
PAW double counting = 29079.91477362 -28410.44479332
entropy T*S EENTRO = -0.03320903
eigenvalues EBANDS = -2629.45124700
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.33830523 eV
energy without entropy = -445.30509620 energy(sigma->0) = -445.32723555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.6258438E+00 (-0.4895572E+00)
number of electron 325.9999931 magnetization
augmentation part 9.2061169 magnetization
Broyden mixing:
rms(total) = 0.62261E+00 rms(broyden)= 0.62108E+00
rms(prec ) = 0.64344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9519
1.7727 0.3603 0.8373 0.8373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21722.13492977
-Hartree energ DENC = -36398.32906521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.03937241
PAW double counting = 32026.27699073 -31356.94657779
entropy T*S EENTRO = -0.02837637
eigenvalues EBANDS = -2605.74160914
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.71246139 eV
energy without entropy = -444.68408503 energy(sigma->0) = -444.70300260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.2567349E+00 (-0.8251802E-01)
number of electron 325.9999921 magnetization
augmentation part 9.0907796 magnetization
Broyden mixing:
rms(total) = 0.37943E+00 rms(broyden)= 0.37780E+00
rms(prec ) = 0.39177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0979
2.3068 1.1116 1.1116 0.3565 0.6029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21722.13492977
-Hartree energ DENC = -36419.77149890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.47974544
PAW double counting = 34015.02434693 -33345.78816829
entropy T*S EENTRO = -0.02499312
eigenvalues EBANDS = -2586.39196252
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.45572649 eV
energy without entropy = -444.43073336 energy(sigma->0) = -444.44739545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2264928E-01 (-0.7737014E-01)
number of electron 325.9999932 magnetization
augmentation part 9.2559299 magnetization
Broyden mixing:
rms(total) = 0.27046E+00 rms(broyden)= 0.26720E+00
rms(prec ) = 0.30307E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9989
2.2772 0.9877 0.9877 0.3551 0.7484 0.6376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21722.13492977
-Hartree energ DENC = -36436.73356942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02909875
PAW double counting = 35101.65133349 -34432.21942277
entropy T*S EENTRO = -0.05410022
eigenvalues EBANDS = -2571.12322101
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43307720 eV
energy without entropy = -444.37897698 energy(sigma->0) = -444.41504380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.5089234E-02 (-0.4135493E-01)
number of electron 325.9999920 magnetization
augmentation part 9.0275951 magnetization
Broyden mixing:
rms(total) = 0.27643E+00 rms(broyden)= 0.27277E+00
rms(prec ) = 0.29421E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0238
2.3034 1.7588 0.8293 0.8293 0.6472 0.3501 0.4487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21722.13492977
-Hartree energ DENC = -36433.81240329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12179636
PAW double counting = 35110.95567266 -34441.54354930
entropy T*S EENTRO = -0.01792796
eigenvalues EBANDS = -2574.14838042
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42798797 eV
energy without entropy = -444.41006001 energy(sigma->0) = -444.42201199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.3307842E-01 (-0.3164182E-01)
number of electron 325.9999926 magnetization
augmentation part 9.1479931 magnetization
Broyden mixing:
rms(total) = 0.37941E-01 rms(broyden)= 0.34119E-01
rms(prec ) = 0.40962E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0781
2.2431 2.2431 0.9189 0.9189 0.9171 0.6303 0.3476 0.4057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21722.13492977
-Hartree energ DENC = -36434.62772511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12538409
PAW double counting = 34989.02657019 -34319.45995019
entropy T*S EENTRO = -0.01805066
eigenvalues EBANDS = -2573.45794187
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39490955 eV
energy without entropy = -444.37685890 energy(sigma->0) = -444.38889267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1160249E-01 (-0.1599382E-02)
number of electron 325.9999927 magnetization
augmentation part 9.1689392 magnetization
Broyden mixing:
rms(total) = 0.45175E-01 rms(broyden)= 0.44986E-01
rms(prec ) = 0.51185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0875
2.4519 2.0710 1.1938 0.9477 0.9477 0.7420 0.6630 0.3488 0.4216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21722.13492977
-Hartree energ DENC = -36434.68827300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15895096
PAW double counting = 34912.22484052 -34242.61702209
entropy T*S EENTRO = -0.01889498
eigenvalues EBANDS = -2573.48291745
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40651204 eV
energy without entropy = -444.38761707 energy(sigma->0) = -444.40021372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1056843E-02 (-0.3436622E-03)
number of electron 325.9999927 magnetization
augmentation part 9.1601940 magnetization
Broyden mixing:
rms(total) = 0.34608E-01 rms(broyden)= 0.34604E-01
rms(prec ) = 0.39421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1868
2.7786 2.3781 1.7374 0.9388 0.9388 1.0101 0.6585 0.6585 0.3487 0.4206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21722.13492977
-Hartree energ DENC = -36435.93838988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25729851
PAW double counting = 34919.28145396 -34249.69286393
entropy T*S EENTRO = -0.01867017
eigenvalues EBANDS = -2572.31320136
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40756888 eV
energy without entropy = -444.38889871 energy(sigma->0) = -444.40134549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.3276486E-02 (-0.2542673E-03)
number of electron 325.9999925 magnetization
augmentation part 9.1305285 magnetization
Broyden mixing:
rms(total) = 0.33069E-01 rms(broyden)= 0.32428E-01
rms(prec ) = 0.35553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1647
2.9015 2.4291 1.7061 0.9340 0.9340 1.0004 0.7538 0.7538 0.6337 0.3486
0.4169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21722.13492977
-Hartree energ DENC = -36436.47968499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32055708
PAW double counting = 34908.05674936 -34238.47688531
entropy T*S EENTRO = -0.02264172
eigenvalues EBANDS = -2571.82574377
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41084537 eV
energy without entropy = -444.38820365 energy(sigma->0) = -444.40329813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1093815E-02 (-0.8751367E-04)
number of electron 325.9999925 magnetization
augmentation part 9.1367957 magnetization
Broyden mixing:
rms(total) = 0.17498E-01 rms(broyden)= 0.17493E-01
rms(prec ) = 0.19278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1680
3.0680 2.4355 1.7992 0.9255 0.9255 0.9317 0.9317 0.9293 0.6512 0.6512
0.3487 0.4185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21722.13492977
-Hartree energ DENC = -36436.66276470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31648574
PAW double counting = 34894.59443373 -34225.00902697
entropy T*S EENTRO = -0.02149528
eigenvalues EBANDS = -2571.64637570
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41193919 eV
energy without entropy = -444.39044391 energy(sigma->0) = -444.40477409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1865929E-02 (-0.6252312E-04)
number of electron 325.9999926 magnetization
augmentation part 9.1437449 magnetization
Broyden mixing:
rms(total) = 0.36862E-02 rms(broyden)= 0.34506E-02
rms(prec ) = 0.45631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2498
3.5088 2.4905 2.1187 1.0475 1.0475 0.9266 0.9266 1.0873 1.0051 0.6613
0.6613 0.3486 0.4181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21722.13492977
-Hartree energ DENC = -36436.97656451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31761083
PAW double counting = 34882.43006247 -34212.84217825
entropy T*S EENTRO = -0.02033175
eigenvalues EBANDS = -2571.33920789
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41380511 eV
energy without entropy = -444.39347337 energy(sigma->0) = -444.40702786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2220371E-02 (-0.3397219E-04)
number of electron 325.9999926 magnetization
augmentation part 9.1468244 magnetization
Broyden mixing:
rms(total) = 0.46663E-02 rms(broyden)= 0.46226E-02
rms(prec ) = 0.53073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2953
3.8977 2.6276 2.3351 1.4270 1.0019 1.0019 1.0861 0.9288 0.9288 0.7864
0.6734 0.6734 0.3486 0.4181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21722.13492977
-Hartree energ DENC = -36437.18622615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31504822
PAW double counting = 34880.18673244 -34210.59754311
entropy T*S EENTRO = -0.01999877
eigenvalues EBANDS = -2571.13084209
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41602548 eV
energy without entropy = -444.39602672 energy(sigma->0) = -444.40935923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1119967E-02 (-0.1480633E-04)
number of electron 325.9999926 magnetization
augmentation part 9.1475968 magnetization
Broyden mixing:
rms(total) = 0.48030E-02 rms(broyden)= 0.48009E-02
rms(prec ) = 0.53368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3128
4.1576 2.5757 2.5757 1.1449 1.1449 1.3643 1.2387 0.9369 0.9369 0.3486
0.4181 0.7699 0.7699 0.6552 0.6552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21722.13492977
-Hartree energ DENC = -36437.31925020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31335214
PAW double counting = 34883.44503363 -34213.85573305
entropy T*S EENTRO = -0.02001180
eigenvalues EBANDS = -2570.99734015
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41714545 eV
energy without entropy = -444.39713365 energy(sigma->0) = -444.41047485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3792931E-03 (-0.9405369E-05)
number of electron 325.9999926 magnetization
augmentation part 9.1462400 magnetization
Broyden mixing:
rms(total) = 0.23081E-02 rms(broyden)= 0.22928E-02
rms(prec ) = 0.25219E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3092
4.1027 2.7511 2.6164 1.3770 1.1427 1.1427 0.9431 0.9431 0.9491 0.9491
1.0100 0.9183 0.3486 0.6679 0.6679 0.4181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21722.13492977
-Hartree energ DENC = -36437.43117219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31700912
PAW double counting = 34889.70087068 -34220.11326712
entropy T*S EENTRO = -0.02026112
eigenvalues EBANDS = -2570.88750809
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41752474 eV
energy without entropy = -444.39726362 energy(sigma->0) = -444.41077104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.1787730E-03 (-0.2207861E-05)
number of electron 325.9999926 magnetization
augmentation part 9.1456492 magnetization
Broyden mixing:
rms(total) = 0.95944E-03 rms(broyden)= 0.95104E-03
rms(prec ) = 0.11339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4387
5.7588 2.8405 2.4537 1.9222 1.1819 1.1819 1.0737 1.0737 1.1588 0.9433
0.9433 0.3486 0.4181 0.9134 0.9134 0.6666 0.6666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21722.13492977
-Hartree energ DENC = -36437.48330534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31820840
PAW double counting = 34893.66499094 -34224.07755218
entropy T*S EENTRO = -0.02030435
eigenvalues EBANDS = -2570.83654496
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41770352 eV
energy without entropy = -444.39739916 energy(sigma->0) = -444.41093540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2802357E-03 (-0.7268054E-05)
number of electron 325.9999926 magnetization
augmentation part 9.1457585 magnetization
Broyden mixing:
rms(total) = 0.19989E-02 rms(broyden)= 0.19970E-02
rms(prec ) = 0.21699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4463
6.2065 2.9254 2.2878 2.2878 1.0600 1.0600 1.1723 1.1723 1.0904 1.0904
0.9556 0.9556 0.3486 0.4181 0.8345 0.8345 0.6669 0.6669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21722.13492977
-Hartree energ DENC = -36437.55808715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31783610
PAW double counting = 34892.89050204 -34223.30233970
entropy T*S EENTRO = -0.02021387
eigenvalues EBANDS = -2570.76248516
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41798375 eV
energy without entropy = -444.39776988 energy(sigma->0) = -444.41124580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.5187160E-04 (-0.9978411E-06)
number of electron 325.9999926 magnetization
augmentation part 9.1453983 magnetization
Broyden mixing:
rms(total) = 0.72036E-03 rms(broyden)= 0.71402E-03
rms(prec ) = 0.78419E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4593
6.5022 3.0159 2.4558 2.2952 1.1194 1.1194 1.1118 1.1118 1.3046 1.1890
0.9377 0.9377 0.3486 0.4181 0.8458 0.8458 0.8330 0.6673 0.6673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21722.13492977
-Hartree energ DENC = -36437.55804969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31722046
PAW double counting = 34892.39976995 -34222.81180355
entropy T*S EENTRO = -0.02031183
eigenvalues EBANDS = -2570.76166494
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41803563 eV
energy without entropy = -444.39772379 energy(sigma->0) = -444.41126501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.5501923E-04 (-0.1505532E-05)
number of electron 325.9999926 magnetization
augmentation part 9.1451389 magnetization
Broyden mixing:
rms(total) = 0.49096E-03 rms(broyden)= 0.48373E-03
rms(prec ) = 0.52289E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4899
6.8521 3.1326 2.4663 2.4663 1.0881 1.0881 1.2243 1.2243 1.3407 1.3407
0.3486 0.4181 0.9933 0.9933 0.8936 0.8936 0.8506 0.8506 0.6663 0.6663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21722.13492977
-Hartree energ DENC = -36437.58330391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31798245
PAW double counting = 34892.99127255 -34223.40381642
entropy T*S EENTRO = -0.02036888
eigenvalues EBANDS = -2570.73666042
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41809064 eV
energy without entropy = -444.39772176 energy(sigma->0) = -444.41130102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.3435712E-04 (-0.2371297E-06)
number of electron 325.9999926 magnetization
augmentation part 9.1450355 magnetization
Broyden mixing:
rms(total) = 0.53472E-03 rms(broyden)= 0.53321E-03
rms(prec ) = 0.58373E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5202
7.1876 3.4578 2.5829 2.5829 1.7039 1.0721 1.0721 1.1083 1.1083 0.3486
1.2212 1.2212 0.4181 0.9246 0.9246 0.9973 0.9973 0.6667 0.6667 0.8310
0.8310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21722.13492977
-Hartree energ DENC = -36437.58645998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31756533
PAW double counting = 34892.33484882 -34222.74736035
entropy T*S EENTRO = -0.02038962
eigenvalues EBANDS = -2570.73313318
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41812500 eV
energy without entropy = -444.39773538 energy(sigma->0) = -444.41132846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.2230059E-04 (-0.1942518E-06)
number of electron 325.9999926 magnetization
augmentation part 9.1452609 magnetization
Broyden mixing:
rms(total) = 0.12839E-03 rms(broyden)= 0.12334E-03
rms(prec ) = 0.13880E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5221
7.2220 3.6433 2.5151 2.5151 1.8862 1.0774 1.0774 1.3007 1.3007 1.1650
1.1650 0.3486 0.4181 0.9582 0.9582 0.9885 0.9885 0.8708 0.8708 0.6666
0.6666 0.8837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21722.13492977
-Hartree energ DENC = -36437.59319349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31724720
PAW double counting = 34891.65091208 -34222.06323464
entropy T*S EENTRO = -0.02035301
eigenvalues EBANDS = -2570.72632944
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41814730 eV
energy without entropy = -444.39779430 energy(sigma->0) = -444.41136297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6781000E-05 (-0.7167756E-07)
number of electron 325.9999926 magnetization
augmentation part 9.1452609 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21722.13492977
-Hartree energ DENC = -36437.59984479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31750739
PAW double counting = 34891.82106918 -34222.23339437
entropy T*S EENTRO = -0.02035090
eigenvalues EBANDS = -2570.71994458
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41815408 eV
energy without entropy = -444.39780319 energy(sigma->0) = -444.41137045
--------------------------------------------------------------------------------------------------------
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 -89.5841 2 -89.6328 3 -89.5847 4 -89.5974 5 -89.7238
6 -89.7436 7 -89.4589 8 -89.9279 9 -89.4643 10 -89.9205
11 -90.5808 12 -89.5576 13 -89.5986 14 -89.5597 15 -89.6386
16 -89.7228 17 -89.7302 18 -89.5725 19 -89.9192 20 -89.5776
21 -89.9286 22 -89.5820 23 -89.6397 24 -89.5830 25 -89.5977
26 -89.8713 27 -89.6972 28 -89.4412 29 -89.9295 30 -89.4454
31 -89.9194 32 -89.5605 33 -89.5982 34 -89.5613 35 -89.6429
36 -89.6827 37 -89.8576 38 -89.5992 39 -89.9192 40 -89.6004
41 -89.9278 42 -90.5460 43 -76.6129 44 -76.5938 45 -76.7223
46 -76.7274 47 -76.5275 48 -76.3622 49 -76.7277 50 -76.7241
51 -76.3254 52 -76.5385 53 -76.7207 54 -76.7252 55 -76.5546
56 -76.5921 57 -76.7266 58 -76.7212 59 -39.8092 60 -40.0278
61 -40.0602 62 -39.7577 63 -40.3482 64 -40.0584 65 -40.0319
66 -40.1952 67 -39.7215 68 -40.0315 69 -40.0588 70 -39.7245
71 -40.0606 72 -40.0280 73 -38.6639 74 -68.4912 75 -80.8732
76 -80.5434 77 -80.5793 78 -80.9834 79 -79.9871 80 -79.7489
E-fermi : -0.5416 XC(G=0): -5.5627 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.5890 2.00000
4 -24.5775 2.00000
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32 -10.2329 2.00000
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34 -10.0887 2.00000
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103 -4.5888 2.00000
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120 -3.9805 2.00000
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130 -3.3805 2.00000
131 -3.3133 2.00000
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134 -3.2140 2.00000
135 -3.2021 2.00000
136 -2.9436 2.00000
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160 -1.1967 2.00004
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162 -0.7408 2.04941
163 -0.4671 0.41595
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167 0.8865 -0.00000
168 0.9476 -0.00000
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174 1.2415 -0.00000
175 1.2903 -0.00000
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178 1.6206 -0.00000
179 1.7703 -0.00000
180 1.8102 -0.00000
181 1.9412 -0.00000
182 1.9439 -0.00000
183 2.3128 -0.00000
184 2.3187 -0.00000
185 2.3956 -0.00000
186 2.4709 -0.00000
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188 2.5123 -0.00000
189 2.6401 -0.00000
190 2.6889 -0.00000
191 2.6980 -0.00000
192 2.7325 -0.00000
193 2.7643 -0.00000
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196 3.0579 -0.00000
197 3.0664 -0.00000
198 3.1363 -0.00000
199 3.2228 -0.00000
200 3.4096 -0.00000
201 3.4163 -0.00000
202 3.4226 -0.00000
203 3.4502 -0.00000
204 3.4571 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2517 2.00000
2 -25.1726 2.00000
3 -24.5884 2.00000
4 -24.5771 2.00000
5 -24.1688 2.00000
6 -21.3059 2.00000
7 -21.3044 2.00000
8 -21.2730 2.00000
9 -21.2715 2.00000
10 -21.1961 2.00000
11 -21.1776 2.00000
12 -20.9295 2.00000
13 -20.7512 2.00000
14 -20.7063 2.00000
15 -20.6315 2.00000
16 -20.6118 2.00000
17 -20.6104 2.00000
18 -20.5835 2.00000
19 -20.5714 2.00000
20 -20.5697 2.00000
21 -20.3952 2.00000
22 -20.3589 2.00000
23 -16.5320 2.00000
24 -11.5865 2.00000
25 -11.5718 2.00000
26 -10.9999 2.00000
27 -10.9461 2.00000
28 -10.7913 2.00000
29 -10.6882 2.00000
30 -10.5864 2.00000
31 -10.5678 2.00000
32 -10.5453 2.00000
33 -10.4109 2.00000
34 -10.3458 2.00000
35 -10.2683 2.00000
36 -10.1304 2.00000
37 -10.0675 2.00000
38 -10.0341 2.00000
39 -9.9971 2.00000
40 -9.6056 2.00000
41 -9.5816 2.00000
42 -9.4331 2.00000
43 -9.3774 2.00000
44 -9.3071 2.00000
45 -9.2470 2.00000
46 -9.1419 2.00000
47 -9.1384 2.00000
48 -9.1216 2.00000
49 -9.0701 2.00000
50 -8.5881 2.00000
51 -8.4630 2.00000
52 -8.4101 2.00000
53 -8.2047 2.00000
54 -8.2003 2.00000
55 -8.1232 2.00000
56 -8.0536 2.00000
57 -7.9758 2.00000
58 -7.8265 2.00000
59 -7.6198 2.00000
60 -7.3761 2.00000
61 -7.3282 2.00000
62 -7.2766 2.00000
63 -7.2684 2.00000
64 -7.1810 2.00000
65 -7.1510 2.00000
66 -7.1244 2.00000
67 -6.9905 2.00000
68 -6.9058 2.00000
69 -6.8741 2.00000
70 -6.6240 2.00000
71 -6.5752 2.00000
72 -6.5152 2.00000
73 -6.4269 2.00000
74 -6.4019 2.00000
75 -6.3006 2.00000
76 -6.1516 2.00000
77 -5.9714 2.00000
78 -5.8390 2.00000
79 -5.8111 2.00000
80 -5.7784 2.00000
81 -5.7447 2.00000
82 -5.7315 2.00000
83 -5.6502 2.00000
84 -5.6360 2.00000
85 -5.6019 2.00000
86 -5.5073 2.00000
87 -5.4351 2.00000
88 -5.4101 2.00000
89 -5.2473 2.00000
90 -5.2136 2.00000
91 -5.2039 2.00000
92 -5.1855 2.00000
93 -5.1234 2.00000
94 -5.1107 2.00000
95 -5.1043 2.00000
96 -4.9698 2.00000
97 -4.9439 2.00000
98 -4.9155 2.00000
99 -4.8959 2.00000
100 -4.8381 2.00000
101 -4.7810 2.00000
102 -4.7604 2.00000
103 -4.7352 2.00000
104 -4.6996 2.00000
105 -4.6661 2.00000
106 -4.6420 2.00000
107 -4.5662 2.00000
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110 -4.3816 2.00000
111 -4.3594 2.00000
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113 -4.3206 2.00000
114 -4.2966 2.00000
115 -4.2544 2.00000
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118 -4.1285 2.00000
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120 -4.0485 2.00000
121 -3.9900 2.00000
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125 -3.7348 2.00000
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128 -3.6541 2.00000
129 -3.5838 2.00000
130 -3.5760 2.00000
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133 -3.2376 2.00000
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144 -2.6294 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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2 -25.1714 2.00000
3 -24.5886 2.00000
4 -24.5774 2.00000
5 -24.1693 2.00000
6 -21.4464 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength 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 27729.28264-33118.04758 27110.83440 49.34262 -49.30220 -153.50488
Hartree 32141.04905-26852.14624 31148.70670 45.56779 -50.95650 -97.88811
E(xc) -1327.81549 -1329.48652 -1327.29537 0.04115 0.04224 -0.21827
Local -64112.63876 55691.32479-62492.84087 -105.01418 101.27636 226.58734
n-local 898.25561 907.27761 907.72440 -1.51287 0.11598 0.04628
augment -27.47981 -17.24765 -25.00764 0.45725 0.13380 5.42801
Kinetic 4551.65840 4555.60092 4513.18627 10.43874 -1.55387 18.28528
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1317035 -18.1680261 -20.1354555 -0.6794918 -0.2441807 -1.2643396
in kB -2.3855977 -13.8396246 -15.3383281 -0.5176078 -0.1860064 -0.9631198
external PRESSURE = -10.5211834 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
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.838E+00 -.470E+01 0.122E-04 -.823E-04 -.194E-05
-.412E+02 0.108E+03 0.306E+02 0.464E+02 -.108E+03 -.352E+02 -.527E+01 0.808E+00 0.465E+01 -.134E-04 0.726E-04 0.494E-04
0.987E+01 -.141E+03 -.768E+01 -.104E+02 0.147E+03 0.809E+01 0.499E+00 -.670E+01 -.391E+00 0.823E-06 -.135E-03 0.243E-04
0.855E+01 -.488E+03 -.719E+01 -.842E+01 0.485E+03 0.708E+01 -.194E+00 0.288E+01 0.270E-01 0.475E-05 -.374E-03 0.410E-04
-.206E+03 -.746E+03 -.514E+02 0.247E+03 0.759E+03 0.450E+02 -.408E+02 -.133E+02 0.636E+01 -.433E-05 -.462E-03 -.162E-03
-.532E+02 -.772E+03 0.321E+03 0.637E+02 0.790E+03 -.364E+03 -.105E+02 -.185E+02 0.425E+02 0.182E-03 -.382E-03 0.195E-03
0.506E+02 -.779E+03 -.324E+03 -.603E+02 0.797E+03 0.367E+03 0.968E+01 -.185E+02 -.430E+02 0.285E-04 -.213E-03 -.361E-03
0.203E+03 -.745E+03 0.568E+02 -.244E+03 0.758E+03 -.517E+02 0.409E+02 -.129E+02 -.508E+01 -.642E-04 -.567E-03 0.312E-03
0.193E+03 -.699E+03 -.191E+03 -.205E+03 0.705E+03 0.202E+03 0.120E+02 -.573E+01 -.113E+02 -.231E-03 0.257E-03 0.837E-03
-.206E+03 -.678E+03 0.209E+03 0.218E+03 0.681E+03 -.221E+03 -.122E+02 -.279E+01 0.114E+02 0.130E-03 0.238E-03 -.257E-04
-----------------------------------------------------------------------------------------------
-.758E+02 0.199E+01 0.130E+01 -.227E-12 -.250E-11 0.227E-12 0.757E+02 -.201E+01 -.132E+01 -.104E-02 -.876E-02 0.907E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49736 7.76676 0.68761 0.001407 0.006819 -0.002977
6.49885 9.75205 4.82044 -0.002173 0.005871 -0.000432
0.74888 7.76758 2.09370 0.001732 0.005417 0.007362
0.75085 9.69927 3.44708 -0.003136 0.003655 0.001259
6.53996 13.69388 4.71405 0.001605 -0.054814 -0.025810
0.79037 13.60497 3.34681 0.002245 -0.014470 0.005169
6.51039 11.60335 0.70138 0.009208 -0.003920 0.002195
6.46998 5.79617 4.78991 0.001267 0.004564 -0.004925
0.75964 11.60594 2.09335 -0.009224 -0.012876 -0.003030
0.72293 5.77964 3.40514 0.000735 0.003579 0.008132
2.64700 16.63894 5.65175 0.015863 0.108273 -0.252255
6.49668 7.78333 6.11506 0.001233 0.002083 -0.001978
6.50653 9.70172 10.17633 0.002568 0.009847 0.003815
0.75045 7.78583 7.51110 0.003774 0.005240 0.003395
0.75839 9.75940 8.80076 -0.002040 -0.000096 -0.001619
6.51273 13.59831 10.28093 0.002001 -0.007873 0.003674
0.75695 13.69628 8.91120 -0.006519 -0.091626 0.066539
6.51177 11.74894 6.10395 -0.003144 -0.004809 -0.022558
6.46961 5.77729 10.21662 0.000673 0.002690 -0.008068
0.75613 11.75496 7.51259 -0.000083 -0.002454 0.015202
0.72248 5.79639 8.83196 0.000963 0.005926 0.003880
2.66443 7.76558 0.68820 -0.000891 0.001446 -0.003514
2.66884 9.75027 4.81786 0.003914 -0.012784 -0.010105
4.58067 7.76431 2.09161 0.002400 0.006060 0.008026
4.58554 9.69557 3.44363 -0.000321 0.009686 -0.000699
2.72442 13.64969 4.69195 -0.011583 -0.113761 -0.072332
4.63981 13.59739 3.32878 -0.005649 -0.004193 0.016123
2.67179 11.59664 0.71123 -0.000709 -0.011825 0.006598
2.63963 5.79445 4.78954 0.001667 0.005473 -0.005264
4.59650 11.59915 2.08384 0.010153 -0.005756 -0.009987
4.55486 5.77716 3.40332 0.001648 0.005635 0.005805
2.66692 7.78213 6.11442 -0.002016 -0.001131 -0.002190
2.67050 9.70074 10.17905 -0.000807 0.002020 0.003632
4.58172 7.78590 7.51357 0.001055 -0.004326 -0.000497
4.58813 9.75615 8.80653 0.003356 -0.005913 0.001939
2.66103 13.58799 10.29773 0.012600 -0.003922 -0.022077
4.57326 13.64605 8.93817 0.017778 -0.108778 0.056267
2.67454 11.73759 6.11186 -0.000233 -0.019273 -0.018124
2.63706 5.77598 10.21758 0.000890 0.004051 -0.006430
4.59409 11.74056 7.50577 0.001703 -0.003738 0.026586
4.55336 5.79631 8.83326 0.001909 0.004474 0.002988
4.62419 16.65882 8.02963 0.201356 0.080726 0.145353
2.78163 15.01812 5.61280 -0.006281 0.156318 0.081658
0.85394 14.93158 2.30876 -0.011703 0.002442 -0.008492
2.55570 4.49920 5.86901 0.004535 0.001206 0.004508
0.63833 4.47145 2.34109 0.004659 -0.000952 -0.005300
2.76611 14.90696 0.49979 0.005509 0.007455 0.007202
0.85775 15.10415 8.04564 0.263254 -0.187921 -0.025030
2.55373 4.46851 0.44509 0.004268 -0.002168 0.004464
0.63981 4.50454 7.74822 0.003711 -0.000606 -0.003276
6.45884 15.08592 5.60863 0.038985 0.080887 0.026406
4.70190 14.91440 2.28361 -0.003142 0.005298 -0.007024
6.38665 4.50241 5.87103 0.003976 -0.002412 0.003878
4.47100 4.46821 2.34025 0.003654 -0.002174 -0.005513
6.60376 14.92355 0.48086 0.023621 0.007790 -0.011220
4.53636 15.03644 8.05188 -0.020383 0.093159 -0.062095
6.38703 4.47038 0.44472 0.003694 -0.002070 0.004643
4.47086 4.50504 7.74905 0.004995 -0.002335 -0.004701
0.08916 15.01904 1.65497 0.002856 0.010397 0.003296
7.14764 4.41989 6.52319 0.000206 -0.001964 -0.002036
1.39703 4.38409 1.68874 -0.000549 -0.000910 0.001340
2.00308 15.02258 1.14967 -0.008287 0.008902 0.010738
0.11934 15.73318 8.02724 -0.306904 0.268126 -0.011768
7.14514 4.38574 1.09829 -0.000180 -0.001621 -0.001591
1.40114 4.42037 7.09689 0.000654 -0.001387 0.000833
7.20227 15.72496 5.61356 -0.049133 -0.023052 -0.006864
3.92648 15.01460 1.64295 0.005714 0.007827 0.007528
3.31613 4.41640 6.52159 0.000140 0.000067 -0.001643
5.22926 4.38223 1.68723 -0.000355 -0.001009 0.001326
5.83865 15.02490 1.13484 -0.016903 0.004084 0.004963
3.31257 4.38226 1.09747 0.000135 -0.000990 -0.001266
5.23230 4.42211 7.09753 -0.000163 -0.001864 0.001450
3.50926 18.35736 6.93755 -0.012457 0.005700 0.018210
3.58869 17.32020 6.87610 -0.059857 -0.016368 -0.087937
6.18855 17.02551 7.81966 -0.142964 -0.063253 -0.016284
2.99417 17.23052 4.20155 -0.003860 -0.104052 0.216438
4.30884 17.25110 9.48087 -0.005434 -0.055290 -0.029965
1.07568 16.98366 5.81400 -0.017161 -0.040119 0.001704
3.24575 20.09689 7.21932 0.040437 -0.003652 -0.041380
4.43632 20.14869 6.11185 -0.006462 0.061313 0.013737
-----------------------------------------------------------------------------------
total drift: -0.050430 -0.035020 -0.015906
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4181540830 eV
energy without entropy= -444.3978031854 energy(sigma->0) = -444.41137045
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.724 0.926 0.057 1.707
2 0.723 0.924 0.061 1.708
3 0.724 0.926 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.705 0.926 0.164 1.794
6 0.709 0.928 0.151 1.788
7 0.725 0.939 0.059 1.723
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.723
10 0.706 0.917 0.148 1.772
11 0.627 0.951 0.480 2.058
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.923 0.060 1.707
16 0.709 0.929 0.151 1.789
17 0.705 0.926 0.164 1.794
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.772
20 0.725 0.919 0.055 1.700
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.060 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.931 0.062 1.716
26 0.704 0.921 0.167 1.791
27 0.709 0.930 0.152 1.791
28 0.725 0.941 0.060 1.726
29 0.706 0.915 0.148 1.770
30 0.725 0.940 0.059 1.725
31 0.706 0.917 0.148 1.772
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.709 0.931 0.152 1.792
37 0.704 0.921 0.167 1.792
38 0.724 0.922 0.056 1.702
39 0.706 0.917 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.627 0.954 0.483 2.065
43 1.236 2.977 0.005 4.218
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.245 2.946 0.010 4.201
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.941 0.010 4.195
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.190
56 1.235 2.979 0.005 4.219
57 1.247 2.931 0.009 4.188
58 1.247 2.932 0.009 4.188
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 0.143
63 0.150 0.006 0.000 0.156
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.137 0.006 0.000 0.143
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 0.145 0.004 0.000 0.149
74 0.959 2.265 0.008 3.232
75 1.472 3.752 0.005 5.229
76 1.474 3.747 0.006 5.227
77 1.474 3.750 0.006 5.229
78 1.472 3.754 0.005 5.231
79 1.503 3.555 0.004 5.063
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.82 110.40 5.00 177.23
total amount of memory used by VASP MPI-rank0 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. 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): 760.950
User time (sec): 758.738
System time (sec): 2.212
Elapsed time (sec): 761.188
Maximum memory used (kb): 1596384.
Average memory used (kb): N/A
Minor page faults: 169484
Major page faults: 0
Voluntary context switches: 8836