./iterations/neb0_image06_iter5_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
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 2025.06.30 20:52:38
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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
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
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!!)
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 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.348 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.322 0.595 0.616- 39 1.63 99 1.64 51 1.64 94 1.67
11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.085 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.840 0.539- 51 1.61 57 1.61 55 1.63 59 1.63
15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.425 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.657 0.652- 92 1.63 97 1.63 82 1.65 62 1.68
25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.838 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.544 0.216 0.651- 95 1.60 78 1.62 96 1.64 76 1.67
31 0.598 0.497 0.709- 92 1.61 100 1.61 95 1.62
32 0.068 0.017 0.103- 102 1.00 11 1.61
33 0.078 0.031 0.439- 12 1.62 1 1.63
34 0.298 0.243 0.268- 2 1.63 6 1.63
35 0.304 0.187 0.553- 3 1.64 7 1.65
36 0.151 0.271 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.356 0.439 0.595- 10 1.63 7 1.63
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.67
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.195 0.406 0.514- 5 1.60 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.073 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.658- 17 1.65 29 1.68
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.376 0.688 0.562- 14 1.61 10 1.64
52 0.162 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.780 0.412- 12 1.62 8 1.62
54 0.418 0.994 0.268- 2 1.63 13 1.63
55 0.374 0.944 0.592- 3 1.62 14 1.63
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.61 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.183 0.866 0.520- 12 1.63 14 1.63
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.928 0.541 0.678- 29 1.67 24 1.68
63 0.554 0.990 0.105- 106 1.00 25 1.61
64 0.572 0.082 0.442- 26 1.62 15 1.63
65 0.814 0.197 0.257- 16 1.62 20 1.62
66 0.783 0.200 0.556- 21 1.64 17 1.64
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.919 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.57 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.436 0.515- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.67
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.395 0.150 0.663- 30 1.62 3 1.65
79 0.551 0.491 0.106- 108 1.00 18 1.61
80 0.584 0.581 0.438- 19 1.62 22 1.62
81 0.823 0.698 0.252- 23 1.62 27 1.63
82 0.831 0.718 0.586- 28 1.65 24 1.65
83 0.651 0.738 0.108- 109 0.97 25 1.66
84 0.645 0.833 0.411- 26 1.62 22 1.62
85 0.886 0.947 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.593- 17 1.66 28 1.71
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.68
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.672 0.574 0.657- 31 1.61 24 1.63
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.403 0.610 0.678- 10 1.67
95 0.568 0.336 0.696- 30 1.60 31 1.62
96 0.543 0.272 0.585- 110 0.98 30 1.64
97 0.830 0.780 0.699- 112 0.97 24 1.63
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.164 0.647 0.625- 114 0.98 10 1.64
100 0.704 0.473 0.760- 115 0.96 31 1.61
101 0.455 0.626 0.776- 116 1.11
102 0.100 0.114 0.108- 32 1.00
103 0.196 0.300 0.073- 36 0.97
104 0.092 0.614 0.110- 48 1.00
105 0.206 0.790 0.071- 52 0.97
106 0.589 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.589 0.586 0.109- 79 1.00
109 0.691 0.764 0.071- 83 0.97
110 0.614 0.230 0.561- 96 0.98
111 0.082 0.016 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.148 0.269 0.674- 98 0.98
114 0.116 0.614 0.658- 99 0.98
115 0.790 0.515 0.769- 100 0.96
116 0.521 0.586 0.811- 101 1.11
117 0.358 0.693 0.723-
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained 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 : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.124541830 0.129961410 0.386084840
0.370210980 0.123859960 0.307220580
0.303768090 0.088779860 0.609107510
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342430190 0.348274150 0.536792040
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.321825280 0.594788630 0.615584900
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342313770 0.840096030 0.538916700
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.813308950 0.121395350 0.616581520
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834912930 0.353221590 0.536045980
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.816924170 0.656997710 0.651702840
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837763700 0.855807070 0.544892530
0.964913530 0.387535430 0.650743400
0.544259720 0.215652970 0.651095970
0.597549170 0.497037110 0.708865210
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.303798420 0.187498200 0.552546270
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.356102470 0.439066290 0.595088120
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.194656030 0.406410930 0.513970420
0.263719420 0.072158670 0.356370560
0.151431390 0.072676040 0.637246530
0.010392970 0.146599630 0.336202620
0.896533120 0.230364970 0.657988780
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.376272710 0.688013750 0.561704820
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374074730 0.943804280 0.591737720
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183419710 0.865807640 0.519637880
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.927744440 0.541312230 0.677994630
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.782868480 0.200326750 0.555946750
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.918559860 0.428799350 0.586121660
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.702534680 0.436227250 0.514595360
0.755190000 0.099409530 0.359906590
0.667974020 0.097113910 0.651105260
0.504645980 0.187864810 0.338000330
0.394511180 0.149696150 0.662695050
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.830651200 0.718362830 0.586080440
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.886041900 0.978123430 0.593498870
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689998910 0.907465770 0.519311630
0.772605710 0.623934630 0.359856240
0.671915820 0.574059280 0.656747620
0.516571310 0.683355240 0.334295690
0.402986340 0.609879610 0.677857850
0.568074290 0.336177190 0.696321270
0.542719790 0.271552340 0.584893910
0.829704460 0.779977250 0.698811560
0.120802660 0.365751240 0.672847890
0.164049630 0.647481630 0.624800290
0.703968790 0.472630150 0.760440470
0.455451090 0.626479830 0.776412720
0.099541930 0.113974870 0.107530950
0.196114970 0.299730350 0.072810360
0.092330130 0.614014030 0.109825910
0.206428920 0.790040500 0.071129010
0.588746660 0.085845650 0.108308260
0.685490120 0.265978660 0.071851230
0.589016970 0.585547950 0.108580270
0.690978830 0.763712720 0.071174540
0.614323110 0.229504990 0.561098880
0.081661340 0.015709900 0.618886670
0.768534820 0.858250550 0.694953890
0.147549260 0.268848340 0.674141270
0.115573410 0.614206100 0.658474940
0.789988060 0.515158070 0.769181130
0.521015740 0.586019000 0.811488590
0.358272340 0.693088120 0.723431260
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
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000
Length of vectors
0.051311944 0.051311944 0.042684551
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 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.051312 0.000000 0.000000 1.000000
0.000000 0.051312 0.000000 1.000000
0.051312 0.051312 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 339
number of dos NEDOS = 301 number of ions NIONS = 117
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 276480
max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355
dimension x,y,z NGX = 48 NGY = 48 NGZ = 120
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240
support grid NGXF= 96 NGYF= 96 NGZF= 240
ions per type = 31 70 16
NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 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. 15.89 15.89 38.20*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = 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
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= -0.217E-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
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 560.0000 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 = 0.74E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.01 128.30
Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530
Thomas-Fermi vector in A = 2.167957
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 59
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 : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05131194 0.00000000 0.00000000 0.250
0.00000000 0.05131194 0.00000000 0.250
0.05131194 0.05131194 0.00000000 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 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.12454183 0.12996141 0.38608484
0.37021098 0.12385996 0.30722058
0.30376809 0.08877986 0.60910751
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34243019 0.34827415 0.53679204
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32182528 0.59478863 0.61558490
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34231377 0.84009603 0.53891670
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81330895 0.12139535 0.61658152
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83491293 0.35322159 0.53604598
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81692417 0.65699771 0.65170284
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83776370 0.85580707 0.54489253
0.96491353 0.38753543 0.65074340
0.54425972 0.21565297 0.65109597
0.59754917 0.49703711 0.70886521
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30379842 0.18749820 0.55254627
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35610247 0.43906629 0.59508812
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19465603 0.40641093 0.51397042
0.26371942 0.07215867 0.35637056
0.15143139 0.07267604 0.63724653
0.01039297 0.14659963 0.33620262
0.89653312 0.23036497 0.65798878
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37627271 0.68801375 0.56170482
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37407473 0.94380428 0.59173772
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18341971 0.86580764 0.51963788
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92774444 0.54131223 0.67799463
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78286848 0.20032675 0.55594675
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91855986 0.42879935 0.58612166
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70253468 0.43622725 0.51459536
0.75519000 0.09940953 0.35990659
0.66797402 0.09711391 0.65110526
0.50464598 0.18786481 0.33800033
0.39451118 0.14969615 0.66269505
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.83065120 0.71836283 0.58608044
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88604190 0.97812343 0.59349887
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68999891 0.90746577 0.51931163
0.77260571 0.62393463 0.35985624
0.67191582 0.57405928 0.65674762
0.51657131 0.68335524 0.33429569
0.40298634 0.60987961 0.67785785
0.56807429 0.33617719 0.69632127
0.54271979 0.27155234 0.58489391
0.82970446 0.77997725 0.69881156
0.12080266 0.36575124 0.67284789
0.16404963 0.64748163 0.62480029
0.70396879 0.47263015 0.76044047
0.45545109 0.62647983 0.77641272
0.09954193 0.11397487 0.10753095
0.19611497 0.29973035 0.07281036
0.09233013 0.61401403 0.10982591
0.20642892 0.79004050 0.07112901
0.58874666 0.08584565 0.10830826
0.68549012 0.26597866 0.07185123
0.58901697 0.58554795 0.10858027
0.69097883 0.76371272 0.07117454
0.61432311 0.22950499 0.56109888
0.08166134 0.01570990 0.61888667
0.76853482 0.85825055 0.69495389
0.14754926 0.26884834 0.67414127
0.11557341 0.61420610 0.65847494
0.78998806 0.51515807 0.76918113
0.52101574 0.58601900 0.81148859
0.35827234 0.69308812 0.72343126
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.96001347 0.86509937 14.26997583
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33674935 3.39369477 12.57579214
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.13596851 5.79581074 14.42172605
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33561492 8.18616455 12.62556799
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.92514267 1.18291514 14.44507454
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13565876 3.44190420 12.55831368
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.96037053 6.40199593 15.26788559
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16343758 8.33925795 12.76556783
9.40242621 3.77626924 15.24540814
5.30344087 2.10139155 15.25366803
5.82271033 4.84328865 16.60706730
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.96030902 1.82704246 12.94487720
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.46997642 4.27840243 13.94153405
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.89679065 3.96019815 12.04113453
2.56976642 0.70313717 8.34893544
1.47559592 0.70817859 14.92920779
0.10127243 1.42851371 7.87644740
8.73610561 2.24474998 15.41515058
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.66652169 6.70422614 13.15944078
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64510387 9.19673092 13.86304195
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78730035 8.43670670 12.17390997
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
9.04023870 5.27471959 15.88384123
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.62852099 1.95204796 13.02454256
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.95074121 4.17835808 13.73147069
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.84572273 4.25073792 12.05577542
7.35881302 0.96867827 8.43177642
6.50895260 0.94630902 15.25388568
4.91743192 1.83061483 7.91856357
3.84424318 1.45868719 15.52540757
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.09413110 6.99995729 13.73050500
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.63387581 9.53114770 13.90430161
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72357018 8.84263685 12.16626669
7.52851727 6.07981869 8.43059684
6.54736276 5.59381732 15.38607308
5.03363615 6.65883213 7.83177245
3.92682785 5.94286208 15.88063680
5.53549767 3.27581812 16.31319189
5.28843530 2.64609290 13.70270736
8.08490576 7.60034792 16.37153361
1.17713978 3.56399712 15.76326506
1.59855209 6.30926820 14.63762126
6.85969716 4.60545942 17.81535599
4.43806117 6.10461994 18.18954875
0.96996842 1.11060761 2.51920069
1.91100702 2.92066844 1.70577781
0.89969433 5.98314919 2.57296628
2.01150945 7.69840744 1.66638768
5.73693585 0.83650748 2.53741126
6.67963509 2.59178118 1.68330762
5.73956984 5.70576660 2.54378382
6.73311883 7.44186113 1.66745435
5.98616097 2.23637006 13.14524501
0.79573423 0.15308229 14.49907886
7.48884922 8.36306800 16.28115735
1.43776721 2.61974426 15.79356595
1.12618429 5.98502078 15.42654018
7.69789645 5.01986508 18.02012938
5.07694410 5.71035666 19.01129501
3.49112033 6.75367243 16.94831606
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
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 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 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 426132. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12066. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4226361E+04 (-0.2384850E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.20715471
-Hartree energ DENC = -76159.73673065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.74363335
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02547044
eigenvalues EBANDS = -1918.93812935
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.36131490 eV
energy without entropy = 4226.33584446 energy(sigma->0) = 4226.35282475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4650046E+04 (-0.4551969E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.20715471
-Hartree energ DENC = -76159.73673065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.74363335
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01778726
eigenvalues EBANDS = -6568.97643605
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.68467497 eV
energy without entropy = -423.70246224 energy(sigma->0) = -423.69060406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5146386E+03 (-0.5122489E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.20715471
-Hartree energ DENC = -76159.73673065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.74363335
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01273867
eigenvalues EBANDS = -7083.60994557
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -938.32323308 eV
energy without entropy = -938.33597175 energy(sigma->0) = -938.32747930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1240121E+02 (-0.1235629E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.20715471
-Hartree energ DENC = -76159.73673065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.74363335
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01261149
eigenvalues EBANDS = -7096.01103092
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -950.72444562 eV
energy without entropy = -950.73705710 energy(sigma->0) = -950.72864944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3979339E+00 (-0.3974454E+00)
number of electron 560.0000266 magnetization
augmentation part 51.8408878 magnetization
Broyden mixing:
rms(total) = 0.81230E+01 rms(broyden)= 0.81174E+01
rms(prec ) = 0.84368E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.20715471
-Hartree energ DENC = -76159.73673065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.74363335
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01258799
eigenvalues EBANDS = -7096.40894128
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -951.12237948 eV
energy without entropy = -951.13496747 energy(sigma->0) = -951.12657547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1082235E+03 (-0.4726237E+02)
number of electron 560.0000230 magnetization
augmentation part 42.0972706 magnetization
Broyden mixing:
rms(total) = 0.37667E+01 rms(broyden)= 0.37643E+01
rms(prec ) = 0.38000E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1259
1.1259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.20715471
-Hartree energ DENC = -77469.76293435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.55606027
PAW double counting = 45836.94909621 -45440.25991851
entropy T*S EENTRO = 0.01159596
eigenvalues EBANDS = -5738.31709812
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.89887283 eV
energy without entropy = -842.91046879 energy(sigma->0) = -842.90273815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.5337071E+00 (-0.1470179E+01)
number of electron 560.0000227 magnetization
augmentation part 41.5056067 magnetization
Broyden mixing:
rms(total) = 0.14673E+01 rms(broyden)= 0.14670E+01
rms(prec ) = 0.14958E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2684
1.2428 1.2939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.20715471
-Hartree energ DENC = -77672.24032886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1808.94412186
PAW double counting = 65202.02344786 -64804.86348437
entropy T*S EENTRO = 0.01160005
eigenvalues EBANDS = -5546.16484802
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.36516577 eV
energy without entropy = -842.37676582 energy(sigma->0) = -842.36903245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.3499627E+00 (-0.1075277E+00)
number of electron 560.0000228 magnetization
augmentation part 41.6544989 magnetization
Broyden mixing:
rms(total) = 0.61193E+00 rms(broyden)= 0.61190E+00
rms(prec ) = 0.62996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4820
1.0624 1.0624 2.3211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.20715471
-Hartree energ DENC = -77774.18704617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.11914850
PAW double counting = 75279.79576426 -74882.76353049
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5447.91546073
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.01520310 eV
energy without entropy = -842.02679893 energy(sigma->0) = -842.01906838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.4177714E-01 (-0.4761067E-01)
number of electron 560.0000227 magnetization
augmentation part 41.6373872 magnetization
Broyden mixing:
rms(total) = 0.12485E+00 rms(broyden)= 0.12474E+00
rms(prec ) = 0.13862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3834
2.5290 1.1196 1.1196 0.7655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.20715471
-Hartree energ DENC = -77884.42037204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1817.98520555
PAW double counting = 82254.16507195 -81857.53717170
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5342.10208133
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.97342597 eV
energy without entropy = -841.98502187 energy(sigma->0) = -841.97729127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) : 0.1547747E-01 (-0.9630234E-02)
number of electron 560.0000228 magnetization
augmentation part 41.5838390 magnetization
Broyden mixing:
rms(total) = 0.69542E-01 rms(broyden)= 0.69506E-01
rms(prec ) = 0.78988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3859
2.5533 1.6216 1.0095 1.0095 0.7355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.20715471
-Hartree energ DENC = -77916.77463471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.18652880
PAW double counting = 82965.36582943 -82568.80502456
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5310.86656898
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.95794849 eV
energy without entropy = -841.96954432 energy(sigma->0) = -841.96181377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.2621265E-02 (-0.1614676E-02)
number of electron 560.0000228 magnetization
augmentation part 41.5809254 magnetization
Broyden mixing:
rms(total) = 0.32816E-01 rms(broyden)= 0.32806E-01
rms(prec ) = 0.43243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4160
2.5722 2.0699 1.0418 1.0418 0.9743 0.7960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.20715471
-Hartree energ DENC = -77936.58256942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.46404713
PAW double counting = 82531.64080390 -82134.98363667
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5291.42989370
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.95532723 eV
energy without entropy = -841.96692306 energy(sigma->0) = -841.95919251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.2759815E-02 (-0.6030504E-03)
number of electron 560.0000228 magnetization
augmentation part 41.5830098 magnetization
Broyden mixing:
rms(total) = 0.14132E-01 rms(broyden)= 0.14121E-01
rms(prec ) = 0.24743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4521
2.7521 2.5202 1.1314 1.1314 0.8202 0.9047 0.9047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.20715471
-Hartree energ DENC = -77952.47544557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.59236169
PAW double counting = 82269.65560799 -81872.93667973
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.72433332
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.95256741 eV
energy without entropy = -841.96416325 energy(sigma->0) = -841.95643269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3425882E-03 (-0.4079734E-03)
number of electron 560.0000228 magnetization
augmentation part 41.5856057 magnetization
Broyden mixing:
rms(total) = 0.11823E-01 rms(broyden)= 0.11815E-01
rms(prec ) = 0.18027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4431
2.8684 2.5602 1.1289 1.1289 1.1334 1.1334 0.7956 0.7956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.20715471
-Hartree energ DENC = -77967.57703877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.67754840
PAW double counting = 82109.32866858 -81712.56575171
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5260.75225804
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.95291000 eV
energy without entropy = -841.96450584 energy(sigma->0) = -841.95677528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.2573020E-02 (-0.1889156E-03)
number of electron 560.0000228 magnetization
augmentation part 41.5843253 magnetization
Broyden mixing:
rms(total) = 0.92619E-02 rms(broyden)= 0.92573E-02
rms(prec ) = 0.13418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4239
3.0346 2.5442 1.6073 1.0720 1.0720 1.0396 0.8226 0.8226 0.8002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.20715471
-Hartree energ DENC = -77976.64426074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.72168457
PAW double counting = 82134.47768212 -81737.71612504
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5251.73038546
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.95548302 eV
energy without entropy = -841.96707886 energy(sigma->0) = -841.95934830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3738749E-02 (-0.6997239E-04)
number of electron 560.0000228 magnetization
augmentation part 41.5841969 magnetization
Broyden mixing:
rms(total) = 0.40157E-02 rms(broyden)= 0.40120E-02
rms(prec ) = 0.71213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6466
4.6362 2.6710 2.4784 1.0464 1.0464 1.0725 1.0725 0.8144 0.8141 0.8141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.20715471
-Hartree energ DENC = -77985.60412353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.75196547
PAW double counting = 82192.53266606 -81795.77049213
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5242.80515918
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.95922177 eV
energy without entropy = -841.97081761 energy(sigma->0) = -841.96308705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.3739591E-02 (-0.8305540E-04)
number of electron 560.0000228 magnetization
augmentation part 41.5834724 magnetization
Broyden mixing:
rms(total) = 0.36866E-02 rms(broyden)= 0.36838E-02
rms(prec ) = 0.45810E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7065
5.4107 2.6188 2.4888 1.4239 1.0740 1.0740 1.0281 1.0281 0.8229 0.8229
0.9798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.20715471
-Hartree energ DENC = -77993.78705179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.77487146
PAW double counting = 82235.86882703 -81839.11065876
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5234.64487084
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.96296136 eV
energy without entropy = -841.97455720 energy(sigma->0) = -841.96682664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1741715E-02 (-0.4308992E-04)
number of electron 560.0000228 magnetization
augmentation part 41.5827739 magnetization
Broyden mixing:
rms(total) = 0.26760E-02 rms(broyden)= 0.26727E-02
rms(prec ) = 0.31640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6632
5.5700 2.6785 2.4671 1.7968 1.0643 1.0643 1.0152 1.0152 0.8481 0.8481
0.7957 0.7957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.20715471
-Hartree energ DENC = -77995.74427615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.77551576
PAW double counting = 82221.05814634 -81824.30102582
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5232.68898475
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.96470308 eV
energy without entropy = -841.97629891 energy(sigma->0) = -841.96856836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) :-0.6446328E-03 (-0.4132030E-05)
number of electron 560.0000228 magnetization
augmentation part 41.5828881 magnetization
Broyden mixing:
rms(total) = 0.17352E-02 rms(broyden)= 0.17348E-02
rms(prec ) = 0.20801E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7693
6.4596 2.9145 2.4490 2.4490 1.0153 1.0153 1.0428 1.0428 1.0503 1.0503
0.8775 0.8173 0.8173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.20715471
-Hartree energ DENC = -77996.28826424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.77138480
PAW double counting = 82219.68484539 -81822.92798450
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5232.14125070
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.96534771 eV
energy without entropy = -841.97694355 energy(sigma->0) = -841.96921299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2769
total energy-change (2. order) :-0.5868113E-03 (-0.6264553E-05)
number of electron 560.0000228 magnetization
augmentation part 41.5833522 magnetization
Broyden mixing:
rms(total) = 0.77351E-03 rms(broyden)= 0.77177E-03
rms(prec ) = 0.95223E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7829
7.0660 3.2317 2.5724 2.4042 1.0196 1.0196 1.0409 1.0409 1.0448 1.0448
0.9092 0.9092 0.8285 0.8285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.20715471
-Hartree energ DENC = -77996.89656077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.76654373
PAW double counting = 82218.35444492 -81821.59716424
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5231.52911970
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.96593452 eV
energy without entropy = -841.97753036 energy(sigma->0) = -841.96979980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.1359372E-03 (-0.1733401E-05)
number of electron 560.0000228 magnetization
augmentation part 41.5832344 magnetization
Broyden mixing:
rms(total) = 0.64722E-03 rms(broyden)= 0.64696E-03
rms(prec ) = 0.76266E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7971
7.4983 3.4542 2.6143 2.3609 1.3504 1.0653 1.0653 1.1154 1.1154 1.1362
0.9621 0.8495 0.8495 0.7600 0.7600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.20715471
-Hartree energ DENC = -77997.04234461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.76710071
PAW double counting = 82219.71174481 -81822.95464504
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5231.38384786
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.96607046 eV
energy without entropy = -841.97766630 energy(sigma->0) = -841.96993574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.8723194E-04 (-0.7797511E-06)
number of electron 560.0000228 magnetization
augmentation part 41.5832691 magnetization
Broyden mixing:
rms(total) = 0.32314E-03 rms(broyden)= 0.32286E-03
rms(prec ) = 0.40742E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8047
7.6141 3.7297 2.5960 2.3715 2.0084 0.9632 0.9632 1.0817 1.0817 1.0870
1.0870 0.9068 0.8200 0.8200 0.8727 0.8727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.20715471
-Hartree energ DENC = -77997.07608336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.76723695
PAW double counting = 82219.86097720 -81823.10343745
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5231.35077258
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.96615769 eV
energy without entropy = -841.97775353 energy(sigma->0) = -841.97002297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3972762E-04 (-0.2519290E-06)
number of electron 560.0000228 magnetization
augmentation part 41.5832410 magnetization
Broyden mixing:
rms(total) = 0.21781E-03 rms(broyden)= 0.21773E-03
rms(prec ) = 0.26825E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8500
7.9112 4.1491 2.7664 2.5058 2.1093 1.0600 1.0600 1.1231 1.1231 1.1530
1.1530 1.1436 0.9178 0.8411 0.8411 0.7962 0.7962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.20715471
-Hartree energ DENC = -77997.10338601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.76808990
PAW double counting = 82219.58708108 -81822.82949738
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5231.32440655
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.96619742 eV
energy without entropy = -841.97779326 energy(sigma->0) = -841.97006270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1935613E-04 (-0.2695914E-06)
number of electron 560.0000228 magnetization
augmentation part 41.5832145 magnetization
Broyden mixing:
rms(total) = 0.13572E-03 rms(broyden)= 0.13557E-03
rms(prec ) = 0.15481E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8740
7.9357 4.7747 2.9532 2.5669 2.2130 1.6000 1.0171 1.0171 1.1268 1.1268
1.1292 1.1292 0.9000 0.9000 0.8573 0.8573 0.8140 0.8140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.20715471
-Hartree energ DENC = -77997.11692675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.76873374
PAW double counting = 82219.09702213 -81822.33932762
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5231.31163981
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.96621677 eV
energy without entropy = -841.97781261 energy(sigma->0) = -841.97008205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3113513E-05 (-0.1360456E-06)
number of electron 560.0000228 magnetization
augmentation part 41.5832145 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46033.20715471
-Hartree energ DENC = -77997.11775861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.76868915
PAW double counting = 82219.10280225 -81822.34496157
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5231.31091264
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.96621989 eV
energy without entropy = -841.97781573 energy(sigma->0) = -841.97008517
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -90.2596 2 -90.2783 3 -90.1735 4 -89.9822 5 -90.0298
6 -90.2255 7 -90.3254 8 -90.1574 9 -90.2262 10 -89.7753
11 -89.9573 12 -90.3552 13 -90.2136 14 -90.1485 15 -90.4043
16 -90.2584 17 -91.0886 18 -89.9949 19 -90.3311 20 -90.1962
21 -90.3774 22 -90.1993 23 -90.1578 24 -90.6746 25 -89.9755
26 -90.4999 27 -90.1917 28 -91.1759 29 -90.7274 30 -90.5097
31 -90.9093 32 -75.4819 33 -76.2419 34 -76.1431 35 -75.9763
36 -76.4951 37 -76.0698 38 -76.1380 39 -75.7795 40 -76.0772
41 -76.1992 42 -76.0859 43 -75.7082 44 -76.1595 45 -76.2623
46 -76.1628 47 -76.6297 48 -75.5097 49 -75.9614 50 -76.0978
51 -75.9609 52 -76.4701 53 -76.1689 54 -76.1514 55 -76.1414
56 -76.0662 57 -76.2235 58 -76.0669 59 -76.2601 60 -76.0963
61 -76.0549 62 -76.4499 63 -75.5091 64 -76.4362 65 -76.1257
66 -76.8383 67 -76.5436 68 -76.3700 69 -76.1095 70 -76.5143
71 -76.0881 72 -76.3002 73 -76.0710 74 -76.4762 75 -76.2337
76 -76.6605 77 -76.2556 78 -76.2764 79 -75.5350 80 -76.0578
81 -76.0862 82 -76.5369 83 -76.5317 84 -76.1823 85 -76.1499
86 -76.8723 87 -76.0664 88 -76.4740 89 -76.0544 90 -76.3998
91 -76.1494 92 -76.4532 93 -76.1610 94 -75.7293 95 -76.6517
96 -76.3608 97 -76.2649 98 -76.2520 99 -75.7763 100 -76.0437
101 -74.1340 102 -38.9697 103 -40.7115 104 -39.0077 105 -40.6755
106 -38.9797 107 -40.7524 108 -39.0106 109 -40.7402 110 -40.3537
111 -40.2715 112 -40.4990 113 -40.1123 114 -39.9011 115 -40.5187
116 -37.4383 117 -38.1974
E-fermi : -0.5464 XC(G=0): -6.1563 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -21.7700 2.00000
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215 -3.9797 2.00000
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257 -3.0844 2.00000
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260 -3.0363 2.00000
261 -3.0246 2.00000
262 -2.9967 2.00000
263 -2.9804 2.00000
264 -2.9708 2.00000
265 -2.9495 2.00000
266 -2.8655 2.00000
267 -2.8321 2.00000
268 -2.8216 2.00000
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270 -2.7518 2.00000
271 -2.7012 2.00000
272 -2.6586 2.00000
273 -2.6155 2.00000
274 -2.5950 2.00000
275 -2.5270 2.00000
276 -2.4857 2.00000
277 -2.4548 2.00000
278 -2.4317 2.00000
279 -1.4059 2.00000
280 -0.7147 1.99979
281 2.1174 -0.00000
282 2.9278 -0.00000
283 3.0991 -0.00000
284 3.2816 -0.00000
285 3.7061 -0.00000
286 4.3918 -0.00000
287 4.4014 -0.00000
288 4.4208 -0.00000
289 4.4857 -0.00000
290 4.6315 -0.00000
291 4.6670 -0.00000
292 4.8871 0.00000
293 5.0063 0.00000
294 5.1216 0.00000
295 5.2129 0.00000
296 5.2375 0.00000
297 5.3171 0.00000
298 5.3442 0.00000
299 5.4218 0.00000
300 5.4518 0.00000
301 5.4770 0.00000
302 5.5531 0.00000
303 5.7121 0.00000
304 5.7767 0.00000
305 5.7832 0.00000
306 5.8508 0.00000
307 5.9068 0.00000
308 5.9805 0.00000
309 6.0516 0.00000
310 6.1046 0.00000
311 6.1658 0.00000
312 6.2001 0.00000
313 6.2310 0.00000
314 6.2785 0.00000
315 6.3114 0.00000
316 6.3442 0.00000
317 6.3499 0.00000
318 6.3756 0.00000
319 6.4245 0.00000
320 6.4444 0.00000
321 6.4672 0.00000
322 6.5456 0.00000
323 6.5617 0.00000
324 6.5979 0.00000
325 6.6338 0.00000
326 6.6590 0.00000
327 6.6888 0.00000
328 6.7066 0.00000
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331 6.7945 0.00000
332 6.8296 0.00000
333 6.8610 0.00000
334 6.8745 0.00000
335 6.9329 0.00000
336 6.9504 0.00000
337 6.9556 0.00000
338 7.0036 0.00000
339 7.0398 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.8441 2.00000
3 -21.7533 2.00000
4 -21.6656 2.00000
5 -21.6514 2.00000
6 -21.5486 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
19.204 26.799 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002
26.799 37.401 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.987 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.986 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.986
-0.003 -0.005 7.987 -0.000 0.000 14.905 -0.001 0.000
-0.001 -0.002 -0.000 7.986 -0.000 -0.001 14.904 -0.001
-0.002 -0.003 0.000 -0.000 7.986 0.000 -0.001 14.905
total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.201 0.013 0.074 -0.082 -0.007 -0.033
-7.078 3.881 -0.119 -0.007 -0.042 0.047 0.004 0.019
0.201 -0.119 5.980 0.059 -0.118 -1.968 -0.016 0.046
0.013 -0.007 0.059 6.440 0.021 -0.016 -2.147 -0.009
0.074 -0.042 -0.118 0.021 5.975 0.046 -0.009 -1.965
-0.082 0.047 -1.968 -0.016 0.046 0.668 0.005 -0.017
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-0.033 0.019 0.046 -0.009 -1.965 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57544.61541 57658.99453-69170.59124 25.28132 308.30051 -133.42098
Hartree 67592.28761 67339.50525-56934.63509 34.14500 354.78708 -84.57128
E(xc) -2608.81978 -2607.17511 -2608.71538 0.66353 -0.15799 -0.23422
Local ************************118200.98661 -39.46760 -678.43164 186.26848
n-local -799.94269 -789.62416 -774.66654 -9.40912 -3.28446 -0.55243
augment 335.91240 330.39209 328.89649 0.36057 1.03215 2.19360
Kinetic 10539.57390 10453.28100 10429.77884 3.11580 16.27507 31.68303
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.5330562 -29.0106992 -45.3491185 14.6895063 -1.4792805 1.3662003
in kB -15.5090036 -20.8947135 -32.6623233 10.5799941 -1.0654394 0.9839943
external PRESSURE = -23.0220135 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.728E+02 0.536E+02 -.933E+03 0.593E+02 -.793E+02 0.950E+03 0.137E+02 0.254E+02 -.157E+02 0.135E-03 -.162E-03 0.354E-03
0.102E+03 -.113E+03 -.785E+03 -.117E+03 0.122E+03 0.772E+03 0.189E+02 -.111E+02 0.146E+02 -.323E-03 0.100E-03 0.333E-03
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 0.352E-05 0.637E-05 -.262E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.140E-03 -.147E-03 0.179E-03
-.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 0.228E-04 0.590E-04 0.278E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.721E+01 -.133E-03 -.573E-05 0.171E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.477E+00 0.214E-04 0.258E-04 0.520E-05
-.409E+02 -.153E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.704E-04 -.151E-03 0.217E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.327E+00 0.207E-05 0.389E-04 0.529E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.696E-04 -.411E-05 0.194E-03
-.298E+02 0.388E+02 -.268E+02 0.353E+02 -.419E+02 0.222E+02 -.547E+01 0.317E+01 0.463E+01 0.965E-04 -.802E-04 0.159E-04
0.454E+02 0.541E+02 -.953E+02 -.512E+02 -.588E+02 0.919E+02 0.578E+01 0.463E+01 0.339E+01 -.152E-04 0.136E-04 0.816E-04
0.481E+02 -.751E+02 -.146E+03 -.531E+02 0.817E+02 0.145E+03 0.500E+01 -.660E+01 0.518E+00 0.754E-04 -.108E-03 0.761E-04
-.257E+02 0.747E+02 -.161E+03 0.281E+02 -.825E+02 0.162E+03 -.234E+01 0.778E+01 -.370E+00 -.121E-05 -.109E-03 0.149E-03
0.265E+02 -.345E+01 -.198E+03 -.307E+02 0.859E+00 0.204E+03 0.415E+01 0.260E+01 -.659E+01 -.103E-03 -.314E-04 0.278E-03
-.857E+02 -.343E+02 -.165E+03 0.937E+02 0.384E+02 0.167E+03 -.773E+01 -.358E+01 -.205E+01 -.293E-04 -.433E-04 0.654E-05
-.244E+02 0.116E+02 -.159E+03 0.247E+02 -.116E+02 0.160E+03 -.283E+01 0.180E+01 -.352E+01 -.500E-04 -.681E-05 -.395E-04
0.369E+02 -.536E+02 -.155E+03 -.351E+02 0.513E+02 0.154E+03 0.637E+00 -.112E+01 -.127E+01 0.361E-05 0.478E-05 0.114E-03
-----------------------------------------------------------------------------------------------
-.781E+02 -.828E+02 0.532E+02 0.711E-12 0.107E-12 0.284E-11 0.781E+02 0.828E+02 -.532E+02 0.510E-03 -.278E-02 0.262E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.003116 0.069740 0.118008
3.60745 1.20693 7.19747 -0.077521 -0.059109 -0.030288
2.96001 0.86510 14.26998 -0.027386 0.013001 0.042072
0.94443 3.87244 3.50819 -0.009318 -0.031544 0.015432
0.87618 3.72096 10.83849 -0.125723 0.430750 -0.553404
3.39064 3.61268 5.35788 -0.007012 0.016021 -0.041048
3.33675 3.39369 12.57579 -0.019683 -0.041252 -0.041693
1.22142 6.14950 8.95038 -0.093960 -0.195237 0.238163
3.66488 6.08197 7.18600 -0.025538 0.004039 0.080997
3.13597 5.79581 14.42173 0.214316 0.153838 0.550803
1.07195 8.73013 3.43572 0.007694 -0.006475 0.008145
0.82611 8.53496 10.86184 0.315125 -0.118759 -0.032096
3.47007 8.49364 5.35472 -0.007007 -0.039088 -0.046569
3.33561 8.18616 12.62557 -0.038255 0.088746 -0.010385
6.05402 1.68671 9.06180 0.023904 -0.054554 -0.169421
8.43817 0.96283 7.22206 0.075503 -0.022101 -0.064956
7.92514 1.18292 14.44507 -0.002735 0.062407 0.073935
5.77992 3.59475 3.48153 0.049481 -0.009077 0.026691
5.81259 4.13731 10.80144 -0.252281 0.827137 -0.190307
8.21829 3.38571 5.37797 0.023439 0.043454 -0.043541
8.13566 3.44190 12.55831 -0.035156 -0.017644 0.010962
6.12592 6.61369 9.02469 -0.058607 -0.062980 0.141649
8.50051 5.89070 7.14882 0.058255 0.028477 0.058242
7.96037 6.40200 15.26789 0.220635 0.032169 0.025035
5.85112 8.47203 3.45956 0.036787 -0.001152 0.036637
5.71534 9.01134 10.85393 0.318542 -0.662092 0.620757
8.31669 8.28469 5.30648 -0.000906 0.012176 -0.070746
8.16344 8.33926 12.76557 0.013860 0.048793 -0.023135
9.40243 3.77627 15.24541 -0.007621 -0.016708 -0.067723
5.30344 2.10139 15.25367 -0.115178 -0.421203 -0.306996
5.82271 4.84329 16.60707 -2.367872 1.776537 1.772293
0.66226 0.16681 2.42295 -0.011194 -0.012375 0.002933
0.75887 0.29854 10.27441 -0.127721 0.023347 -0.100853
2.90234 2.36454 6.28998 0.002394 0.018908 0.015657
2.96031 1.82704 12.94488 0.012480 -0.002708 -0.033452
1.46938 2.63659 2.52250 0.007220 0.034521 -0.005562
1.48663 2.71351 9.72389 -0.026275 -0.154452 -0.099069
4.03951 4.78911 6.27773 0.021918 -0.083168 -0.025791
3.46998 4.27840 13.94153 0.042219 0.265471 0.229433
4.49760 3.02877 4.31449 0.034423 -0.020966 -0.008831
4.33448 3.67200 11.26242 -0.465235 -0.682659 1.285533
2.13493 4.26225 4.55615 -0.045622 0.021112 0.001376
1.89679 3.96020 12.04113 0.005413 0.020399 -0.006809
2.56977 0.70314 8.34894 0.035052 -0.002201 -0.037623
1.47560 0.70818 14.92921 0.000570 0.017590 0.011348
0.10127 1.42851 7.87645 -0.041640 0.025459 -0.047249
8.73611 2.24475 15.41515 -0.042059 0.054229 0.019187
0.45962 5.08884 2.57202 -0.007446 -0.007130 0.010378
0.65559 5.15467 10.10537 -0.248406 0.145427 -0.425656
2.96912 7.25033 6.28584 -0.015361 0.057262 -0.026227
3.66652 6.70423 13.15944 0.004638 -0.172564 0.089257
1.58035 7.44972 2.50044 0.002849 -0.007557 0.002185
1.36834 7.60243 9.65692 -0.034357 0.107281 0.018051
4.07443 9.68731 6.28742 0.021322 -0.038229 0.003029
3.64510 9.19673 13.86304 0.016939 -0.016479 -0.024583
4.60886 7.90561 4.34981 0.022065 0.003122 0.008595
4.25067 8.49844 11.33230 0.351004 0.176902 -0.351635
2.24022 9.12930 4.50392 -0.030472 0.024703 0.007534
1.78730 8.43671 12.17391 0.004123 0.000912 0.002859
2.66471 5.64461 8.39878 0.060090 0.020947 -0.082047
0.24468 6.27738 7.66230 -0.018225 0.059577 -0.085809
9.04024 5.27472 15.88384 -0.027489 -0.054985 0.148544
5.40179 9.64412 2.45033 0.007543 -0.014075 -0.003692
5.57307 0.80063 10.34514 0.092498 -0.040357 0.221113
7.93010 1.91788 6.01076 -0.027650 0.033661 0.020499
7.62852 1.95205 13.02454 0.024466 0.008941 -0.026986
6.30340 2.32626 2.53849 -0.014344 0.018700 -0.004034
6.38445 3.18246 9.61212 0.077453 -0.062504 0.166884
8.53081 4.35370 6.64493 -0.009095 -0.097353 -0.053428
8.95074 4.17836 13.73147 -0.015575 0.009372 -0.068940
9.46665 3.22759 4.35691 0.062196 -0.028207 -0.019722
9.18737 3.20005 11.41404 1.144121 -0.316427 -1.807666
6.94432 3.96806 4.55966 -0.053332 0.015000 -0.005219
6.84572 4.25074 12.05578 -0.008809 0.017187 -0.016515
7.35881 0.96868 8.43178 -0.080332 0.024687 0.059303
6.50895 0.94631 15.25389 0.046929 -0.031149 -0.004255
4.91743 1.83061 7.91856 0.059566 0.012541 0.062667
3.84424 1.45869 15.52541 -0.212478 -0.162947 -0.040553
5.36508 4.78358 2.47861 -0.005607 0.001902 -0.025025
5.69316 5.66081 10.26478 -0.176304 0.054783 -0.341452
8.01512 6.79763 5.89224 -0.030834 0.046313 -0.014324
8.09413 6.99996 13.73051 0.007464 0.036100 -0.125793
6.34351 7.18914 2.52059 0.008774 0.012185 -0.001683
6.28342 8.11344 9.62901 -0.001513 0.106400 -0.077089
8.63301 9.22321 6.59846 0.009005 -0.035854 0.000130
8.63388 9.53115 13.90430 0.003970 -0.026222 -0.016138
9.56397 8.15141 4.28599 0.069316 -0.025503 -0.005097
9.09184 8.09275 11.38789 -0.795050 0.278932 1.752513
7.04670 8.88143 4.49138 -0.068769 0.044576 -0.021615
6.72357 8.84264 12.16627 -0.005790 -0.003641 -0.012991
7.52852 6.07982 8.43060 -0.013445 -0.011264 -0.025907
6.54736 5.59382 15.38607 -0.245160 0.419067 -0.913965
5.03364 6.65883 7.83177 -0.007705 0.019018 -0.064910
3.92683 5.94286 15.88064 -0.821502 1.647513 1.611093
5.53550 3.27582 16.31319 -0.595732 0.334756 -0.072150
5.28844 2.64609 13.70271 0.025460 0.053031 -0.164529
8.08491 7.60035 16.37153 0.004049 0.061598 0.037229
1.17714 3.56400 15.76327 0.084750 -0.026824 0.008406
1.59855 6.30927 14.63762 -0.080030 0.015110 -0.080407
6.85970 4.60546 17.81536 0.206679 -0.390728 1.166036
4.43806 6.10462 18.18955 3.574145 -2.650642 1.315785
0.96997 1.11061 2.51920 0.002432 -0.016094 -0.009428
1.91101 2.92067 1.70578 0.007551 -0.015410 0.001428
0.89969 5.98315 2.57297 0.009277 0.007213 -0.005431
2.01151 7.69841 1.66639 0.000480 -0.013146 0.014325
5.73694 0.83651 2.53741 0.003720 -0.013518 -0.024771
6.67964 2.59178 1.68331 0.001197 -0.011333 0.006516
5.73957 5.70577 2.54378 0.013585 0.016531 -0.006285
6.73312 7.44186 1.66745 0.005305 -0.017593 0.010591
5.98616 2.23637 13.14525 0.021341 -0.009791 -0.018735
0.79573 0.15308 14.49908 0.000791 -0.006153 -0.003295
7.48885 8.36307 16.28116 -0.003266 -0.005583 0.041892
1.43777 2.61974 15.79357 0.021371 0.001770 0.008123
1.12618 5.98502 15.42654 -0.016679 0.011143 0.039625
7.69790 5.01987 18.02013 0.285673 0.585978 -0.092295
5.07694 5.71036 19.01130 -2.606861 1.867504 -2.720942
3.49112 6.75367 16.94832 2.428870 -3.399205 -2.271108
-----------------------------------------------------------------------------------
total drift: 0.062057 0.003772 0.025937
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -841.9662198878 eV
energy without entropy= -841.9778157255 energy(sigma->0) = -841.97008517
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.502 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.607 0.930 0.474 2.011
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.629 0.970 0.482 2.081
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.121
13 0.619 0.975 0.508 2.102
14 0.626 0.995 0.525 2.146
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.945 0.470 2.034
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.518 2.116
28 0.600 0.895 0.435 1.930
29 0.623 0.956 0.473 2.053
30 0.630 0.990 0.508 2.127
31 0.612 0.878 0.417 1.906
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.980 0.006 4.221
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 2.996 0.006 4.238
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.958 0.006 4.200
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.238 2.989 0.006 4.233
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.004 0.005 4.241
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.953 0.006 4.200
63 1.239 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.990 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.242 2.999 0.007 4.247
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.241
76 1.241 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.243 2.973 0.008 4.224
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.972 0.004 4.205
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.239 2.993 0.007 4.238
93 1.231 3.007 0.005 4.242
94 1.252 2.836 0.005 4.093
95 1.233 3.004 0.005 4.243
96 1.246 2.984 0.011 4.240
97 1.243 2.957 0.011 4.211
98 1.246 2.957 0.011 4.215
99 1.244 2.961 0.011 4.216
100 1.237 2.991 0.010 4.238
101 1.264 2.747 0.005 4.015
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.154 0.006 0.000 0.161
116 0.123 0.003 0.000 0.126
117 0.077 0.001 0.000 0.078
--------------------------------------------------
tot 108.06 238.99 16.06 363.11
total amount of memory used by VASP MPI-rank0 426132. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12066. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1053.555
User time (sec): 858.513
System time (sec): 195.042
Elapsed time (sec): 1053.791
Maximum memory used (kb): 940940.
Average memory used (kb): N/A
Minor page faults: 308455
Major page faults: 0
Voluntary context switches: 22433