./iterations/neb0_image06_iter56_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 2025.07.01 14:58:13
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 0.303 0.089 0.609- 55 1.62 45 1.64 78 1.64 35 1.64
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 1.59 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 0.343 0.347 0.536- 39 1.63 43 1.64 35 1.65 41 1.66
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 0.592 0.615- 39 1.61 99 1.63 51 1.63 94 1.66
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 88 1.63 59 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.841 0.539- 57 1.61 51 1.62 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 0.810 0.124 0.618- 66 1.65 47 1.65 76 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 74 1.63 68 1.63
20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.354 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 0.812 0.659 0.654- 92 1.62 97 1.64 82 1.68 62 1.69
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 0.837 0.856 0.545- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.963 0.388 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.538 0.228 0.652- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.578 0.514 0.716- 95 1.66 92 1.68 100 1.68 101 1.72 94 2.06
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 0.302 0.187 0.552- 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 0.354 0.438 0.594- 10 1.61 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 1.66
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.195 0.407 0.514- 5 1.59 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.150 0.072 0.638- 111 0.98 3 1.64
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.231 0.659- 17 1.65 29 1.67
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 0.378 0.689 0.563- 14 1.62 10 1.63
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 0.375 0.945 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 0.184 0.864 0.520- 14 1.63 12 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 0.920 0.539 0.679- 29 1.66 24 1.69
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 0.782 0.201 0.556- 21 1.64 17 1.65
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 0.920 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 0.437 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.665 0.111 0.653- 17 1.65 30 1.68
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.392 0.151 0.663- 30 1.63 3 1.64
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 0.829 0.718 0.587- 28 1.66 24 1.68
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 0.880 0.979 0.595- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.70
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.689 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.662 0.590 0.662- 24 1.62 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.412 0.600 0.675- 117 1.02 10 1.66 31 2.06
95 0.546 0.354 0.696- 30 1.61 31 1.66
96 0.541 0.275 0.584- 110 0.99 30 1.66
97 0.835 0.784 0.700- 112 0.97 24 1.64
98 0.120 0.368 0.673- 113 0.98 29 1.63
99 0.168 0.650 0.628- 114 0.98 10 1.63
100 0.698 0.484 0.766- 115 0.97 31 1.68
101 0.470 0.589 0.765- 116 0.99 31 1.72
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 0.612 0.228 0.562- 96 0.99
111 0.081 0.015 0.619- 45 0.98
112 0.770 0.859 0.696- 97 0.97
113 0.148 0.272 0.674- 98 0.98
114 0.117 0.613 0.661- 99 0.98
115 0.784 0.532 0.764- 100 0.97
116 0.513 0.604 0.803- 101 0.99
117 0.382 0.643 0.712- 94 1.02
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
0.302556230 0.088942860 0.609246260
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342756600 0.346508600 0.536022160
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.321845300 0.592433110 0.614758680
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.343145640 0.841112620 0.538938850
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.809845620 0.124428790 0.617728920
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834795750 0.353607410 0.536010140
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.811714730 0.659151090 0.653848790
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.836618880 0.856066070 0.545458560
0.962839030 0.388123890 0.650928330
0.537900290 0.228008590 0.652038100
0.577707070 0.514073260 0.716355920
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.301779930 0.187009740 0.552283630
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.353895510 0.438252330 0.594229310
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195347910 0.407288430 0.513540820
0.263719420 0.072158670 0.356370560
0.150197690 0.072285440 0.637691310
0.010392970 0.146599630 0.336202620
0.897217830 0.230899210 0.658601840
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.377989640 0.689242300 0.562766860
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.375103500 0.944990940 0.591582410
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183690190 0.864038160 0.519706660
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.919878850 0.538557410 0.679310070
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.781930720 0.201372800 0.556277710
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.920017370 0.428854460 0.585751490
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703032310 0.437173930 0.514282500
0.755190000 0.099409530 0.359906590
0.664538910 0.111152580 0.653361310
0.504645980 0.187864810 0.338000330
0.391584830 0.151000290 0.662705260
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.828653990 0.718343010 0.586893060
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.879853120 0.978573130 0.594957170
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689333450 0.906987470 0.519050110
0.772605710 0.623934630 0.359856240
0.661670200 0.589933600 0.662371310
0.516571310 0.683355240 0.334295690
0.411699030 0.599516170 0.674723900
0.545659470 0.354212010 0.695943420
0.540560480 0.275441800 0.583912190
0.835021880 0.784433030 0.699759240
0.119894890 0.368249130 0.672966550
0.168148180 0.650199540 0.628313260
0.698034050 0.483605460 0.766234460
0.469587380 0.588690940 0.765215440
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
0.611882880 0.228006430 0.561564370
0.081122050 0.015226800 0.618967550
0.769771570 0.859333550 0.695909140
0.147746710 0.271543000 0.674233290
0.116652620 0.613432440 0.660553560
0.784458760 0.532299050 0.763707470
0.512638400 0.604349360 0.802854400
0.381596830 0.643301110 0.712154500
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
0.30255623 0.08894286 0.60924626
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34275660 0.34650860 0.53602216
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32184530 0.59243311 0.61475868
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34314564 0.84111262 0.53893885
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.80984562 0.12442879 0.61772892
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83479575 0.35360741 0.53601014
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81171473 0.65915109 0.65384879
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83661888 0.85606607 0.54545856
0.96283903 0.38812389 0.65092833
0.53790029 0.22800859 0.65203810
0.57770707 0.51407326 0.71635592
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30177993 0.18700974 0.55228363
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35389551 0.43825233 0.59422931
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19534791 0.40728843 0.51354082
0.26371942 0.07215867 0.35637056
0.15019769 0.07228544 0.63769131
0.01039297 0.14659963 0.33620262
0.89721783 0.23089921 0.65860184
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37798964 0.68924230 0.56276686
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37510350 0.94499094 0.59158241
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18369019 0.86403816 0.51970666
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.91987885 0.53855741 0.67931007
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78193072 0.20137280 0.55627771
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.92001737 0.42885446 0.58575149
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70303231 0.43717393 0.51428250
0.75519000 0.09940953 0.35990659
0.66453891 0.11115258 0.65336131
0.50464598 0.18786481 0.33800033
0.39158483 0.15100029 0.66270526
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82865399 0.71834301 0.58689306
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.87985312 0.97857313 0.59495717
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68933345 0.90698747 0.51905011
0.77260571 0.62393463 0.35985624
0.66167020 0.58993360 0.66237131
0.51657131 0.68335524 0.33429569
0.41169903 0.59951617 0.67472390
0.54565947 0.35421201 0.69594342
0.54056048 0.27544180 0.58391219
0.83502188 0.78443303 0.69975924
0.11989489 0.36824913 0.67296655
0.16814818 0.65019954 0.62831326
0.69803405 0.48360546 0.76623446
0.46958738 0.58869094 0.76521544
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
0.61188288 0.22800643 0.56156437
0.08112205 0.01522680 0.61896755
0.76977157 0.85933355 0.69590914
0.14774671 0.27154300 0.67423329
0.11665262 0.61343244 0.66055356
0.78445876 0.53229905 0.76370747
0.51263840 0.60434936 0.80285440
0.38159683 0.64330111 0.71215450
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.94820472 0.86668769 14.27322642
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33992999 3.37649068 12.55775564
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.13616359 5.77285780 14.40236963
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.34372092 8.19607053 12.62608692
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.89139487 1.21247395 14.47195546
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13451692 3.44566376 12.55747404
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.90960808 6.42297915 15.31816022
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.15228208 8.34178173 12.77882860
9.38221162 3.78200338 15.24974062
5.24147255 2.22178866 15.27573995
5.62936256 5.00929435 16.78255726
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94064021 1.82228275 12.93872415
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.44847110 4.27047094 13.92141412
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90353255 3.96874879 12.03107000
2.56976642 0.70313717 8.34893544
1.46357435 0.70437246 14.93962795
0.10127243 1.42851371 7.87644740
8.74277765 2.24995579 15.42951315
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.68325201 6.71619753 13.18432191
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.65512854 9.20829412 13.85940340
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78993599 8.41946432 12.17552132
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.96359388 5.24787574 15.91465894
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.61938315 1.96224100 13.03229618
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96494366 4.17889509 13.72279847
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85057180 4.25996267 12.04844584
7.35881302 0.96867827 8.43177642
6.47547979 1.08310631 15.30673970
4.91743192 1.83061483 7.91856357
3.81572789 1.47139515 15.52564677
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.07466965 6.99976416 13.74954280
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.57357035 9.53552972 13.93846619
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.71708572 8.83797614 12.16013988
7.52851727 6.07981869 8.43059684
6.44752616 5.74850178 15.51782309
5.03363615 6.65883213 7.83177245
4.01172709 5.84187741 15.80721562
5.31708049 3.45155517 16.30433974
5.26739430 2.68399304 13.67970794
8.13672041 7.64376646 16.39373555
1.16829417 3.58833736 15.76604498
1.63848967 6.33575238 14.71992200
6.80186715 4.71240636 17.95109573
4.57580970 5.73639290 17.92722246
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
5.96238259 2.22176762 13.15615036
0.79047921 0.14837481 14.50097369
7.50090050 8.37362110 16.30353664
1.43969122 2.64600189 15.79572176
1.13670046 5.97748199 15.47523743
7.64401718 5.18689228 17.89189422
4.99531261 5.88897356 18.80901597
3.71840162 6.26853187 16.68412774
--------------------------------------------------------------------------------------------------------
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 426147. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12081. 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 1351
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) : 0.4239061E+04 (-0.2386133E+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 = 46012.25797720
-Hartree energ DENC = -76121.10493994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21266881
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01134916
eigenvalues EBANDS = -1925.35313741
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4239.06113590 eV
energy without entropy = 4239.07248506 energy(sigma->0) = 4239.06491896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4667391E+04 (-0.4570302E+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 = 46012.25797720
-Hartree energ DENC = -76121.10493994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21266881
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02316489
eigenvalues EBANDS = -6592.77889380
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.33010643 eV
energy without entropy = -428.35327132 energy(sigma->0) = -428.33782806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5140262E+03 (-0.5117907E+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 = 46012.25797720
-Hartree energ DENC = -76121.10493994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21266881
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02250664
eigenvalues EBANDS = -7106.80438689
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.35625778 eV
energy without entropy = -942.37876441 energy(sigma->0) = -942.36375999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1226101E+02 (-0.1221552E+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 = 46012.25797720
-Hartree energ DENC = -76121.10493994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21266881
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02276223
eigenvalues EBANDS = -7119.06565169
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.61726698 eV
energy without entropy = -954.64002922 energy(sigma->0) = -954.62485439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3965737E+00 (-0.3960306E+00)
number of electron 560.0000153 magnetization
augmentation part 51.8902615 magnetization
Broyden mixing:
rms(total) = 0.81108E+01 rms(broyden)= 0.81053E+01
rms(prec ) = 0.84228E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.25797720
-Hartree energ DENC = -76121.10493994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21266881
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02239699
eigenvalues EBANDS = -7119.46186016
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.01384070 eV
energy without entropy = -955.03623768 energy(sigma->0) = -955.02130636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079533E+03 (-0.4698198E+02)
number of electron 560.0000133 magnetization
augmentation part 42.2571409 magnetization
Broyden mixing:
rms(total) = 0.37512E+01 rms(broyden)= 0.37489E+01
rms(prec ) = 0.37842E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1340
1.1340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.25797720
-Hartree energ DENC = -77434.83478519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.96499433
PAW double counting = 45835.18598750 -45438.53062370
entropy T*S EENTRO = 0.01182013
eigenvalues EBANDS = -5757.83311769
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06057643 eV
energy without entropy = -847.07239656 energy(sigma->0) = -847.06451647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4674457E+00 (-0.1458099E+01)
number of electron 560.0000133 magnetization
augmentation part 41.5705390 magnetization
Broyden mixing:
rms(total) = 0.14569E+01 rms(broyden)= 0.14567E+01
rms(prec ) = 0.14853E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
1.2763 1.2763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.25797720
-Hartree energ DENC = -77649.87065736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.07385526
PAW double counting = 65379.30802751 -64982.33797239
entropy T*S EENTRO = 0.01160476
eigenvalues EBANDS = -5553.75313671
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59313073 eV
energy without entropy = -846.60473549 energy(sigma->0) = -846.59699899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3535867E+00 (-0.9626990E-01)
number of electron 560.0000133 magnetization
augmentation part 41.7849957 magnetization
Broyden mixing:
rms(total) = 0.59715E+00 rms(broyden)= 0.59714E+00
rms(prec ) = 0.61507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5576
1.0844 1.0844 2.5039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.25797720
-Hartree energ DENC = -77753.40375862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.98957099
PAW double counting = 75278.00314751 -74881.08473718
entropy T*S EENTRO = 0.01160599
eigenvalues EBANDS = -5453.73052092
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23954403 eV
energy without entropy = -846.25115002 energy(sigma->0) = -846.24341270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.6981328E-01 (-0.4240227E-01)
number of electron 560.0000133 magnetization
augmentation part 41.7099151 magnetization
Broyden mixing:
rms(total) = 0.86552E-01 rms(broyden)= 0.86508E-01
rms(prec ) = 0.99252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5007
2.5162 1.0370 1.0370 1.4126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.25797720
-Hartree energ DENC = -77887.58057894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.92660415
PAW double counting = 83160.60664262 -82764.25100031
entropy T*S EENTRO = 0.01160424
eigenvalues EBANDS = -5324.85815071
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16973075 eV
energy without entropy = -846.18133499 energy(sigma->0) = -846.17359883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.4023137E-02 (-0.6876996E-02)
number of electron 560.0000133 magnetization
augmentation part 41.6669973 magnetization
Broyden mixing:
rms(total) = 0.57447E-01 rms(broyden)= 0.57416E-01
rms(prec ) = 0.68131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3972
2.5572 1.6889 1.0252 1.0252 0.6894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.25797720
-Hartree energ DENC = -77915.05350569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48320306
PAW double counting = 82694.57163829 -82298.17478651
entropy T*S EENTRO = 0.01160268
eigenvalues EBANDS = -5297.97900764
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16570761 eV
energy without entropy = -846.17731029 energy(sigma->0) = -846.16957517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.5761915E-02 (-0.6836252E-03)
number of electron 560.0000133 magnetization
augmentation part 41.6804888 magnetization
Broyden mixing:
rms(total) = 0.31826E-01 rms(broyden)= 0.31822E-01
rms(prec ) = 0.43466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4840
2.4863 2.3052 1.0321 1.0321 1.0243 1.0243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.25797720
-Hartree energ DENC = -77929.76109736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61575982
PAW double counting = 82485.92950950 -82089.44349146
entropy T*S EENTRO = 0.01160423
eigenvalues EBANDS = -5283.48737862
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15994570 eV
energy without entropy = -846.17154993 energy(sigma->0) = -846.16381377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.5348335E-02 (-0.7549908E-03)
number of electron 560.0000133 magnetization
augmentation part 41.6808717 magnetization
Broyden mixing:
rms(total) = 0.12494E-01 rms(broyden)= 0.12480E-01
rms(prec ) = 0.23626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5079
2.9519 2.5129 1.1509 1.1509 0.9102 0.9392 0.9392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.25797720
-Hartree energ DENC = -77952.10786013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77250763
PAW double counting = 82160.24512870 -81763.68886886
entropy T*S EENTRO = 0.01160951
eigenvalues EBANDS = -5261.36226240
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15459736 eV
energy without entropy = -846.16620687 energy(sigma->0) = -846.15846720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.8158719E-04 (-0.4948833E-03)
number of electron 560.0000133 magnetization
augmentation part 41.6864659 magnetization
Broyden mixing:
rms(total) = 0.14727E-01 rms(broyden)= 0.14721E-01
rms(prec ) = 0.19812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5138
3.1637 2.5371 1.1676 1.1676 1.1526 1.1526 0.8845 0.8845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.25797720
-Hartree energ DENC = -77969.26391659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85858281
PAW double counting = 82076.37268782 -81679.76629354
entropy T*S EENTRO = 0.01161565
eigenvalues EBANDS = -5244.34234013
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15451578 eV
energy without entropy = -846.16613143 energy(sigma->0) = -846.15838766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3186696E-02 (-0.3382291E-03)
number of electron 560.0000133 magnetization
augmentation part 41.6843482 magnetization
Broyden mixing:
rms(total) = 0.10142E-01 rms(broyden)= 0.10132E-01
rms(prec ) = 0.13478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6468
3.6747 2.4503 2.4503 1.1404 1.1404 0.9610 0.9838 1.0100 1.0100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.25797720
-Hartree energ DENC = -77980.17324755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89779155
PAW double counting = 82127.73301965 -81731.12708776
entropy T*S EENTRO = 0.01161796
eigenvalues EBANDS = -5233.47494451
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15770247 eV
energy without entropy = -846.16932044 energy(sigma->0) = -846.16157513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.5254026E-02 (-0.1499415E-03)
number of electron 560.0000133 magnetization
augmentation part 41.6832281 magnetization
Broyden mixing:
rms(total) = 0.42428E-02 rms(broyden)= 0.42362E-02
rms(prec ) = 0.58323E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7602
5.1790 2.7906 2.4743 1.0812 1.0812 1.1125 1.1125 0.9150 0.9277 0.9277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.25797720
-Hartree energ DENC = -77992.25510157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93253275
PAW double counting = 82241.90968871 -81845.31094755
entropy T*S EENTRO = 0.01162633
eigenvalues EBANDS = -5221.42590336
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16295650 eV
energy without entropy = -846.17458283 energy(sigma->0) = -846.16683194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2197205E-02 (-0.5775181E-04)
number of electron 560.0000133 magnetization
augmentation part 41.6807996 magnetization
Broyden mixing:
rms(total) = 0.38032E-02 rms(broyden)= 0.38013E-02
rms(prec ) = 0.44531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7009
5.4747 2.7668 2.4758 0.9924 0.9924 1.1044 1.1044 0.9037 0.9037 0.9958
0.9958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.25797720
-Hartree energ DENC = -77996.82842353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94222583
PAW double counting = 82240.33137387 -81843.73785586
entropy T*S EENTRO = 0.01162861
eigenvalues EBANDS = -5216.85925082
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16515370 eV
energy without entropy = -846.17678231 energy(sigma->0) = -846.16902991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.9792736E-03 (-0.1509624E-04)
number of electron 560.0000133 magnetization
augmentation part 41.6815459 magnetization
Broyden mixing:
rms(total) = 0.23886E-02 rms(broyden)= 0.23877E-02
rms(prec ) = 0.29386E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7683
5.9070 2.7617 2.4558 1.5151 1.5151 1.1113 1.1113 0.9628 0.9628 0.9392
0.9886 0.9886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.25797720
-Hartree energ DENC = -77997.52131771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93601407
PAW double counting = 82227.88149298 -81831.28638369
entropy T*S EENTRO = 0.01162826
eigenvalues EBANDS = -5216.16271509
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16613298 eV
energy without entropy = -846.17776124 energy(sigma->0) = -846.17000906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2643
total energy-change (2. order) :-0.1102469E-02 (-0.4563475E-05)
number of electron 560.0000133 magnetization
augmentation part 41.6816073 magnetization
Broyden mixing:
rms(total) = 0.10709E-02 rms(broyden)= 0.10703E-02
rms(prec ) = 0.14979E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8827
7.1890 3.2247 2.5197 2.3715 0.9586 0.9586 1.1780 1.1780 0.8683 1.0170
1.0170 0.9976 0.9976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.25797720
-Hartree energ DENC = -77998.27602560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93253698
PAW double counting = 82217.24956553 -81820.65597622
entropy T*S EENTRO = 0.01162852
eigenvalues EBANDS = -5215.40411285
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16723544 eV
energy without entropy = -846.17886397 energy(sigma->0) = -846.17111162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2508
total energy-change (2. order) :-0.6379527E-03 (-0.3189172E-05)
number of electron 560.0000133 magnetization
augmentation part 41.6817792 magnetization
Broyden mixing:
rms(total) = 0.85904E-03 rms(broyden)= 0.85869E-03
rms(prec ) = 0.10112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8704
7.3448 3.2558 2.5247 2.4215 1.3230 1.3230 0.9887 0.9887 1.0595 1.0595
1.0967 0.9809 0.9093 0.9093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.25797720
-Hartree energ DENC = -77998.82954085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92887056
PAW double counting = 82213.54612027 -81816.95352861
entropy T*S EENTRO = 0.01162902
eigenvalues EBANDS = -5214.84657196
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16787340 eV
energy without entropy = -846.17950241 energy(sigma->0) = -846.17174974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2598
total energy-change (2. order) :-0.1307513E-03 (-0.2807916E-05)
number of electron 560.0000133 magnetization
augmentation part 41.6817151 magnetization
Broyden mixing:
rms(total) = 0.68418E-03 rms(broyden)= 0.68317E-03
rms(prec ) = 0.77667E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8212
7.4659 3.3278 2.6234 2.4392 1.1839 1.1839 1.1050 1.1050 0.9762 0.9104
0.9104 1.0720 1.0720 0.9711 0.9711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.25797720
-Hartree energ DENC = -77998.85331655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93015256
PAW double counting = 82213.18243577 -81816.58927885
entropy T*S EENTRO = 0.01162933
eigenvalues EBANDS = -5214.82477459
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16800415 eV
energy without entropy = -846.17963347 energy(sigma->0) = -846.17188059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.5304858E-04 (-0.4433166E-06)
number of electron 560.0000133 magnetization
augmentation part 41.6818385 magnetization
Broyden mixing:
rms(total) = 0.38141E-03 rms(broyden)= 0.38125E-03
rms(prec ) = 0.45897E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8743
7.7240 3.7422 2.7140 2.4437 1.5758 1.5758 1.1154 1.1154 0.9920 0.9920
1.0832 1.0832 1.0968 0.9322 0.9322 0.8714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.25797720
-Hartree energ DENC = -77998.85059663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92949043
PAW double counting = 82212.42528030 -81815.83153367
entropy T*S EENTRO = 0.01162931
eigenvalues EBANDS = -5214.82747512
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16805720 eV
energy without entropy = -846.17968650 energy(sigma->0) = -846.17193363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.5844361E-04 (-0.4017381E-06)
number of electron 560.0000133 magnetization
augmentation part 41.6817931 magnetization
Broyden mixing:
rms(total) = 0.20781E-03 rms(broyden)= 0.20757E-03
rms(prec ) = 0.24779E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9030
8.1298 4.4430 2.8737 2.4934 1.8196 1.0346 1.0346 1.3211 1.3211 0.9839
0.9839 1.1636 1.0275 1.0275 0.9112 0.8914 0.8914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.25797720
-Hartree energ DENC = -77998.87289364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93050992
PAW double counting = 82213.03412595 -81816.43994996
entropy T*S EENTRO = 0.01162942
eigenvalues EBANDS = -5214.80668553
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16811564 eV
energy without entropy = -846.17974506 energy(sigma->0) = -846.17199211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1201250E-04 (-0.2189004E-06)
number of electron 560.0000133 magnetization
augmentation part 41.6817352 magnetization
Broyden mixing:
rms(total) = 0.20514E-03 rms(broyden)= 0.20505E-03
rms(prec ) = 0.22575E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8915
8.1485 4.6761 2.8990 2.5176 1.9941 1.1498 1.1498 1.3684 1.3684 0.9898
0.9898 1.0691 1.0691 1.0835 1.0116 0.8698 0.8698 0.8229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.25797720
-Hartree energ DENC = -77998.88326469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93109177
PAW double counting = 82213.20371283 -81816.60939821
entropy T*S EENTRO = 0.01162946
eigenvalues EBANDS = -5214.79704700
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16812765 eV
energy without entropy = -846.17975711 energy(sigma->0) = -846.17200414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3127549E-05 (-0.1103805E-06)
number of electron 560.0000133 magnetization
augmentation part 41.6817352 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46012.25797720
-Hartree energ DENC = -77998.88059519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93107201
PAW double counting = 82213.61086270 -81817.01655674
entropy T*S EENTRO = 0.01162944
eigenvalues EBANDS = -5214.79969119
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16813078 eV
energy without entropy = -846.17976022 energy(sigma->0) = -846.17200726
--------------------------------------------------------------------------------------------------------
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 -90.2086 2 -90.2477 3 -90.0459 4 -89.9919 5 -89.9225
6 -90.2143 7 -90.2225 8 -90.0951 9 -90.1913 10 -89.9865
11 -89.9712 12 -90.2922 13 -90.2040 14 -90.1269 15 -90.3502
16 -90.2249 17 -90.9413 18 -90.0054 19 -90.2546 20 -90.1832
21 -90.2456 22 -90.1375 23 -90.1207 24 -90.3942 25 -89.9901
26 -90.4178 27 -90.1809 28 -91.0940 29 -90.5482 30 -90.3262
31 -90.1606 32 -75.5045 33 -76.1908 34 -76.1216 35 -75.8787
36 -76.5169 37 -76.0007 38 -76.1151 39 -75.7344 40 -76.0774
41 -76.1587 42 -76.0846 43 -75.5880 44 -76.1193 45 -76.1367
46 -76.1214 47 -76.4535 48 -75.5295 49 -75.8728 50 -76.0752
51 -75.9980 52 -76.5004 53 -76.1027 54 -76.1308 55 -76.0679
56 -76.0689 57 -76.2011 58 -76.0683 59 -76.2041 60 -76.0482
61 -76.0077 62 -76.2952 63 -75.5350 64 -76.3749 65 -76.1039
66 -76.6880 67 -76.5633 68 -76.3027 69 -76.0821 70 -76.3548
71 -76.0865 72 -76.1827 73 -76.0689 74 -76.3550 75 -76.1870
76 -76.4055 77 -76.2147 78 -76.0565 79 -75.5581 80 -75.9818
81 -76.0641 82 -76.2797 83 -76.5605 84 -76.1086 85 -76.1252
86 -76.7024 87 -76.0679 88 -76.3633 89 -76.0553 90 -76.3071
91 -76.0968 92 -75.7065 93 -76.1151 94 -76.5093 95 -75.9598
96 -76.2041 97 -76.0642 98 -76.1303 99 -75.9397 100 -75.0688
101 -75.9089 102 -38.9920 103 -40.7392 104 -39.0306 105 -40.7156
106 -39.0039 107 -40.7747 108 -39.0357 109 -40.7756 110 -40.1663
111 -40.1503 112 -40.3711 113 -39.9903 114 -40.0308 115 -39.5162
116 -39.8157 117 -39.7606
E-fermi : -1.7171 XC(G=0): -6.1287 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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276 -2.5296 2.00000
277 -2.5278 2.00000
278 -2.4653 2.00000
279 -2.3469 2.00008
280 -1.8879 2.00513
281 2.7044 -0.00000
282 3.0803 -0.00000
283 3.6674 0.00000
284 4.0912 0.00000
285 4.3541 0.00000
286 4.3814 0.00000
287 4.4931 0.00000
288 4.6256 0.00000
289 4.7154 0.00000
290 4.8788 0.00000
291 4.9706 0.00000
292 5.0795 0.00000
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294 5.2404 0.00000
295 5.2674 0.00000
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297 5.3831 0.00000
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299 5.5583 0.00000
300 5.5680 0.00000
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303 5.7938 0.00000
304 5.8712 0.00000
305 5.9024 0.00000
306 5.9801 0.00000
307 6.0249 0.00000
308 6.0692 0.00000
309 6.1572 0.00000
310 6.2040 0.00000
311 6.2212 0.00000
312 6.2617 0.00000
313 6.3393 0.00000
314 6.3521 0.00000
315 6.3790 0.00000
316 6.4117 0.00000
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331 6.8766 0.00000
332 6.8919 0.00000
333 6.9160 0.00000
334 6.9598 0.00000
335 6.9912 0.00000
336 7.0055 0.00000
337 7.0543 0.00000
338 7.0853 0.00000
339 7.1081 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -21.6784 2.00000
4 -21.6084 2.00000
5 -21.5260 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
19.198 26.790 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.790 37.389 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.281 -0.000 0.000 7.985 -0.000 0.000
-0.001 -0.001 -0.000 4.281 -0.000 -0.000 7.985 -0.000
-0.001 -0.001 0.000 -0.000 4.281 0.000 -0.000 7.985
-0.004 -0.005 7.985 -0.000 0.000 14.902 -0.001 0.000
-0.002 -0.002 -0.000 7.985 -0.000 -0.001 14.901 -0.001
-0.002 -0.003 0.000 -0.000 7.985 0.000 -0.001 14.901
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.199 0.010 0.075 -0.081 -0.006 -0.033
-7.078 3.882 -0.117 -0.005 -0.042 0.047 0.003 0.019
0.199 -0.117 5.980 0.059 -0.118 -1.968 -0.015 0.046
0.010 -0.005 0.059 6.440 0.021 -0.015 -2.147 -0.009
0.075 -0.042 -0.118 0.021 5.975 0.046 -0.009 -1.965
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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 57482.45419 57323.15423-68793.53884 -11.73520 338.70547 -119.17957
Hartree 67538.07683 67100.99958-56640.16816 28.29598 330.53056 -19.97576
E(xc) -2610.87546 -2609.36925 -2610.49311 0.75303 -0.17291 -0.26675
Local ************************117540.95588 6.67901 -672.35554 96.54818
n-local -803.78675 -795.87233 -781.14898 -9.83394 -0.55322 -4.59299
augment 336.76884 331.71780 329.20828 -0.26393 0.29441 3.13874
Kinetic 10551.66374 10469.90923 10428.19977 -5.60471 4.02431 47.11005
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.8885029 -25.9575165 -43.3879695 8.2902323 0.4730761 2.7819024
in kB -12.1638029 -18.6956842 -31.2498222 5.9709705 0.3407291 2.0036420
external PRESSURE = -20.7031031 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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0.934E+02 -.158E+03 -.707E+03 -.105E+03 0.184E+03 0.683E+03 0.113E+02 -.259E+02 0.238E+02 -.314E-03 0.581E-05 0.701E-03
-.105E+03 0.750E+02 -.919E+03 0.919E+02 -.100E+03 0.942E+03 0.135E+02 0.254E+02 -.231E+02 0.413E-03 -.391E-03 0.427E-03
0.158E+03 -.115E+03 -.882E+03 -.188E+03 0.119E+03 0.870E+03 0.300E+02 -.327E+01 0.127E+02 -.157E-03 -.526E-03 0.189E-03
-.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 0.443E-04 0.954E-04 0.711E-05
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.831E-04 -.124E-03 0.493E-04
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 0.452E-04 0.104E-03 0.691E-04
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.790E-04 0.597E-04 0.532E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.583E-04 0.108E-03 0.488E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.124E-04 -.115E-03 0.533E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 0.456E-04 0.958E-04 0.117E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.293E-04 0.491E-04 0.724E-04
-.309E+02 0.437E+02 -.297E+02 0.362E+02 -.472E+02 0.255E+02 -.540E+01 0.354E+01 0.432E+01 0.125E-03 -.748E-04 0.166E-04
0.462E+02 0.546E+02 -.934E+02 -.520E+02 -.593E+02 0.899E+02 0.574E+01 0.464E+01 0.346E+01 0.179E-04 0.125E-03 0.126E-03
0.506E+02 -.752E+02 -.145E+03 -.559E+02 0.816E+02 0.145E+03 0.531E+01 -.632E+01 0.539E+00 0.944E-04 -.553E-04 0.602E-04
-.247E+02 0.751E+02 -.160E+03 0.272E+02 -.828E+02 0.161E+03 -.241E+01 0.772E+01 -.361E+00 -.950E-04 0.578E-04 0.171E-03
0.315E+02 -.122E+01 -.196E+03 -.359E+02 -.166E+01 0.202E+03 0.440E+01 0.286E+01 -.632E+01 -.322E-04 -.219E-04 0.100E-03
-.865E+02 -.387E+02 -.148E+03 0.940E+02 0.426E+02 0.147E+03 -.735E+01 -.397E+01 0.309E+00 0.159E-03 -.312E-04 0.313E-04
-.166E+02 -.301E+02 -.191E+03 0.196E+02 0.311E+02 0.198E+03 -.322E+01 -.125E+01 -.706E+01 0.169E-04 -.858E-04 -.283E-04
0.528E+02 -.659E+02 -.189E+03 -.547E+02 0.684E+02 0.195E+03 0.187E+01 -.285E+01 -.599E+01 -.653E-06 -.692E-04 0.195E-04
-----------------------------------------------------------------------------------------------
-.987E+02 -.772E+02 0.655E+02 0.476E-12 0.284E-12 0.449E-11 0.988E+02 0.772E+02 -.655E+02 0.203E-02 -.407E-02 0.343E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.005675 0.094502 0.146852
3.60745 1.20693 7.19747 -0.073795 -0.056228 0.004634
2.94820 0.86669 14.27323 -0.021249 0.066817 0.038705
0.94443 3.87244 3.50819 -0.012340 -0.034274 0.054609
0.87618 3.72096 10.83849 -0.198714 0.438232 -0.557430
3.39064 3.61268 5.35788 -0.005469 0.016585 -0.001066
3.33993 3.37649 12.55776 -0.131879 0.037206 0.244560
1.22142 6.14950 8.95038 -0.113859 -0.209634 0.292373
3.66488 6.08197 7.18600 -0.021074 0.004821 0.123959
3.13616 5.77286 14.40237 0.096509 0.106266 -0.012541
1.07195 8.73013 3.43572 0.002772 -0.002063 0.052297
0.82611 8.53496 10.86184 0.307186 -0.176963 0.065287
3.47007 8.49364 5.35472 -0.006981 -0.041948 -0.003389
3.34372 8.19607 12.62609 -0.155004 -0.088738 0.170613
6.05402 1.68671 9.06180 0.032654 -0.043520 -0.135078
8.43817 0.96283 7.22206 0.075163 -0.018549 -0.024991
7.89139 1.21247 14.47196 -0.059273 0.040853 0.045009
5.77992 3.59475 3.48153 0.052230 -0.014282 0.066522
5.81259 4.13731 10.80144 -0.199052 0.843903 -0.187460
8.21829 3.38571 5.37797 0.024560 0.041416 -0.001571
8.13452 3.44566 12.55747 -0.005581 -0.009207 0.077815
6.12592 6.61369 9.02469 -0.054775 -0.057962 0.188303
8.50051 5.89070 7.14882 0.062898 0.033099 0.106085
7.90961 6.42298 15.31816 0.051104 -0.058309 -0.102486
5.85112 8.47203 3.45956 0.038579 0.000296 0.083037
5.71534 9.01134 10.85393 0.333320 -0.655755 0.519312
8.31669 8.28469 5.30648 -0.000623 0.005382 -0.026074
8.15228 8.34178 12.77883 -0.004671 -0.109065 0.062039
9.38221 3.78200 15.24974 0.030447 -0.009836 0.047279
5.24147 2.22179 15.27574 -0.035085 -0.031572 -0.056117
5.62936 5.00929 16.78256 0.244595 -0.067184 0.171277
0.66226 0.16681 2.42295 -0.010062 -0.011416 -0.012074
0.75887 0.29854 10.27441 -0.100245 0.012364 -0.084016
2.90234 2.36454 6.28998 0.001452 0.026408 -0.002857
2.94064 1.82228 12.93872 -0.002715 -0.125641 -0.033273
1.46938 2.63659 2.52250 0.010123 0.029103 -0.019162
1.48663 2.71351 9.72389 -0.018211 -0.194779 -0.137555
4.03951 4.78911 6.27773 0.020351 -0.094964 -0.046969
3.44847 4.27047 13.92141 -0.036074 0.073162 0.102375
4.49760 3.02877 4.31449 0.042926 -0.020801 -0.028736
4.33448 3.67200 11.26242 -0.316904 -0.665475 0.991585
2.13493 4.26225 4.55615 -0.055292 0.021833 -0.019031
1.90353 3.96875 12.03107 0.017571 -0.042570 -0.034901
2.56977 0.70314 8.34894 0.044488 -0.005630 -0.053475
1.46357 0.70437 14.93963 0.082242 -0.050023 -0.129293
0.10127 1.42851 7.87645 -0.049415 0.019821 -0.063911
8.74278 2.24996 15.42951 -0.004725 0.041787 -0.042613
0.45962 5.08884 2.57202 -0.005579 -0.000063 -0.004612
0.65559 5.15467 10.10537 -0.262209 0.181336 -0.480846
2.96912 7.25033 6.28584 -0.016385 0.068673 -0.048618
3.68325 6.71620 13.18432 -0.102745 -0.075073 0.028380
1.58035 7.44972 2.50044 0.007803 -0.014680 -0.016188
1.36834 7.60243 9.65692 -0.029504 0.110830 -0.010321
4.07443 9.68731 6.28742 0.020146 -0.048288 -0.016556
3.65513 9.20829 13.85940 -0.059113 -0.005441 -0.003373
4.60886 7.90561 4.34981 0.032072 0.003327 -0.014389
4.25067 8.49844 11.33230 0.376709 0.171812 -0.459693
2.24022 9.12930 4.50392 -0.040483 0.024682 -0.014647
1.78994 8.41946 12.17552 0.013540 0.051010 -0.017487
2.66471 5.64461 8.39878 0.074027 0.021989 -0.103982
0.24468 6.27738 7.66230 -0.027844 0.060555 -0.111647
8.96359 5.24788 15.91466 0.038024 0.113790 -0.073951
5.40179 9.64412 2.45033 0.004868 -0.013159 -0.021758
5.57307 0.80063 10.34514 0.074400 -0.031729 0.204112
7.93010 1.91788 6.01076 -0.029005 0.041719 0.000866
7.61938 1.96224 13.03230 0.003444 -0.020070 0.046499
6.30340 2.32626 2.53849 -0.015446 0.013790 -0.015962
6.38445 3.18246 9.61212 0.066148 -0.085080 0.144425
8.53081 4.35370 6.64493 -0.011157 -0.109299 -0.075649
8.96494 4.17890 13.72280 -0.003276 0.034279 0.075477
9.46665 3.22759 4.35691 0.072966 -0.026024 -0.040077
9.18737 3.20005 11.41404 1.157196 -0.351752 -1.846310
6.94432 3.96806 4.55966 -0.064949 0.016167 -0.026358
6.85057 4.25996 12.04845 -0.003965 0.018441 -0.001495
7.35881 0.96868 8.43178 -0.073122 0.021486 0.039541
6.47548 1.08311 15.30674 0.006719 -0.075306 -0.032446
4.91743 1.83061 7.91856 0.046132 0.008746 0.042522
3.81573 1.47140 15.52565 0.022749 0.070816 -0.071792
5.36508 4.78358 2.47861 -0.008592 0.010323 -0.041591
5.69316 5.66081 10.26478 -0.212666 0.073097 -0.378979
8.01512 6.79763 5.89224 -0.032905 0.057281 -0.037533
8.07467 6.99976 13.74954 -0.020115 -0.007023 0.114795
6.34351 7.18914 2.52059 0.007980 0.006838 -0.019583
6.28342 8.11344 9.62901 -0.021352 0.093086 -0.116367
8.63301 9.22321 6.59846 0.008040 -0.045182 -0.020294
8.57357 9.53553 13.93847 -0.021701 0.103385 0.002914
9.56397 8.15141 4.28599 0.081659 -0.023248 -0.027673
9.09184 8.09275 11.38789 -0.951195 0.351122 2.037145
7.04670 8.88143 4.49138 -0.080970 0.045155 -0.044586
6.71709 8.83798 12.16014 0.068117 0.004248 0.070079
7.52852 6.07982 8.43060 -0.005214 -0.014854 -0.049919
6.44753 5.74850 15.51782 -0.099085 0.124803 0.004867
5.03364 6.65883 7.83177 -0.022914 0.016488 -0.090600
4.01173 5.84188 15.80722 -0.458853 0.356500 0.240315
5.31708 3.45156 16.30434 -0.009284 0.039939 0.019909
5.26739 2.68399 13.67971 -0.050473 -0.017403 0.064102
8.13672 7.64377 16.39374 0.071327 0.021642 -0.010022
1.16829 3.58834 15.76604 -0.014265 0.033191 -0.024130
1.63849 6.33575 14.71992 0.004423 0.002953 -0.037926
6.80187 4.71241 17.95110 0.236621 0.010371 0.029059
4.57581 5.73639 17.92722 0.461773 0.086325 0.926453
0.96997 1.11061 2.51920 0.001732 -0.015991 -0.005922
1.91101 2.92067 1.70578 0.005815 -0.016037 0.007349
0.89969 5.98315 2.57297 0.006528 0.002197 -0.000031
2.01151 7.69841 1.66639 -0.002199 -0.011362 0.025033
5.73694 0.83651 2.53741 0.005033 -0.011178 -0.021001
6.67964 2.59178 1.68331 0.003220 -0.011094 0.009154
5.73957 5.70577 2.54378 0.014075 0.012422 -0.000806
6.73312 7.44186 1.66745 0.008939 -0.017933 0.018916
5.96238 2.22177 13.15615 -0.050904 0.056676 0.062824
0.79048 0.14837 14.50097 -0.045258 0.009397 0.037594
7.50090 8.37362 16.30354 0.049054 0.090217 0.084292
1.43969 2.64600 15.79572 0.001323 0.062643 0.001267
1.13670 5.97748 15.47524 0.006309 -0.014704 0.014036
7.64402 5.18689 17.89189 0.107109 -0.049671 -0.093888
4.99531 5.88897 18.80902 -0.192512 -0.321576 -0.757247
3.71840 6.26853 16.68413 0.006790 -0.328002 -0.904128
-----------------------------------------------------------------------------------
total drift: 0.072822 0.048446 0.031724
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1681307811 eV
energy without entropy= -846.1797602195 energy(sigma->0) = -846.17200726
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.630 0.984 0.500 2.114
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.531 2.154
6 0.619 0.975 0.509 2.103
7 0.607 0.934 0.480 2.021
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.627 0.982 0.499 2.108
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.516 2.117
13 0.619 0.975 0.508 2.102
14 0.626 0.994 0.524 2.144
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.946 0.471 2.035
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.934 0.459 2.012
25 0.629 0.983 0.500 2.112
26 0.616 0.969 0.505 2.090
27 0.617 0.981 0.518 2.116
28 0.598 0.883 0.425 1.905
29 0.623 0.957 0.475 2.055
30 0.621 0.964 0.487 2.072
31 0.595 0.889 0.436 1.920
32 1.238 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 1.235 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 4.233
39 1.237 3.005 0.006 4.248
40 1.235 2.990 0.006 4.230
41 1.234 2.983 0.005 4.222
42 1.234 2.991 0.005 4.230
43 1.238 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.240 2.966 0.010 4.217
46 1.230 3.005 0.005 4.240
47 1.237 2.962 0.006 4.205
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 1.237 2.990 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 2.986 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.233 3.006 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.231
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.240 2.951 0.006 4.197
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.242 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.241 2.997 0.007 4.245
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 2.999 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.239 2.953 0.006 4.198
77 1.231 3.005 0.005 4.241
78 1.243 2.972 0.007 4.222
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.959 0.004 4.192
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.238
85 1.232 2.999 0.005 4.236
86 1.233 2.946 0.005 4.184
87 1.229 3.009 0.004 4.242
88 1.238 2.952 0.005 4.196
89 1.233 2.995 0.005 4.233
90 1.229 2.983 0.004 4.217
91 1.231 3.007 0.005 4.244
92 1.239 2.974 0.006 4.218
93 1.231 3.007 0.005 4.242
94 1.237 2.984 0.008 4.229
95 1.227 2.997 0.004 4.228
96 1.245 2.977 0.010 4.233
97 1.245 2.951 0.011 4.207
98 1.245 2.957 0.011 4.212
99 1.243 2.963 0.010 4.216
100 1.243 2.954 0.010 4.208
101 1.246 2.938 0.010 4.195
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 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.155
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.155 0.006 0.000 0.161
116 0.149 0.005 0.000 0.155
117 0.133 0.005 0.000 0.139
--------------------------------------------------
tot 108.07 239.23 16.06 363.36
total amount of memory used by VASP MPI-rank0 426147. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12081. 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): 1074.361
User time (sec): 884.347
System time (sec): 190.013
Elapsed time (sec): 1074.608
Maximum memory used (kb): 945340.
Average memory used (kb): N/A
Minor page faults: 309198
Major page faults: 0
Voluntary context switches: 22473