./iterations/neb0_image06_iter30_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 05:30:54
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 1.64 35 1.64 78 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 1.61 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 0.344 0.349 0.538- 39 1.64 43 1.65 35 1.65 41 1.68
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 0.323 0.595 0.616- 39 1.61 51 1.63 99 1.63 94 1.69
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 0.840 0.539- 57 1.61 51 1.62 55 1.62 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 0.812 0.122 0.617- 66 1.65 76 1.65 47 1.65 86 1.67
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 0.809 0.655 0.652- 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 0.838 0.855 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.68
30 0.542 0.225 0.652- 95 1.61 78 1.63 96 1.66 76 1.70
31 0.574 0.518 0.715- 95 1.67 92 1.68 100 1.69 101 1.73 94 2.02
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 0.303 0.189 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 0.358 0.441 0.596- 10 1.61 7 1.64
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.68
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.61 7 1.65
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.64
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 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 0.378 0.690 0.564- 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 0.374 0.944 0.592- 14 1.62 3 1.62
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 0.922 0.540 0.679- 29 1.67 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 0.784 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 0.436 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.665 0.102 0.652- 17 1.65 30 1.70
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.395 0.149 0.662- 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 0.832 0.717 0.586- 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 0.886 0.979 0.594- 17 1.67 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 1.69
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 0.659 0.584 0.660- 24 1.62 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.410 0.608 0.678- 117 1.02 10 1.69 31 2.02
95 0.550 0.355 0.695- 30 1.61 31 1.67
96 0.541 0.270 0.584- 110 0.98 30 1.66
97 0.830 0.779 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.166 0.647 0.627- 114 0.98 10 1.63
100 0.691 0.484 0.767- 115 0.96 31 1.69
101 0.477 0.601 0.767- 116 0.95 31 1.73
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 0.228 0.561- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.769 0.857 0.695- 97 0.97
113 0.148 0.269 0.674- 98 0.98
114 0.115 0.614 0.660- 99 0.98
115 0.779 0.529 0.767- 100 0.96
116 0.503 0.605 0.806- 101 0.95
117 0.386 0.648 0.717- 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
0.303720650 0.088895760 0.609043480
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.344016710 0.349427260 0.537919280
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.322505180 0.594917820 0.616080840
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342696440 0.840237410 0.538995170
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.811901210 0.122199020 0.617106300
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.835267630 0.353357370 0.536164060
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.808658000 0.654687380 0.652353460
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837892070 0.855356230 0.545268640
0.964220360 0.387772230 0.650908090
0.541745550 0.225354530 0.652199830
0.574159520 0.517507600 0.715441010
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.302513280 0.188714080 0.552647850
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.357585820 0.440537950 0.596327880
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195968570 0.407140390 0.514016760
0.263719420 0.072158670 0.356370560
0.150990820 0.071775240 0.637217800
0.010392970 0.146599630 0.336202620
0.896399240 0.230753800 0.658313640
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.378157370 0.689519990 0.563652510
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374241740 0.943825430 0.591510520
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.184071400 0.864496040 0.519565120
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.922295740 0.539727140 0.678690310
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.783691820 0.200527130 0.555980050
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919788510 0.428915820 0.585962590
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703062960 0.436484250 0.514459410
0.755190000 0.099409530 0.359906590
0.665390100 0.102444620 0.651566680
0.504645980 0.187864810 0.338000330
0.394970080 0.148982820 0.662470170
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.832105770 0.717048920 0.586425970
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.885856590 0.978642940 0.593594870
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690304700 0.907373530 0.519194480
0.772605710 0.623934630 0.359856240
0.659196790 0.584168160 0.659756770
0.516571310 0.683355240 0.334295690
0.410381960 0.608137330 0.678084920
0.550007320 0.355337700 0.694814470
0.541148600 0.270163670 0.583870280
0.829703050 0.779199680 0.698645170
0.121087120 0.366148890 0.672909850
0.165823710 0.647229330 0.626707000
0.691043750 0.483761920 0.766872280
0.477075530 0.600516080 0.766652210
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
0.613901120 0.228151930 0.560508030
0.080827430 0.014715890 0.618943170
0.768588800 0.857361580 0.695040840
0.148400980 0.269326360 0.674486170
0.115269360 0.614130800 0.659981390
0.779108860 0.528531570 0.767343560
0.502566550 0.604732200 0.805641040
0.386002240 0.647824450 0.717299610
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
0.30372065 0.08889576 0.60904348
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34401671 0.34942726 0.53791928
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32250518 0.59491782 0.61608084
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34269644 0.84023741 0.53899517
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81190121 0.12219902 0.61710630
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83526763 0.35335737 0.53616406
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.80865800 0.65468738 0.65235346
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83789207 0.85535623 0.54526864
0.96422036 0.38777223 0.65090809
0.54174555 0.22535453 0.65219983
0.57415952 0.51750760 0.71544101
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30251328 0.18871408 0.55264785
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35758582 0.44053795 0.59632788
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19596857 0.40714039 0.51401676
0.26371942 0.07215867 0.35637056
0.15099082 0.07177524 0.63721780
0.01039297 0.14659963 0.33620262
0.89639924 0.23075380 0.65831364
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37815737 0.68951999 0.56365251
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37424174 0.94382543 0.59151052
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18407140 0.86449604 0.51956512
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92229574 0.53972714 0.67869031
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78369182 0.20052713 0.55598005
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91978851 0.42891582 0.58596259
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70306296 0.43648425 0.51445941
0.75519000 0.09940953 0.35990659
0.66539010 0.10244462 0.65156668
0.50464598 0.18786481 0.33800033
0.39497008 0.14898282 0.66247017
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.83210577 0.71704892 0.58642597
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88585659 0.97864294 0.59359487
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69030470 0.90737353 0.51919448
0.77260571 0.62393463 0.35985624
0.65919679 0.58416816 0.65975677
0.51657131 0.68335524 0.33429569
0.41038196 0.60813733 0.67808492
0.55000732 0.35533770 0.69481447
0.54114860 0.27016367 0.58387028
0.82970305 0.77919968 0.69864517
0.12108712 0.36614889 0.67290985
0.16582371 0.64722933 0.62670700
0.69104375 0.48376192 0.76687228
0.47707553 0.60051608 0.76665221
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
0.61390112 0.22815193 0.56050803
0.08082743 0.01471589 0.61894317
0.76858880 0.85736158 0.69504084
0.14840098 0.26932636 0.67448617
0.11526936 0.61413080 0.65998139
0.77910886 0.52853157 0.76734356
0.50256655 0.60473220 0.80564104
0.38600224 0.64782445 0.71729961
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.95955120 0.86622873 14.26847576
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.35220891 3.40493104 12.60220076
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.14259368 5.79706961 14.43334477
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33934377 8.18754220 12.62740636
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.91142520 1.19074635 14.45736892
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13911507 3.44322729 12.56108003
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.87982232 6.37948333 15.28312811
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16468846 8.33486482 12.77437921
9.39567174 3.77857670 15.24926644
5.27894200 2.19592665 15.27952891
5.59479409 5.04275966 16.76112304
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94778620 1.83889038 12.94725698
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.48443066 4.29274276 13.97057875
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90958046 3.96730625 12.04222017
2.56976642 0.70313717 8.34893544
1.47130287 0.69940091 14.92853471
0.10127243 1.42851371 7.87644740
8.73480104 2.24853887 15.42276130
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.68488642 6.71890343 13.20507064
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64673127 9.19693701 13.85771918
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.79365062 8.42392605 12.17220537
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.98714483 5.25927396 15.90013940
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.63654388 1.95400052 13.02532270
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96271357 4.17949300 13.72774405
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85087046 4.25324221 12.05259043
7.35881302 0.96867827 8.43177642
6.48377406 0.99825316 15.26469568
4.91743192 1.83061483 7.91856357
3.84871485 1.45173627 15.52013915
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.10830490 6.98715413 13.73859997
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.63207009 9.53620997 13.90655066
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72654989 8.84173804 12.16352214
7.52851727 6.07981869 8.43059684
6.42342446 5.69232148 15.45657049
5.03363615 6.65883213 7.83177245
3.99889314 5.92588475 15.88595652
5.35944733 3.46252426 16.27789106
5.27312513 2.63256125 13.67872608
8.08489202 7.59277103 16.36763548
1.17991165 3.56787195 15.76471663
1.61583929 6.30680970 14.68229105
6.73375143 4.71393095 17.96603838
4.64877663 5.85162085 17.96088265
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
5.98204896 2.22318541 13.13140276
0.78760834 0.14339634 14.50040252
7.48937522 8.35440559 16.28319439
1.44606664 2.62440224 15.80164616
1.12322153 5.98428704 15.46183281
7.59188605 5.15018075 17.97707937
4.89716928 5.89270407 18.87430048
3.76132935 6.31260874 16.80466573
--------------------------------------------------------------------------------------------------------
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 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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 1345
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) : 0.4237318E+04 (-0.2385886E+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 = 46036.07260804
-Hartree energ DENC = -76147.96315476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09226355
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00364965
eigenvalues EBANDS = -1923.94679821
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.31848467 eV
energy without entropy = 4237.31483502 energy(sigma->0) = 4237.31726812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) :-0.4663828E+04 (-0.4567071E+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 = 46036.07260804
-Hartree energ DENC = -76147.96315476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09226355
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02562780
eigenvalues EBANDS = -6587.79639585
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.50913482 eV
energy without entropy = -426.53476262 energy(sigma->0) = -426.51767742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5155227E+03 (-0.5132688E+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 = 46036.07260804
-Hartree energ DENC = -76147.96315476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09226355
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01209937
eigenvalues EBANDS = -7103.30553860
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.03180600 eV
energy without entropy = -942.04390537 energy(sigma->0) = -942.03583912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1231531E+02 (-0.1227022E+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 = 46036.07260804
-Hartree energ DENC = -76147.96315476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09226355
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01209059
eigenvalues EBANDS = -7115.62083990
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.34711608 eV
energy without entropy = -954.35920667 energy(sigma->0) = -954.35114627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4057518E+00 (-0.4052095E+00)
number of electron 560.0000247 magnetization
augmentation part 51.9065775 magnetization
Broyden mixing:
rms(total) = 0.81001E+01 rms(broyden)= 0.80945E+01
rms(prec ) = 0.84127E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.07260804
-Hartree energ DENC = -76147.96315476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09226355
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01207146
eigenvalues EBANDS = -7116.02657260
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.75286791 eV
energy without entropy = -954.76493937 energy(sigma->0) = -954.75689173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080479E+03 (-0.4702570E+02)
number of electron 560.0000213 magnetization
augmentation part 42.2690861 magnetization
Broyden mixing:
rms(total) = 0.37443E+01 rms(broyden)= 0.37420E+01
rms(prec ) = 0.37774E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1326
1.1326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.07260804
-Hartree energ DENC = -77462.57317103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.84740691
PAW double counting = 45764.69429104 -45368.03740766
entropy T*S EENTRO = 0.01159818
eigenvalues EBANDS = -5753.43745069
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70495421 eV
energy without entropy = -846.71655239 energy(sigma->0) = -846.70882027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4456447E+00 (-0.1473745E+01)
number of electron 560.0000213 magnetization
augmentation part 41.5795595 magnetization
Broyden mixing:
rms(total) = 0.14554E+01 rms(broyden)= 0.14551E+01
rms(prec ) = 0.14839E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2742
1.2742 1.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.07260804
-Hartree energ DENC = -77678.12117746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.91372646
PAW double counting = 65199.67651433 -64802.70108454
entropy T*S EENTRO = 0.01159714
eigenvalues EBANDS = -5548.82866446
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25930949 eV
energy without entropy = -846.27090663 energy(sigma->0) = -846.26317520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3581804E+00 (-0.9815563E-01)
number of electron 560.0000213 magnetization
augmentation part 41.7978537 magnetization
Broyden mixing:
rms(total) = 0.59906E+00 rms(broyden)= 0.59905E+00
rms(prec ) = 0.61713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5529
1.0824 1.0824 2.4937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.07260804
-Hartree energ DENC = -77782.13340809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.77647071
PAW double counting = 74982.65483395 -74585.72854089
entropy T*S EENTRO = 0.01159737
eigenvalues EBANDS = -5448.27186120
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90112912 eV
energy without entropy = -845.91272649 energy(sigma->0) = -845.90499491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.7341812E-01 (-0.4312209E-01)
number of electron 560.0000213 magnetization
augmentation part 41.7206984 magnetization
Broyden mixing:
rms(total) = 0.86715E-01 rms(broyden)= 0.86672E-01
rms(prec ) = 0.99870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4986
2.5166 1.0360 1.0360 1.4059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.07260804
-Hartree energ DENC = -77917.57551401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.70370471
PAW double counting = 82810.22700049 -82413.87688929
entropy T*S EENTRO = 0.01159722
eigenvalues EBANDS = -5318.10738916
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.82771099 eV
energy without entropy = -845.83930822 energy(sigma->0) = -845.83157674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.5023991E-02 (-0.7260088E-02)
number of electron 560.0000213 magnetization
augmentation part 41.6778226 magnetization
Broyden mixing:
rms(total) = 0.57848E-01 rms(broyden)= 0.57816E-01
rms(prec ) = 0.68837E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3893
2.5600 1.6361 1.0151 1.0151 0.7204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.07260804
-Hartree energ DENC = -77946.37260024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29381248
PAW double counting = 82397.28300466 -82000.89369087
entropy T*S EENTRO = 0.01159714
eigenvalues EBANDS = -5289.93458921
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.82268700 eV
energy without entropy = -845.83428414 energy(sigma->0) = -845.82655272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.6095080E-02 (-0.6869655E-03)
number of electron 560.0000213 magnetization
augmentation part 41.6920133 magnetization
Broyden mixing:
rms(total) = 0.32656E-01 rms(broyden)= 0.32652E-01
rms(prec ) = 0.44625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4858
2.4894 2.2858 1.0369 1.0369 1.0328 1.0328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.07260804
-Hartree energ DENC = -77960.86084944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41712564
PAW double counting = 82205.15103238 -81808.67453902
entropy T*S EENTRO = 0.01159721
eigenvalues EBANDS = -5275.65073773
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.81659192 eV
energy without entropy = -845.82818914 energy(sigma->0) = -845.82045766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.6108257E-02 (-0.8279024E-03)
number of electron 560.0000213 magnetization
augmentation part 41.6915207 magnetization
Broyden mixing:
rms(total) = 0.12954E-01 rms(broyden)= 0.12940E-01
rms(prec ) = 0.24231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5006
2.9148 2.5082 1.1454 1.1454 0.9223 0.9339 0.9339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.07260804
-Hartree energ DENC = -77984.67016211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58618547
PAW double counting = 81858.76324675 -81462.21333280
entropy T*S EENTRO = 0.01159732
eigenvalues EBANDS = -5252.07779732
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.81048367 eV
energy without entropy = -845.82208098 energy(sigma->0) = -845.81434944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.3281038E-03 (-0.5179365E-03)
number of electron 560.0000213 magnetization
augmentation part 41.6974696 magnetization
Broyden mixing:
rms(total) = 0.14986E-01 rms(broyden)= 0.14979E-01
rms(prec ) = 0.20317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5097
3.1647 2.5359 1.1500 1.1500 1.1512 1.1512 0.8875 0.8875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.07260804
-Hartree energ DENC = -78001.84513463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66903906
PAW double counting = 81774.77839016 -81378.17775556
entropy T*S EENTRO = 0.01159737
eigenvalues EBANDS = -5235.03607100
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.81015556 eV
energy without entropy = -845.82175293 energy(sigma->0) = -845.81402135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3078009E-02 (-0.3517128E-03)
number of electron 560.0000213 magnetization
augmentation part 41.6954514 magnetization
Broyden mixing:
rms(total) = 0.10776E-01 rms(broyden)= 0.10766E-01
rms(prec ) = 0.14178E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6261
3.5851 2.4306 2.4306 1.1081 1.1081 0.9923 0.9923 0.9941 0.9941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.07260804
-Hartree energ DENC = -78013.28770064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71106031
PAW double counting = 81815.13133882 -81418.52954075
entropy T*S EENTRO = 0.01159739
eigenvalues EBANDS = -5223.63976773
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.81323357 eV
energy without entropy = -845.82483096 energy(sigma->0) = -845.81709937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.5400733E-02 (-0.1421314E-03)
number of electron 560.0000213 magnetization
augmentation part 41.6940836 magnetization
Broyden mixing:
rms(total) = 0.39939E-02 rms(broyden)= 0.39872E-02
rms(prec ) = 0.58137E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7495
5.1263 2.7828 2.4813 1.0867 1.0867 1.0969 1.0969 0.9347 0.9015 0.9015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.07260804
-Hartree energ DENC = -78025.57235181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74630179
PAW double counting = 81933.41626756 -81536.82252144
entropy T*S EENTRO = 0.01159746
eigenvalues EBANDS = -5211.38770689
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.81863430 eV
energy without entropy = -845.83023176 energy(sigma->0) = -845.82250012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2489141E-02 (-0.6740305E-04)
number of electron 560.0000213 magnetization
augmentation part 41.6914664 magnetization
Broyden mixing:
rms(total) = 0.40411E-02 rms(broyden)= 0.40387E-02
rms(prec ) = 0.46965E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6922
5.4371 2.7557 2.4812 1.0580 1.0580 0.9545 0.9545 1.0331 1.0331 0.9246
0.9246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.07260804
-Hartree energ DENC = -78030.76605168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75952072
PAW double counting = 81937.45390354 -81540.86596861
entropy T*S EENTRO = 0.01159749
eigenvalues EBANDS = -5206.20390394
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.82112344 eV
energy without entropy = -845.83272094 energy(sigma->0) = -845.82498928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.9790974E-03 (-0.1345832E-04)
number of electron 560.0000213 magnetization
augmentation part 41.6923915 magnetization
Broyden mixing:
rms(total) = 0.23952E-02 rms(broyden)= 0.23943E-02
rms(prec ) = 0.29722E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7615
5.8712 2.7369 2.4709 1.4936 1.4936 1.1014 1.1014 0.9053 0.9771 0.9771
1.0045 1.0045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.07260804
-Hartree energ DENC = -78031.42752410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75223692
PAW double counting = 81925.02220012 -81528.43235928
entropy T*S EENTRO = 0.01159749
eigenvalues EBANDS = -5205.53803273
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.82210254 eV
energy without entropy = -845.83370003 energy(sigma->0) = -845.82596837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2868
total energy-change (2. order) :-0.1135920E-02 (-0.5454119E-05)
number of electron 560.0000213 magnetization
augmentation part 41.6924090 magnetization
Broyden mixing:
rms(total) = 0.11698E-02 rms(broyden)= 0.11691E-02
rms(prec ) = 0.15984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8616
7.1025 3.1438 2.5190 2.2761 0.9631 0.9631 1.1669 1.1669 1.0059 1.0059
1.0108 1.0108 0.8662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.07260804
-Hartree energ DENC = -78032.18386181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74915435
PAW double counting = 81914.69029009 -81518.10205684
entropy T*S EENTRO = 0.01159749
eigenvalues EBANDS = -5204.77814078
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.82323846 eV
energy without entropy = -845.83483595 energy(sigma->0) = -845.82710429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2463
total energy-change (2. order) :-0.6465756E-03 (-0.3013090E-05)
number of electron 560.0000213 magnetization
augmentation part 41.6925389 magnetization
Broyden mixing:
rms(total) = 0.10183E-02 rms(broyden)= 0.10180E-02
rms(prec ) = 0.11785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8599
7.3454 3.2165 2.4811 2.4251 1.2976 1.2976 1.0065 1.0065 1.0447 1.0447
0.9077 0.9077 1.0289 1.0289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.07260804
-Hartree energ DENC = -78032.70822656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74506795
PAW double counting = 81911.50926262 -81514.92220466
entropy T*S EENTRO = 0.01159750
eigenvalues EBANDS = -5204.24916092
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.82388504 eV
energy without entropy = -845.83548254 energy(sigma->0) = -845.82775087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2490
total energy-change (2. order) :-0.1587350E-03 (-0.2726410E-05)
number of electron 560.0000213 magnetization
augmentation part 41.6924926 magnetization
Broyden mixing:
rms(total) = 0.68875E-03 rms(broyden)= 0.68785E-03
rms(prec ) = 0.78649E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8367
7.5689 3.3522 2.6126 2.4544 1.1206 1.1206 1.2181 1.2181 1.0878 1.0878
0.9225 0.9398 0.9398 0.9537 0.9537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.07260804
-Hartree energ DENC = -78032.74489568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74586937
PAW double counting = 81909.79018186 -81513.20267977
entropy T*S EENTRO = 0.01159751
eigenvalues EBANDS = -5204.21389609
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.82404377 eV
energy without entropy = -845.83564128 energy(sigma->0) = -845.82790961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7277281E-04 (-0.5263331E-06)
number of electron 560.0000213 magnetization
augmentation part 41.6925979 magnetization
Broyden mixing:
rms(total) = 0.38326E-03 rms(broyden)= 0.38308E-03
rms(prec ) = 0.45445E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8827
7.8375 3.8201 2.7037 2.4826 1.5534 1.5534 1.1162 1.1162 0.9987 0.9987
1.1063 1.1063 0.9420 0.9420 0.9897 0.8567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.07260804
-Hartree energ DENC = -78032.73816808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74524360
PAW double counting = 81908.93510294 -81512.34697814
entropy T*S EENTRO = 0.01159750
eigenvalues EBANDS = -5204.22069340
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.82411655 eV
energy without entropy = -845.83571405 energy(sigma->0) = -845.82798238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.5186789E-04 (-0.5054997E-06)
number of electron 560.0000213 magnetization
augmentation part 41.6925605 magnetization
Broyden mixing:
rms(total) = 0.27543E-03 rms(broyden)= 0.27517E-03
rms(prec ) = 0.30899E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8933
8.1315 4.3670 2.8530 2.4895 1.5851 1.3847 1.3847 1.0672 1.0672 0.9780
0.9780 1.1394 1.0256 1.0256 0.9156 0.8968 0.8968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.07260804
-Hartree energ DENC = -78032.75291881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74609182
PAW double counting = 81909.28027446 -81512.69175358
entropy T*S EENTRO = 0.01159751
eigenvalues EBANDS = -5204.20723883
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.82416841 eV
energy without entropy = -845.83576592 energy(sigma->0) = -845.82803425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1078682E-04 (-0.2663590E-06)
number of electron 560.0000213 magnetization
augmentation part 41.6925132 magnetization
Broyden mixing:
rms(total) = 0.32246E-03 rms(broyden)= 0.32240E-03
rms(prec ) = 0.34410E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8869
8.1539 4.5940 2.9086 2.5142 2.0432 1.1950 1.1950 1.3398 1.3398 0.9918
0.9918 1.0575 1.0575 1.0477 1.0477 0.8755 0.8755 0.7355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.07260804
-Hartree energ DENC = -78032.75695710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74681573
PAW double counting = 81909.73448982 -81513.14586348
entropy T*S EENTRO = 0.01159751
eigenvalues EBANDS = -5204.20404071
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.82417920 eV
energy without entropy = -845.83577671 energy(sigma->0) = -845.82804504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.3904956E-05 (-0.1195210E-06)
number of electron 560.0000213 magnetization
augmentation part 41.6925132 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.07260804
-Hartree energ DENC = -78032.74955001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74699836
PAW double counting = 81910.24755887 -81513.65890175
entropy T*S EENTRO = 0.01159751
eigenvalues EBANDS = -5204.21166512
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.82418311 eV
energy without entropy = -845.83578061 energy(sigma->0) = -845.82804894
--------------------------------------------------------------------------------------------------------
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 -90.1758 2 -90.2235 3 -90.0029 4 -89.9892 5 -89.9234
6 -90.2020 7 -90.2712 8 -90.0752 9 -90.1730 10 -90.1599
11 -89.9685 12 -90.2667 13 -90.1920 14 -90.1168 15 -90.3151
16 -90.2026 17 -90.9200 18 -90.0023 19 -90.1956 20 -90.1715
21 -90.2074 22 -90.1140 23 -90.1035 24 -90.3336 25 -89.9867
26 -90.3981 27 -90.1697 28 -91.0226 29 -90.5559 30 -90.3821
31 -90.3048 32 -75.5055 33 -76.1534 34 -76.1032 35 -75.8019
36 -76.5191 37 -75.9612 38 -76.0993 39 -75.8891 40 -76.0699
41 -76.0344 42 -76.0769 43 -75.5129 44 -76.0887 45 -76.0681
46 -76.0949 47 -76.4286 48 -75.5309 49 -75.8591 50 -76.0601
51 -76.0835 52 -76.5027 53 -76.0775 54 -76.1131 55 -76.0162
56 -76.0615 57 -76.1688 58 -76.0606 59 -76.1990 60 -76.0260
61 -75.9896 62 -76.2187 63 -75.5352 64 -76.3340 65 -76.0874
66 -76.6408 67 -76.5645 68 -76.2606 69 -76.0664 70 -76.3421
71 -76.0793 72 -76.1533 73 -76.0611 74 -76.3189 75 -76.1579
76 -76.3925 77 -76.1842 78 -75.9960 79 -75.5596 80 -75.9552
81 -76.0505 82 -76.2429 83 -76.5617 84 -76.0850 85 -76.1082
86 -76.6827 87 -76.0611 88 -76.3265 89 -76.0476 90 -76.2420
91 -76.0756 92 -75.7794 93 -76.0950 94 -76.6592 95 -75.9338
96 -76.1645 97 -75.9449 98 -76.1621 99 -75.9739 100 -74.8968
101 -76.0061 102 -38.9934 103 -40.7443 104 -39.0325 105 -40.7206
106 -39.0045 107 -40.7782 108 -39.0373 109 -40.7788 110 -40.1227
111 -40.0491 112 -40.2742 113 -40.0108 114 -40.0098 115 -39.4625
116 -40.4429 117 -39.7395
E-fermi : -1.4430 XC(G=0): -6.1303 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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3 -21.6862 2.00000
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5 -21.4834 2.00000
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258 -3.0123 2.00000
259 -2.9764 2.00000
260 -2.9669 2.00000
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262 -2.9293 2.00000
263 -2.9090 2.00000
264 -2.8871 2.00000
265 -2.8226 2.00000
266 -2.8147 2.00000
267 -2.7800 2.00000
268 -2.7602 2.00000
269 -2.7503 2.00000
270 -2.6994 2.00000
271 -2.6640 2.00000
272 -2.6236 2.00000
273 -2.5933 2.00000
274 -2.5784 2.00000
275 -2.5606 2.00000
276 -2.5368 2.00000
277 -2.5212 2.00000
278 -2.4612 2.00000
279 -2.2672 2.00000
280 -1.6126 2.00267
281 2.7155 -0.00000
282 3.0767 -0.00000
283 3.6731 -0.00000
284 4.0802 0.00000
285 4.3449 0.00000
286 4.3701 0.00000
287 4.5173 0.00000
288 4.6560 0.00000
289 4.6858 0.00000
290 4.8773 0.00000
291 4.9879 0.00000
292 5.0683 0.00000
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294 5.2393 0.00000
295 5.2658 0.00000
296 5.3591 0.00000
297 5.3912 0.00000
298 5.4111 0.00000
299 5.5257 0.00000
300 5.5561 0.00000
301 5.6461 0.00000
302 5.7276 0.00000
303 5.7973 0.00000
304 5.8593 0.00000
305 5.8843 0.00000
306 5.9663 0.00000
307 6.0275 0.00000
308 6.0972 0.00000
309 6.1358 0.00000
310 6.2010 0.00000
311 6.2040 0.00000
312 6.2476 0.00000
313 6.3452 0.00000
314 6.3642 0.00000
315 6.3875 0.00000
316 6.4341 0.00000
317 6.4674 0.00000
318 6.4972 0.00000
319 6.5262 0.00000
320 6.5500 0.00000
321 6.5973 0.00000
322 6.6150 0.00000
323 6.6223 0.00000
324 6.6671 0.00000
325 6.7053 0.00000
326 6.7217 0.00000
327 6.7660 0.00000
328 6.7832 0.00000
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330 6.8402 0.00000
331 6.8806 0.00000
332 6.8995 0.00000
333 6.9452 0.00000
334 6.9570 0.00000
335 7.0049 0.00000
336 7.0339 0.00000
337 7.0694 0.00000
338 7.0956 0.00000
339 7.1362 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7345 2.00000
3 -21.6605 2.00000
4 -21.6054 2.00000
5 -21.5297 2.00000
6 -21.4955 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
19.194 26.785 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.785 37.381 -0.003 -0.001 -0.002 -0.005 -0.003 -0.003
-0.002 -0.003 4.281 -0.000 0.000 7.984 -0.000 0.000
-0.001 -0.001 -0.000 4.281 -0.000 -0.000 7.983 -0.000
-0.001 -0.002 0.000 -0.000 4.281 0.000 -0.000 7.984
-0.004 -0.005 7.984 -0.000 0.000 14.899 -0.001 0.000
-0.002 -0.003 -0.000 7.983 -0.000 -0.001 14.899 -0.001
-0.002 -0.003 0.000 -0.000 7.984 0.000 -0.001 14.899
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.198 0.008 0.074 -0.081 -0.005 -0.032
-7.077 3.881 -0.116 -0.003 -0.041 0.046 0.003 0.019
0.198 -0.116 5.979 0.059 -0.118 -1.968 -0.015 0.046
0.008 -0.003 0.059 6.440 0.020 -0.015 -2.147 -0.009
0.074 -0.041 -0.118 0.020 5.975 0.046 -0.009 -1.965
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-0.032 0.019 0.046 -0.009 -1.965 -0.018 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 57490.44842 57401.64087-68856.20520 -38.39639 350.69672 -122.73959
Hartree 67566.96169 67186.91157-56721.10453 12.54962 342.88506 -27.69442
E(xc) -2610.61278 -2609.08413 -2610.06744 0.71613 -0.14203 -0.22142
Local ************************117691.21572 47.68629 -699.05019 108.45381
n-local -805.24848 -797.01470 -783.42252 -10.12463 -1.08607 -4.49142
augment 337.12587 332.03583 329.10186 -0.12429 0.47268 3.00493
Kinetic 10553.09163 10470.89862 10421.82969 -3.58166 5.84407 44.63714
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.7790287 -27.3727179 -45.0552297 8.7250635 -0.3797582 0.9490252
in kB -13.5254383 -19.7149711 -32.4506524 6.2841540 -0.2735177 0.6835275
external PRESSURE = -21.8970206 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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0.916E+02 -.151E+03 -.698E+03 -.104E+03 0.174E+03 0.672E+03 0.129E+02 -.233E+02 0.262E+02 -.214E-03 0.670E-05 0.723E-03
-.106E+03 0.797E+02 -.912E+03 0.898E+02 -.104E+03 0.933E+03 0.164E+02 0.243E+02 -.208E+02 0.370E-03 -.412E-03 0.372E-03
0.141E+03 -.129E+03 -.870E+03 -.162E+03 0.138E+03 0.853E+03 0.205E+02 -.845E+01 0.163E+02 0.125E-04 -.454E-03 -.290E-04
-.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.525E-04 0.122E-03 0.505E-05
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.122E-03 -.156E-03 0.113E-03
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.582E-04 0.135E-03 0.703E-04
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.117E-03 0.440E-04 0.117E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.677E-04 0.119E-03 0.471E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.268E-06 -.141E-03 0.998E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.647E-04 0.126E-03 0.123E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.124E-04 0.338E-04 0.123E-03
-.315E+02 0.394E+02 -.276E+02 0.369E+02 -.425E+02 0.232E+02 -.551E+01 0.315E+01 0.451E+01 0.949E-04 -.531E-04 0.460E-04
0.455E+02 0.539E+02 -.956E+02 -.512E+02 -.584E+02 0.923E+02 0.575E+01 0.458E+01 0.333E+01 0.971E-05 0.112E-03 0.117E-03
0.468E+02 -.778E+02 -.145E+03 -.518E+02 0.845E+02 0.145E+03 0.500E+01 -.663E+01 0.490E+00 0.549E-04 -.243E-04 0.626E-04
-.245E+02 0.752E+02 -.161E+03 0.268E+02 -.829E+02 0.162E+03 -.237E+01 0.774E+01 -.417E+00 -.963E-04 0.491E-04 0.162E-03
0.298E+02 -.382E+01 -.197E+03 -.342E+02 0.131E+01 0.204E+03 0.430E+01 0.255E+01 -.645E+01 -.486E-04 -.322E-04 0.127E-03
-.897E+02 -.353E+02 -.150E+03 0.977E+02 0.392E+02 0.150E+03 -.764E+01 -.373E+01 -.302E+00 0.128E-03 -.429E-04 0.299E-04
-.539E+01 -.198E+02 -.199E+03 0.838E+01 0.201E+02 0.209E+03 -.224E+01 -.480E+00 -.883E+01 0.368E-04 -.790E-04 -.275E-04
0.535E+02 -.624E+02 -.187E+03 -.552E+02 0.647E+02 0.192E+03 0.148E+01 -.250E+01 -.585E+01 0.356E-04 -.107E-03 -.140E-03
-----------------------------------------------------------------------------------------------
-.996E+02 -.762E+02 0.453E+02 0.113E-11 0.117E-11 0.449E-11 0.997E+02 0.763E+02 -.453E+02 0.233E-02 -.452E-02 0.340E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 0.003443 0.101065 0.173450
3.60745 1.20693 7.19747 -0.071580 -0.053057 0.028342
2.95955 0.86623 14.26848 0.003624 0.052790 0.113028
0.94443 3.87244 3.50819 -0.012431 -0.034976 0.071447
0.87618 3.72096 10.83849 0.132953 0.451016 -0.224327
3.39064 3.61268 5.35788 -0.004865 0.013325 0.016487
3.35221 3.40493 12.60220 -0.074457 -0.261130 -0.473551
1.22142 6.14950 8.95038 -0.104319 -0.201100 0.290995
3.66488 6.08197 7.18600 -0.020865 0.002880 0.135959
3.14259 5.79707 14.43334 0.202122 0.124981 0.512226
1.07195 8.73013 3.43572 0.002589 -0.001249 0.068397
0.82611 8.53496 10.86184 0.273058 -0.159944 0.023890
3.47007 8.49364 5.35472 -0.005461 -0.039441 0.012769
3.33934 8.18754 12.62741 0.004824 0.130264 -0.005667
6.05402 1.68671 9.06180 0.024386 -0.033412 -0.109700
8.43817 0.96283 7.22206 0.075451 -0.015103 -0.005334
7.91143 1.19075 14.45737 -0.030409 0.079578 0.014563
5.77992 3.59475 3.48153 0.052119 -0.015636 0.083076
5.81259 4.13731 10.80144 -0.216992 0.793723 -0.104756
8.21829 3.38571 5.37797 0.024126 0.037432 0.014256
8.13912 3.44323 12.56108 -0.058628 -0.008878 0.008351
6.12592 6.61369 9.02469 -0.052534 -0.059590 0.196491
8.50051 5.89070 7.14882 0.061667 0.032822 0.116509
7.87982 6.37948 15.28313 0.465706 0.220561 0.068774
5.85112 8.47203 3.45956 0.038586 0.000913 0.098141
5.71534 9.01134 10.85393 0.439958 -0.646666 0.665346
8.31669 8.28469 5.30648 -0.000407 0.006306 -0.010607
8.16469 8.33486 12.77438 -0.040134 -0.088244 0.069517
9.39567 3.77858 15.24927 -0.118180 -0.002566 0.067124
5.27894 2.19593 15.27953 -0.078041 -0.076884 -0.117815
5.59479 5.04276 16.76112 0.652710 -0.259860 0.627685
0.66226 0.16681 2.42295 -0.009881 -0.009799 -0.017767
0.75887 0.29854 10.27441 -0.104420 0.004221 -0.089003
2.90234 2.36454 6.28998 0.000921 0.031948 -0.013011
2.94779 1.83889 12.94726 -0.009713 -0.072115 0.111743
1.46938 2.63659 2.52250 0.011069 0.027199 -0.025296
1.48663 2.71351 9.72389 -0.031393 -0.170077 -0.122600
4.03951 4.78911 6.27773 0.019949 -0.096884 -0.053803
3.48443 4.29274 13.97058 -0.028914 -0.002619 0.005603
4.49760 3.02877 4.31449 0.047096 -0.020087 -0.037174
4.33448 3.67200 11.26242 -0.481770 -0.613227 1.440222
2.13493 4.26225 4.55615 -0.059559 0.022756 -0.027383
1.90958 3.96731 12.04222 -0.036385 0.036560 -0.052152
2.56977 0.70314 8.34894 0.046521 -0.007257 -0.064615
1.47130 0.69940 14.92853 0.078904 -0.018433 -0.059722
0.10127 1.42851 7.87645 -0.054253 0.018899 -0.073344
8.73480 2.24854 15.42276 -0.008860 0.023495 -0.009377
0.45962 5.08884 2.57202 -0.005386 0.001833 -0.011043
0.65559 5.15467 10.10537 -0.244733 0.165265 -0.452501
2.96912 7.25033 6.28584 -0.016486 0.071130 -0.054934
3.68489 6.71890 13.20507 0.016947 -0.105505 -0.043695
1.58035 7.44972 2.50044 0.008889 -0.017345 -0.022190
1.36834 7.60243 9.65692 -0.024841 0.099218 -0.014270
4.07443 9.68731 6.28742 0.019959 -0.054901 -0.026338
3.64673 9.19694 13.85772 -0.013153 0.140309 0.054998
4.60886 7.90561 4.34981 0.035763 0.002927 -0.021963
4.25067 8.49844 11.33230 0.318482 0.073864 -0.325926
2.24022 9.12930 4.50392 -0.044693 0.024392 -0.023121
1.79365 8.42393 12.17221 -0.084401 -0.027618 -0.040094
2.66471 5.64461 8.39878 0.073502 0.024046 -0.108210
0.24468 6.27738 7.66230 -0.029601 0.058848 -0.113228
8.98714 5.25927 15.90014 -0.160384 -0.172943 -0.060079
5.40179 9.64412 2.45033 0.004671 -0.011683 -0.027244
5.57307 0.80063 10.34514 0.079533 -0.050141 0.202988
7.93010 1.91788 6.01076 -0.029057 0.046401 -0.008195
7.63654 1.95400 13.02532 -0.057660 -0.019640 0.057349
6.30340 2.32626 2.53849 -0.014809 0.012282 -0.021335
6.38445 3.18246 9.61212 0.076514 -0.083209 0.127602
8.53081 4.35370 6.64493 -0.011016 -0.110765 -0.081810
8.96271 4.17949 13.72774 0.013343 0.016740 0.003851
9.46665 3.22759 4.35691 0.077434 -0.024589 -0.048163
9.18737 3.20005 11.41404 1.242526 -0.305665 -1.876605
6.94432 3.96806 4.55966 -0.068581 0.016979 -0.034368
6.85087 4.25324 12.05259 -0.022843 0.017453 -0.013367
7.35881 0.96868 8.43178 -0.066404 0.018358 0.028762
6.48377 0.99825 15.26470 0.005919 0.394398 0.166138
4.91743 1.83061 7.91856 0.042358 0.005850 0.030651
3.84871 1.45174 15.52014 -0.127143 0.078385 0.042288
5.36508 4.78358 2.47861 -0.009107 0.012357 -0.048460
5.69316 5.66081 10.26478 -0.183114 0.092838 -0.373888
8.01512 6.79763 5.89224 -0.032797 0.059693 -0.043619
8.10830 6.98715 13.73860 -0.232832 0.032382 -0.029131
6.34351 7.18914 2.52059 0.008441 0.004394 -0.024937
6.28342 8.11344 9.62901 -0.016318 0.090996 -0.109848
8.63301 9.22321 6.59846 0.007836 -0.051244 -0.030225
8.63207 9.53621 13.90655 -0.183968 0.063609 0.104323
9.56397 8.15141 4.28599 0.085917 -0.022859 -0.035412
9.09184 8.09275 11.38789 -0.762198 0.291590 1.815599
7.04670 8.88143 4.49138 -0.084463 0.044939 -0.052120
6.72655 8.84174 12.16352 -0.009976 -0.029408 0.013073
7.52852 6.07982 8.43060 -0.001242 -0.015038 -0.055984
6.42342 5.69232 15.45657 0.033282 0.259148 -0.025152
5.03364 6.65883 7.83177 -0.024230 0.016442 -0.094009
3.99889 5.92588 15.88596 -0.410670 -0.230007 -0.731543
5.35945 3.46252 16.27789 -0.327546 -0.311564 -0.055175
5.27313 2.63256 13.67873 -0.035332 0.265921 -0.044390
8.08489 7.59277 16.36764 0.070385 0.144540 0.136283
1.17991 3.56787 15.76472 -0.033712 0.079593 -0.007042
1.61584 6.30681 14.68229 0.116613 -0.002167 0.161498
6.73375 4.71393 17.96604 0.297320 -0.238973 -0.143958
4.64878 5.85162 17.96088 -0.963501 0.059078 -1.216461
0.96997 1.11061 2.51920 0.001733 -0.016854 -0.004135
1.91101 2.92067 1.70578 0.006028 -0.016203 0.010438
0.89969 5.98315 2.57297 0.006373 0.001703 0.002025
2.01151 7.69841 1.66639 -0.002077 -0.010648 0.027961
5.73694 0.83651 2.53741 0.005189 -0.011876 -0.019391
6.67964 2.59178 1.68331 0.003698 -0.011275 0.011483
5.73957 5.70577 2.54378 0.014433 0.012319 0.001100
6.73312 7.44186 1.66745 0.009471 -0.017459 0.021011
5.98205 2.22319 13.13140 -0.066672 -0.010972 0.135525
0.78761 0.14340 14.50040 0.068527 0.062463 0.030434
7.48938 8.35441 16.28319 -0.017841 0.070981 0.033543
1.44607 2.62440 15.80165 -0.033061 0.034853 -0.022057
1.12322 5.98429 15.46183 -0.035473 0.032709 -0.045704
7.59189 5.15018 17.97708 0.292379 0.123861 -0.161356
4.89717 5.89270 18.87430 0.752269 -0.231476 0.913411
3.76133 6.31261 16.80467 -0.255745 -0.157560 -0.667043
-----------------------------------------------------------------------------------
total drift: 0.051766 0.055838 0.017911
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.8241831052 eV
energy without entropy= -845.8357806117 energy(sigma->0) = -845.82804894
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.629 0.981 0.498 2.108
4 0.627 0.982 0.503 2.113
5 0.622 0.991 0.525 2.137
6 0.619 0.975 0.509 2.103
7 0.603 0.919 0.465 1.987
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.969 0.488 2.082
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 0.997 0.527 2.150
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.943 0.467 2.029
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.035 0.560 2.232
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.937 0.462 2.017
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 0.598 0.887 0.428 1.914
29 0.622 0.953 0.471 2.045
30 0.618 0.951 0.476 2.045
31 0.587 0.874 0.430 1.892
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 1.236 2.977 0.006 4.219
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.237 3.000 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.235 2.972 0.005 4.212
42 1.234 2.991 0.005 4.230
43 1.236 3.001 0.006 4.243
44 1.235 2.991 0.006 4.232
45 1.239 2.968 0.010 4.216
46 1.230 3.005 0.005 4.240
47 1.236 2.959 0.006 4.201
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 2.994 0.006 4.236
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 2.989 0.007 4.237
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 4.230
61 1.233 3.001 0.005 4.240
62 1.241 2.945 0.006 4.192
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.232
65 1.234 2.997 0.006 4.237
66 1.242 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.998 0.007 4.246
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 1.237 2.998 0.006 4.241
75 1.232 3.004 0.005 4.241
76 1.241 2.940 0.006 4.188
77 1.231 3.005 0.005 4.241
78 1.242 2.972 0.007 4.221
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 1.228 2.961 0.004 4.194
83 1.238 2.972 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 2.945 0.005 4.183
87 1.229 3.009 0.004 4.242
88 1.238 2.957 0.006 4.201
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.212
91 1.231 3.007 0.005 4.244
92 1.240 2.973 0.006 4.219
93 1.231 3.007 0.005 4.242
94 1.234 2.977 0.007 4.218
95 1.226 2.989 0.004 4.219
96 1.243 2.982 0.010 4.235
97 1.244 2.956 0.011 4.211
98 1.245 2.957 0.011 4.212
99 1.244 2.960 0.010 4.215
100 1.242 2.959 0.010 4.211
101 1.239 2.974 0.010 4.223
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 0.153
111 0.147 0.006 0.000 0.153
112 0.153 0.006 0.000 0.160
113 0.147 0.006 0.000 0.153
114 0.149 0.006 0.000 0.155
115 0.156 0.006 0.000 0.163
116 0.160 0.006 0.000 0.167
117 0.130 0.006 0.000 0.136
--------------------------------------------------
tot 108.05 239.16 16.01 363.21
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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): 1081.675
User time (sec): 891.797
System time (sec): 189.878
Elapsed time (sec): 1081.979
Maximum memory used (kb): 941352.
Average memory used (kb): N/A
Minor page faults: 306154
Major page faults: 0
Voluntary context switches: 23177