./iterations/neb0_image06_iter6_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.30 21:12:30
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.348 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.322 0.595 0.616- 39 1.63 99 1.64 51 1.64 94 1.67
11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.085 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.840 0.539- 51 1.61 57 1.61 55 1.63 59 1.63
15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.425 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.657 0.652- 97 1.63 92 1.63 82 1.65 62 1.68
25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.838 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.544 0.215 0.651- 95 1.60 78 1.62 96 1.64 76 1.67
31 0.595 0.499 0.709- 92 1.61 95 1.63 100 1.65
32 0.068 0.017 0.103- 102 1.00 11 1.61
33 0.078 0.031 0.439- 12 1.62 1 1.63
34 0.298 0.243 0.268- 2 1.63 6 1.63
35 0.304 0.187 0.553- 3 1.64 7 1.65
36 0.151 0.271 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.356 0.439 0.595- 10 1.63 7 1.63
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.67
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.195 0.406 0.514- 5 1.60 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.073 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.658- 17 1.65 29 1.68
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.376 0.688 0.562- 14 1.61 10 1.64
52 0.162 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.780 0.412- 12 1.62 8 1.62
54 0.418 0.994 0.268- 2 1.63 13 1.63
55 0.374 0.944 0.592- 3 1.62 14 1.63
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.61 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.183 0.866 0.520- 12 1.63 14 1.63
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.928 0.541 0.678- 29 1.67 24 1.68
63 0.554 0.990 0.105- 106 1.00 25 1.61
64 0.572 0.082 0.442- 26 1.62 15 1.63
65 0.814 0.197 0.257- 16 1.62 20 1.62
66 0.783 0.200 0.556- 21 1.64 17 1.64
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.919 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.57 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.436 0.515- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.67
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.394 0.150 0.663- 30 1.62 3 1.65
79 0.551 0.491 0.106- 108 1.00 18 1.61
80 0.584 0.581 0.438- 19 1.62 22 1.62
81 0.823 0.698 0.252- 23 1.62 27 1.63
82 0.831 0.718 0.586- 28 1.65 24 1.65
83 0.651 0.738 0.108- 109 0.97 25 1.66
84 0.645 0.833 0.411- 26 1.62 22 1.62
85 0.886 0.947 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.594- 17 1.66 28 1.71
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.68
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.672 0.574 0.656- 31 1.61 24 1.63
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.403 0.611 0.678- 10 1.67
95 0.568 0.336 0.696- 30 1.60 31 1.63
96 0.543 0.272 0.585- 110 0.98 30 1.64
97 0.830 0.780 0.699- 112 0.97 24 1.63
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.164 0.647 0.625- 114 0.98 10 1.64
100 0.704 0.472 0.761- 115 0.98 31 1.65
101 0.454 0.627 0.775- 116 1.16
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 0.229 0.561- 96 0.98
111 0.082 0.016 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.148 0.269 0.674- 98 0.98
114 0.116 0.614 0.659- 99 0.98
115 0.791 0.516 0.769- 100 0.98
116 0.522 0.586 0.812- 101 1.16
117 0.359 0.691 0.723-
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.124541830 0.129961410 0.386084840
0.370210980 0.123859960 0.307220580
0.303764040 0.088765540 0.609100860
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342431660 0.348274040 0.536800080
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.321935890 0.594852070 0.615716820
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342342080 0.840078710 0.538935220
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.813314520 0.121385410 0.616579960
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834946670 0.353215550 0.536039600
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.817110370 0.657139380 0.651678570
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837802430 0.855815760 0.544882560
0.965003480 0.387522340 0.650711630
0.544125760 0.215419880 0.651008790
0.594751170 0.498621900 0.708586360
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.303770060 0.187471180 0.552536830
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.356148020 0.439062390 0.595090520
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.194677650 0.406425950 0.513956050
0.263719420 0.072158670 0.356370560
0.151418250 0.072655520 0.637255690
0.010392970 0.146599630 0.336202620
0.896508930 0.230400090 0.658010940
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.376293420 0.687996560 0.561702010
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374101450 0.943823380 0.591728420
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183419870 0.865794570 0.519628650
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.927672470 0.541197120 0.678058480
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.782900580 0.200325430 0.555948780
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.918578610 0.428776840 0.586104000
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.702558740 0.436227390 0.514592210
0.755190000 0.099409530 0.359906590
0.667991200 0.097137550 0.651110040
0.504645980 0.187864810 0.338000330
0.394469110 0.149680820 0.662691980
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.830706250 0.718359980 0.586052320
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.886044500 0.978129070 0.593501980
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690024230 0.907451500 0.519307480
0.772605710 0.623934630 0.359856240
0.671721400 0.574317840 0.656464450
0.516571310 0.683355240 0.334295690
0.402629250 0.610852110 0.678414180
0.567662500 0.335907530 0.696200140
0.542708910 0.271542980 0.584844800
0.829692910 0.779960980 0.698810660
0.120801410 0.365753150 0.672858370
0.163990740 0.647479690 0.624797810
0.703588360 0.472028440 0.761140800
0.454123590 0.627123010 0.775391660
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
0.614353300 0.229454410 0.561070690
0.081672200 0.015680840 0.618891700
0.768512580 0.858225410 0.694957810
0.147581690 0.268858770 0.674157480
0.115656580 0.614177860 0.658528530
0.791153660 0.516213970 0.769407550
0.521850690 0.585716770 0.812209690
0.359485210 0.691192520 0.723062540
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
0.30376404 0.08876554 0.60910086
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34243166 0.34827404 0.53680008
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32193589 0.59485207 0.61571682
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34234208 0.84007871 0.53893522
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81331452 0.12138541 0.61657996
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83494667 0.35321555 0.53603960
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81711037 0.65713938 0.65167857
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83780243 0.85581576 0.54488256
0.96500348 0.38752234 0.65071163
0.54412576 0.21541988 0.65100879
0.59475117 0.49862190 0.70858636
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30377006 0.18747118 0.55253683
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35614802 0.43906239 0.59509052
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19467765 0.40642595 0.51395605
0.26371942 0.07215867 0.35637056
0.15141825 0.07265552 0.63725569
0.01039297 0.14659963 0.33620262
0.89650893 0.23040009 0.65801094
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37629342 0.68799656 0.56170201
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37410145 0.94382338 0.59172842
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18341987 0.86579457 0.51962865
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92767247 0.54119712 0.67805848
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78290058 0.20032543 0.55594878
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91857861 0.42877684 0.58610400
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70255874 0.43622739 0.51459221
0.75519000 0.09940953 0.35990659
0.66799120 0.09713755 0.65111004
0.50464598 0.18786481 0.33800033
0.39446911 0.14968082 0.66269198
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.83070625 0.71835998 0.58605232
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88604450 0.97812907 0.59350198
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69002423 0.90745150 0.51930748
0.77260571 0.62393463 0.35985624
0.67172140 0.57431784 0.65646445
0.51657131 0.68335524 0.33429569
0.40262925 0.61085211 0.67841418
0.56766250 0.33590753 0.69620014
0.54270891 0.27154298 0.58484480
0.82969291 0.77996098 0.69881066
0.12080141 0.36575315 0.67285837
0.16399074 0.64747969 0.62479781
0.70358836 0.47202844 0.76114080
0.45412359 0.62712301 0.77539166
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
0.61435330 0.22945441 0.56107069
0.08167220 0.01568084 0.61889170
0.76851258 0.85822541 0.69495781
0.14758169 0.26885877 0.67415748
0.11565658 0.61417786 0.65852853
0.79115366 0.51621397 0.76940755
0.52185069 0.58571677 0.81220969
0.35948521 0.69119252 0.72306254
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.95997401 0.86495983 14.26982004
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33676367 3.39369369 12.57598050
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.13704633 5.79642892 14.42481663
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33589078 8.18599578 12.62600187
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.92519694 1.18281828 14.44503800
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13598754 3.44184535 12.55816422
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.96218492 6.40337640 15.26731700
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16381497 8.33934263 12.76533425
9.40330271 3.77614169 15.24466384
5.30213553 2.09912025 15.25162561
5.79544572 4.85873135 16.60053449
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.96003267 1.82677917 12.94465604
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.47042027 4.27836443 13.94159027
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.89700132 3.96034451 12.04079787
2.56976642 0.70313717 8.34893544
1.47546788 0.70797864 14.92942238
0.10127243 1.42851371 7.87644740
8.73586990 2.24509220 15.41566974
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.66672350 6.70405864 13.15937495
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64536424 9.19691704 13.86282407
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78730191 8.43657934 12.17369373
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
9.03953740 5.27359792 15.88533709
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.62883378 1.95203509 13.02459011
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.95092392 4.17813874 13.73105696
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.84595718 4.25073928 12.05570163
7.35881302 0.96867827 8.43177642
6.50912001 0.94653937 15.25399766
4.91743192 1.83061483 7.91856357
3.84383324 1.45853781 15.52533565
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.09466753 6.99992952 13.72984622
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.63390114 9.53120266 13.90437447
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72381690 8.84249780 12.16616946
7.52851727 6.07981869 8.43059684
6.54546827 5.59633681 15.37943907
5.03363615 6.65883213 7.83177245
3.92334825 5.95233843 15.89367032
5.53148505 3.27319046 16.31035410
5.28832929 2.64600169 13.70155682
8.08479322 7.60018938 16.37151252
1.17712760 3.56401573 15.76351058
1.59797825 6.30924929 14.63756316
6.85599013 4.59959617 17.83176310
4.42512558 6.11088729 18.16562769
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
5.98645515 2.23587720 13.14458458
0.79584005 0.15279912 14.49919670
7.48863250 8.36282303 16.28124919
1.43808321 2.61984589 15.79394571
1.12699473 5.98474560 15.42779567
7.70925443 5.03015411 18.02543387
5.08508012 5.70741164 19.02818871
3.50293892 6.73520110 16.93967781
--------------------------------------------------------------------------------------------------------
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 426131. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12065. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4224938E+04 (-0.2384543E+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 = 46024.48399787
-Hartree energ DENC = -76155.18835759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.60896498
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02483567
eigenvalues EBANDS = -1916.05115924
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.93819809 eV
energy without entropy = 4224.91336242 energy(sigma->0) = 4224.92991953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4648463E+04 (-0.4550778E+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 = 46024.48399787
-Hartree energ DENC = -76155.18835759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.60896498
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01786481
eigenvalues EBANDS = -6564.50763618
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.52524971 eV
energy without entropy = -423.54311452 energy(sigma->0) = -423.53120464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5145904E+03 (-0.5121984E+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 = 46024.48399787
-Hartree energ DENC = -76155.18835759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.60896498
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01244794
eigenvalues EBANDS = -7079.09263945
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -938.11566984 eV
energy without entropy = -938.12811779 energy(sigma->0) = -938.11981916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1241911E+02 (-0.1237371E+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 = 46024.48399787
-Hartree energ DENC = -76155.18835759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.60896498
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01234318
eigenvalues EBANDS = -7091.51163981
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -950.53477497 eV
energy without entropy = -950.54711815 energy(sigma->0) = -950.53888936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3980087E+00 (-0.3975074E+00)
number of electron 560.0000279 magnetization
augmentation part 51.8207349 magnetization
Broyden mixing:
rms(total) = 0.81129E+01 rms(broyden)= 0.81074E+01
rms(prec ) = 0.84265E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.48399787
-Hartree energ DENC = -76155.18835759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.60896498
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01232338
eigenvalues EBANDS = -7091.90962872
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -950.93278367 eV
energy without entropy = -950.94510705 energy(sigma->0) = -950.93689147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) : 0.1079827E+03 (-0.4720641E+02)
number of electron 560.0000241 magnetization
augmentation part 42.0770706 magnetization
Broyden mixing:
rms(total) = 0.37622E+01 rms(broyden)= 0.37599E+01
rms(prec ) = 0.37955E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1252
1.1252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.48399787
-Hartree energ DENC = -77463.64210619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.33670349
PAW double counting = 45797.44050499 -45400.70980679
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5735.58814886
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.95008857 eV
energy without entropy = -842.96168450 energy(sigma->0) = -842.95395388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) : 0.5285730E+00 (-0.1466888E+01)
number of electron 560.0000239 magnetization
augmentation part 41.4947266 magnetization
Broyden mixing:
rms(total) = 0.14670E+01 rms(broyden)= 0.14667E+01
rms(prec ) = 0.14956E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2671
1.2352 1.2989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.48399787
-Hartree energ DENC = -77664.86890791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1808.66849688
PAW double counting = 65096.93136903 -64699.71128641
entropy T*S EENTRO = 0.01160454
eigenvalues EBANDS = -5544.65396053
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.42151553 eV
energy without entropy = -842.43312007 energy(sigma->0) = -842.42538371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.3444050E+00 (-0.1116041E+00)
number of electron 560.0000239 magnetization
augmentation part 41.6343671 magnetization
Broyden mixing:
rms(total) = 0.61570E+00 rms(broyden)= 0.61566E+00
rms(prec ) = 0.63400E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4619
1.0561 1.0561 2.2734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.48399787
-Hartree energ DENC = -77766.84075894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1812.86848104
PAW double counting = 75142.57810705 -74745.49022161
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5446.40548277
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.07711056 eV
energy without entropy = -842.08870638 energy(sigma->0) = -842.08097583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.4104393E-01 (-0.5001488E-01)
number of electron 560.0000239 magnetization
augmentation part 41.6269084 magnetization
Broyden mixing:
rms(total) = 0.13984E+00 rms(broyden)= 0.13972E+00
rms(prec ) = 0.15395E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3769
2.5311 1.1169 1.1169 0.7429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.48399787
-Hartree energ DENC = -77872.80593901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1817.53014340
PAW double counting = 81872.89102592 -81476.17546819
entropy T*S EENTRO = 0.01159599
eigenvalues EBANDS = -5344.68859359
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.03606663 eV
energy without entropy = -842.04766262 energy(sigma->0) = -842.03993196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) : 0.2017994E-01 (-0.1104835E-01)
number of electron 560.0000239 magnetization
augmentation part 41.5698141 magnetization
Broyden mixing:
rms(total) = 0.69693E-01 rms(broyden)= 0.69657E-01
rms(prec ) = 0.79053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3879
2.5514 1.6375 1.0122 1.0122 0.7260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.48399787
-Hartree energ DENC = -77908.61789867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1818.91243160
PAW double counting = 82840.65844522 -82444.02759743
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5310.15403209
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.01588668 eV
energy without entropy = -842.02748251 energy(sigma->0) = -842.01975196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.2183474E-02 (-0.1853885E-02)
number of electron 560.0000239 magnetization
augmentation part 41.5653940 magnetization
Broyden mixing:
rms(total) = 0.32965E-01 rms(broyden)= 0.32952E-01
rms(prec ) = 0.43253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4170
2.5774 2.0754 1.0466 1.0466 0.9790 0.7768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.48399787
-Hartree energ DENC = -77928.69575616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.19447760
PAW double counting = 82380.98478657 -81984.25853958
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5290.45143633
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.01370321 eV
energy without entropy = -842.02529904 energy(sigma->0) = -842.01756849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.2695282E-02 (-0.6407851E-03)
number of electron 560.0000239 magnetization
augmentation part 41.5682572 magnetization
Broyden mixing:
rms(total) = 0.14125E-01 rms(broyden)= 0.14114E-01
rms(prec ) = 0.24568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4509
2.7415 2.5283 1.1315 1.1315 0.7999 0.9118 0.9118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.48399787
-Hartree energ DENC = -77944.59909917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.32261384
PAW double counting = 82123.82708411 -81727.03938564
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.73498577
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.01100793 eV
energy without entropy = -842.02260377 energy(sigma->0) = -842.01487321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.3930608E-03 (-0.3878028E-03)
number of electron 560.0000239 magnetization
augmentation part 41.5704980 magnetization
Broyden mixing:
rms(total) = 0.11672E-01 rms(broyden)= 0.11665E-01
rms(prec ) = 0.17904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4434
2.8630 2.5616 1.1269 1.1269 1.1357 1.1357 0.7986 0.7986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.48399787
-Hartree energ DENC = -77959.26986181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.40470038
PAW double counting = 81965.77303218 -81568.94437088
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5260.18766556
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.01140099 eV
energy without entropy = -842.02299682 energy(sigma->0) = -842.01526627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2555287E-02 (-0.1775062E-03)
number of electron 560.0000239 magnetization
augmentation part 41.5690916 magnetization
Broyden mixing:
rms(total) = 0.89487E-02 rms(broyden)= 0.89443E-02
rms(prec ) = 0.13144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4439
3.0935 2.5432 1.7045 1.0666 1.0666 1.0226 0.8218 0.8383 0.8383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.48399787
-Hartree energ DENC = -77968.48395050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.45143689
PAW double counting = 81992.71392421 -81595.88608523
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5251.02204634
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.01395628 eV
energy without entropy = -842.02555211 energy(sigma->0) = -842.01782155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.3942705E-02 (-0.7812263E-04)
number of electron 560.0000239 magnetization
augmentation part 41.5691179 magnetization
Broyden mixing:
rms(total) = 0.38386E-02 rms(broyden)= 0.38344E-02
rms(prec ) = 0.67453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6466
4.6345 2.6559 2.4892 1.0500 1.0500 1.0737 1.0737 0.7976 0.8206 0.8206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.48399787
-Hartree energ DENC = -77978.11801664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.48348668
PAW double counting = 82051.41468982 -81654.58545776
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5241.42536577
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.01789898 eV
energy without entropy = -842.02949482 energy(sigma->0) = -842.02176426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.3420028E-02 (-0.7540562E-04)
number of electron 560.0000239 magnetization
augmentation part 41.5684777 magnetization
Broyden mixing:
rms(total) = 0.35245E-02 rms(broyden)= 0.35218E-02
rms(prec ) = 0.44252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7208
5.4861 2.6294 2.4814 1.5412 1.0703 1.0703 1.0342 1.0342 0.8231 0.8231
0.9352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.48399787
-Hartree energ DENC = -77985.48927233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.50350627
PAW double counting = 82091.87249933 -81695.04740853
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5234.07340844
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.02131901 eV
energy without entropy = -842.03291485 energy(sigma->0) = -842.02518429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1808437E-02 (-0.3754514E-04)
number of electron 560.0000239 magnetization
augmentation part 41.5676246 magnetization
Broyden mixing:
rms(total) = 0.25447E-02 rms(broyden)= 0.25419E-02
rms(prec ) = 0.30057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6844
5.5317 2.6981 2.4788 1.8623 1.0340 1.0340 0.8462 0.8462 1.0018 1.0018
0.9390 0.9390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.48399787
-Hartree energ DENC = -77987.50426401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.50437548
PAW double counting = 82076.64613143 -81679.82237575
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5232.05975929
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.02312745 eV
energy without entropy = -842.03472328 energy(sigma->0) = -842.02699272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2778
total energy-change (2. order) :-0.6281351E-03 (-0.4736503E-05)
number of electron 560.0000239 magnetization
augmentation part 41.5679370 magnetization
Broyden mixing:
rms(total) = 0.14361E-02 rms(broyden)= 0.14355E-02
rms(prec ) = 0.17657E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7829
6.5538 2.9855 2.4494 2.4494 1.0172 1.0172 1.0680 1.0680 1.0419 1.0419
0.8381 0.8239 0.8239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.48399787
-Hartree energ DENC = -77988.03662861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.49937339
PAW double counting = 82076.26122268 -81679.43732562
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5231.52316210
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.02375558 eV
energy without entropy = -842.03535142 energy(sigma->0) = -842.02762086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2778
total energy-change (2. order) :-0.4950659E-03 (-0.4603631E-05)
number of electron 560.0000239 magnetization
augmentation part 41.5681863 magnetization
Broyden mixing:
rms(total) = 0.71327E-03 rms(broyden)= 0.71191E-03
rms(prec ) = 0.89167E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7993
7.0763 3.2799 2.5940 2.3957 1.0154 1.0154 1.0398 1.0398 1.0794 1.0794
0.9946 0.8931 0.8434 0.8434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.48399787
-Hartree energ DENC = -77988.58768275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.49571410
PAW double counting = 82074.63228465 -81677.80825432
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5230.96907702
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.02425065 eV
energy without entropy = -842.03584648 energy(sigma->0) = -842.02811593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1373293E-03 (-0.1248750E-05)
number of electron 560.0000239 magnetization
augmentation part 41.5681899 magnetization
Broyden mixing:
rms(total) = 0.57564E-03 rms(broyden)= 0.57546E-03
rms(prec ) = 0.68540E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8100
7.4719 3.5494 2.6049 2.3514 1.6273 1.0521 1.0521 1.0966 1.0966 1.0367
1.0367 0.8245 0.8245 0.8243 0.7010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.48399787
-Hartree energ DENC = -77988.71794321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.49579204
PAW double counting = 82075.60401152 -81678.77968188
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5230.83933113
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.02438798 eV
energy without entropy = -842.03598381 energy(sigma->0) = -842.02825326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.8308518E-04 (-0.6032510E-06)
number of electron 560.0000239 magnetization
augmentation part 41.5682383 magnetization
Broyden mixing:
rms(total) = 0.31235E-03 rms(broyden)= 0.31216E-03
rms(prec ) = 0.38719E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8228
7.6597 3.7671 2.6281 2.3673 2.1441 0.9730 0.9730 1.0660 1.0660 1.0954
1.0954 0.9002 0.9002 0.8317 0.8317 0.8667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.48399787
-Hartree energ DENC = -77988.73904987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.49571430
PAW double counting = 82075.73587114 -81678.91117759
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5230.81859375
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.02447106 eV
energy without entropy = -842.03606690 energy(sigma->0) = -842.02833634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3476338E-04 (-0.2259083E-06)
number of electron 560.0000239 magnetization
augmentation part 41.5681861 magnetization
Broyden mixing:
rms(total) = 0.19814E-03 rms(broyden)= 0.19807E-03
rms(prec ) = 0.24186E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8666
7.9153 4.2211 2.8109 2.5106 2.1653 1.0568 1.0568 1.3296 1.1051 1.1051
1.1376 1.1376 0.9059 0.8387 0.8387 0.7989 0.7989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.48399787
-Hartree energ DENC = -77988.76879116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.49705119
PAW double counting = 82075.40476819 -81678.58008044
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5230.79021830
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.02450582 eV
energy without entropy = -842.03610166 energy(sigma->0) = -842.02837110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.1569715E-04 (-0.2522905E-06)
number of electron 560.0000239 magnetization
augmentation part 41.5681421 magnetization
Broyden mixing:
rms(total) = 0.13879E-03 rms(broyden)= 0.13863E-03
rms(prec ) = 0.15509E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8828
7.9634 4.7870 2.9410 2.5831 2.2645 1.5702 1.0222 1.0222 1.1184 1.1184
1.1407 1.1407 0.9643 0.9643 0.8267 0.8267 0.8186 0.8186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.48399787
-Hartree energ DENC = -77988.78053234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.49764622
PAW double counting = 82075.00033416 -81678.17561504
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5230.77911922
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.02452152 eV
energy without entropy = -842.03611736 energy(sigma->0) = -842.02838680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2163404E-05 (-0.1005629E-06)
number of electron 560.0000239 magnetization
augmentation part 41.5681421 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.48399787
-Hartree energ DENC = -77988.78008929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.49746004
PAW double counting = 82075.06407538 -81678.23922987
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5230.77950464
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.02452368 eV
energy without entropy = -842.03611952 energy(sigma->0) = -842.02838896
--------------------------------------------------------------------------------------------------------
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 -90.2631 2 -90.2807 3 -90.1775 4 -89.9826 5 -90.0351
6 -90.2269 7 -90.3423 8 -90.1609 9 -90.2286 10 -89.8581
11 -89.9578 12 -90.3599 13 -90.2151 14 -90.1637 15 -90.4072
16 -90.2607 17 -91.0803 18 -89.9952 19 -90.3341 20 -90.1976
21 -90.3750 22 -90.2025 23 -90.1601 24 -90.6677 25 -89.9760
26 -90.5043 27 -90.1931 28 -91.1759 29 -90.7177 30 -90.4786
31 -90.9559 32 -75.4818 33 -76.2459 34 -76.1450 35 -75.9842
36 -76.4950 37 -76.0738 38 -76.1399 39 -75.8170 40 -76.0781
41 -76.2047 42 -76.0868 43 -75.7176 44 -76.1625 45 -76.2633
46 -76.1655 47 -76.6098 48 -75.5096 49 -75.9656 50 -76.0998
51 -75.9909 52 -76.4704 53 -76.1729 54 -76.1532 55 -76.1546
56 -76.0672 57 -76.2310 58 -76.0679 59 -76.2680 60 -76.0995
61 -76.0577 62 -76.4335 63 -75.5092 64 -76.4398 65 -76.1274
66 -76.8341 67 -76.5432 68 -76.3728 69 -76.1114 70 -76.5114
71 -76.0889 72 -76.3034 73 -76.0718 74 -76.4752 75 -76.2364
76 -76.6506 77 -76.2582 78 -76.2744 79 -75.5352 80 -76.0615
81 -76.0879 82 -76.5373 83 -76.5319 84 -76.1858 85 -76.1519
86 -76.8708 87 -76.0672 88 -76.4782 89 -76.0553 90 -76.4021
91 -76.1522 92 -76.4280 93 -76.1637 94 -75.8456 95 -76.5874
96 -76.3561 97 -76.2650 98 -76.2561 99 -75.8117 100 -75.8518
101 -74.2324 102 -38.9695 103 -40.7111 104 -39.0077 105 -40.6757
106 -38.9796 107 -40.7514 108 -39.0107 109 -40.7400 110 -40.3476
111 -40.2731 112 -40.4990 113 -40.1157 114 -39.9219 115 -40.1337
116 -37.3138 117 -38.2168
E-fermi : -0.6020 XC(G=0): -6.1575 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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279 -1.4583 2.00000
280 -0.7703 1.99984
281 2.1350 -0.00000
282 2.9681 -0.00000
283 3.1131 -0.00000
284 3.3581 -0.00000
285 3.7079 -0.00000
286 4.3971 -0.00000
287 4.4015 -0.00000
288 4.4231 -0.00000
289 4.4969 -0.00000
290 4.6127 -0.00000
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295 5.2107 0.00000
296 5.2356 0.00000
297 5.3125 0.00000
298 5.3333 0.00000
299 5.4025 0.00000
300 5.4458 0.00000
301 5.4705 0.00000
302 5.5491 0.00000
303 5.6938 0.00000
304 5.7681 0.00000
305 5.7784 0.00000
306 5.8539 0.00000
307 5.9007 0.00000
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309 6.0392 0.00000
310 6.1033 0.00000
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312 6.1964 0.00000
313 6.2299 0.00000
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315 6.2982 0.00000
316 6.3306 0.00000
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336 6.9426 0.00000
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339 7.0352 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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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
19.205 26.799 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002
26.799 37.402 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.987 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.986 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.987
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-0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.905
total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.201 0.013 0.074 -0.082 -0.007 -0.033
-7.078 3.881 -0.119 -0.008 -0.042 0.047 0.004 0.019
0.201 -0.119 5.980 0.059 -0.118 -1.968 -0.016 0.046
0.013 -0.008 0.059 6.440 0.021 -0.016 -2.147 -0.009
0.074 -0.042 -0.118 0.021 5.975 0.046 -0.009 -1.965
-0.082 0.047 -1.968 -0.016 0.046 0.668 0.005 -0.017
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-0.033 0.019 0.046 -0.009 -1.965 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57543.09296 57657.21775-69176.01517 17.54577 309.50033 -135.17997
Hartree 67589.85684 67336.83292-56937.87211 31.51164 353.37848 -80.49263
E(xc) -2608.48874 -2606.84722 -2608.34389 0.66182 -0.15806 -0.21426
Local ************************118209.51606 -29.46426 -677.90816 182.59021
n-local -799.70991 -789.57410 -774.80064 -9.67107 -3.29688 -0.89481
augment 335.86301 330.33887 328.82474 0.40354 1.05086 2.23179
Kinetic 10537.82569 10451.79563 10428.25904 3.62646 16.27900 32.16622
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.5116970 -30.0513360 -46.8347747 14.6139088 -1.1544241 0.2065380
in kB -16.9341031 -21.6442234 -33.7323548 10.5255456 -0.8314643 0.1487573
external PRESSURE = -24.1035604 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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0.987E+02 -.112E+03 -.795E+03 -.113E+03 0.120E+03 0.783E+03 0.179E+02 -.104E+02 0.133E+02 -.285E-03 0.740E-04 0.271E-03
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 -.165E-05 -.806E-05 -.300E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.119E-03 -.129E-03 0.137E-03
-.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 0.140E-04 0.418E-04 0.245E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.721E+01 -.117E-03 0.532E-05 0.139E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 0.133E-04 0.461E-05 0.875E-06
-.409E+02 -.153E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.518E-04 -.132E-03 0.170E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.327E+00 -.343E-05 0.206E-04 0.501E-04
-.418E+02 -.148E+02 0.212E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.541E-04 0.675E-05 0.161E-03
-.298E+02 0.388E+02 -.269E+02 0.353E+02 -.419E+02 0.222E+02 -.547E+01 0.317E+01 0.463E+01 0.818E-04 -.717E-04 0.201E-04
0.454E+02 0.541E+02 -.953E+02 -.512E+02 -.588E+02 0.919E+02 0.578E+01 0.463E+01 0.339E+01 -.167E-04 0.111E-04 0.799E-04
0.481E+02 -.751E+02 -.146E+03 -.531E+02 0.817E+02 0.145E+03 0.500E+01 -.660E+01 0.516E+00 0.548E-04 -.778E-04 0.735E-04
-.257E+02 0.747E+02 -.161E+03 0.281E+02 -.824E+02 0.162E+03 -.234E+01 0.778E+01 -.371E+00 -.491E-05 -.899E-04 0.147E-03
0.266E+02 -.340E+01 -.198E+03 -.307E+02 0.825E+00 0.204E+03 0.413E+01 0.260E+01 -.658E+01 -.857E-04 -.232E-04 0.247E-03
-.835E+02 -.341E+02 -.163E+03 0.903E+02 0.377E+02 0.164E+03 -.723E+01 -.341E+01 -.181E+01 -.104E-04 -.379E-04 0.127E-04
-.219E+02 0.985E+01 -.156E+03 0.214E+02 -.935E+01 0.156E+03 -.242E+01 0.153E+01 -.304E+01 -.406E-04 -.119E-04 -.397E-04
0.382E+02 -.552E+02 -.156E+03 -.366E+02 0.531E+02 0.155E+03 0.711E+00 -.123E+01 -.140E+01 0.443E-05 -.206E-05 0.913E-04
-----------------------------------------------------------------------------------------------
-.792E+02 -.830E+02 0.522E+02 0.647E-12 -.497E-13 0.909E-12 0.793E+02 0.830E+02 -.522E+02 0.510E-03 -.242E-02 0.247E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.003274 0.069548 0.116017
3.60745 1.20693 7.19747 -0.077293 -0.059040 -0.032110
2.95997 0.86496 14.26982 -0.045530 0.018914 0.058836
0.94443 3.87244 3.50819 -0.009435 -0.031657 0.013501
0.87618 3.72096 10.83849 -0.132096 0.428858 -0.560222
3.39064 3.61268 5.35788 -0.007029 0.015979 -0.042923
3.33676 3.39369 12.57598 -0.011408 -0.064926 -0.071227
1.22142 6.14950 8.95038 -0.094166 -0.195230 0.235744
3.66488 6.08197 7.18600 -0.025335 0.003957 0.079008
3.13705 5.79643 14.42482 0.207415 0.162638 0.517255
1.07195 8.73013 3.43572 0.007529 -0.006095 0.006400
0.82611 8.53496 10.86184 0.310612 -0.118335 -0.040060
3.47007 8.49364 5.35472 -0.007015 -0.038977 -0.048342
3.33589 8.18600 12.62600 -0.052268 0.118741 -0.042920
6.05402 1.68671 9.06180 0.024453 -0.054097 -0.170657
8.43817 0.96283 7.22206 0.075116 -0.022239 -0.066584
7.92520 1.18282 14.44504 0.003179 0.085930 0.100601
5.77992 3.59475 3.48153 0.049852 -0.009556 0.024731
5.81259 4.13731 10.80144 -0.242861 0.826276 -0.186220
8.21829 3.38571 5.37797 0.023446 0.043574 -0.045432
8.13599 3.44185 12.55816 -0.055754 -0.020588 0.023959
6.12592 6.61369 9.02469 -0.058017 -0.063202 0.140017
8.50051 5.89070 7.14882 0.057853 0.028148 0.056526
7.96218 6.40338 15.26732 0.145136 -0.068928 0.057775
5.85112 8.47203 3.45956 0.036959 -0.000938 0.034986
5.71534 9.01134 10.85393 0.326439 -0.660798 0.620776
8.31669 8.28469 5.30648 -0.000874 0.012353 -0.072516
8.16381 8.33934 12.76533 0.009051 0.053711 -0.014450
9.40330 3.77614 15.24466 -0.078054 -0.017275 -0.031262
5.30214 2.09912 15.25163 -0.061925 -0.359512 -0.267962
5.79545 4.85873 16.60053 -1.713464 1.457562 2.332365
0.66226 0.16681 2.42295 -0.010994 -0.012782 0.003623
0.75887 0.29854 10.27441 -0.127276 0.022581 -0.099682
2.90234 2.36454 6.28998 0.002412 0.018460 0.016470
2.96003 1.82678 12.94466 0.010850 0.009735 -0.034203
1.46938 2.63659 2.52250 0.007330 0.034828 -0.004929
1.48663 2.71351 9.72389 -0.025955 -0.153728 -0.097715
4.03951 4.78911 6.27773 0.021972 -0.082667 -0.024935
3.47042 4.27836 13.94159 0.046140 0.360628 0.319000
4.49760 3.02877 4.31449 0.033960 -0.020951 -0.007976
4.33448 3.67200 11.26242 -0.471571 -0.680109 1.291532
2.13493 4.26225 4.55615 -0.045074 0.021122 0.002234
1.89700 3.96034 12.04080 0.016835 0.021555 0.008738
2.56977 0.70314 8.34894 0.034620 -0.002248 -0.036717
1.47547 0.70798 14.92942 0.011168 0.016655 0.005062
0.10127 1.42851 7.87645 -0.040928 0.025510 -0.046319
8.73587 2.24509 15.41567 -0.035085 0.042408 -0.004203
0.45962 5.08884 2.57202 -0.007228 -0.007188 0.010978
0.65559 5.15467 10.10537 -0.247942 0.145025 -0.424459
2.96912 7.25033 6.28584 -0.015346 0.056786 -0.025387
3.66672 6.70406 13.15937 0.005977 -0.221330 0.169404
1.58035 7.44972 2.50044 0.003032 -0.007449 0.002516
1.36834 7.60243 9.65692 -0.034104 0.107386 0.018702
4.07443 9.68731 6.28742 0.021359 -0.037882 0.003783
3.64536 9.19692 13.86282 0.020094 -0.029061 -0.022886
4.60886 7.90561 4.34981 0.021670 0.003012 0.009350
4.25067 8.49844 11.33230 0.343972 0.170686 -0.341298
2.24022 9.12930 4.50392 -0.029947 0.024605 0.008367
1.78730 8.43658 12.17369 0.023131 -0.005111 0.017276
2.66471 5.64461 8.39878 0.059687 0.020913 -0.080997
0.24468 6.27738 7.66230 -0.017569 0.059602 -0.084851
9.03954 5.27360 15.88534 -0.027845 -0.030384 0.113061
5.40179 9.64412 2.45033 0.007473 -0.014526 -0.003115
5.57307 0.80063 10.34514 0.091480 -0.041710 0.221935
7.93010 1.91788 6.01076 -0.027530 0.033232 0.021263
7.62883 1.95204 13.02459 0.023016 0.010355 -0.034778
6.30340 2.32626 2.53849 -0.014573 0.019098 -0.003270
6.38445 3.18246 9.61212 0.076340 -0.062770 0.166429
8.53081 4.35370 6.64493 -0.008934 -0.096892 -0.052634
8.95092 4.17814 13.73106 -0.001575 0.019675 -0.066041
9.46665 3.22759 4.35691 0.061822 -0.028312 -0.018876
9.18737 3.20005 11.41404 1.158248 -0.318275 -1.821400
6.94432 3.96806 4.55966 -0.052904 0.015044 -0.004282
6.84596 4.25074 12.05570 -0.012331 0.016923 -0.021702
7.35881 0.96868 8.43178 -0.080593 0.024688 0.059874
6.50912 0.94654 15.25400 0.049376 -0.054598 -0.019971
4.91743 1.83061 7.91856 0.059708 0.012476 0.063228
3.84383 1.45854 15.52534 -0.266456 -0.205162 -0.061347
5.36508 4.78358 2.47861 -0.005764 0.001984 -0.024629
5.69316 5.66081 10.26478 -0.177698 0.055263 -0.341000
8.01512 6.79763 5.89224 -0.030729 0.045918 -0.013580
8.09467 6.99993 13.72985 0.023726 0.048348 -0.139217
6.34351 7.18914 2.52059 0.008617 0.012384 -0.001334
6.28342 8.11344 9.62901 -0.002397 0.106480 -0.076920
8.63301 9.22321 6.59846 0.009139 -0.035502 0.000903
8.63390 9.53120 13.90437 0.007251 -0.036662 -0.023276
9.56397 8.15141 4.28599 0.068966 -0.025674 -0.004334
9.09184 8.09275 11.38789 -0.787049 0.279531 1.744158
7.04670 8.88143 4.49138 -0.068359 0.044499 -0.020862
6.72382 8.84250 12.16617 -0.011460 -0.002622 -0.016113
7.52852 6.07982 8.43060 -0.013815 -0.011103 -0.025203
6.54547 5.59634 15.37944 -0.307525 0.372962 -0.763518
5.03364 6.65883 7.83177 -0.007459 0.019081 -0.064219
3.92335 5.95234 15.89367 -0.830271 1.504149 1.266383
5.53149 3.27319 16.31035 -0.551569 0.728880 0.028464
5.28833 2.64600 13.70156 0.021232 0.037509 -0.193373
8.08479 7.60019 16.37151 0.009626 0.081892 0.048209
1.17713 3.56402 15.76351 0.115897 -0.027933 0.007224
1.59798 6.30925 14.63756 -0.028722 -0.007662 -0.047814
6.85599 4.59960 17.83176 0.307104 0.103611 0.679485
4.42513 6.11089 18.16563 4.014686 -2.896058 1.945574
0.96997 1.11061 2.51920 0.002418 -0.016018 -0.009744
1.91101 2.92067 1.70578 0.007409 -0.015521 0.001094
0.89969 5.98315 2.57297 0.009205 0.007107 -0.005642
2.01151 7.69841 1.66639 0.000320 -0.013072 0.014220
5.73694 0.83651 2.53741 0.003863 -0.013268 -0.025096
6.67964 2.59178 1.68331 0.001364 -0.011419 0.005871
5.73957 5.70577 2.54378 0.013704 0.016467 -0.006468
6.73312 7.44186 1.66745 0.005535 -0.017624 0.010347
5.98646 2.23588 13.14458 0.014658 -0.004706 -0.019759
0.79584 0.15280 14.49920 -0.004448 -0.006117 -0.004039
7.48863 8.36282 16.28125 -0.001069 -0.002686 0.042122
1.43808 2.61985 15.79395 0.020242 0.001741 0.009020
1.12699 5.98475 15.42780 -0.024479 0.017166 0.029825
7.70925 5.03015 18.02543 -0.493442 0.233703 -0.319695
5.08508 5.70741 19.02819 -2.923353 2.042459 -3.239987
3.50294 6.73520 16.93968 2.393492 -3.352141 -2.261539
-----------------------------------------------------------------------------------
total drift: 0.057945 0.005112 0.034424
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -842.0245236849 eV
energy without entropy= -842.0361195225 energy(sigma->0) = -842.02838896
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.502 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.607 0.929 0.474 2.010
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.628 0.964 0.477 2.070
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.121
13 0.619 0.975 0.508 2.102
14 0.626 0.995 0.524 2.146
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.560 2.231
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.944 0.469 2.032
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.518 2.116
28 0.600 0.895 0.435 1.930
29 0.623 0.956 0.474 2.053
30 0.630 0.991 0.510 2.132
31 0.607 0.851 0.393 1.851
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.980 0.006 4.221
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 2.996 0.006 4.238
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.008 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.236 2.958 0.006 4.200
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.238 2.988 0.006 4.232
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 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.003 0.005 4.241
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.952 0.006 4.199
63 1.239 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.990 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.242 2.999 0.007 4.248
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.241
76 1.241 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.973 0.008 4.225
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.972 0.004 4.205
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.239 2.989 0.006 4.235
93 1.231 3.007 0.005 4.242
94 1.250 2.841 0.005 4.097
95 1.233 2.999 0.005 4.238
96 1.246 2.984 0.011 4.240
97 1.243 2.957 0.011 4.211
98 1.246 2.958 0.011 4.215
99 1.245 2.960 0.011 4.215
100 1.238 2.963 0.009 4.211
101 1.267 2.731 0.004 4.002
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 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.149 0.006 0.000 0.155
116 0.116 0.002 0.000 0.118
117 0.079 0.001 0.000 0.080
--------------------------------------------------
tot 108.04 238.91 16.03 362.99
total amount of memory used by VASP MPI-rank0 426131. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12065. 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): 1063.707
User time (sec): 875.976
System time (sec): 187.731
Elapsed time (sec): 1063.825
Maximum memory used (kb): 942708.
Average memory used (kb): N/A
Minor page faults: 295030
Major page faults: 0
Voluntary context switches: 21997