iterations/neb0_image06_iter80_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 2025.07.02 03:34:17
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 0.302 0.088 0.609- 55 1.63 45 1.63 78 1.64 35 1.64
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.60 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 0.343 0.346 0.536- 39 1.64 43 1.64 35 1.66 41 1.66
8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.322 0.593 0.614- 39 1.61 51 1.63 99 1.63 94 1.65
11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.085 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.841 0.539- 57 1.61 51 1.62 55 1.63 59 1.63
15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.809 0.126 0.618- 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 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.813 0.661 0.654- 92 1.63 97 1.65 82 1.67 62 1.69
25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.837 0.857 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.537 0.228 0.652- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.580 0.514 0.717- 95 1.67 100 1.69 92 1.69 101 1.71 94 2.12
32 0.068 0.017 0.103- 102 1.00 11 1.61
33 0.078 0.031 0.439- 12 1.62 1 1.63
34 0.298 0.243 0.268- 2 1.63 6 1.63
35 0.302 0.185 0.551- 3 1.64 7 1.66
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 0.351 0.437 0.595- 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 1.66
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 0.150 0.072 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.233 0.659- 17 1.65 29 1.67
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.377 0.688 0.562- 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 0.943 0.592- 14 1.63 3 1.63
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.61 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.865 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 0.921 0.541 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 0.781 0.203 0.557- 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 0.430 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 0.438 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.663 0.111 0.654- 17 1.65 30 1.68
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.389 0.153 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 0.829 0.719 0.587- 28 1.66 24 1.67
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 0.879 0.980 0.595- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.70
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.689 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.661 0.594 0.662- 24 1.63 31 1.69
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.410 0.603 0.674- 117 0.99 10 1.65 31 2.12
95 0.548 0.354 0.696- 30 1.61 31 1.67
96 0.538 0.276 0.584- 110 0.98 30 1.66
97 0.839 0.786 0.700- 112 0.97 24 1.65
98 0.120 0.370 0.673- 113 0.98 29 1.62
99 0.169 0.652 0.629- 114 0.98 10 1.63
100 0.705 0.493 0.767- 115 0.97 31 1.69
101 0.468 0.576 0.767- 116 0.97 31 1.71
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 0.610 0.230 0.562- 96 0.98
111 0.078 0.015 0.619- 45 0.98
112 0.775 0.863 0.698- 97 0.97
113 0.149 0.274 0.674- 98 0.98
114 0.121 0.612 0.661- 99 0.98
115 0.795 0.531 0.758- 100 0.97
116 0.520 0.603 0.800- 101 0.97
117 0.375 0.641 0.711- 94 0.99
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
0.301523340 0.088354970 0.608567410
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.343258520 0.346044980 0.536323470
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.321889020 0.593024120 0.614328600
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342569120 0.840644910 0.538770690
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.808794490 0.125550820 0.618139020
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.835004620 0.354464370 0.536091010
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.812881300 0.661235010 0.653888280
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.836941660 0.856647700 0.545523200
0.963239910 0.389444550 0.650961570
0.536662760 0.227548950 0.651952460
0.580367320 0.513574410 0.717119550
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.302074620 0.185110670 0.551140800
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.351409720 0.437052620 0.595198450
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195477210 0.406085430 0.513754640
0.263719420 0.072158670 0.356370560
0.149504030 0.071532720 0.636694780
0.010392970 0.146599630 0.336202620
0.896063580 0.232676470 0.658910830
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.376835040 0.687784750 0.561786710
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.373892930 0.943105970 0.592027320
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183649750 0.864786810 0.519783830
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.921349450 0.540792960 0.679290900
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.780606770 0.203241100 0.557062400
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919365340 0.430330060 0.586031700
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703260190 0.437658040 0.514284970
0.755190000 0.099409530 0.359906590
0.663316590 0.110562310 0.653575450
0.504645980 0.187864810 0.338000330
0.388956700 0.153361570 0.662072260
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.829466710 0.719310530 0.587115400
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.878902660 0.979877470 0.595305380
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689434030 0.906882220 0.519206020
0.772605710 0.623934630 0.359856240
0.660922950 0.593583070 0.662427250
0.516571310 0.683355240 0.334295690
0.410477280 0.602614260 0.674347600
0.548072880 0.353597580 0.696060610
0.537830820 0.276352180 0.583993240
0.838962860 0.786425200 0.699846150
0.120193870 0.370490500 0.673022330
0.168789710 0.652207950 0.628796510
0.705085400 0.492609530 0.766565600
0.467853150 0.575561400 0.766741020
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
0.610428000 0.230166510 0.561997810
0.078203680 0.014997740 0.619247650
0.774791010 0.862756150 0.697668960
0.148833600 0.274175780 0.674220920
0.120709210 0.612422740 0.661430420
0.794582360 0.531100370 0.757679620
0.520332270 0.602644280 0.800272670
0.375301970 0.640884250 0.710553620
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
0.30152334 0.08835497 0.60856741
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34325852 0.34604498 0.53632347
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32188902 0.59302412 0.61432860
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34256912 0.84064491 0.53877069
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.80879449 0.12555082 0.61813902
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83500462 0.35446437 0.53609101
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81288130 0.66123501 0.65388828
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83694166 0.85664770 0.54552320
0.96323991 0.38944455 0.65096157
0.53666276 0.22754895 0.65195246
0.58036732 0.51357441 0.71711955
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30207462 0.18511067 0.55114080
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35140972 0.43705262 0.59519845
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19547721 0.40608543 0.51375464
0.26371942 0.07215867 0.35637056
0.14950403 0.07153272 0.63669478
0.01039297 0.14659963 0.33620262
0.89606358 0.23267647 0.65891083
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37683504 0.68778475 0.56178671
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37389293 0.94310597 0.59202732
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18364975 0.86478681 0.51978383
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92134945 0.54079296 0.67929090
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78060677 0.20324110 0.55706240
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91936534 0.43033006 0.58603170
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70326019 0.43765804 0.51428497
0.75519000 0.09940953 0.35990659
0.66331659 0.11056231 0.65357545
0.50464598 0.18786481 0.33800033
0.38895670 0.15336157 0.66207226
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82946671 0.71931053 0.58711540
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.87890266 0.97987747 0.59530538
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68943403 0.90688222 0.51920602
0.77260571 0.62393463 0.35985624
0.66092295 0.59358307 0.66242725
0.51657131 0.68335524 0.33429569
0.41047728 0.60261426 0.67434760
0.54807288 0.35359758 0.69606061
0.53783082 0.27635218 0.58399324
0.83896286 0.78642520 0.69984615
0.12019387 0.37049050 0.67302233
0.16878971 0.65220795 0.62879651
0.70508540 0.49260953 0.76656560
0.46785315 0.57556140 0.76674102
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
0.61042800 0.23016651 0.56199781
0.07820368 0.01499774 0.61924765
0.77479101 0.86275615 0.69766896
0.14883360 0.27417578 0.67422092
0.12070921 0.61242274 0.66143042
0.79458236 0.53110037 0.75767962
0.52033227 0.60264428 0.80027267
0.37530197 0.64088425 0.71055362
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.93813991 0.86095910 14.25732254
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.34482086 3.37197302 12.56481463
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.13658962 5.77861679 14.39229386
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33810313 8.19151301 12.62214732
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.88115232 1.22340737 14.48156316
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13655222 3.45401425 12.55936863
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.92097551 6.44328553 15.31908538
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.15542736 8.34744932 12.78034296
9.38611792 3.79487232 15.25051935
5.22941367 2.21730978 15.27373361
5.65528488 5.00443339 16.80044734
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94351176 1.80377760 12.91195030
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.42424876 4.25878059 13.94411882
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90479249 3.95702638 12.03607930
2.56976642 0.70313717 8.34893544
1.45681511 0.69703771 14.91628156
0.10127243 1.42851371 7.87644740
8.73153026 2.26727398 15.43675207
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.67200122 6.70199470 13.16135927
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64333236 9.18992637 13.86982660
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78954193 8.42675941 12.17732924
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.97792387 5.26965966 15.91420983
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.60648216 1.98044632 13.05067965
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.95859007 4.19327381 13.72936314
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85279233 4.26467999 12.04850371
7.35881302 0.96867827 8.43177642
6.46356911 1.07735453 15.31175650
4.91743192 1.83061483 7.91856357
3.79011855 1.49440421 15.51081704
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.08258905 7.00919198 13.75475171
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.56430877 9.54823963 13.94662394
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.71806581 8.83695055 12.16379249
7.52851727 6.07981869 8.43059684
6.44024472 5.78406338 15.51913364
5.03363615 6.65883213 7.83177245
3.99982197 5.87206619 15.79839978
5.34059753 3.44556797 16.30708523
5.24079562 2.69286407 13.68160675
8.17512258 7.66317880 16.39577165
1.17120753 3.61017799 15.76735178
1.64474095 6.35532297 14.73124342
6.87057776 4.80014490 17.95885358
4.55891081 5.60845446 17.96296326
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
5.94820577 2.24281613 13.16630485
0.76204168 0.14614278 14.50753578
7.54981153 8.40697201 16.34476514
1.45028223 2.67165654 15.79543196
1.17622917 5.96764315 15.49578022
7.74266478 5.17521196 17.75067568
5.07028415 5.87235871 18.74853203
3.65706249 6.24498121 16.64662283
--------------------------------------------------------------------------------------------------------
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 426128. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12062. 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) : 0.4238050E+04 (-0.2386111E+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 = 45969.80247574
-Hartree energ DENC = -76080.44374012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10948004
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00067812
eigenvalues EBANDS = -1924.47897445
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.04983573 eV
energy without entropy = 4238.04915761 energy(sigma->0) = 4238.04960969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4666521E+04 (-0.4569169E+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 = 45969.80247574
-Hartree energ DENC = -76080.44374012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10948004
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02491714
eigenvalues EBANDS = -6591.02449578
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.47144658 eV
energy without entropy = -428.49636372 energy(sigma->0) = -428.47975229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5138535E+03 (-0.5116237E+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 = 45969.80247574
-Hartree energ DENC = -76080.44374012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10948004
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07839100
eigenvalues EBANDS = -7104.93150108
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.32497802 eV
energy without entropy = -942.40336902 energy(sigma->0) = -942.35110835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1225558E+02 (-0.1220975E+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 = 45969.80247574
-Hartree energ DENC = -76080.44374012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10948004
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07952195
eigenvalues EBANDS = -7117.18821084
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.58055683 eV
energy without entropy = -954.66007878 energy(sigma->0) = -954.60706415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4021838E+00 (-0.4016650E+00)
number of electron 560.0000222 magnetization
augmentation part 51.8794793 magnetization
Broyden mixing:
rms(total) = 0.81040E+01 rms(broyden)= 0.80984E+01
rms(prec ) = 0.84161E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.80247574
-Hartree energ DENC = -76080.44374012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10948004
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07726962
eigenvalues EBANDS = -7117.58814229
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.98274061 eV
energy without entropy = -955.06001023 energy(sigma->0) = -955.00849715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1078216E+03 (-0.4697290E+02)
number of electron 560.0000189 magnetization
augmentation part 42.2427117 magnetization
Broyden mixing:
rms(total) = 0.37497E+01 rms(broyden)= 0.37473E+01
rms(prec ) = 0.37831E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1323
1.1323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.80247574
-Hartree energ DENC = -77395.93841637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.83735372
PAW double counting = 45796.77478437 -45400.08747541
entropy T*S EENTRO = 0.12117925
eigenvalues EBANDS = -5754.38823727
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16116498 eV
energy without entropy = -847.28234423 energy(sigma->0) = -847.20155807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4791075E+00 (-0.1496901E+01)
number of electron 560.0000185 magnetization
augmentation part 41.5603900 magnetization
Broyden mixing:
rms(total) = 0.14673E+01 rms(broyden)= 0.14670E+01
rms(prec ) = 0.14953E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2817
1.2817 1.2817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.80247574
-Hartree energ DENC = -77610.24451038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.90089006
PAW double counting = 65251.46692390 -64854.44481283
entropy T*S EENTRO = 0.01183455
eigenvalues EBANDS = -5550.89202949
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.68205746 eV
energy without entropy = -846.69389201 energy(sigma->0) = -846.68600231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3335488E+00 (-0.1108752E+00)
number of electron 560.0000186 magnetization
augmentation part 41.7627559 magnetization
Broyden mixing:
rms(total) = 0.58827E+00 rms(broyden)= 0.58825E+00
rms(prec ) = 0.60608E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5626
1.0947 1.0947 2.4985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.80247574
-Hartree energ DENC = -77712.02256024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.95472723
PAW double counting = 75463.35814683 -75066.34801957
entropy T*S EENTRO = 0.01163052
eigenvalues EBANDS = -5452.82208018
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34850866 eV
energy without entropy = -846.36013919 energy(sigma->0) = -846.35238550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.6350296E-01 (-0.4919143E-01)
number of electron 560.0000186 magnetization
augmentation part 41.7009640 magnetization
Broyden mixing:
rms(total) = 0.94502E-01 rms(broyden)= 0.94442E-01
rms(prec ) = 0.10589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4340
2.5140 1.1963 1.1045 0.9211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.80247574
-Hartree energ DENC = -77839.98615728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.73494695
PAW double counting = 83070.96152728 -82674.50143050
entropy T*S EENTRO = 0.01271819
eigenvalues EBANDS = -5330.02625707
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28500570 eV
energy without entropy = -846.29772389 energy(sigma->0) = -846.28924510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.3150895E-02 (-0.5839732E-02)
number of electron 560.0000186 magnetization
augmentation part 41.6671642 magnetization
Broyden mixing:
rms(total) = 0.66269E-01 rms(broyden)= 0.66252E-01
rms(prec ) = 0.76242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3772
2.5572 1.4649 0.9280 0.9280 1.0075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.80247574
-Hartree energ DENC = -77860.60558047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.19728996
PAW double counting = 82695.62626636 -82299.15748805
entropy T*S EENTRO = 0.01185593
eigenvalues EBANDS = -5309.87384526
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28185481 eV
energy without entropy = -846.29371074 energy(sigma->0) = -846.28580678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.5088699E-02 (-0.1466746E-02)
number of electron 560.0000186 magnetization
augmentation part 41.6710518 magnetization
Broyden mixing:
rms(total) = 0.33988E-01 rms(broyden)= 0.33979E-01
rms(prec ) = 0.44810E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4391
2.5201 2.1509 1.0261 1.0261 0.9557 0.9557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.80247574
-Hartree energ DENC = -77877.86965347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42292887
PAW double counting = 82427.34038875 -82030.78852048
entropy T*S EENTRO = 0.01174786
eigenvalues EBANDS = -5292.91330437
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27676611 eV
energy without entropy = -846.28851397 energy(sigma->0) = -846.28068206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.3722813E-02 (-0.3863837E-03)
number of electron 560.0000186 magnetization
augmentation part 41.6691909 magnetization
Broyden mixing:
rms(total) = 0.12924E-01 rms(broyden)= 0.12919E-01
rms(prec ) = 0.24907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5187
2.9466 2.5007 1.1618 1.1618 0.9388 0.9607 0.9607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.80247574
-Hartree energ DENC = -77895.94849347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57415861
PAW double counting = 82082.46955892 -81685.85709739
entropy T*S EENTRO = 0.01181492
eigenvalues EBANDS = -5275.04263160
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27304329 eV
energy without entropy = -846.28485821 energy(sigma->0) = -846.27698160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) : 0.8257896E-04 (-0.5009717E-03)
number of electron 560.0000186 magnetization
augmentation part 41.6728367 magnetization
Broyden mixing:
rms(total) = 0.12421E-01 rms(broyden)= 0.12414E-01
rms(prec ) = 0.18130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5279
2.9124 2.5743 1.6678 0.9819 1.0193 1.0193 1.0239 1.0239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.80247574
-Hartree energ DENC = -77915.36030082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69193554
PAW double counting = 81952.67556574 -81556.01004592
entropy T*S EENTRO = 0.01188812
eigenvalues EBANDS = -5255.80165012
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27296072 eV
energy without entropy = -846.28484884 energy(sigma->0) = -846.27692342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.5180777E-02 (-0.3331154E-03)
number of electron 560.0000186 magnetization
augmentation part 41.6712056 magnetization
Broyden mixing:
rms(total) = 0.60035E-02 rms(broyden)= 0.59906E-02
rms(prec ) = 0.92619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6590
3.7542 2.6169 2.2282 0.9984 0.9984 1.1876 1.1312 1.1312 0.8846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.80247574
-Hartree energ DENC = -77930.07296057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72753868
PAW double counting = 82050.11410113 -81653.46055902
entropy T*S EENTRO = 0.01196087
eigenvalues EBANDS = -5241.11786931
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27814149 eV
energy without entropy = -846.29010236 energy(sigma->0) = -846.28212845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3750623E-02 (-0.1038314E-03)
number of electron 560.0000186 magnetization
augmentation part 41.6693030 magnetization
Broyden mixing:
rms(total) = 0.44770E-02 rms(broyden)= 0.44732E-02
rms(prec ) = 0.57544E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6737
4.3927 2.6615 2.3344 1.1668 1.1668 1.0073 1.0073 0.9672 1.0166 1.0166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.80247574
-Hartree energ DENC = -77939.27901116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76903664
PAW double counting = 82072.32005223 -81675.66781513
entropy T*S EENTRO = 0.01206610
eigenvalues EBANDS = -5231.95586752
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28189212 eV
energy without entropy = -846.29395822 energy(sigma->0) = -846.28591415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.1522342E-02 (-0.1948565E-04)
number of electron 560.0000186 magnetization
augmentation part 41.6703265 magnetization
Broyden mixing:
rms(total) = 0.35476E-02 rms(broyden)= 0.35467E-02
rms(prec ) = 0.43696E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7018
4.7267 2.7455 2.3320 1.4501 1.2133 1.2133 0.9892 0.9892 1.2034 1.0236
0.8338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.80247574
-Hartree energ DENC = -77941.69862547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76421608
PAW double counting = 82077.26837336 -81680.61357204
entropy T*S EENTRO = 0.01208298
eigenvalues EBANDS = -5229.53553609
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28341446 eV
energy without entropy = -846.29549744 energy(sigma->0) = -846.28744212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2850
total energy-change (2. order) :-0.1604616E-02 (-0.9406052E-05)
number of electron 560.0000186 magnetization
augmentation part 41.6695823 magnetization
Broyden mixing:
rms(total) = 0.17689E-02 rms(broyden)= 0.17677E-02
rms(prec ) = 0.23496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7997
6.1581 2.8233 2.4915 1.5486 1.5486 1.1508 1.1508 0.9815 0.9815 0.9704
0.8956 0.8956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.80247574
-Hartree energ DENC = -77943.42926980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76587325
PAW double counting = 82079.56446076 -81682.91070213
entropy T*S EENTRO = 0.01207932
eigenvalues EBANDS = -5227.80710720
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28501907 eV
energy without entropy = -846.29709839 energy(sigma->0) = -846.28904551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.6954232E-03 (-0.3993220E-05)
number of electron 560.0000186 magnetization
augmentation part 41.6699711 magnetization
Broyden mixing:
rms(total) = 0.13409E-02 rms(broyden)= 0.13404E-02
rms(prec ) = 0.16749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8343
6.6616 2.8357 2.5915 2.0424 1.4030 1.2017 1.2017 1.0345 1.0345 0.9143
0.9143 1.0053 1.0053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.80247574
-Hartree energ DENC = -77944.54170030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76426023
PAW double counting = 82080.87547426 -81684.22007256
entropy T*S EENTRO = 0.01210672
eigenvalues EBANDS = -5226.69542959
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28571450 eV
energy without entropy = -846.29782122 energy(sigma->0) = -846.28975007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.4975753E-03 (-0.3655547E-05)
number of electron 560.0000186 magnetization
augmentation part 41.6700661 magnetization
Broyden mixing:
rms(total) = 0.62079E-03 rms(broyden)= 0.61964E-03
rms(prec ) = 0.84290E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8448
7.1587 3.1645 2.5336 2.3764 1.2914 1.2914 1.0204 1.0204 1.0868 1.0868
0.9409 0.9409 0.9572 0.9572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.80247574
-Hartree energ DENC = -77944.95459475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76350692
PAW double counting = 82075.70251541 -81679.04659989
entropy T*S EENTRO = 0.01212898
eigenvalues EBANDS = -5226.28281547
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28621207 eV
energy without entropy = -846.29834105 energy(sigma->0) = -846.29025506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1745713E-03 (-0.8409367E-06)
number of electron 560.0000186 magnetization
augmentation part 41.6700617 magnetization
Broyden mixing:
rms(total) = 0.49808E-03 rms(broyden)= 0.49792E-03
rms(prec ) = 0.62298E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8764
7.4484 3.3127 2.7488 2.4346 1.5863 1.5863 1.0379 1.0379 1.1693 1.1693
0.9756 0.9756 0.9802 0.8417 0.8417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.80247574
-Hartree energ DENC = -77945.11222781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76230936
PAW double counting = 82073.72963714 -81677.07340050
entropy T*S EENTRO = 0.01213342
eigenvalues EBANDS = -5226.12448499
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28638664 eV
energy without entropy = -846.29852006 energy(sigma->0) = -846.29043112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1166837E-03 (-0.9880821E-06)
number of electron 560.0000186 magnetization
augmentation part 41.6701209 magnetization
Broyden mixing:
rms(total) = 0.34574E-03 rms(broyden)= 0.34551E-03
rms(prec ) = 0.39361E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9440
8.0792 4.3535 2.8308 2.4578 2.0590 1.2390 1.2390 1.0858 1.0858 0.9970
0.9970 1.0432 1.0432 0.8476 0.8730 0.8730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.80247574
-Hartree energ DENC = -77945.17216177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76240953
PAW double counting = 82072.30509694 -81675.64819652
entropy T*S EENTRO = 0.01213976
eigenvalues EBANDS = -5226.06543800
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28650333 eV
energy without entropy = -846.29864309 energy(sigma->0) = -846.29054991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2296777E-04 (-0.3311314E-06)
number of electron 560.0000186 magnetization
augmentation part 41.6701218 magnetization
Broyden mixing:
rms(total) = 0.27277E-03 rms(broyden)= 0.27271E-03
rms(prec ) = 0.29491E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8598
8.0474 4.3876 2.8301 2.4390 2.0914 1.1025 1.1025 1.2131 1.2131 0.9981
0.9981 1.0382 1.0382 0.8490 0.9108 0.9108 0.4464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.80247574
-Hartree energ DENC = -77945.20785295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76258404
PAW double counting = 82072.51639354 -81675.85946388
entropy T*S EENTRO = 0.01214263
eigenvalues EBANDS = -5226.02997640
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28652629 eV
energy without entropy = -846.29866893 energy(sigma->0) = -846.29057384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2378612E-05 (-0.9830686E-07)
number of electron 560.0000186 magnetization
augmentation part 41.6701218 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.80247574
-Hartree energ DENC = -77945.21321214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76293854
PAW double counting = 82072.85930986 -81676.20246138
entropy T*S EENTRO = 0.01214274
eigenvalues EBANDS = -5226.02489302
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28652867 eV
energy without entropy = -846.29867142 energy(sigma->0) = -846.29057625
--------------------------------------------------------------------------------------------------------
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 -90.2301 2 -90.2629 3 -90.0776 4 -89.9878 5 -89.9642
6 -90.2204 7 -90.2793 8 -90.1307 9 -90.2092 10 -89.9787
11 -89.9671 12 -90.3366 13 -90.2104 14 -90.1659 15 -90.3773
16 -90.2413 17 -90.9929 18 -90.0008 19 -90.2914 20 -90.1900
21 -90.3072 22 -90.1642 23 -90.1394 24 -90.4260 25 -89.9858
26 -90.4600 27 -90.1876 28 -91.1488 29 -90.6184 30 -90.3993
31 -90.1902 32 -75.4961 33 -76.2184 34 -76.1323 35 -75.8815
36 -76.5074 37 -76.0206 38 -76.1269 39 -75.7609 40 -76.0781
41 -76.1891 42 -76.0859 43 -75.5920 44 -76.1381 45 -76.1372
46 -76.1405 47 -76.5110 48 -75.5204 49 -75.9208 50 -76.0877
51 -76.0681 52 -76.4902 53 -76.1466 54 -76.1418 55 -76.0837
56 -76.0698 57 -76.2369 58 -76.0697 59 -76.2575 60 -76.0738
61 -76.0333 62 -76.3542 63 -75.5263 64 -76.4067 65 -76.1149
66 -76.7496 67 -76.5538 68 -76.3363 69 -76.0959 70 -76.4164
71 -76.0877 72 -76.2482 73 -76.0703 74 -76.3994 75 -76.2101
76 -76.4856 77 -76.2351 78 -76.1189 79 -75.5477 80 -76.0095
81 -76.0757 82 -76.3350 83 -76.5498 84 -76.1420 85 -76.1380
86 -76.7307 87 -76.0691 88 -76.4204 89 -76.0567 90 -76.3384
91 -76.1212 92 -75.6984 93 -76.1366 94 -76.5174 95 -76.0037
96 -76.3233 97 -76.0406 98 -76.2197 99 -75.9099 100 -75.1145
101 -75.7882 102 -38.9832 103 -40.7268 104 -39.0210 105 -40.7024
106 -38.9950 107 -40.7623 108 -39.0249 109 -40.7617 110 -40.2644
111 -40.1572 112 -40.3427 113 -40.0839 114 -40.0003 115 -39.4503
116 -39.8853 117 -40.1102
E-fermi : -1.8524 XC(G=0): -6.1290 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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258 -3.0496 2.00000
259 -3.0224 2.00000
260 -3.0029 2.00000
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263 -2.9438 2.00000
264 -2.9360 2.00000
265 -2.8554 2.00000
266 -2.8354 2.00000
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270 -2.7360 2.00000
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272 -2.6437 2.00000
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275 -2.5627 2.00001
276 -2.5402 2.00001
277 -2.5293 2.00002
278 -2.4623 2.00014
279 -2.3668 2.00167
280 -2.0225 2.00385
281 2.6618 -0.00000
282 3.0887 -0.00000
283 3.6666 0.00000
284 4.0909 0.00000
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286 4.4031 0.00000
287 4.4634 0.00000
288 4.5942 0.00000
289 4.6968 0.00000
290 4.8760 0.00000
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292 5.0979 0.00000
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294 5.2267 0.00000
295 5.2576 0.00000
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297 5.3705 0.00000
298 5.4507 0.00000
299 5.5261 0.00000
300 5.5520 0.00000
301 5.6661 0.00000
302 5.7500 0.00000
303 5.7693 0.00000
304 5.8762 0.00000
305 5.9013 0.00000
306 5.9821 0.00000
307 6.0116 0.00000
308 6.0498 0.00000
309 6.1326 0.00000
310 6.2043 0.00000
311 6.2211 0.00000
312 6.2475 0.00000
313 6.3184 0.00000
314 6.3403 0.00000
315 6.3668 0.00000
316 6.4142 0.00000
317 6.4541 0.00000
318 6.4620 0.00000
319 6.4800 0.00000
320 6.5371 0.00000
321 6.5802 0.00000
322 6.6082 0.00000
323 6.6272 0.00000
324 6.6476 0.00000
325 6.6960 0.00000
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327 6.7547 0.00000
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331 6.8441 0.00000
332 6.8766 0.00000
333 6.8929 0.00000
334 6.9377 0.00000
335 6.9758 0.00000
336 6.9857 0.00000
337 7.0413 0.00000
338 7.0660 0.00000
339 7.1158 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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3 -21.7050 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
19.201 26.794 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.794 37.394 -0.003 -0.001 -0.002 -0.005 -0.002 -0.003
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-0.002 -0.002 -0.000 7.985 -0.000 -0.001 14.902 -0.001
-0.002 -0.003 0.000 -0.000 7.985 0.000 -0.001 14.903
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.198 0.011 0.074 -0.081 -0.006 -0.033
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0.198 -0.116 5.980 0.059 -0.118 -1.968 -0.015 0.046
0.011 -0.006 0.059 6.440 0.021 -0.015 -2.147 -0.009
0.074 -0.042 -0.118 0.021 5.975 0.046 -0.009 -1.965
-0.081 0.046 -1.968 -0.015 0.046 0.667 0.005 -0.017
-0.006 0.003 -0.015 -2.147 -0.009 0.005 0.736 0.003
-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 57487.60132 57260.41629-68778.40356 11.95997 317.95561 -148.57537
Hartree 67514.46097 67041.37287-56610.58576 40.36540 315.42955 -31.82687
E(xc) -2610.59657 -2609.19829 -2610.38371 0.78979 -0.17129 -0.36259
Local ************************117495.44371 -28.16981 -636.07994 133.11648
n-local -803.68168 -796.57395 -781.00821 -9.45868 -0.85744 -4.81331
augment 336.41303 331.80394 329.19108 -0.37544 0.26191 3.43775
Kinetic 10546.67689 10471.31464 10429.34067 -7.76896 3.50061 51.23648
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.8813106 -27.6291592 -42.8085729 7.3422562 0.0390147 2.2125486
in kB -12.8788644 -19.8996708 -30.8325166 5.2881986 0.0281000 1.5935696
external PRESSURE = -21.2036839 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
-----------------------------------------------------------------------------------------------
0.531E+01 0.111E+02 0.735E+02 -.486E+01 -.102E+02 -.733E+02 -.449E+00 -.753E+00 -.892E-01 -.158E-03 -.189E-03 -.761E-04
0.223E+01 0.778E+01 0.231E+03 -.238E+01 -.757E+01 -.231E+03 0.757E-01 -.269E+00 -.358E+00 0.362E-04 -.437E-04 0.318E-03
0.392E+02 0.584E+02 -.453E+03 -.392E+02 -.592E+02 0.454E+03 0.508E-01 0.838E+00 -.339E+00 -.203E-03 0.992E-04 0.349E-03
0.225E+01 -.919E+01 0.508E+03 -.258E+01 0.119E+02 -.509E+03 0.319E+00 -.269E+01 0.142E+01 0.454E-04 -.224E-03 0.635E-03
0.193E+02 -.158E+01 -.762E+02 -.164E+02 0.256E+01 0.770E+02 -.294E+01 -.566E+00 -.121E+01 -.318E-03 -.701E-04 -.101E-03
0.815E+01 0.277E+00 0.375E+03 -.797E+01 -.104E+00 -.375E+03 -.191E+00 -.157E+00 0.249E+00 -.118E-03 -.772E-04 0.736E-03
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0.282E+00 0.135E-01 0.746E+02 -.392E+00 -.203E+00 -.743E+02 0.714E-02 -.237E-01 -.107E-01 -.703E-04 0.139E-03 -.420E-04
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0.895E+02 -.470E+02 0.891E+03 -.116E+03 0.425E+02 -.912E+03 0.262E+02 0.447E+01 0.203E+02 0.261E-03 -.119E-03 0.983E-03
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-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.963E-04 0.791E-04 0.857E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.477E+00 0.201E-04 0.208E-04 0.899E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.306E-04 -.110E-03 0.345E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.327E+00 -.300E-05 0.670E-05 0.171E-03
-.418E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.479E-04 0.712E-04 0.705E-04
-.324E+02 0.427E+02 -.305E+02 0.379E+02 -.461E+02 0.262E+02 -.554E+01 0.347E+01 0.427E+01 0.176E-03 -.752E-04 -.116E-04
0.471E+02 0.538E+02 -.959E+02 -.530E+02 -.584E+02 0.927E+02 0.593E+01 0.461E+01 0.322E+01 0.253E-04 0.160E-03 0.903E-04
0.495E+02 -.758E+02 -.148E+03 -.546E+02 0.821E+02 0.148E+03 0.518E+01 -.640E+01 0.203E+00 0.713E-04 -.934E-04 0.859E-04
-.250E+02 0.760E+02 -.160E+03 0.275E+02 -.837E+02 0.160E+03 -.250E+01 0.775E+01 -.351E+00 -.119E-03 0.174E-03 0.219E-03
0.295E+02 0.102E+01 -.197E+03 -.337E+02 -.404E+01 0.203E+03 0.410E+01 0.309E+01 -.635E+01 -.717E-05 -.691E-04 0.124E-03
-.869E+02 -.295E+02 -.140E+03 0.945E+02 0.325E+02 0.139E+03 -.750E+01 -.312E+01 0.154E+01 0.493E-04 -.131E-03 0.146E-03
-.243E+02 -.407E+02 -.189E+03 0.285E+02 0.427E+02 0.196E+03 -.425E+01 -.228E+01 -.675E+01 0.708E-04 -.159E-03 0.249E-04
0.540E+02 -.629E+02 -.197E+03 -.567E+02 0.657E+02 0.204E+03 0.252E+01 -.288E+01 -.686E+01 -.339E-04 -.101E-03 0.203E-03
-----------------------------------------------------------------------------------------------
-.108E+03 -.744E+02 0.687E+02 0.959E-12 -.142E-13 0.176E-11 0.108E+03 0.744E+02 -.687E+02 0.162E-02 -.415E-02 0.447E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 0.001433 0.101798 0.138083
3.60745 1.20693 7.19747 -0.077389 -0.057078 -0.010609
2.93814 0.86096 14.25732 0.012940 -0.001326 -0.007664
0.94443 3.87244 3.50819 -0.011988 -0.033064 0.035400
0.87618 3.72096 10.83849 -0.050111 0.414979 -0.482243
3.39064 3.61268 5.35788 -0.006446 0.015553 -0.019753
3.34482 3.37197 12.56481 -0.157882 -0.060945 0.269549
1.22142 6.14950 8.95038 -0.103722 -0.213224 0.258502
3.66488 6.08197 7.18600 -0.019632 0.004060 0.103091
3.13659 5.77862 14.39229 -0.119049 0.029018 0.077910
1.07195 8.73013 3.43572 0.003661 -0.002895 0.033460
0.82611 8.53496 10.86184 0.319670 -0.136633 0.047382
3.47007 8.49364 5.35472 -0.006824 -0.040287 -0.022453
3.33810 8.19151 12.62215 -0.010833 -0.062405 0.213939
6.05402 1.68671 9.06180 0.028967 -0.049309 -0.153251
8.43817 0.96283 7.22206 0.076794 -0.019506 -0.043373
7.88115 1.22341 14.48156 -0.005971 0.004239 0.089023
5.77992 3.59475 3.48153 0.051826 -0.012624 0.046589
5.81259 4.13731 10.80144 -0.179160 0.865408 -0.182985
8.21829 3.38571 5.37797 0.023995 0.042087 -0.021892
8.13655 3.45401 12.55937 0.011263 -0.018687 0.123952
6.12592 6.61369 9.02469 -0.057765 -0.066191 0.175627
8.50051 5.89070 7.14882 0.056380 0.029819 0.084218
7.92098 6.44329 15.31909 -0.190406 0.002392 0.132705
5.85112 8.47203 3.45956 0.038788 -0.001267 0.063636
5.71534 9.01134 10.85393 0.364036 -0.660848 0.569780
8.31669 8.28469 5.30648 -0.000964 0.008254 -0.046153
8.15543 8.34745 12.78034 -0.041903 -0.046395 0.124027
9.38612 3.79487 15.25052 -0.069987 0.036092 0.082898
5.22941 2.21731 15.27373 -0.000441 0.152262 0.112487
5.65528 5.00443 16.80045 0.371817 -0.147148 0.047568
0.66226 0.16681 2.42295 -0.009965 -0.013189 -0.005405
0.75887 0.29854 10.27441 -0.109026 0.001737 -0.083126
2.90234 2.36454 6.28998 0.002127 0.022557 0.005472
2.94351 1.80378 12.91195 0.040071 -0.048412 0.046050
1.46938 2.63659 2.52250 0.009307 0.031029 -0.012364
1.48663 2.71351 9.72389 -0.034624 -0.187545 -0.145841
4.03951 4.78911 6.27773 0.020577 -0.089237 -0.036612
3.42425 4.25878 13.94412 -0.002419 0.087130 -0.086620
4.49760 3.02877 4.31449 0.038556 -0.021129 -0.019034
4.33448 3.67200 11.26242 -0.320167 -0.638678 1.073891
2.13493 4.26225 4.55615 -0.050550 0.021466 -0.009147
1.90479 3.95703 12.03608 -0.067292 0.017849 -0.123429
2.56977 0.70314 8.34894 0.041358 -0.007187 -0.047493
1.45682 0.69704 14.91628 -0.057582 0.042162 -0.007896
0.10127 1.42851 7.87645 -0.048710 0.019256 -0.057887
8.73153 2.26727 15.43675 0.034797 0.051158 -0.018399
0.45962 5.08884 2.57202 -0.005347 -0.002663 0.003304
0.65559 5.15467 10.10537 -0.254075 0.166314 -0.439918
2.96912 7.25033 6.28584 -0.016658 0.063281 -0.038155
3.67200 6.70199 13.16136 -0.030256 -0.030348 -0.055900
1.58035 7.44972 2.50044 0.006755 -0.011710 -0.008908
1.36834 7.60243 9.65692 -0.028511 0.115109 0.016284
4.07443 9.68731 6.28742 0.020723 -0.044472 -0.007968
3.64333 9.18993 13.86983 -0.012453 0.085630 -0.013797
4.60886 7.90561 4.34981 0.027364 0.003090 -0.004468
4.25067 8.49844 11.33230 0.363182 0.180996 -0.425744
2.24022 9.12930 4.50392 -0.035951 0.024144 -0.004797
1.78954 8.42676 12.17733 -0.127236 0.026297 -0.113326
2.66471 5.64461 8.39878 0.064551 0.023424 -0.091240
0.24468 6.27738 7.66230 -0.020275 0.061116 -0.095748
8.97792 5.26966 15.91421 -0.073585 -0.033952 -0.046537
5.40179 9.64412 2.45033 0.005087 -0.014748 -0.014755
5.57307 0.80063 10.34514 0.081759 -0.040469 0.215484
7.93010 1.91788 6.01076 -0.028697 0.037544 0.010376
7.60648 1.98045 13.05068 -0.000169 0.018069 -0.072506
6.30340 2.32626 2.53849 -0.015980 0.015416 -0.009359
6.38445 3.18246 9.61212 0.069856 -0.078415 0.159910
8.53081 4.35370 6.64493 -0.009775 -0.103295 -0.064842
8.95859 4.19327 13.72936 0.001475 -0.000114 -0.074179
9.46665 3.22759 4.35691 0.067875 -0.027323 -0.030127
9.18737 3.20005 11.41404 1.070772 -0.357568 -1.722423
6.94432 3.96806 4.55966 -0.059576 0.015504 -0.015884
6.85279 4.26468 12.04850 -0.077344 0.037995 -0.048091
7.35881 0.96868 8.43178 -0.077331 0.022897 0.049598
6.46357 1.07735 15.31176 -0.052106 0.008821 -0.095193
4.91743 1.83061 7.91856 0.053017 0.010212 0.052531
3.79012 1.49440 15.51082 0.026380 -0.053373 -0.057288
5.36508 4.78358 2.47861 -0.008214 0.007327 -0.032742
5.69316 5.66081 10.26478 -0.213565 0.075159 -0.381822
8.01512 6.79763 5.89224 -0.031528 0.052178 -0.026827
8.08259 7.00919 13.75475 0.006212 0.043057 -0.035417
6.34351 7.18914 2.52059 0.007314 0.010199 -0.011861
6.28342 8.11344 9.62901 -0.018687 0.102218 -0.100684
8.63301 9.22321 6.59846 0.008252 -0.041620 -0.010318
8.56431 9.54824 13.94662 0.016451 0.040219 -0.079316
9.56397 8.15141 4.28599 0.076435 -0.024493 -0.017597
9.09184 8.09275 11.38789 -0.944400 0.370863 2.062021
7.04670 8.88143 4.49138 -0.075998 0.044692 -0.034516
6.71807 8.83695 12.16379 0.010084 0.031033 -0.012889
7.52852 6.07982 8.43060 -0.006672 -0.013265 -0.040976
6.44024 5.78406 15.51913 0.042964 -0.011188 0.188750
5.03364 6.65883 7.83177 -0.018403 0.018216 -0.081644
3.99982 5.87207 15.79840 -0.035598 0.016819 -0.150310
5.34060 3.44557 16.30709 0.125366 0.170235 0.027444
5.24080 2.69286 13.68161 0.063268 -0.055468 0.014245
8.17512 7.66318 16.39577 0.014008 -0.032041 -0.077762
1.17121 3.61018 15.76735 -0.047949 0.002310 -0.023347
1.64474 6.35532 14.73124 -0.041095 -0.102711 -0.025209
6.87058 4.80014 17.95885 0.017801 0.129904 -0.218435
4.55891 5.60845 17.96296 0.360198 0.035400 0.052332
0.96997 1.11061 2.51920 0.001802 -0.015308 -0.007523
1.91101 2.92067 1.70578 0.005705 -0.015797 0.004595
0.89969 5.98315 2.57297 0.006745 0.002677 -0.002297
2.01151 7.69841 1.66639 -0.002223 -0.012319 0.022021
5.73694 0.83651 2.53741 0.005025 -0.010567 -0.022571
6.67964 2.59178 1.68331 0.002875 -0.010711 0.006550
5.73957 5.70577 2.54378 0.014052 0.012784 -0.003262
6.73312 7.44186 1.66745 0.008557 -0.018965 0.015554
5.94821 2.24282 13.16630 0.004009 0.050777 -0.039085
0.76204 0.14614 14.50754 0.009512 -0.014157 -0.019191
7.54981 8.40697 16.34477 0.069212 -0.025482 0.033811
1.45028 2.67166 15.79543 0.058159 0.006606 0.015170
1.17623 5.96764 15.49578 -0.025832 0.073669 -0.057551
7.74266 5.17521 17.75068 0.046473 -0.153585 -0.038672
5.07028 5.87236 18.74853 -0.043286 -0.218919 0.079940
3.65706 6.24498 16.64662 -0.138060 -0.002252 -0.238550
-----------------------------------------------------------------------------------
total drift: 0.078093 0.052022 0.016684
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2865286731 eV
energy without entropy= -846.2986714181 energy(sigma->0) = -846.29057625
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.982 0.499 2.111
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.605 0.927 0.473 2.005
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.629 0.986 0.501 2.116
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.116
13 0.619 0.975 0.508 2.102
14 0.626 0.995 0.525 2.146
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.946 0.472 2.037
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 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.617 0.931 0.455 2.003
25 0.629 0.983 0.500 2.112
26 0.616 0.967 0.504 2.086
27 0.617 0.981 0.518 2.116
28 0.597 0.882 0.423 1.902
29 0.623 0.956 0.474 2.053
30 0.622 0.963 0.485 2.070
31 0.597 0.881 0.423 1.900
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 2.976 0.006 4.218
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 1.238 3.000 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.981 0.005 4.220
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
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 2.991 0.006 4.234
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 2.984 0.007 4.232
56 1.235 2.991 0.006 4.231
57 1.232 3.006 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.234 2.994 0.005 4.233
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.240 2.950 0.006 4.196
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.242 2.991 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.001 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.240 2.951 0.006 4.197
77 1.231 3.005 0.005 4.241
78 1.243 2.971 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 1.229 2.962 0.004 4.195
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.945 0.005 4.182
87 1.229 3.009 0.004 4.242
88 1.239 2.951 0.006 4.195
89 1.233 2.995 0.005 4.233
90 1.229 2.982 0.004 4.215
91 1.231 3.007 0.005 4.244
92 1.240 2.961 0.006 4.207
93 1.231 3.007 0.005 4.242
94 1.238 2.991 0.009 4.238
95 1.227 2.992 0.004 4.223
96 1.246 2.978 0.010 4.234
97 1.244 2.950 0.011 4.205
98 1.245 2.957 0.011 4.214
99 1.244 2.959 0.011 4.213
100 1.245 2.946 0.010 4.201
101 1.249 2.939 0.011 4.199
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 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.160
116 0.154 0.006 0.000 0.160
117 0.142 0.006 0.000 0.149
--------------------------------------------------
tot 108.09 239.17 16.03 363.29
total amount of memory used by VASP MPI-rank0 426128. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12062. 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): 1071.594
User time (sec): 893.199
System time (sec): 178.395
Elapsed time (sec): 1071.676
Maximum memory used (kb): 944596.
Average memory used (kb): N/A
Minor page faults: 299152
Major page faults: 0
Voluntary context switches: 21820