iterations/neb0_image02_iter84_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 05:02:28
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 0.128 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.374 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.300 0.088 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.094 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.345 0.344 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.335 0.589 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.114 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.837 0.539- 51 1.62 55 1.62 57 1.62 59 1.63
15 0.625 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.870 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.597 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.600 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.847 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.840 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.632 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.876 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.821 0.653 0.649- 92 1.63 97 1.63 82 1.65 62 1.68
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.857 0.544- 82 1.64 90 1.64 88 1.67 86 1.72
29 0.967 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.213 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.573 0.511 0.691- 94 1.63 92 1.63 95 1.64 100 1.64
32 0.072 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.029 0.438- 12 1.62 1 1.63
34 0.302 0.241 0.268- 2 1.63 6 1.63
35 0.296 0.186 0.551- 3 1.64 7 1.66
36 0.154 0.268 0.107- 103 0.97 4 1.67
37 0.156 0.276 0.415- 1 1.62 5 1.62
38 0.418 0.489 0.268- 9 1.62 6 1.63
39 0.361 0.435 0.594- 10 1.62 7 1.64
40 0.465 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.480- 19 1.62 7 1.67
42 0.223 0.435 0.194- 6 1.63 4 1.63
43 0.199 0.408 0.513- 5 1.60 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.149 0.070 0.637- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.659- 17 1.65 29 1.67
48 0.051 0.520 0.110- 104 1.00 4 1.61
49 0.071 0.527 0.431- 5 1.63 8 1.63
50 0.308 0.742 0.268- 9 1.63 13 1.63
51 0.386 0.689 0.566- 14 1.62 10 1.64
52 0.166 0.762 0.106- 105 0.97 11 1.67
53 0.144 0.778 0.412- 12 1.62 8 1.62
54 0.422 0.992 0.268- 2 1.63 13 1.63
55 0.375 0.945 0.591- 3 1.62 14 1.62
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 14 1.62 26 1.62
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.857 0.519- 14 1.63 12 1.64
60 0.277 0.577 0.358- 8 1.63 9 1.63
61 0.029 0.642 0.327- 23 1.62 8 1.62
62 0.922 0.535 0.680- 29 1.66 24 1.68
63 0.558 0.988 0.104- 106 1.00 25 1.61
64 0.576 0.080 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.786 0.203 0.556- 21 1.64 17 1.64
67 0.651 0.237 0.108- 107 0.97 18 1.67
68 0.659 0.325 0.410- 15 1.63 19 1.63
69 0.879 0.445 0.283- 23 1.62 20 1.62
70 0.927 0.428 0.586- 21 1.61 29 1.63
71 0.975 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.716 0.405 0.194- 20 1.62 18 1.63
74 0.706 0.436 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.096 0.650- 17 1.65 30 1.67
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.392 0.152 0.661- 30 1.62 3 1.65
79 0.554 0.489 0.106- 108 1.00 18 1.61
80 0.588 0.579 0.438- 19 1.62 22 1.62
81 0.826 0.696 0.251- 23 1.62 27 1.63
82 0.848 0.719 0.584- 28 1.64 24 1.65
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.944 0.281- 16 1.62 27 1.63
86 0.889 0.980 0.593- 17 1.66 28 1.72
87 0.985 0.834 0.183- 27 1.62 11 1.62
88 0.937 0.828 0.486- 12 1.63 28 1.67
89 0.727 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.906 0.519- 28 1.64 26 1.67
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.676 0.572 0.642- 24 1.63 31 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.426 0.586 0.679- 31 1.63 10 1.66
95 0.574 0.343 0.688- 30 1.62 31 1.64
96 0.537 0.257 0.579- 110 0.98 30 1.65
97 0.825 0.772 0.698- 112 0.97 24 1.63
98 0.124 0.365 0.673- 113 0.98 29 1.62
99 0.183 0.646 0.635- 114 0.97 10 1.63
100 0.620 0.552 0.756- 115 0.97 31 1.64
101 0.384 0.678 0.799- 117 0.97 116 0.98
102 0.103 0.112 0.107- 32 1.00
103 0.200 0.298 0.073- 36 0.97
104 0.096 0.612 0.110- 48 1.00
105 0.210 0.788 0.071- 52 0.97
106 0.592 0.084 0.108- 63 1.00
107 0.689 0.264 0.072- 67 0.97
108 0.593 0.583 0.108- 79 1.00
109 0.695 0.762 0.071- 83 0.97
110 0.616 0.223 0.556- 96 0.98
111 0.079 0.012 0.619- 45 0.98
112 0.768 0.853 0.694- 97 0.97
113 0.151 0.269 0.675- 98 0.98
114 0.139 0.609 0.669- 99 0.97
115 0.717 0.542 0.766- 100 0.97
116 0.474 0.637 0.803- 101 0.98
117 0.372 0.675 0.757- 101 0.97
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)
0.128209070 0.127878220 0.385805960
0.373878220 0.121776770 0.306941700
0.300279630 0.087859360 0.607875940
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.344902300 0.344324240 0.535896590
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.335479180 0.588700300 0.618575400
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.346868530 0.837248030 0.539302050
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.815050880 0.122061570 0.616762870
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839710480 0.354221480 0.535974910
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.821361250 0.653309870 0.648650630
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.843101230 0.856561840 0.544324270
0.967112730 0.386119590 0.651011430
0.543362380 0.212835110 0.646707520
0.572921680 0.511193160 0.691035350
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.295732950 0.185882860 0.551103320
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360635810 0.435002840 0.594388280
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199230890 0.408041520 0.513073420
0.267386660 0.070075480 0.356091680
0.149456560 0.069794170 0.636908440
0.014060210 0.144516440 0.335923740
0.896008060 0.230857810 0.658929310
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.385581510 0.688737840 0.566266390
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.375299520 0.945256780 0.590742060
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187593850 0.857175090 0.519272940
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.921967190 0.534887180 0.679935870
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.786128350 0.202513080 0.556458190
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.927013270 0.428220280 0.585584050
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706481340 0.435659940 0.514324730
0.758857240 0.097326340 0.359627710
0.667910670 0.095882260 0.649600140
0.508313220 0.185781620 0.337721450
0.392317650 0.151630770 0.660716010
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.847510500 0.718862570 0.584483300
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.888749710 0.979540530 0.593249460
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693923630 0.905874040 0.519172290
0.776272950 0.621851440 0.359577360
0.675571410 0.572413950 0.642144140
0.520238550 0.681272050 0.334016810
0.426152550 0.585773570 0.678596450
0.574108020 0.343088480 0.687612090
0.537453930 0.256655230 0.578592700
0.824920880 0.772325900 0.697805770
0.123623130 0.364938520 0.672992180
0.182922030 0.645855210 0.634630090
0.620320620 0.552016080 0.756085110
0.383849750 0.678313790 0.798724810
0.103209170 0.111891680 0.107252070
0.199782210 0.297647160 0.072531480
0.095997370 0.611930840 0.109547030
0.210096160 0.787957310 0.070850130
0.592413900 0.083762460 0.108029380
0.689157360 0.263895470 0.071572350
0.592684210 0.583464760 0.108301390
0.694646070 0.761629530 0.070895660
0.616064320 0.223024130 0.556294540
0.079081070 0.012296920 0.619133880
0.767696540 0.853358320 0.693938630
0.151214770 0.268502150 0.675346790
0.138880720 0.609331910 0.668709880
0.717014380 0.542480670 0.765592970
0.474485250 0.636721610 0.802570000
0.372159790 0.674554300 0.757430120
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)
0.12820907 0.12787822 0.38580596
0.37387822 0.12177677 0.30694170
0.30027963 0.08785936 0.60787594
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34490230 0.34432424 0.53589659
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33547918 0.58870030 0.61857540
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34686853 0.83724803 0.53930205
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81505088 0.12206157 0.61676287
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83971048 0.35422148 0.53597491
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.82136125 0.65330987 0.64865063
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84310123 0.85656184 0.54432427
0.96711273 0.38611959 0.65101143
0.54336238 0.21283511 0.64670752
0.57292168 0.51119316 0.69103535
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29573295 0.18588286 0.55110332
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36063581 0.43500284 0.59438828
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19923089 0.40804152 0.51307342
0.26738666 0.07007548 0.35609168
0.14945656 0.06979417 0.63690844
0.01406021 0.14451644 0.33592374
0.89600806 0.23085781 0.65892931
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38558151 0.68873784 0.56626639
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37529952 0.94525678 0.59074206
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18759385 0.85717509 0.51927294
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92196719 0.53488718 0.67993587
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78612835 0.20251308 0.55645819
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92701327 0.42822028 0.58558405
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70648134 0.43565994 0.51432473
0.75885724 0.09732634 0.35962771
0.66791067 0.09588226 0.64960014
0.50831322 0.18578162 0.33772145
0.39231765 0.15163077 0.66071601
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84751050 0.71886257 0.58448330
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88874971 0.97954053 0.59324946
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69392363 0.90587404 0.51917229
0.77627295 0.62185144 0.35957736
0.67557141 0.57241395 0.64214414
0.52023855 0.68127205 0.33401681
0.42615255 0.58577357 0.67859645
0.57410802 0.34308848 0.68761209
0.53745393 0.25665523 0.57859270
0.82492088 0.77232590 0.69780577
0.12362313 0.36493852 0.67299218
0.18292203 0.64585521 0.63463009
0.62032062 0.55201608 0.75608511
0.38384975 0.67831379 0.79872481
0.10320917 0.11189168 0.10725207
0.19978221 0.29764716 0.07253148
0.09599737 0.61193084 0.10954703
0.21009616 0.78795731 0.07085013
0.59241390 0.08376246 0.10802938
0.68915736 0.26389547 0.07157235
0.59268421 0.58346476 0.10830139
0.69464607 0.76162953 0.07089566
0.61606432 0.22302413 0.55629454
0.07908107 0.01229692 0.61913388
0.76769654 0.85335832 0.69393863
0.15121477 0.26850215 0.67534679
0.13888072 0.60933191 0.66870988
0.71701438 0.54248067 0.76559297
0.47448525 0.63672161 0.80257000
0.37215979 0.67455430 0.75743012
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.92602080 0.85612972 14.24112300
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36083838 3.35520558 12.55481382
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.26901648 5.73648411 14.49178653
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.37999795 8.15841272 12.63459585
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.94211659 1.18940700 14.44932315
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.18240762 3.45164745 12.55664868
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
8.00360686 6.36606043 15.19637939
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.21544818 8.34661267 12.75225481
9.42385592 3.76247284 15.25168746
5.29469691 2.07393342 15.15085683
5.58273218 4.98122973 16.18935505
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.88171650 1.81130207 12.91107223
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.51415074 4.23880687 13.92513842
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94136955 3.97608714 12.02011990
2.60550118 0.68283790 8.34240193
1.45635255 0.68009673 14.92128712
0.13700719 1.40821444 7.86991389
8.73098926 2.24955238 15.43718502
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.75722962 6.71128191 13.26630778
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.65703862 9.21088455 13.83971594
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82797450 8.35258837 12.16536027
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.98394333 5.21211185 15.92931998
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.66028620 1.97335226 13.03652441
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.03311395 4.17271544 13.71887574
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88418025 4.24520987 12.04943519
7.39454778 0.94837900 8.42524291
6.50833530 0.93430742 15.21862421
4.95316668 1.81031556 7.91203006
3.82286872 1.47753874 15.47904325
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.25841352 7.00482692 13.69308772
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.66026157 9.54495638 13.89845851
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.76181391 8.82712653 12.16300227
7.56425203 6.05951942 8.42406333
6.58298400 5.57778470 15.04394743
5.06937091 6.63853286 7.82523894
4.15256682 5.70796511 15.89794048
5.59429226 3.34316394 16.10915601
5.23712308 2.50093069 13.55508463
8.03829303 7.52579071 16.34797028
1.20462334 3.55607772 15.76664544
1.78245080 6.29341984 14.86791067
6.04460262 5.37902133 17.71332001
3.74035480 6.60970663 18.71226926
1.00570318 1.09030834 2.51266718
1.94674178 2.90036917 1.69924430
0.93542909 5.96284992 2.56643276
2.04724421 7.67810817 1.65985417
5.77267061 0.81620821 2.53087775
6.71536985 2.57148191 1.67677411
5.77530460 5.68546733 2.53725031
6.76885359 7.42156186 1.66092084
6.00312787 2.17321849 13.03269047
0.77059125 0.11982512 14.50487042
7.48068075 8.31539654 16.25737216
1.47348511 2.61637087 15.82180849
1.35329818 5.93752512 15.66632108
6.98681756 5.28610524 17.93606711
4.62353611 6.20441912 18.80235314
3.62644408 6.57307296 17.74483047
--------------------------------------------------------------------------------------------------------
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 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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 1349
Maximum index for augmentation-charges 1358 (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) : 0.4235055E+04 (-0.2386639E+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 = 46245.43002953
-Hartree energ DENC = -76348.39351635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05246284
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01362990
eigenvalues EBANDS = -1935.10728836
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.05523396 eV
energy without entropy = 4235.04160406 energy(sigma->0) = 4235.05069066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4665363E+04 (-0.4563470E+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 = 46245.43002953
-Hartree energ DENC = -76348.39351635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05246284
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01764498
eigenvalues EBANDS = -6600.47479230
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.30825490 eV
energy without entropy = -430.32589988 energy(sigma->0) = -430.31413656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5130783E+03 (-0.5108641E+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 = 46245.43002953
-Hartree energ DENC = -76348.39351635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05246284
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01232782
eigenvalues EBANDS = -7113.54776408
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.38654384 eV
energy without entropy = -943.39887166 energy(sigma->0) = -943.39065311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1221132E+02 (-0.1216564E+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 = 46245.43002953
-Hartree energ DENC = -76348.39351635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05246284
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01223305
eigenvalues EBANDS = -7125.75898834
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.59786286 eV
energy without entropy = -955.61009592 energy(sigma->0) = -955.60194055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4006990E+00 (-0.4001459E+00)
number of electron 559.9999943 magnetization
augmentation part 51.8843683 magnetization
Broyden mixing:
rms(total) = 0.81274E+01 rms(broyden)= 0.81217E+01
rms(prec ) = 0.84387E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46245.43002953
-Hartree energ DENC = -76348.39351635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05246284
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01220989
eigenvalues EBANDS = -7126.15966418
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.99856187 eV
energy without entropy = -956.01077176 energy(sigma->0) = -956.00263183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080099E+03 (-0.4704376E+02)
number of electron 559.9999955 magnetization
augmentation part 42.2470513 magnetization
Broyden mixing:
rms(total) = 0.37649E+01 rms(broyden)= 0.37626E+01
rms(prec ) = 0.37976E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1354
1.1354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46245.43002953
-Hartree energ DENC = -77652.19518317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.99567102
PAW double counting = 45933.23447436 -45536.60226357
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5774.58020447
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.98870949 eV
energy without entropy = -848.00030531 energy(sigma->0) = -847.99257476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4703707E+00 (-0.1439029E+01)
number of electron 559.9999955 magnetization
augmentation part 41.5665945 magnetization
Broyden mixing:
rms(total) = 0.14618E+01 rms(broyden)= 0.14616E+01
rms(prec ) = 0.14898E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2795
1.2795 1.2795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46245.43002953
-Hartree energ DENC = -77860.20869952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.17984331
PAW double counting = 65633.36170721 -65236.40875031
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5577.60123583
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.51833877 eV
energy without entropy = -847.52993462 energy(sigma->0) = -847.52220406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3373103E+00 (-0.9563671E-01)
number of electron 559.9999954 magnetization
augmentation part 41.7794157 magnetization
Broyden mixing:
rms(total) = 0.59262E+00 rms(broyden)= 0.59260E+00
rms(prec ) = 0.60987E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5584
1.0868 1.0868 2.5018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46245.43002953
-Hartree energ DENC = -77956.65471634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.15742735
PAW double counting = 75701.57518809 -75304.68112294
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5484.73660101
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18102847 eV
energy without entropy = -847.19262432 energy(sigma->0) = -847.18489376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4656504E-01 (-0.4080803E-01)
number of electron 559.9999954 magnetization
augmentation part 41.7053497 magnetization
Broyden mixing:
rms(total) = 0.85593E-01 rms(broyden)= 0.85547E-01
rms(prec ) = 0.96149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5010
2.5212 1.0378 1.0378 1.4072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46245.43002953
-Hartree energ DENC = -78080.03500269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.06472483
PAW double counting = 83553.58221751 -83157.26138722
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5366.64381223
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13446344 eV
energy without entropy = -847.14605929 energy(sigma->0) = -847.13832872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.6544278E-02 (-0.7140104E-02)
number of electron 559.9999954 magnetization
augmentation part 41.6617686 magnetization
Broyden mixing:
rms(total) = 0.59117E-01 rms(broyden)= 0.59088E-01
rms(prec ) = 0.67347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3850
2.5542 1.6645 1.0271 1.0271 0.6521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46245.43002953
-Hartree energ DENC = -78102.95903209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61767653
PAW double counting = 83112.48812283 -82716.13125367
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5344.31531768
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14100771 eV
energy without entropy = -847.15260356 energy(sigma->0) = -847.14487300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.6448365E-04 (-0.6583428E-03)
number of electron 559.9999954 magnetization
augmentation part 41.6753906 magnetization
Broyden mixing:
rms(total) = 0.33463E-01 rms(broyden)= 0.33460E-01
rms(prec ) = 0.42319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4757
2.5003 2.2576 1.0323 1.0323 1.0158 1.0158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46245.43002953
-Hartree energ DENC = -78113.48092770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72011772
PAW double counting = 82901.40421880 -82504.96567008
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5333.97747833
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14094323 eV
energy without entropy = -847.15253908 energy(sigma->0) = -847.14480851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1564645E-02 (-0.7077400E-03)
number of electron 559.9999954 magnetization
augmentation part 41.6757765 magnetization
Broyden mixing:
rms(total) = 0.11793E-01 rms(broyden)= 0.11781E-01
rms(prec ) = 0.20835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5030
2.9523 2.5220 1.1465 1.1465 0.8991 0.9271 0.9271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46245.43002953
-Hartree energ DENC = -78130.27472064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86073698
PAW double counting = 82579.34981090 -82182.84511334
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5317.39201814
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14250788 eV
energy without entropy = -847.15410372 energy(sigma->0) = -847.14637316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3612631E-02 (-0.4356212E-03)
number of electron 559.9999954 magnetization
augmentation part 41.6810363 magnetization
Broyden mixing:
rms(total) = 0.13484E-01 rms(broyden)= 0.13479E-01
rms(prec ) = 0.17603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5048
3.1320 2.5416 1.1479 1.1479 1.1465 1.1465 0.8881 0.8881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46245.43002953
-Hartree energ DENC = -78142.63147102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92978534
PAW double counting = 82482.46331365 -82085.90999294
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5305.15655190
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14612051 eV
energy without entropy = -847.15771636 energy(sigma->0) = -847.14998579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4229472E-02 (-0.2887468E-03)
number of electron 559.9999954 magnetization
augmentation part 41.6804382 magnetization
Broyden mixing:
rms(total) = 0.93718E-02 rms(broyden)= 0.93634E-02
rms(prec ) = 0.12213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6029
3.5166 2.4379 2.2321 1.1362 1.1362 0.9045 1.0281 1.0171 1.0171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46245.43002953
-Hartree energ DENC = -78149.91060486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95578844
PAW double counting = 82532.62190423 -82136.06806437
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5297.90816980
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15034998 eV
energy without entropy = -847.16194583 energy(sigma->0) = -847.15421526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4938424E-02 (-0.1231428E-03)
number of electron 559.9999954 magnetization
augmentation part 41.6783268 magnetization
Broyden mixing:
rms(total) = 0.35678E-02 rms(broyden)= 0.35615E-02
rms(prec ) = 0.53525E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7131
4.8279 2.7706 2.4888 1.0822 1.0822 1.0837 1.0837 0.9133 0.9133 0.8854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46245.43002953
-Hartree energ DENC = -78158.31154347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98945569
PAW double counting = 82630.81345118 -82234.26781029
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5289.53763787
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15528840 eV
energy without entropy = -847.16688425 energy(sigma->0) = -847.15915369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2220031E-02 (-0.3989112E-04)
number of electron 559.9999954 magnetization
augmentation part 41.6770580 magnetization
Broyden mixing:
rms(total) = 0.36592E-02 rms(broyden)= 0.36579E-02
rms(prec ) = 0.43298E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7099
5.3150 2.8172 2.4727 1.0182 1.0182 1.0236 1.0236 1.1469 1.1469 0.8632
0.9633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46245.43002953
-Hartree energ DENC = -78162.30767286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99367923
PAW double counting = 82646.37555456 -82249.83402359
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.54384215
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15750843 eV
energy without entropy = -847.16910428 energy(sigma->0) = -847.16137372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1042324E-02 (-0.1877331E-04)
number of electron 559.9999954 magnetization
augmentation part 41.6771973 magnetization
Broyden mixing:
rms(total) = 0.24662E-02 rms(broyden)= 0.24646E-02
rms(prec ) = 0.29475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7282
5.6416 2.8148 2.4559 1.3552 1.3552 1.2702 1.0561 1.0561 0.8741 0.8741
0.9924 0.9924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46245.43002953
-Hartree energ DENC = -78163.37730473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98886424
PAW double counting = 82630.94306352 -82234.40206301
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.46990714
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15855076 eV
energy without entropy = -847.17014661 energy(sigma->0) = -847.16241604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2418
total energy-change (2. order) :-0.7637714E-03 (-0.2921750E-05)
number of electron 559.9999954 magnetization
augmentation part 41.6774822 magnetization
Broyden mixing:
rms(total) = 0.12933E-02 rms(broyden)= 0.12930E-02
rms(prec ) = 0.16711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8626
6.8292 3.2245 2.4924 2.4924 0.9660 0.9660 1.1787 1.1787 0.8683 1.0311
1.0311 0.9774 0.9774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46245.43002953
-Hartree energ DENC = -78164.08535337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98511688
PAW double counting = 82619.77315628 -82223.23270146
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.75832922
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15931453 eV
energy without entropy = -847.17091038 energy(sigma->0) = -847.16317981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.5374841E-03 (-0.3682789E-05)
number of electron 559.9999954 magnetization
augmentation part 41.6777883 magnetization
Broyden mixing:
rms(total) = 0.72118E-03 rms(broyden)= 0.72056E-03
rms(prec ) = 0.87708E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8602
7.0456 3.4012 2.6130 2.4850 1.2671 1.2671 0.9886 0.9886 1.0299 1.0299
0.8747 0.8747 1.0886 1.0886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46245.43002953
-Hartree energ DENC = -78164.78764387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98267954
PAW double counting = 82613.76072076 -82217.22108373
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.05332109
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15985201 eV
energy without entropy = -847.17144786 energy(sigma->0) = -847.16371730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.1074475E-03 (-0.3236167E-05)
number of electron 559.9999954 magnetization
augmentation part 41.6774925 magnetization
Broyden mixing:
rms(total) = 0.67836E-03 rms(broyden)= 0.67721E-03
rms(prec ) = 0.75420E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8199
7.3010 3.5205 2.8123 2.4781 1.2619 1.2619 0.9864 0.9864 1.1257 1.1257
0.9591 0.8461 0.8461 0.8940 0.8940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46245.43002953
-Hartree energ DENC = -78164.94771352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98579949
PAW double counting = 82614.87194772 -82218.33212286
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.89666666
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15995946 eV
energy without entropy = -847.17155531 energy(sigma->0) = -847.16382474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.3306408E-04 (-0.3677632E-06)
number of electron 559.9999954 magnetization
augmentation part 41.6776745 magnetization
Broyden mixing:
rms(total) = 0.57955E-03 rms(broyden)= 0.57950E-03
rms(prec ) = 0.62752E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8189
7.3303 3.7097 2.8176 2.4527 1.5866 1.2739 1.2739 1.0562 1.0562 0.8609
0.8978 0.8978 0.9608 0.9608 0.9837 0.9837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46245.43002953
-Hartree energ DENC = -78165.00017389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98521225
PAW double counting = 82614.13991841 -82217.59897540
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.84477027
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15999252 eV
energy without entropy = -847.17158837 energy(sigma->0) = -847.16385781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1984361E-04 (-0.2062800E-06)
number of electron 559.9999954 magnetization
augmentation part 41.6776966 magnetization
Broyden mixing:
rms(total) = 0.26203E-03 rms(broyden)= 0.26191E-03
rms(prec ) = 0.29831E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9079
7.8659 4.6903 2.9391 2.4890 2.2013 1.2535 1.2535 1.0008 1.0008 0.9679
0.9679 1.0063 1.0063 1.0659 0.9857 0.8703 0.8703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46245.43002953
-Hartree energ DENC = -78165.04521388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98585015
PAW double counting = 82616.27195363 -82219.73053366
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.80086498
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16001237 eV
energy without entropy = -847.17160822 energy(sigma->0) = -847.16387765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8500443E-05 (-0.1481421E-06)
number of electron 559.9999954 magnetization
augmentation part 41.6776966 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46245.43002953
-Hartree energ DENC = -78165.11544028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98648683
PAW double counting = 82616.81992530 -82220.27823617
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.73155292
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16002087 eV
energy without entropy = -847.17161672 energy(sigma->0) = -847.16388615
--------------------------------------------------------------------------------------------------------
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 -90.3342 2 -90.3121 3 -90.2638 4 -89.9522 5 -90.0746
6 -90.2249 7 -90.4316 8 -90.1802 9 -90.2476 10 -90.2455
11 -89.9236 12 -90.4622 13 -90.2116 14 -90.3857 15 -90.4758
16 -90.2938 17 -91.2126 18 -89.9679 19 -90.4214 20 -90.1965
21 -90.4963 22 -90.2567 23 -90.1779 24 -90.6635 25 -89.9457
26 -90.6168 27 -90.1898 28 -91.1963 29 -90.7902 30 -90.7013
31 -90.4849 32 -75.4365 33 -76.3628 34 -76.1595 35 -76.0234
36 -76.4508 37 -76.1435 38 -76.1487 39 -75.9881 40 -76.0627
41 -76.2529 42 -76.0707 43 -75.7225 44 -76.2132 45 -76.3307
46 -76.2152 47 -76.7729 48 -75.4654 49 -75.9731 50 -76.1073
51 -76.2259 52 -76.4159 53 -76.1962 54 -76.1672 55 -76.2397
56 -76.0496 57 -76.3705 58 -76.0501 59 -76.3876 60 -76.1241
61 -76.0745 62 -76.5035 63 -75.4675 64 -76.5397 65 -76.1416
66 -76.9590 67 -76.5056 68 -76.4495 69 -76.1227 70 -76.6266
71 -76.0732 72 -76.3870 73 -76.0581 74 -76.5767 75 -76.2895
76 -76.8148 77 -76.3054 78 -76.4141 79 -75.4936 80 -76.1267
81 -76.0931 82 -76.5471 83 -76.4866 84 -76.2659 85 -76.1681
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91 -76.1892 92 -76.3009 93 -76.1991 94 -76.3574 95 -76.6155
96 -76.6013 97 -76.3205 98 -76.3949 99 -76.0682 100 -76.4205
101 -74.5711 102 -38.9242 103 -40.6586 104 -38.9593 105 -40.6082
106 -38.9404 107 -40.7101 108 -38.9688 109 -40.6877 110 -40.5046
111 -40.3210 112 -40.5820 113 -40.2807 114 -40.1640 115 -40.6457
116 -38.5116 117 -38.6156
E-fermi : -1.1081 XC(G=0): -6.1444 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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265 -3.0022 2.00000
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279 -2.4244 2.00000
280 -1.2764 1.99989
281 2.5496 -0.00000
282 3.1355 -0.00000
283 3.6297 -0.00000
284 4.0487 -0.00000
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286 4.4686 0.00000
287 4.5004 0.00000
288 4.5651 0.00000
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290 4.8260 0.00000
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297 5.3627 0.00000
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299 5.4572 0.00000
300 5.4894 0.00000
301 5.5967 0.00000
302 5.6369 0.00000
303 5.7198 0.00000
304 5.7337 0.00000
305 5.8559 0.00000
306 5.9092 0.00000
307 5.9976 0.00000
308 6.0164 0.00000
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310 6.1369 0.00000
311 6.1890 0.00000
312 6.2156 0.00000
313 6.2410 0.00000
314 6.2713 0.00000
315 6.3284 0.00000
316 6.3478 0.00000
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336 6.9281 0.00000
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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
19.213 26.811 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.811 37.418 -0.003 -0.000 -0.002 -0.006 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
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0.019 -0.013 0.058 6.440 0.023 -0.014 -2.147 -0.009
0.074 -0.041 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.081 0.046 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.009 0.006 -0.014 -2.147 -0.010 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.665
------------------------ 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 57923.31600 57809.95195-69488.02641 -87.82046 466.82461 -191.01934
Hartree 67842.71249 67504.90105-57182.37992 -2.63168 485.27867 -129.84013
E(xc) -2611.13807 -2609.69162 -2611.24120 0.59944 -0.12041 -0.38296
Local ************************118767.87310 96.05953 -970.93415 290.72600
n-local -799.63682 -794.75889 -780.94759 -10.97044 -4.09789 0.13707
augment 335.25546 332.11473 329.62985 0.89289 1.55712 1.87783
Kinetic 10531.47071 10480.24883 10441.24449 11.24381 23.31612 26.54365
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.8123642 -23.9729674 -40.2504821 7.3730792 1.8240695 -1.9578836
in kB -12.1089647 -17.2663293 -28.9900731 5.3103986 1.3137708 -1.4101493
external PRESSURE = -19.4551224 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
-----------------------------------------------------------------------------------------------
0.489E+01 0.113E+02 0.741E+02 -.440E+01 -.104E+02 -.741E+02 -.463E+00 -.772E+00 -.227E-01 -.261E-04 -.114E-03 -.240E-03
0.234E+01 0.786E+01 0.232E+03 -.249E+01 -.766E+01 -.232E+03 0.802E-01 -.258E+00 -.298E+00 -.116E-04 -.480E-04 0.193E-03
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0.246E+01 -.906E+01 0.509E+03 -.278E+01 0.117E+02 -.510E+03 0.324E+00 -.271E+01 0.147E+01 0.102E-03 -.975E-04 0.201E-03
0.182E+02 0.172E+00 -.766E+02 -.154E+02 0.129E+01 0.772E+02 -.289E+01 -.895E+00 -.119E+01 -.102E-03 -.747E-04 -.497E-03
0.815E+01 0.291E+00 0.376E+03 -.797E+01 -.104E+00 -.376E+03 -.185E+00 -.169E+00 0.295E+00 -.671E-04 -.436E-04 0.413E-03
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-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.843E-05 0.485E-04 -.180E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.295E-04 0.234E-04 -.732E-05
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.220E+03 -.327E+01 -.211E+01 0.739E+01 -.571E-05 -.732E-04 0.677E-05
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.152E-05 0.342E-04 0.199E-04
-.419E+02 -.147E+02 0.212E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.468E-05 0.565E-04 -.834E-04
-.361E+02 0.351E+02 -.264E+02 0.421E+02 -.377E+02 0.221E+02 -.599E+01 0.254E+01 0.432E+01 -.273E-04 -.416E-04 0.173E-04
0.444E+02 0.549E+02 -.980E+02 -.502E+02 -.595E+02 0.948E+02 0.578E+01 0.464E+01 0.325E+01 -.253E-04 -.117E-03 0.513E-04
0.444E+02 -.785E+02 -.146E+03 -.491E+02 0.853E+02 0.145E+03 0.471E+01 -.685E+01 0.504E+00 -.115E-03 0.585E-05 0.131E-03
-.245E+02 0.750E+02 -.165E+03 0.269E+02 -.828E+02 0.165E+03 -.242E+01 0.777E+01 -.576E+00 0.551E-04 -.571E-04 0.274E-03
0.316E+02 0.103E+01 -.205E+03 -.354E+02 -.390E+01 0.212E+03 0.383E+01 0.289E+01 -.676E+01 -.278E-05 0.322E-04 0.394E-03
-.885E+02 0.727E+01 -.166E+03 0.964E+02 -.791E+01 0.168E+03 -.798E+01 0.677E+00 -.214E+01 -.302E-04 0.663E-04 0.148E-03
-.577E+02 0.181E+02 -.129E+03 0.651E+02 -.214E+02 0.130E+03 -.743E+01 0.339E+01 -.927E+00 -.176E-03 0.762E-04 0.118E-03
0.311E+02 -.210E+02 -.580E+02 -.324E+02 0.208E+02 0.499E+02 0.114E+01 0.227E+00 0.814E+01 -.829E-04 0.682E-04 0.286E-03
-----------------------------------------------------------------------------------------------
-.142E+03 -.235E+02 0.983E+02 0.853E-12 -.714E-12 0.303E-11 0.142E+03 0.236E+02 -.984E+02 -.611E-03 0.662E-03 0.260E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.032300 0.098967 0.035430
3.64319 1.18663 7.19093 -0.077165 -0.051981 -0.092109
2.92602 0.85613 14.24112 -0.014769 0.006886 0.008035
0.98016 3.85214 3.50165 -0.002330 -0.023869 -0.039136
0.91191 3.70066 10.83196 -0.060580 0.563779 -0.605346
3.42637 3.59238 5.35134 -0.005997 0.017387 -0.092315
3.36084 3.35521 12.55481 0.028751 0.004126 -0.024952
1.25716 6.12920 8.94385 -0.110313 -0.208199 0.243539
3.70061 6.06168 7.17946 -0.046878 -0.002129 0.037553
3.26902 5.73648 14.49179 -0.002853 0.047936 0.036415
1.10768 8.70983 3.42919 -0.002093 -0.007040 -0.050112
0.86185 8.51466 10.85531 0.404152 -0.344494 -0.060825
3.50580 8.47334 5.34819 -0.026430 -0.030181 -0.095600
3.38000 8.15841 12.63460 0.035199 -0.033837 -0.004601
6.08976 1.66641 9.05526 0.032707 -0.043803 -0.241909
8.47391 0.94253 7.21552 0.069393 -0.039446 -0.127425
7.94212 1.18941 14.44932 0.026645 0.007176 -0.013418
5.81565 3.57445 3.47499 0.049657 -0.007287 -0.023408
5.84833 4.11701 10.79491 -0.266906 0.867446 -0.190266
8.25403 3.36542 5.37144 0.012401 0.066481 -0.098879
8.18241 3.45165 12.55665 0.008426 -0.011766 0.028347
6.16166 6.59339 9.01815 -0.054914 -0.093072 0.093779
8.53625 5.87040 7.14229 0.069960 0.022639 0.015676
8.00361 6.36606 15.19638 0.002563 -0.023752 0.002011
5.88685 8.45173 3.45303 0.040906 0.001729 -0.011052
5.75108 8.99104 10.84739 0.413337 -0.661546 0.614316
8.35242 8.26439 5.29994 0.009544 0.009933 -0.122272
8.21545 8.34661 12.75225 0.014842 0.037273 -0.000648
9.42386 3.76247 15.25169 0.014739 -0.023430 0.001690
5.29470 2.07393 15.15086 -0.003554 0.027627 0.005477
5.58273 4.98123 16.18936 0.135553 -0.023092 0.096091
0.69799 0.14651 2.41642 -0.012673 -0.017091 0.024630
0.79461 0.27824 10.26788 -0.082094 -0.042998 0.041486
2.93808 2.34424 6.28344 0.006550 0.002923 0.042257
2.88172 1.81130 12.91107 -0.024467 -0.027744 0.017685
1.50512 2.61629 2.51596 0.002357 0.039185 0.015052
1.52236 2.69321 9.71735 -0.025228 -0.178874 -0.061787
4.07524 4.76882 6.27120 0.022275 -0.069339 -0.004452
3.51415 4.23881 13.92514 0.044831 -0.013382 0.017922
4.53334 3.00847 4.30796 0.030989 -0.021715 0.015832
4.37021 3.65170 11.25589 -0.461132 -0.665526 1.102572
2.17067 4.24195 4.54961 -0.036029 0.019709 0.024231
1.94137 3.97609 12.02012 -0.007193 0.014211 -0.012861
2.60550 0.68284 8.34240 0.017680 -0.005540 -0.003848
1.45635 0.68010 14.92129 0.013732 -0.019193 0.003472
0.13701 1.40821 7.86991 -0.028992 0.022793 -0.008273
8.73099 2.24955 15.43719 0.007360 -0.015366 -0.022245
0.49536 5.06854 2.56549 -0.006160 -0.018584 0.027820
0.69133 5.13438 10.09884 -0.303532 0.176556 -0.502107
3.00486 7.23003 6.27931 -0.011858 0.049891 -0.004643
3.75723 6.71128 13.26631 -0.035084 -0.018408 0.005759
1.61609 7.42942 2.49391 0.004043 0.005929 0.026941
1.40408 7.58213 9.65039 -0.053277 0.134018 -0.028268
4.11017 9.66701 6.28089 0.020503 -0.020111 0.031318
3.65704 9.21088 13.83972 0.017247 0.000042 0.014066
4.64460 7.88531 4.34328 0.011599 0.004266 0.037651
4.28641 8.47814 11.32577 0.163062 -0.047322 -0.020765
2.27596 9.10900 4.49739 -0.010752 0.025072 0.039916
1.82797 8.35259 12.16536 0.003714 0.049435 0.004453
2.70045 5.62431 8.39224 0.071163 0.017540 -0.071184
0.28041 6.25708 7.65577 -0.019845 0.060953 -0.085565
8.98394 5.21211 15.92932 -0.008248 -0.032099 -0.005537
5.43753 9.62382 2.44379 0.011231 -0.012372 0.017486
5.60880 0.78033 10.33861 0.070568 -0.061757 0.263981
7.96584 1.89758 6.00423 -0.025152 0.020197 0.047741
7.66029 1.97335 13.03652 -0.005242 -0.003447 0.003667
6.33914 2.30596 2.53196 -0.011542 0.025372 0.010562
6.42018 3.16217 9.60558 0.086540 -0.053639 0.208419
8.56655 4.33340 6.63840 -0.012728 -0.088775 -0.029302
9.03311 4.17272 13.71888 0.001967 -0.005314 0.007786
9.50238 3.20729 4.35038 0.047819 -0.033659 0.007945
9.22310 3.17975 11.40751 1.117115 -0.325136 -1.778896
6.98005 3.94776 4.55312 -0.040815 0.011466 0.019158
6.88418 4.24521 12.04944 0.003386 0.006161 0.005439
7.39455 0.94838 8.42524 -0.095493 0.025575 0.090666
6.50834 0.93431 15.21862 0.003725 -0.007182 0.009126
4.95317 1.81032 7.91203 0.081095 0.015970 0.099939
3.82287 1.47754 15.47904 -0.003297 0.002096 0.004791
5.40081 4.76328 2.47208 -0.006807 -0.003899 -0.004293
5.72889 5.64051 10.25825 -0.197136 0.060201 -0.332228
8.05086 6.77733 5.88571 -0.034345 0.040011 0.009778
8.25841 7.00483 13.69309 0.023320 -0.013728 -0.003856
6.37924 7.16884 2.51406 0.011217 0.019013 0.018260
6.31915 8.09314 9.62248 -0.010846 0.136471 -0.032735
8.66875 9.20291 6.59193 0.011641 -0.017746 0.028484
8.66026 9.54496 13.89846 -0.019171 -0.003778 -0.000492
9.59971 8.13111 4.27945 0.059335 -0.027601 0.025673
9.12757 8.07245 11.38136 -0.584508 0.527376 1.443325
7.08244 8.86113 4.48485 -0.049425 0.038279 0.005816
6.76181 8.82713 12.16300 -0.011040 -0.002588 -0.011700
7.56425 6.05952 8.42406 -0.028174 -0.004922 0.004037
6.58298 5.57778 15.04395 -0.052558 -0.004277 -0.011110
5.06937 6.63853 7.82524 0.016027 0.023604 -0.038148
4.15257 5.70797 15.89794 -0.183488 0.088782 -0.111139
5.59429 3.34316 16.10916 0.008669 0.014602 -0.015039
5.23712 2.50093 13.55508 -0.026240 -0.013889 -0.043475
8.03829 7.52579 16.34797 -0.009602 0.020708 0.012411
1.20462 3.55608 15.76665 -0.012344 0.011720 0.004620
1.78245 6.29342 14.86791 0.006219 -0.050683 -0.014784
6.04460 5.37902 17.71332 0.047803 -0.030930 -0.056629
3.74035 6.60971 18.71227 -0.094958 0.074447 0.091593
1.00570 1.09031 2.51267 0.003416 -0.016187 -0.014264
1.94674 2.90037 1.69924 0.007637 -0.015486 -0.006525
0.93543 5.96285 2.56643 0.010659 0.011732 -0.012686
2.04724 7.67811 1.65985 0.000486 -0.016867 0.000376
5.77267 0.81621 2.53088 0.002878 -0.015522 -0.028598
6.71537 2.57148 1.67677 0.000191 -0.012327 0.002305
5.77530 5.68547 2.53725 0.013295 0.018610 -0.011929
6.76885 7.42156 1.66092 0.003730 -0.019462 0.003396
6.00313 2.17322 13.03269 0.013804 -0.016378 -0.030460
0.77059 0.11983 14.50487 0.014646 0.014140 0.010451
7.48068 8.31540 16.25737 -0.022262 -0.019901 -0.029425
1.47349 2.61637 15.82181 0.006095 -0.005641 0.008057
1.35330 5.93753 15.66632 0.029433 0.007595 0.051538
6.98682 5.28611 17.93607 -0.055848 0.031724 0.008230
4.62354 6.20442 18.80235 0.013674 0.021411 0.105985
3.62644 6.57307 17.74483 -0.171432 0.076132 0.001058
-----------------------------------------------------------------------------------
total drift: 0.062812 0.076817 -0.000871
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1600208686 eV
energy without entropy= -847.1716167190 energy(sigma->0) = -847.16388615
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.501 2.118
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.605 0.926 0.473 2.004
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.968 0.491 2.082
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.514 2.114
13 0.619 0.975 0.508 2.102
14 0.622 0.983 0.514 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.953 0.477 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.985 0.518 2.125
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.946 0.470 2.035
25 0.629 0.982 0.500 2.112
26 0.615 0.964 0.500 2.079
27 0.617 0.981 0.518 2.116
28 0.602 0.904 0.443 1.950
29 0.624 0.959 0.476 2.059
30 0.628 0.977 0.493 2.098
31 0.626 0.975 0.495 2.095
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.237 2.978 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.002 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.233 2.979 0.005 4.218
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 3.004 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 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.988 0.006 4.228
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 2.991 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.242 2.949 0.006 4.197
63 1.240 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 2.994 0.007 4.243
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 1.241 2.996 0.007 4.244
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 1.237 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.220
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.978 0.005 4.212
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 1.239 2.963 0.006 4.207
89 1.233 2.995 0.005 4.233
90 1.229 2.977 0.004 4.211
91 1.231 3.008 0.005 4.244
92 1.241 2.982 0.007 4.230
93 1.231 3.007 0.005 4.242
94 1.238 2.974 0.006 4.218
95 1.233 2.991 0.005 4.229
96 1.243 2.988 0.010 4.241
97 1.243 2.957 0.011 4.211
98 1.245 2.959 0.011 4.215
99 1.243 2.961 0.011 4.215
100 1.240 2.965 0.010 4.215
101 1.250 2.936 0.016 4.201
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 0.152 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 0.146 0.006 0.000 0.153
111 0.147 0.006 0.000 0.153
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.151 0.006 0.000 0.157
116 0.155 0.006 0.000 0.161
117 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 108.14 239.35 16.13 363.62
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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): 1061.396
User time (sec): 878.616
System time (sec): 182.781
Elapsed time (sec): 1063.094
Maximum memory used (kb): 942708.
Average memory used (kb): N/A
Minor page faults: 286735
Major page faults: 0
Voluntary context switches: 22391