./iterations/neb0_image02_iter68_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 21:18:16
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 0.301 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 0.345 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 57 1.62 55 1.63 59 1.64
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 0.820 0.654 0.649- 92 1.63 97 1.64 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 0.856 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.966 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 0.572 0.511 0.692- 92 1.63 100 1.64 95 1.64 94 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 0.297 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 0.360 0.436 0.595- 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 0.407 0.513- 5 1.60 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.150 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 0.567- 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 0.376 0.945 0.591- 3 1.62 14 1.63
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 1.64 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 0.536 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 0.202 0.556- 17 1.64 21 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 0.926 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 0.707 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 0.393 0.151 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 0.846 0.719 0.585- 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 0.888 0.979 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 0.674 0.574 0.644- 31 1.63 24 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.424 0.585 0.679- 31 1.64 10 1.66
95 0.573 0.343 0.689- 30 1.62 31 1.64
96 0.539 0.259 0.579- 110 0.98 30 1.65
97 0.826 0.774 0.698- 112 0.97 24 1.64
98 0.123 0.365 0.673- 113 0.98 29 1.62
99 0.182 0.647 0.634- 114 0.97 10 1.63
100 0.621 0.548 0.757- 115 0.97 31 1.64
101 0.383 0.680 0.797- 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 0.224 0.557- 96 0.98
111 0.079 0.012 0.619- 45 0.98
112 0.768 0.855 0.694- 97 0.97
113 0.151 0.269 0.676- 98 0.98
114 0.134 0.609 0.667- 99 0.97
115 0.718 0.539 0.766- 100 0.97
116 0.472 0.634 0.801- 101 0.98
117 0.371 0.678 0.756- 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
0.300966080 0.087538670 0.608065650
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345138750 0.344628080 0.536040190
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.334587940 0.589290210 0.618932650
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347440250 0.836955450 0.539413200
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814968070 0.121832690 0.616724730
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839505870 0.353836290 0.535966450
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.820413050 0.654250670 0.649172440
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842914680 0.856431820 0.544400320
0.966425510 0.386269480 0.651085460
0.543395820 0.213199500 0.647222970
0.571806860 0.510668130 0.692373940
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.297459200 0.185733410 0.551396250
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360013510 0.435571340 0.594505140
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199126910 0.407409110 0.513123820
0.267386660 0.070075480 0.356091680
0.149925120 0.069753930 0.636869020
0.014060210 0.144516440 0.335923740
0.895742540 0.230842900 0.658855640
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.386371120 0.689005440 0.566738110
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.375983760 0.945037140 0.590891920
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.188069600 0.856983520 0.519168330
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.922215660 0.535596200 0.679767800
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.786058280 0.201821550 0.556317160
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.925956250 0.428048150 0.585717190
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706518390 0.435700520 0.514337100
0.758857240 0.097326340 0.359627710
0.667929270 0.095960650 0.649782600
0.508313220 0.185781620 0.337721450
0.392802870 0.150835940 0.661050090
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.845904120 0.718615100 0.584678330
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.888354550 0.979207250 0.593396230
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693897920 0.905896810 0.519137180
0.776272950 0.621851440 0.359577360
0.674135190 0.573532800 0.643862420
0.520238550 0.681272050 0.334016810
0.424136820 0.585409750 0.679121840
0.572848660 0.342871890 0.688601110
0.538565450 0.259036660 0.579275880
0.826365990 0.774261420 0.697889450
0.122826680 0.365455560 0.673200440
0.181807140 0.646843710 0.634007820
0.620906340 0.548173910 0.757299190
0.383452270 0.679902720 0.796861950
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
0.616386550 0.223621620 0.556882190
0.079387730 0.012280610 0.619267800
0.768093360 0.854606500 0.694427000
0.150620280 0.269044070 0.675519170
0.134290950 0.608957980 0.667001620
0.718066600 0.538928090 0.765814960
0.472446590 0.633649440 0.800891950
0.370877900 0.677714530 0.755585380
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
0.30096608 0.08753867 0.60806565
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34513875 0.34462808 0.53604019
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33458794 0.58929021 0.61893265
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34744025 0.83695545 0.53941320
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81496807 0.12183269 0.61672473
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83950587 0.35383629 0.53596645
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.82041305 0.65425067 0.64917244
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84291468 0.85643182 0.54440032
0.96642551 0.38626948 0.65108546
0.54339582 0.21319950 0.64722297
0.57180686 0.51066813 0.69237394
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29745920 0.18573341 0.55139625
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36001351 0.43557134 0.59450514
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19912691 0.40740911 0.51312382
0.26738666 0.07007548 0.35609168
0.14992512 0.06975393 0.63686902
0.01406021 0.14451644 0.33592374
0.89574254 0.23084290 0.65885564
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38637112 0.68900544 0.56673811
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37598376 0.94503714 0.59089192
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18806960 0.85698352 0.51916833
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92221566 0.53559620 0.67976780
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78605828 0.20182155 0.55631716
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92595625 0.42804815 0.58571719
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70651839 0.43570052 0.51433710
0.75885724 0.09732634 0.35962771
0.66792927 0.09596065 0.64978260
0.50831322 0.18578162 0.33772145
0.39280287 0.15083594 0.66105009
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84590412 0.71861510 0.58467833
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88835455 0.97920725 0.59339623
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69389792 0.90589681 0.51913718
0.77627295 0.62185144 0.35957736
0.67413519 0.57353280 0.64386242
0.52023855 0.68127205 0.33401681
0.42413682 0.58540975 0.67912184
0.57284866 0.34287189 0.68860111
0.53856545 0.25903666 0.57927588
0.82636599 0.77426142 0.69788945
0.12282668 0.36545556 0.67320044
0.18180714 0.64684371 0.63400782
0.62090634 0.54817391 0.75729919
0.38345227 0.67990272 0.79686195
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
0.61638655 0.22362162 0.55688219
0.07938773 0.01228061 0.61926780
0.76809336 0.85460650 0.69442700
0.15062028 0.26904407 0.67551917
0.13429095 0.60895798 0.66700162
0.71806660 0.53892809 0.76581496
0.47244659 0.63364944 0.80089195
0.37087790 0.67771453 0.75558538
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.93270979 0.85300481 14.24556747
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36314242 3.35816629 12.55817804
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.26033196 5.74223238 14.50015607
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38556898 8.15556173 12.63719984
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.94130966 1.18717672 14.44842962
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.18041384 3.44789404 12.55645048
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.99436729 6.37522789 15.20860419
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.21363037 8.34534571 12.75403649
9.41715943 3.76393342 15.25342181
5.29502276 2.07748415 15.16293263
5.57186902 4.97611367 16.22071511
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.89853763 1.80984578 12.91793490
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.50808685 4.24434652 13.92787618
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94035633 3.96992474 12.02130066
2.60550118 0.68283790 8.34240193
1.46091835 0.67970462 14.92036360
0.13700719 1.40821444 7.86991389
8.72840195 2.24940709 15.43545910
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.76492383 6.71388949 13.27735908
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.66370607 9.20874430 13.84322682
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83261036 8.35072165 12.16290950
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.98636450 5.21902076 15.92538249
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65960342 1.96661377 13.03322040
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.02281401 4.17103815 13.72199490
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88454128 4.24560529 12.04972499
7.39454778 0.94837900 8.42524291
6.50851654 0.93507128 15.22289882
4.95316668 1.81031556 7.91203006
3.82759686 1.46979367 15.48686997
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.24276043 7.00241549 13.69765682
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.65641101 9.54170879 13.90189699
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.76156338 8.82734840 12.16217973
7.56425203 6.05951942 8.42406333
6.56898901 5.58868713 15.08420274
5.06937091 6.63853286 7.82523894
4.13292490 5.70441994 15.91024915
5.58202065 3.34105342 16.13232645
5.24795409 2.52413611 13.57108995
8.05237464 7.54465104 16.34993071
1.19686247 3.56111592 15.77152448
1.77158695 6.30305210 14.85333232
6.05031007 5.34158199 17.74176309
3.73648162 6.62518967 18.66862677
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
6.00626779 2.17904062 13.04645775
0.77357945 0.11966619 14.50800785
7.48454749 8.32755921 16.26881354
1.46769221 2.62165151 15.82584695
1.30857399 5.93388142 15.62630051
6.99707073 5.25148777 17.94126782
4.60367076 6.17448291 18.76304032
3.61395294 6.60386725 17.70161250
--------------------------------------------------------------------------------------------------------
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 426152. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12086. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1351
Maximum index for augmentation-charges 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) : 0.4234336E+04 (-0.2386594E+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 = 46129.22543605
-Hartree energ DENC = -76233.06422184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.00553287
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01133285
eigenvalues EBANDS = -1934.90221598
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.33578036 eV
energy without entropy = 4234.32444751 energy(sigma->0) = 4234.33200275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664844E+04 (-0.4563148E+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 = 46129.22543605
-Hartree energ DENC = -76233.06422184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.00553287
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02360349
eigenvalues EBANDS = -6599.75878581
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.50851883 eV
energy without entropy = -430.53212232 energy(sigma->0) = -430.51638666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128889E+03 (-0.5106805E+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 = 46129.22543605
-Hartree energ DENC = -76233.06422184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.00553287
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01202145
eigenvalues EBANDS = -7112.63607520
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.39739026 eV
energy without entropy = -943.40941171 energy(sigma->0) = -943.40139741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1218985E+02 (-0.1214475E+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 = 46129.22543605
-Hartree energ DENC = -76233.06422184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.00553287
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01196166
eigenvalues EBANDS = -7124.82586611
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.58724096 eV
energy without entropy = -955.59920262 energy(sigma->0) = -955.59122818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4005041E+00 (-0.3999656E+00)
number of electron 559.9999837 magnetization
augmentation part 51.8857610 magnetization
Broyden mixing:
rms(total) = 0.81263E+01 rms(broyden)= 0.81207E+01
rms(prec ) = 0.84377E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46129.22543605
-Hartree energ DENC = -76233.06422184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.00553287
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01194768
eigenvalues EBANDS = -7125.22635628
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.98774510 eV
energy without entropy = -955.99969279 energy(sigma->0) = -955.99172766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080223E+03 (-0.4705165E+02)
number of electron 559.9999867 magnetization
augmentation part 42.2473396 magnetization
Broyden mixing:
rms(total) = 0.37645E+01 rms(broyden)= 0.37622E+01
rms(prec ) = 0.37971E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1351
1.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46129.22543605
-Hartree energ DENC = -77536.94972726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.95068233
PAW double counting = 45926.38551901 -45529.75458948
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5773.55150074
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.96541328 eV
energy without entropy = -847.97700909 energy(sigma->0) = -847.96927855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4689243E+00 (-0.1439879E+01)
number of electron 559.9999868 magnetization
augmentation part 41.5674239 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= 1.2793
1.2793 1.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46129.22543605
-Hartree energ DENC = -77744.82901157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.12406425
PAW double counting = 65615.59456388 -65218.64200198
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5576.69830648
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.49648900 eV
energy without entropy = -847.50808485 energy(sigma->0) = -847.50035429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3366811E+00 (-0.9594025E-01)
number of electron 559.9999867 magnetization
augmentation part 41.7800401 magnetization
Broyden mixing:
rms(total) = 0.59255E+00 rms(broyden)= 0.59254E+00
rms(prec ) = 0.60983E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5579
1.0867 1.0867 2.5003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46129.22543605
-Hartree energ DENC = -77841.20183815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.09567455
PAW double counting = 75676.82607857 -75279.93342199
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5483.90050372
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15980786 eV
energy without entropy = -847.17140371 energy(sigma->0) = -847.16367314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4729632E-01 (-0.4081457E-01)
number of electron 559.9999867 magnetization
augmentation part 41.7057159 magnetization
Broyden mixing:
rms(total) = 0.85504E-01 rms(broyden)= 0.85458E-01
rms(prec ) = 0.96120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5004
2.5214 1.0376 1.0376 1.4049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46129.22543605
-Hartree energ DENC = -77964.56788833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.00031312
PAW double counting = 83516.32307278 -83120.00347201
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5365.81873999
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11251154 eV
energy without entropy = -847.12410739 energy(sigma->0) = -847.11637682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.6662670E-02 (-0.7239173E-02)
number of electron 559.9999867 magnetization
augmentation part 41.6623094 magnetization
Broyden mixing:
rms(total) = 0.59283E-01 rms(broyden)= 0.59253E-01
rms(prec ) = 0.67530E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3844
2.5542 1.6642 1.0274 1.0274 0.6489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46129.22543605
-Hartree energ DENC = -77987.52548173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55530757
PAW double counting = 83082.69244598 -82686.33670094
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5343.45894799
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11917421 eV
energy without entropy = -847.13077006 energy(sigma->0) = -847.12303949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.2169624E-04 (-0.6688164E-03)
number of electron 559.9999867 magnetization
augmentation part 41.6758916 magnetization
Broyden mixing:
rms(total) = 0.33577E-01 rms(broyden)= 0.33574E-01
rms(prec ) = 0.42450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4734
2.5033 2.2495 1.0328 1.0328 1.0109 1.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46129.22543605
-Hartree energ DENC = -77998.05065087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65806224
PAW double counting = 82870.88736320 -82474.45011436
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5333.11801561
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11915251 eV
energy without entropy = -847.13074836 energy(sigma->0) = -847.12301779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1509362E-02 (-0.6962965E-03)
number of electron 559.9999867 magnetization
augmentation part 41.6762133 magnetization
Broyden mixing:
rms(total) = 0.11813E-01 rms(broyden)= 0.11801E-01
rms(prec ) = 0.20923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5031
2.9542 2.5210 1.1476 1.1476 0.9015 0.9249 0.9249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46129.22543605
-Hartree energ DENC = -78014.75651540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79848921
PAW double counting = 82550.98249181 -82154.47955863
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5316.61977176
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12066187 eV
energy without entropy = -847.13225772 energy(sigma->0) = -847.12452716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3604825E-02 (-0.4449847E-03)
number of electron 559.9999867 magnetization
augmentation part 41.6814586 magnetization
Broyden mixing:
rms(total) = 0.13491E-01 rms(broyden)= 0.13485E-01
rms(prec ) = 0.17614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5050
3.1303 2.5416 1.1442 1.1442 1.1484 1.1484 0.8914 0.8914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46129.22543605
-Hartree energ DENC = -78027.24722205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86774788
PAW double counting = 82452.31272922 -82055.76058127
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5304.25114336
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12426670 eV
energy without entropy = -847.13586255 energy(sigma->0) = -847.12813198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4274199E-02 (-0.2922026E-03)
number of electron 559.9999867 magnetization
augmentation part 41.6810361 magnetization
Broyden mixing:
rms(total) = 0.93391E-02 rms(broyden)= 0.93306E-02
rms(prec ) = 0.12181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5942
3.4839 2.4609 2.1568 1.1382 1.1382 0.8990 1.0350 1.0179 1.0179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46129.22543605
-Hartree energ DENC = -78034.52033023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89255742
PAW double counting = 82502.97044979 -82106.41769241
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5297.00772836
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12854090 eV
energy without entropy = -847.14013675 energy(sigma->0) = -847.13240618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4824537E-02 (-0.1173281E-03)
number of electron 559.9999867 magnetization
augmentation part 41.6787290 magnetization
Broyden mixing:
rms(total) = 0.34593E-02 rms(broyden)= 0.34530E-02
rms(prec ) = 0.53548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7102
4.8140 2.7640 2.4904 1.0879 1.0879 1.0786 1.0786 0.9094 0.9094 0.8819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46129.22543605
-Hartree energ DENC = -78042.65253689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92683040
PAW double counting = 82596.95853218 -82200.41425793
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5288.90613609
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13336543 eV
energy without entropy = -847.14496128 energy(sigma->0) = -847.13723072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2348299E-02 (-0.4130383E-04)
number of electron 559.9999867 magnetization
augmentation part 41.6775736 magnetization
Broyden mixing:
rms(total) = 0.36724E-02 rms(broyden)= 0.36711E-02
rms(prec ) = 0.43488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7166
5.3325 2.8266 2.4693 1.0348 1.0348 1.2207 1.0203 1.0203 1.1089 0.9532
0.8607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46129.22543605
-Hartree energ DENC = -78046.85470468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93113100
PAW double counting = 82616.47424663 -82219.93394333
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.70664624
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13571373 eV
energy without entropy = -847.14730958 energy(sigma->0) = -847.13957902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1085679E-02 (-0.2038593E-04)
number of electron 559.9999867 magnetization
augmentation part 41.6777054 magnetization
Broyden mixing:
rms(total) = 0.25040E-02 rms(broyden)= 0.25023E-02
rms(prec ) = 0.29779E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7216
5.6493 2.8219 2.4575 1.2800 1.2800 1.3404 1.0005 1.0005 1.0543 1.0543
0.8601 0.8601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46129.22543605
-Hartree energ DENC = -78047.96146902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92580101
PAW double counting = 82600.35866400 -82203.81897507
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.59502322
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13679941 eV
energy without entropy = -847.14839526 energy(sigma->0) = -847.14066470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2454
total energy-change (2. order) :-0.7234077E-03 (-0.3010879E-05)
number of electron 559.9999867 magnetization
augmentation part 41.6779951 magnetization
Broyden mixing:
rms(total) = 0.13287E-02 rms(broyden)= 0.13284E-02
rms(prec ) = 0.17044E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8623
6.8297 3.2071 2.4993 2.4993 0.9706 0.9706 1.1787 1.1787 0.8699 1.0288
1.0288 0.9739 0.9739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46129.22543605
-Hartree energ DENC = -78048.64956801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92257818
PAW double counting = 82590.01026922 -82193.47103580
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.90396931
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13752282 eV
energy without entropy = -847.14911867 energy(sigma->0) = -847.14138810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.5469347E-03 (-0.3898851E-05)
number of electron 559.9999867 magnetization
augmentation part 41.6782988 magnetization
Broyden mixing:
rms(total) = 0.69363E-03 rms(broyden)= 0.69290E-03
rms(prec ) = 0.85129E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8600
7.0781 3.4288 2.6223 2.4845 0.9905 0.9905 1.2350 1.2350 1.0249 1.0249
0.8697 0.8697 1.0928 1.0928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46129.22543605
-Hartree energ DENC = -78049.35497850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92019500
PAW double counting = 82583.66652257 -82187.12804468
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.19596704
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13806975 eV
energy without entropy = -847.14966560 energy(sigma->0) = -847.14193504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2634
total energy-change (2. order) :-0.1065267E-03 (-0.3030907E-05)
number of electron 559.9999867 magnetization
augmentation part 41.6780157 magnetization
Broyden mixing:
rms(total) = 0.65075E-03 rms(broyden)= 0.64967E-03
rms(prec ) = 0.72734E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8219
7.3333 3.5683 2.8176 2.4793 1.2530 1.2530 0.9856 0.9856 1.1741 1.0840
0.9081 0.9081 0.9798 0.7992 0.7992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46129.22543605
-Hartree energ DENC = -78049.51760471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92300093
PAW double counting = 82584.90687001 -82188.36826499
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.03638041
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13817628 eV
energy without entropy = -847.14977213 energy(sigma->0) = -847.14204156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3501869E-04 (-0.3488356E-06)
number of electron 559.9999867 magnetization
augmentation part 41.6781729 magnetization
Broyden mixing:
rms(total) = 0.57662E-03 rms(broyden)= 0.57658E-03
rms(prec ) = 0.62403E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8228
7.3716 3.7517 2.8171 2.4514 1.6800 1.2291 1.2291 1.0533 1.0533 0.8620
0.8903 0.8903 0.9632 0.9632 0.9797 0.9797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46129.22543605
-Hartree energ DENC = -78049.57140576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92267784
PAW double counting = 82584.23851864 -82187.69879959
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5281.98340533
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13821130 eV
energy without entropy = -847.14980715 energy(sigma->0) = -847.14207658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1930071E-04 (-0.1955701E-06)
number of electron 559.9999867 magnetization
augmentation part 41.6782106 magnetization
Broyden mixing:
rms(total) = 0.26937E-03 rms(broyden)= 0.26927E-03
rms(prec ) = 0.30493E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9068
7.8072 4.7020 2.9473 2.4955 2.2486 0.9961 0.9961 1.2214 1.2214 0.9809
0.9809 1.0164 1.0164 1.0660 1.0003 0.8593 0.8593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46129.22543605
-Hartree energ DENC = -78049.61555333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92322786
PAW double counting = 82586.52023574 -82189.98000454
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5281.94033922
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13823060 eV
energy without entropy = -847.14982645 energy(sigma->0) = -847.14209588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8745919E-05 (-0.1609827E-06)
number of electron 559.9999867 magnetization
augmentation part 41.6782106 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46129.22543605
-Hartree energ DENC = -78049.68421134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92401093
PAW double counting = 82587.07340640 -82190.53292256
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5281.87272567
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13823935 eV
energy without entropy = -847.14983520 energy(sigma->0) = -847.14210463
--------------------------------------------------------------------------------------------------------
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)
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6 -90.2226 7 -90.4273 8 -90.1771 9 -90.2448 10 -90.2366
11 -89.9222 12 -90.4578 13 -90.2092 14 -90.3791 15 -90.4714
16 -90.2904 17 -91.2159 18 -89.9664 19 -90.4176 20 -90.1943
21 -90.4959 22 -90.2532 23 -90.1752 24 -90.6905 25 -89.9441
26 -90.6090 27 -90.1875 28 -91.2094 29 -90.8049 30 -90.6989
31 -90.5229 32 -75.4355 33 -76.3589 34 -76.1565 35 -76.0170
36 -76.4501 37 -76.1360 38 -76.1462 39 -75.9533 40 -76.0609
41 -76.2518 42 -76.0689 43 -75.7231 44 -76.2085 45 -76.3353
46 -76.2112 47 -76.7867 48 -75.4646 49 -75.9745 50 -76.1046
51 -76.2136 52 -76.4151 53 -76.1883 54 -76.1642 55 -76.2263
56 -76.0477 57 -76.3667 58 -76.0482 59 -76.3630 60 -76.1213
61 -76.0716 62 -76.5324 63 -75.4662 64 -76.5328 65 -76.1388
66 -76.9628 67 -76.5046 68 -76.4464 69 -76.1201 70 -76.6323
71 -76.0714 72 -76.3845 73 -76.0563 74 -76.5697 75 -76.2856
76 -76.8070 77 -76.3013 78 -76.4097 79 -75.4925 80 -76.1241
81 -76.0906 82 -76.5485 83 -76.4853 84 -76.2607 85 -76.1652
86 -76.9903 87 -76.0462 88 -76.5498 89 -76.0380 90 -76.5099
91 -76.1862 92 -76.3234 93 -76.1960 94 -76.3465 95 -76.6278
96 -76.5842 97 -76.3394 98 -76.4083 99 -76.0702 100 -76.4785
101 -74.5502 102 -38.9233 103 -40.6582 104 -38.9585 105 -40.6077
106 -38.9392 107 -40.7093 108 -38.9676 109 -40.6864 110 -40.4835
111 -40.3364 112 -40.6029 113 -40.2891 114 -40.1608 115 -40.7222
116 -38.4381 117 -38.5931
E-fermi : -1.0921 XC(G=0): -6.1448 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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305 5.8516 0.00000
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307 5.9970 0.00000
308 6.0133 0.00000
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310 6.1333 0.00000
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312 6.2178 0.00000
313 6.2407 0.00000
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315 6.3266 0.00000
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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
19.212 26.810 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.810 37.417 -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
13.354 -7.076 0.198 0.019 0.074 -0.081 -0.009 -0.033
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0.198 -0.116 5.977 0.058 -0.119 -1.968 -0.014 0.046
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 57787.32559 57708.97797-69367.26665 -91.64147 454.28116 -185.67817
Hartree 67714.32780 67400.63077-57065.15489 -5.90533 477.57684 -123.88997
E(xc) -2611.05296 -2609.59860 -2611.19701 0.58022 -0.12650 -0.40008
Local ************************118528.64981 102.76199 -951.15729 278.61888
n-local -799.98885 -794.83930 -780.88524 -10.87134 -4.30405 0.23167
augment 335.29457 332.05690 329.74175 0.92534 1.61825 1.91466
Kinetic 10530.86040 10478.70431 10442.26689 11.93442 24.41363 27.10456
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.7652560 -24.1640213 -40.2481489 7.7838343 2.3020308 -2.0984594
in kB -12.7952771 -17.4039342 -28.9883926 5.6062415 1.6580184 -1.5113978
external PRESSURE = -19.7292013 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
-----------------------------------------------------------------------------------------------
0.483E+01 0.113E+02 0.737E+02 -.433E+01 -.104E+02 -.737E+02 -.463E+00 -.777E+00 -.221E-01 -.343E-04 -.118E-03 -.238E-03
0.235E+01 0.784E+01 0.232E+03 -.251E+01 -.763E+01 -.231E+03 0.806E-01 -.258E+00 -.299E+00 -.743E-05 -.461E-04 0.188E-03
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0.245E+01 -.907E+01 0.508E+03 -.277E+01 0.117E+02 -.510E+03 0.324E+00 -.271E+01 0.147E+01 0.558E-04 -.397E-04 0.134E-03
0.182E+02 -.132E+00 -.768E+02 -.153E+02 0.153E+01 0.774E+02 -.293E+01 -.854E+00 -.122E+01 -.978E-04 -.617E-04 -.458E-03
0.815E+01 0.289E+00 0.375E+03 -.798E+01 -.103E+00 -.376E+03 -.185E+00 -.168E+00 0.294E+00 -.500E-04 -.495E-04 0.394E-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 0.204E-04 0.593E-04 -.214E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.114E-04 -.232E-04 -.267E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.270E-05 -.595E-04 -.293E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.158E-04 -.246E-05 0.168E-06
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.534E-05 0.666E-04 -.121E-03
-.351E+02 0.360E+02 -.267E+02 0.410E+02 -.386E+02 0.224E+02 -.590E+01 0.266E+01 0.432E+01 -.667E-05 -.482E-04 0.992E-05
0.447E+02 0.548E+02 -.979E+02 -.505E+02 -.594E+02 0.947E+02 0.581E+01 0.465E+01 0.323E+01 -.201E-04 -.112E-03 0.587E-04
0.452E+02 -.777E+02 -.146E+03 -.500E+02 0.845E+02 0.146E+03 0.480E+01 -.681E+01 0.427E+00 -.986E-04 -.140E-04 0.142E-03
-.247E+02 0.751E+02 -.164E+03 0.272E+02 -.829E+02 0.165E+03 -.243E+01 0.776E+01 -.569E+00 0.493E-04 -.455E-04 0.271E-03
0.330E+02 0.179E+01 -.202E+03 -.371E+02 -.477E+01 0.208E+03 0.412E+01 0.299E+01 -.654E+01 -.283E-05 0.424E-04 0.363E-03
-.895E+02 0.723E+01 -.164E+03 0.975E+02 -.785E+01 0.166E+03 -.806E+01 0.667E+00 -.196E+01 -.400E-04 0.710E-04 0.148E-03
-.544E+02 0.210E+02 -.130E+03 0.612E+02 -.245E+02 0.131E+03 -.710E+01 0.366E+01 -.966E+00 -.166E-03 0.817E-04 0.128E-03
0.315E+02 -.234E+02 -.594E+02 -.328E+02 0.234E+02 0.513E+02 0.122E+01 0.861E-01 0.812E+01 -.748E-04 0.732E-04 0.296E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.227E+02 0.993E+02 0.703E-12 0.782E-13 0.165E-11 0.137E+03 0.228E+02 -.993E+02 -.608E-03 0.777E-03 0.245E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.034365 0.102695 0.036757
3.64319 1.18663 7.19093 -0.077578 -0.052287 -0.089714
2.93271 0.85300 14.24557 -0.007490 0.016732 0.008758
0.98016 3.85214 3.50165 -0.002427 -0.024065 -0.037559
0.91191 3.70066 10.83196 -0.068613 0.542730 -0.617813
3.42637 3.59238 5.35134 -0.006005 0.016707 -0.090897
3.36314 3.35817 12.55818 0.009740 -0.003242 0.002338
1.25716 6.12920 8.94385 -0.107934 -0.198264 0.241900
3.70061 6.06168 7.17946 -0.046667 -0.001880 0.037983
3.26033 5.74223 14.50016 0.058458 -0.082069 -0.064330
1.10768 8.70983 3.42919 -0.002185 -0.007068 -0.048646
0.86185 8.51466 10.85531 0.461230 -0.352390 -0.030426
3.50580 8.47334 5.34819 -0.026251 -0.029997 -0.094171
3.38557 8.15556 12.63720 -0.054894 0.031308 -0.001432
6.08976 1.66641 9.05526 0.030480 -0.047333 -0.238892
8.47391 0.94253 7.21552 0.069825 -0.039389 -0.125919
7.94131 1.18718 14.44843 -0.033003 0.021802 0.022583
5.81565 3.57445 3.47499 0.049627 -0.007537 -0.022143
5.84833 4.11701 10.79491 -0.254411 0.867724 -0.179495
8.25403 3.36542 5.37144 0.012256 0.065860 -0.097692
8.18041 3.44789 12.55645 0.001741 -0.021750 -0.008020
6.16166 6.59339 9.01815 -0.054545 -0.090108 0.093811
8.53625 5.87040 7.14229 0.069886 0.022629 0.016059
7.99437 6.37523 15.20860 0.005613 -0.043907 -0.042508
5.88685 8.45173 3.45303 0.040954 0.001525 -0.010103
5.75108 8.99104 10.84739 0.412995 -0.654941 0.600144
8.35242 8.26439 5.29994 0.009441 0.010005 -0.121053
8.21363 8.34535 12.75404 -0.004911 -0.006187 -0.014447
9.41716 3.76393 15.25342 0.024291 -0.033033 -0.020917
5.29502 2.07748 15.16293 0.020855 0.002600 -0.043294
5.57187 4.97611 16.22072 -0.158366 0.075001 -0.133901
0.69799 0.14651 2.41642 -0.012670 -0.017032 0.023721
0.79461 0.27824 10.26788 -0.086438 -0.043836 0.044639
2.93808 2.34424 6.28344 0.006519 0.003526 0.040884
2.89854 1.80985 12.91793 -0.033156 0.020536 -0.024565
1.50512 2.61629 2.51596 0.002450 0.038873 0.014065
1.52236 2.69321 9.71735 -0.028531 -0.180987 -0.070810
4.07524 4.76882 6.27120 0.022181 -0.069665 -0.005273
3.50809 4.24435 13.92788 0.023813 0.014971 0.029283
4.53334 3.00847 4.30796 0.031320 -0.021778 0.014764
4.37021 3.65170 11.25589 -0.466248 -0.664082 1.133971
2.17067 4.24195 4.54961 -0.036514 0.019676 0.023061
1.94036 3.96992 12.02130 0.008281 0.013939 0.005725
2.60550 0.68284 8.34240 0.017995 -0.005892 -0.005414
1.46092 0.67970 14.92036 0.001776 0.003043 0.026837
0.13701 1.40821 7.86991 -0.030293 0.021999 -0.009889
8.72840 2.24941 15.43546 0.014153 -0.015394 0.001839
0.49536 5.06854 2.56549 -0.006126 -0.018573 0.026833
0.69133 5.13438 10.09884 -0.296673 0.169756 -0.488579
3.00486 7.23003 6.27931 -0.011891 0.049754 -0.005482
3.76492 6.71389 13.27736 -0.041893 -0.034948 -0.001041
1.61609 7.42942 2.49391 0.004133 0.005471 0.025997
1.40408 7.58213 9.65039 -0.060290 0.126918 -0.040343
4.11017 9.66701 6.28089 0.020511 -0.020854 0.030017
3.66371 9.20874 13.84323 -0.000076 -0.019903 -0.020322
4.64460 7.88531 4.34328 0.011796 0.003989 0.036640
4.28641 8.47814 11.32577 0.188970 -0.059016 -0.023388
2.27596 9.10900 4.49739 -0.011258 0.024885 0.038732
1.83261 8.35072 12.16291 0.023103 0.044177 0.031531
2.70045 5.62431 8.39224 0.071071 0.016540 -0.071206
0.28041 6.25708 7.65577 -0.020632 0.059118 -0.086071
8.98636 5.21902 15.92538 -0.057393 0.015263 0.024629
5.43753 9.62382 2.44379 0.011137 -0.012296 0.016783
5.60880 0.78033 10.33861 0.069115 -0.061823 0.260443
7.96584 1.89758 6.00423 -0.025259 0.020593 0.046527
7.65960 1.96661 13.03322 0.007395 0.031759 -0.014057
6.33914 2.30596 2.53196 -0.011528 0.025131 0.009791
6.42018 3.16217 9.60558 0.086264 -0.052276 0.208723
8.56655 4.33340 6.63840 -0.012835 -0.089134 -0.030087
9.02281 4.17104 13.72199 0.020342 0.002620 -0.006592
9.50238 3.20729 4.35038 0.048268 -0.033638 0.006836
9.22310 3.17975 11.40751 1.096182 -0.320342 -1.744638
6.98005 3.94776 4.55312 -0.041158 0.011413 0.018195
6.88454 4.24561 12.04972 -0.007339 -0.006652 -0.011306
7.39455 0.94838 8.42524 -0.094804 0.025639 0.089442
6.50852 0.93507 15.22290 0.006049 0.024747 -0.004442
4.95317 1.81032 7.91203 0.080974 0.016293 0.098465
3.82760 1.46979 15.48687 -0.020959 0.015200 -0.006199
5.40081 4.76328 2.47208 -0.006964 -0.003981 -0.005175
5.72889 5.64051 10.25825 -0.197738 0.060072 -0.331528
8.05086 6.77733 5.88571 -0.034380 0.039982 0.009077
8.24276 7.00242 13.69766 0.012320 0.001083 -0.006800
6.37924 7.16884 2.51406 0.011179 0.018686 0.017658
6.31915 8.09314 9.62248 -0.010567 0.133300 -0.036671
8.66875 9.20291 6.59193 0.011505 -0.018473 0.027343
8.65641 9.54171 13.90190 0.021756 -0.026709 -0.013939
9.59971 8.13111 4.27945 0.059758 -0.027729 0.024606
9.12757 8.07245 11.38136 -0.612447 0.516323 1.514747
7.08244 8.86113 4.48485 -0.049731 0.038118 0.004875
6.76156 8.82735 12.16218 0.000732 -0.002811 -0.001760
7.56425 6.05952 8.42406 -0.027776 -0.005522 0.003399
6.56899 5.58869 15.08420 0.061264 0.051073 -0.080950
5.06937 6.63853 7.82524 0.015534 0.022870 -0.038925
4.13292 5.70442 15.91025 0.133789 -0.027946 0.053414
5.58202 3.34105 16.13233 0.014421 -0.058336 -0.054651
5.24795 2.52414 13.57109 -0.000513 -0.039792 -0.022022
8.05237 7.54465 16.34993 -0.015436 -0.043958 0.015607
1.19686 3.56112 15.77152 0.006179 -0.015200 0.005655
1.77159 6.30305 14.85333 -0.012064 -0.034545 -0.010338
6.05031 5.34158 17.74176 -0.035438 0.083331 0.074318
3.73648 6.62519 18.66863 0.101280 -0.021349 0.181100
1.00570 1.09031 2.51267 0.003358 -0.016480 -0.014342
1.94674 2.90037 1.69924 0.007595 -0.015685 -0.006366
0.93543 5.96285 2.56643 0.010579 0.011597 -0.012716
2.04724 7.67811 1.65985 0.000434 -0.016872 0.000517
5.77267 0.81621 2.53088 0.002852 -0.015788 -0.028723
6.71537 2.57148 1.67677 0.000199 -0.012487 0.002262
5.77530 5.68547 2.53725 0.013357 0.018591 -0.012062
6.76885 7.42156 1.66092 0.003724 -0.019591 0.003147
6.00627 2.17904 13.04646 -0.026021 -0.001235 -0.010461
0.77358 0.11967 14.50801 0.010545 -0.004406 -0.005645
7.48455 8.32756 16.26881 -0.034723 -0.002561 -0.030495
1.46769 2.62165 15.82585 0.012117 0.005410 0.001514
1.30857 5.93388 15.62630 0.045287 0.012466 0.078344
6.99707 5.25149 17.94127 -0.016443 0.041498 0.050402
4.60367 6.17448 18.76304 -0.233383 0.173115 0.041589
3.61395 6.60387 17.70161 -0.112451 0.044358 0.028360
-----------------------------------------------------------------------------------
total drift: 0.065711 0.093654 0.030521
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1382393469 eV
energy without entropy= -847.1498351960 energy(sigma->0) = -847.14210463
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.986 0.503 2.120
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.604 0.925 0.472 2.001
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 2.081
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.113
13 0.619 0.975 0.508 2.102
14 0.622 0.981 0.513 2.116
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.953 0.478 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 1.031 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.944 0.468 2.031
25 0.629 0.982 0.500 2.112
26 0.615 0.964 0.500 2.080
27 0.617 0.981 0.518 2.116
28 0.602 0.902 0.442 1.946
29 0.624 0.960 0.477 2.061
30 0.628 0.976 0.493 2.097
31 0.625 0.973 0.494 2.092
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 4.227
35 1.237 2.978 0.006 4.221
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 3.001 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.217
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 4.221
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 2.990 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 1.232 2.991 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 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 2.993 0.007 4.242
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 2.997 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 1.237 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.969 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 2.976 0.005 4.210
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 2.951 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.962 0.006 4.206
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.241 2.984 0.007 4.231
93 1.231 3.007 0.005 4.242
94 1.238 2.971 0.006 4.214
95 1.233 2.991 0.005 4.230
96 1.244 2.986 0.010 4.239
97 1.243 2.957 0.011 4.211
98 1.245 2.959 0.011 4.215
99 1.243 2.962 0.011 4.216
100 1.240 2.968 0.010 4.218
101 1.250 2.934 0.015 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 0.152 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 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.151 0.006 0.000 0.157
116 0.153 0.006 0.000 0.159
117 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 108.13 239.34 16.13 363.60
total amount of memory used by VASP MPI-rank0 426152. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12086. 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): 1075.737
User time (sec): 889.281
System time (sec): 186.457
Elapsed time (sec): 1077.067
Maximum memory used (kb): 948252.
Average memory used (kb): N/A
Minor page faults: 315603
Major page faults: 0
Voluntary context switches: 23010