./iterations/neb0_image02_iter38_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 08:15:03
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 0.302 0.087 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- 43 1.64 39 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 0.620- 39 1.62 99 1.63 51 1.65 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 0.540- 51 1.62 55 1.63 57 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 0.814 0.121 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 0.839 0.353 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 0.656 0.650- 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 1.66
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.856 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.214 0.648- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.572 0.510 0.695- 92 1.63 100 1.63 95 1.63 94 1.66
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 0.299 0.186 0.552- 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 0.595- 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 0.151 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 0.230 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 0.384 0.688 0.567- 14 1.62 10 1.65
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 0.377 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- 26 1.62 14 1.63
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.861 0.519- 12 1.64 14 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 0.920 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 0.201 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 0.924 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 0.435 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.650- 17 1.65 30 1.67
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.662- 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 0.842 0.718 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 0.887 0.979 0.594- 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 1.66
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.672 0.578 0.647- 24 1.63 31 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.423 0.586 0.680- 31 1.66 10 1.66
95 0.569 0.343 0.690- 30 1.61 31 1.63
96 0.540 0.263 0.580- 110 0.98 30 1.65
97 0.828 0.777 0.698- 112 0.97 24 1.64
98 0.122 0.366 0.674- 113 0.98 29 1.62
99 0.181 0.644 0.632- 114 0.97 10 1.63
100 0.625 0.539 0.760- 115 0.97 31 1.63
101 0.381 0.681 0.795- 117 0.97 116 0.99
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 0.225 0.558- 96 0.98
111 0.081 0.013 0.619- 45 0.98
112 0.768 0.856 0.695- 97 0.97
113 0.150 0.270 0.676- 98 0.98
114 0.127 0.610 0.664- 99 0.97
115 0.723 0.534 0.766- 100 0.97
116 0.468 0.631 0.799- 101 0.99
117 0.365 0.684 0.754- 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
0.301950380 0.087417210 0.608441010
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345398710 0.345195730 0.536283250
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.335129140 0.588501680 0.619623640
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.346981750 0.837078970 0.539543030
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814239220 0.121468760 0.616712700
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839002130 0.352857780 0.535891010
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.819559190 0.655818410 0.649810200
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842225890 0.855964990 0.544384590
0.965490320 0.386230310 0.651101590
0.542688840 0.214220900 0.647932210
0.571582200 0.510380660 0.694848770
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299401870 0.185826400 0.551847790
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360521180 0.434929540 0.595185450
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.198999900 0.406995470 0.513288690
0.267386660 0.070075480 0.356091680
0.151097610 0.069674520 0.637351870
0.014060210 0.144516440 0.335923740
0.896302590 0.230161930 0.658557830
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.383907840 0.688301700 0.566740360
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376782420 0.944762930 0.591143790
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187869930 0.861307240 0.519404340
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.920398350 0.535648350 0.679677680
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785617530 0.200753690 0.556120560
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924254870 0.427944160 0.585812090
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706411250 0.435347250 0.514298650
0.758857240 0.097326340 0.359627710
0.667694870 0.097821600 0.650365340
0.508313220 0.185781620 0.337721450
0.393084680 0.149884180 0.661580430
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.842410230 0.718335810 0.584830310
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.887347450 0.978523120 0.593585120
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693655490 0.905888030 0.519081830
0.776272950 0.621851440 0.359577360
0.671742720 0.577825970 0.646650610
0.520238550 0.681272050 0.334016810
0.422854920 0.585848520 0.680364920
0.568815370 0.343076820 0.689809480
0.539908820 0.263228190 0.580442060
0.827583400 0.776634960 0.698187310
0.121703830 0.366267620 0.673679170
0.180675830 0.644037370 0.632314060
0.624749580 0.539059930 0.759905270
0.381051440 0.681016330 0.794769440
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
0.615778110 0.224871880 0.557870320
0.080953150 0.012506140 0.619432160
0.767647260 0.855873470 0.694625360
0.150150430 0.269968160 0.675810960
0.127190740 0.610487190 0.664374880
0.723050390 0.534147040 0.766269080
0.468384350 0.630747940 0.798911830
0.365490860 0.684077450 0.753680110
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
0.30195038 0.08741721 0.60844101
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34539871 0.34519573 0.53628325
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33512914 0.58850168 0.61962364
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34698175 0.83707897 0.53954303
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81423922 0.12146876 0.61671270
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83900213 0.35285778 0.53589101
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81955919 0.65581841 0.64981020
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84222589 0.85596499 0.54438459
0.96549032 0.38623031 0.65110159
0.54268884 0.21422090 0.64793221
0.57158220 0.51038066 0.69484877
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29940187 0.18582640 0.55184779
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36052118 0.43492954 0.59518545
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19899990 0.40699547 0.51328869
0.26738666 0.07007548 0.35609168
0.15109761 0.06967452 0.63735187
0.01406021 0.14451644 0.33592374
0.89630259 0.23016193 0.65855783
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38390784 0.68830170 0.56674036
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37678242 0.94476293 0.59114379
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18786993 0.86130724 0.51940434
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92039835 0.53564835 0.67967768
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78561753 0.20075369 0.55612056
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92425487 0.42794416 0.58581209
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70641125 0.43534725 0.51429865
0.75885724 0.09732634 0.35962771
0.66769487 0.09782160 0.65036534
0.50831322 0.18578162 0.33772145
0.39308468 0.14988418 0.66158043
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84241023 0.71833581 0.58483031
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88734745 0.97852312 0.59358512
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69365549 0.90588803 0.51908183
0.77627295 0.62185144 0.35957736
0.67174272 0.57782597 0.64665061
0.52023855 0.68127205 0.33401681
0.42285492 0.58584852 0.68036492
0.56881537 0.34307682 0.68980948
0.53990882 0.26322819 0.58044206
0.82758340 0.77663496 0.69818731
0.12170383 0.36626762 0.67367917
0.18067583 0.64403737 0.63231406
0.62474958 0.53905993 0.75990527
0.38105144 0.68101633 0.79476944
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
0.61577811 0.22487188 0.55787032
0.08095315 0.01250614 0.61943216
0.76764726 0.85587347 0.69462536
0.15015043 0.26996816 0.67581096
0.12719074 0.61048719 0.66437488
0.72305039 0.53414704 0.76626908
0.46838435 0.63074794 0.79891183
0.36549086 0.68407745 0.75368011
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.94230113 0.85182127 14.25436128
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36567556 3.36369766 12.56387237
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.26560558 5.73454869 14.51634436
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38110121 8.15676535 12.64024145
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93420752 1.18363047 14.44814779
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17550524 3.43835912 12.55468310
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.98604701 6.39050445 15.22354543
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20691858 8.34079677 12.75366797
9.40804663 3.76355173 15.25379970
5.28813372 2.08743700 15.17954848
5.56967986 4.97331247 16.27869463
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91746763 1.81075191 12.92851343
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.51303374 4.23809262 13.94381426
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93911871 3.96589410 12.02516318
2.60550118 0.68283790 8.34240193
1.47234346 0.67893082 14.93167566
0.13700719 1.40821444 7.86991389
8.73385925 2.24277150 15.42848210
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.74092084 6.70703202 13.27741180
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67148847 9.20607231 13.84912755
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83066472 8.39285336 12.16843867
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.96865605 5.21952893 15.92327119
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65530861 1.95620820 13.02861452
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00623521 4.17002484 13.72421818
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88349727 4.24216292 12.04882420
7.39454778 0.94837900 8.42524291
6.50623248 0.95320497 15.23655107
4.95316668 1.81031556 7.91203006
3.83034291 1.46051941 15.49929461
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.20871485 6.99969400 13.70121736
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64659750 9.53504241 13.90632224
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75920106 8.82726285 12.16088301
7.56425203 6.05951942 8.42406333
6.54567602 5.63052116 15.14952356
5.06937091 6.63853286 7.82523894
4.12043365 5.70869545 15.93937163
5.54271899 3.34305032 16.16063576
5.26104431 2.56497972 13.59841084
8.06423748 7.56777957 16.35690888
1.18592106 3.56902889 15.78274002
1.76056310 6.27570623 14.81365146
6.08775983 5.25277246 17.80281750
3.71308717 6.63604104 18.61960411
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
6.00033895 2.19122356 13.06960734
0.78883340 0.12186383 14.51185843
7.48020055 8.33990497 16.27346065
1.46311384 2.63065614 15.83268291
1.23938727 5.94878254 15.56476209
7.04563438 5.20489968 17.95190680
4.56408699 6.14620977 18.71665070
3.56145990 6.66586958 17.65697644
--------------------------------------------------------------------------------------------------------
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 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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 1346
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) : 0.4233097E+04 (-0.2386517E+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 = 45914.23505510
-Hartree energ DENC = -76018.95459449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93018709
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00232597
eigenvalues EBANDS = -1935.17540292
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.09748715 eV
energy without entropy = 4233.09516118 energy(sigma->0) = 4233.09671183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4663599E+04 (-0.4562592E+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 = 45914.23505510
-Hartree energ DENC = -76018.95459449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93018709
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01967030
eigenvalues EBANDS = -6598.79131330
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.50107889 eV
energy without entropy = -430.52074919 energy(sigma->0) = -430.50763566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128626E+03 (-0.5106602E+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 = 45914.23505510
-Hartree energ DENC = -76018.95459449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93018709
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01183255
eigenvalues EBANDS = -7111.64612200
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.36372535 eV
energy without entropy = -943.37555790 energy(sigma->0) = -943.36766953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1220068E+02 (-0.1215534E+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 = 45914.23505510
-Hartree energ DENC = -76018.95459449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93018709
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01179122
eigenvalues EBANDS = -7123.84675585
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.56440052 eV
energy without entropy = -955.57619175 energy(sigma->0) = -955.56833093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4006348E+00 (-0.4000912E+00)
number of electron 559.9999647 magnetization
augmentation part 51.8924813 magnetization
Broyden mixing:
rms(total) = 0.81260E+01 rms(broyden)= 0.81204E+01
rms(prec ) = 0.84376E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45914.23505510
-Hartree energ DENC = -76018.95459449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93018709
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01178337
eigenvalues EBANDS = -7124.24738280
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.96503533 eV
energy without entropy = -955.97681870 energy(sigma->0) = -955.96896312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080985E+03 (-0.4709124E+02)
number of electron 559.9999708 magnetization
augmentation part 42.2513061 magnetization
Broyden mixing:
rms(total) = 0.37641E+01 rms(broyden)= 0.37618E+01
rms(prec ) = 0.37968E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1348
1.1348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45914.23505510
-Hartree energ DENC = -77323.23411781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.89884305
PAW double counting = 45919.07652006 -45522.45376948
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5772.11780246
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.86650474 eV
energy without entropy = -847.87810055 energy(sigma->0) = -847.87037001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4645110E+00 (-0.1444103E+01)
number of electron 559.9999710 magnetization
augmentation part 41.5700798 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= 1.2790
1.2790 1.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45914.23505510
-Hartree energ DENC = -77530.97463796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.06225886
PAW double counting = 65595.01932178 -65198.07521930
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5575.39753906
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.40199374 eV
energy without entropy = -847.41358958 energy(sigma->0) = -847.40585902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3359924E+00 (-0.9650861E-01)
number of electron 559.9999708 magnetization
augmentation part 41.7844949 magnetization
Broyden mixing:
rms(total) = 0.59305E+00 rms(broyden)= 0.59304E+00
rms(prec ) = 0.61034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
1.0862 1.0862 2.4983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45914.23505510
-Hartree energ DENC = -77627.18553513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.02110582
PAW double counting = 75636.87572334 -75239.98854800
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5482.75256929
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06600132 eV
energy without entropy = -847.07759716 energy(sigma->0) = -847.06986660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4648463E-01 (-0.4119184E-01)
number of electron 559.9999709 magnetization
augmentation part 41.7093187 magnetization
Broyden mixing:
rms(total) = 0.85693E-01 rms(broyden)= 0.85648E-01
rms(prec ) = 0.96259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4989
2.5221 1.0368 1.0368 1.3998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45914.23505510
-Hartree energ DENC = -77750.55333484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.92494348
PAW double counting = 83471.05943305 -83074.75245790
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5364.66192242
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01951669 eV
energy without entropy = -847.03111253 energy(sigma->0) = -847.02338197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.6993944E-02 (-0.7316648E-02)
number of electron 559.9999709 magnetization
augmentation part 41.6663121 magnetization
Broyden mixing:
rms(total) = 0.59852E-01 rms(broyden)= 0.59823E-01
rms(prec ) = 0.68001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3795
2.5539 1.6451 1.0251 1.0251 0.6485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45914.23505510
-Hartree energ DENC = -77773.56876028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48548827
PAW double counting = 83051.13560710 -82654.79271852
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5342.24994914
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02651063 eV
energy without entropy = -847.03810648 energy(sigma->0) = -847.03037591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2697248E-04 (-0.6684646E-03)
number of electron 559.9999709 magnetization
augmentation part 41.6796919 magnetization
Broyden mixing:
rms(total) = 0.34153E-01 rms(broyden)= 0.34150E-01
rms(prec ) = 0.42926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4717
2.5050 2.2364 1.0324 1.0324 1.0119 1.0119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45914.23505510
-Hartree energ DENC = -77783.90937226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58585950
PAW double counting = 82841.98158608 -82445.55843486
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5332.08999801
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02653760 eV
energy without entropy = -847.03813345 energy(sigma->0) = -847.03040289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1455062E-02 (-0.7003322E-03)
number of electron 559.9999709 magnetization
augmentation part 41.6800378 magnetization
Broyden mixing:
rms(total) = 0.11832E-01 rms(broyden)= 0.11820E-01
rms(prec ) = 0.20944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5022
2.9503 2.5206 1.1469 1.1469 0.9086 0.9209 0.9209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45914.23505510
-Hartree energ DENC = -77800.69945852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72824601
PAW double counting = 82516.50288903 -82120.01300736
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5315.51048377
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02799267 eV
energy without entropy = -847.03958851 energy(sigma->0) = -847.03185795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3452874E-02 (-0.4524277E-03)
number of electron 559.9999709 magnetization
augmentation part 41.6851809 magnetization
Broyden mixing:
rms(total) = 0.13521E-01 rms(broyden)= 0.13515E-01
rms(prec ) = 0.17626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5050
3.1334 2.5420 1.1371 1.1371 1.1506 1.1506 0.8947 0.8947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45914.23505510
-Hartree energ DENC = -77813.29064818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79911253
PAW double counting = 82414.23019629 -82017.69052809
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5303.04340002
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03144554 eV
energy without entropy = -847.04304139 energy(sigma->0) = -847.03531082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4133142E-02 (-0.2977477E-03)
number of electron 559.9999709 magnetization
augmentation part 41.6849588 magnetization
Broyden mixing:
rms(total) = 0.94703E-02 rms(broyden)= 0.94617E-02
rms(prec ) = 0.12286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5897
3.4432 2.4651 2.1173 1.1531 1.1531 0.9017 1.0370 1.0183 1.0183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45914.23505510
-Hartree energ DENC = -77820.53191982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82345645
PAW double counting = 82462.56687205 -82066.02622873
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5295.83158057
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03557868 eV
energy without entropy = -847.04717453 energy(sigma->0) = -847.03944397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4766854E-02 (-0.1213274E-03)
number of electron 559.9999709 magnetization
augmentation part 41.6822759 magnetization
Broyden mixing:
rms(total) = 0.36304E-02 rms(broyden)= 0.36241E-02
rms(prec ) = 0.54999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7081
4.7893 2.7561 2.4910 1.0940 1.0940 1.0740 1.0740 0.9164 0.9164 0.8757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45914.23505510
-Hartree energ DENC = -77828.65443646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86017029
PAW double counting = 82558.22210990 -82161.69103137
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5287.74097984
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04034554 eV
energy without entropy = -847.05194138 energy(sigma->0) = -847.04421082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2333808E-02 (-0.4045458E-04)
number of electron 559.9999709 magnetization
augmentation part 41.6813275 magnetization
Broyden mixing:
rms(total) = 0.38028E-02 rms(broyden)= 0.38016E-02
rms(prec ) = 0.44703E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7183
5.3157 2.8321 2.4700 1.0434 1.0434 1.2331 1.0229 1.0229 1.1136 0.9379
0.8667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45914.23505510
-Hartree energ DENC = -77832.93042140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86370897
PAW double counting = 82577.63191478 -82181.10406773
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.46763590
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04267934 eV
energy without entropy = -847.05427519 energy(sigma->0) = -847.04654463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1055175E-02 (-0.2439580E-04)
number of electron 559.9999709 magnetization
augmentation part 41.6815475 magnetization
Broyden mixing:
rms(total) = 0.26648E-02 rms(broyden)= 0.26627E-02
rms(prec ) = 0.31287E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7091
5.6155 2.8270 2.4618 1.2450 1.2450 1.0045 1.0045 1.3002 1.0544 1.0544
0.8484 0.8484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45914.23505510
-Hartree energ DENC = -77834.03116238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85779922
PAW double counting = 82562.04152340 -82165.51432240
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.36139430
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04373452 eV
energy without entropy = -847.05533037 energy(sigma->0) = -847.04759980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2535
total energy-change (2. order) :-0.6873095E-03 (-0.3316647E-05)
number of electron 559.9999709 magnetization
augmentation part 41.6818111 magnetization
Broyden mixing:
rms(total) = 0.13908E-02 rms(broyden)= 0.13906E-02
rms(prec ) = 0.17727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8550
6.7685 3.1911 2.4989 2.4989 0.9644 0.9644 1.1733 1.1733 0.8698 1.0366
1.0366 0.9693 0.9693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45914.23505510
-Hartree energ DENC = -77834.71184411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85526062
PAW double counting = 82552.09759766 -82155.57107045
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5281.67818749
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04442183 eV
energy without entropy = -847.05601768 energy(sigma->0) = -847.04828711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.5829670E-03 (-0.4072298E-05)
number of electron 559.9999709 magnetization
augmentation part 41.6820762 magnetization
Broyden mixing:
rms(total) = 0.71919E-03 rms(broyden)= 0.71845E-03
rms(prec ) = 0.87560E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8513
7.0766 3.3907 2.5927 2.4918 0.9832 0.9832 1.2130 1.2130 1.0254 1.0254
0.8687 0.8687 1.0928 1.0928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45914.23505510
-Hartree energ DENC = -77835.45375099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85272064
PAW double counting = 82544.50752536 -82147.98186842
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5280.93345333
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04500480 eV
energy without entropy = -847.05660064 energy(sigma->0) = -847.04887008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.1032306E-03 (-0.3120783E-05)
number of electron 559.9999709 magnetization
augmentation part 41.6818677 magnetization
Broyden mixing:
rms(total) = 0.65670E-03 rms(broyden)= 0.65556E-03
rms(prec ) = 0.73846E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8084
7.3062 3.5250 2.8005 2.4820 1.2328 1.2328 0.9796 0.9796 1.1530 1.1074
0.9331 0.9331 0.9310 0.8575 0.6725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45914.23505510
-Hartree energ DENC = -77835.61083386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85504896
PAW double counting = 82546.11226717 -82149.58630582
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5280.77910642
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04510803 eV
energy without entropy = -847.05670387 energy(sigma->0) = -847.04897331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3923215E-04 (-0.3171301E-06)
number of electron 559.9999709 magnetization
augmentation part 41.6819968 magnetization
Broyden mixing:
rms(total) = 0.57184E-03 rms(broyden)= 0.57181E-03
rms(prec ) = 0.62242E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8159
7.3867 3.7254 2.7998 2.4495 1.6517 0.9648 0.9648 1.1988 1.1988 0.9913
0.9913 1.0505 1.0505 0.8662 0.8820 0.8820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45914.23505510
-Hartree energ DENC = -77835.66349142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85495026
PAW double counting = 82545.31382370 -82148.78680824
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5280.72744350
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04514726 eV
energy without entropy = -847.05674311 energy(sigma->0) = -847.04901254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2245478E-04 (-0.2148030E-06)
number of electron 559.9999709 magnetization
augmentation part 41.6820372 magnetization
Broyden mixing:
rms(total) = 0.25542E-03 rms(broyden)= 0.25530E-03
rms(prec ) = 0.29340E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8978
7.7950 4.6667 2.9351 2.4971 2.2382 0.9833 0.9833 1.1911 1.1911 0.9815
0.9815 1.0200 1.0200 1.0505 1.0222 0.8528 0.8528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45914.23505510
-Hartree energ DENC = -77835.71150014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85546129
PAW double counting = 82547.75095482 -82151.22335246
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5280.68055517
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04516971 eV
energy without entropy = -847.05676556 energy(sigma->0) = -847.04903500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9927615E-05 (-0.1612331E-06)
number of electron 559.9999709 magnetization
augmentation part 41.6820372 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45914.23505510
-Hartree energ DENC = -77835.77977788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85640921
PAW double counting = 82548.42146233 -82151.89358596
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5280.61350928
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04517964 eV
energy without entropy = -847.05677549 energy(sigma->0) = -847.04904492
--------------------------------------------------------------------------------------------------------
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 -90.3175 2 -90.3041 3 -90.2296 4 -89.9504 5 -90.0824
6 -90.2214 7 -90.4329 8 -90.1896 9 -90.2460 10 -90.2209
11 -89.9217 12 -90.4544 13 -90.2083 14 -90.3846 15 -90.4642
16 -90.2860 17 -91.2132 18 -89.9653 19 -90.4083 20 -90.1931
21 -90.4942 22 -90.2510 23 -90.1769 24 -90.7107 25 -89.9432
26 -90.5929 27 -90.1866 28 -91.2231 29 -90.8250 30 -90.6620
31 -90.5790 32 -75.4351 33 -76.3290 34 -76.1539 35 -76.0088
36 -76.4498 37 -76.1327 38 -76.1459 39 -75.9227 40 -76.0597
41 -76.2518 42 -76.0683 43 -75.7339 44 -76.2017 45 -76.3319
46 -76.2035 47 -76.7828 48 -75.4642 49 -75.9881 50 -76.1050
51 -76.1721 52 -76.4152 53 -76.2161 54 -76.1616 55 -76.2001
56 -76.0468 57 -76.3405 58 -76.0474 59 -76.3592 60 -76.1265
61 -76.0781 62 -76.5860 63 -75.4653 64 -76.5211 65 -76.1361
66 -76.9638 67 -76.5034 68 -76.4400 69 -76.1201 70 -76.6280
71 -76.0704 72 -76.3875 73 -76.0552 74 -76.5656 75 -76.2802
76 -76.8100 77 -76.2959 78 -76.4034 79 -75.4915 80 -76.1223
81 -76.0907 82 -76.5800 83 -76.4844 84 -76.2541 85 -76.1630
86 -76.9741 87 -76.0455 88 -76.5630 89 -76.0369 90 -76.5150
91 -76.1863 92 -76.3255 93 -76.1952 94 -76.3132 95 -76.6073
96 -76.5696 97 -76.3573 98 -76.3949 99 -76.0313 100 -76.5172
101 -74.5862 102 -38.9229 103 -40.6581 104 -38.9583 105 -40.6081
106 -38.9383 107 -40.7080 108 -38.9667 109 -40.6853 110 -40.5029
111 -40.3491 112 -40.6101 113 -40.2700 114 -40.1719 115 -40.7831
116 -38.4532 117 -38.6272
E-fermi : -1.1276 XC(G=0): -6.1463 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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277 -2.5001 2.00000
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280 -1.2960 2.00003
281 2.5231 -0.00000
282 3.1354 -0.00000
283 3.6183 -0.00000
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286 4.4696 0.00000
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288 4.5535 0.00000
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299 5.4574 0.00000
300 5.4856 0.00000
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303 5.7132 0.00000
304 5.7265 0.00000
305 5.8520 0.00000
306 5.9031 0.00000
307 5.9659 0.00000
308 6.0072 0.00000
309 6.0775 0.00000
310 6.1095 0.00000
311 6.1944 0.00000
312 6.2196 0.00000
313 6.2376 0.00000
314 6.2482 0.00000
315 6.3297 0.00000
316 6.3497 0.00000
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318 6.4140 0.00000
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336 6.9224 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
19.211 26.808 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.808 37.414 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.200 0.017 0.075 -0.082 -0.008 -0.033
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0.200 -0.118 5.978 0.058 -0.119 -1.968 -0.015 0.046
0.017 -0.011 0.058 6.440 0.023 -0.015 -2.147 -0.009
0.075 -0.041 -0.119 0.023 5.975 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.015 -2.147 -0.010 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57537.83737 57490.59613-69114.38708 -90.00564 434.92217 -169.17609
Hartree 67475.71790 67185.33478-56825.15465 -5.53405 467.43872 -111.28256
E(xc) -2610.96667 -2609.52155 -2611.12508 0.56165 -0.13783 -0.42338
Local ************************118035.54298 100.49278 -922.06895 248.52564
n-local -800.68598 -795.16707 -780.79817 -10.67562 -4.72074 0.67535
augment 335.36520 332.15886 329.78175 0.93772 1.71160 1.94773
Kinetic 10530.24657 10478.92166 10441.51959 12.54418 26.06270 27.48381
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.2287534 -24.1762664 -41.0234636 8.3210248 3.2076786 -2.2494879
in kB -13.1291072 -17.4127536 -29.5468066 5.9931485 2.3103037 -1.6201748
external PRESSURE = -20.0295558 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
-----------------------------------------------------------------------------------------------
0.472E+01 0.111E+02 0.734E+02 -.425E+01 -.102E+02 -.733E+02 -.448E+00 -.747E+00 -.360E-01 -.320E-04 -.107E-03 -.270E-03
0.236E+01 0.781E+01 0.231E+03 -.252E+01 -.761E+01 -.231E+03 0.827E-01 -.257E+00 -.305E+00 -.111E-04 -.396E-04 0.182E-03
0.456E+02 0.564E+02 -.457E+03 -.455E+02 -.575E+02 0.456E+03 -.152E+00 0.107E+01 0.124E+00 0.533E-04 -.263E-03 0.400E-03
0.243E+01 -.908E+01 0.508E+03 -.276E+01 0.118E+02 -.509E+03 0.324E+00 -.270E+01 0.146E+01 0.311E-04 -.308E-04 0.159E-03
0.176E+02 -.602E+00 -.775E+02 -.148E+02 0.193E+01 0.780E+02 -.285E+01 -.799E+00 -.113E+01 -.869E-04 -.322E-04 -.473E-03
0.816E+01 0.271E+00 0.375E+03 -.798E+01 -.899E-01 -.375E+03 -.184E+00 -.166E+00 0.293E+00 -.471E-04 -.520E-04 0.415E-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 0.205E-04 0.663E-04 -.215E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.792E-05 -.414E-04 -.230E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.783E-05 -.587E-04 -.310E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.178E-04 -.154E-04 0.782E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.980E-05 0.719E-04 -.120E-03
-.342E+02 0.378E+02 -.268E+02 0.400E+02 -.407E+02 0.224E+02 -.581E+01 0.289E+01 0.439E+01 0.354E-05 -.476E-04 0.327E-06
0.455E+02 0.547E+02 -.967E+02 -.514E+02 -.594E+02 0.934E+02 0.582E+01 0.466E+01 0.331E+01 -.197E-04 -.117E-03 0.487E-04
0.464E+02 -.765E+02 -.146E+03 -.513E+02 0.832E+02 0.146E+03 0.491E+01 -.669E+01 0.446E+00 -.106E-03 -.198E-04 0.145E-03
-.250E+02 0.750E+02 -.163E+03 0.275E+02 -.827E+02 0.164E+03 -.248E+01 0.774E+01 -.534E+00 0.520E-04 -.347E-04 0.270E-03
0.363E+02 -.187E+01 -.198E+03 -.409E+02 -.870E+00 0.204E+03 0.465E+01 0.266E+01 -.642E+01 -.105E-04 0.453E-04 0.357E-03
-.910E+02 0.409E+01 -.160E+03 0.992E+02 -.436E+01 0.162E+03 -.820E+01 0.342E+00 -.154E+01 -.660E-04 0.720E-04 0.153E-03
-.518E+02 0.234E+02 -.131E+03 0.581E+02 -.269E+02 0.132E+03 -.680E+01 0.388E+01 -.104E+01 -.169E-03 0.870E-04 0.141E-03
0.332E+02 -.288E+02 -.604E+02 -.346E+02 0.290E+02 0.524E+02 0.149E+01 -.363E+00 0.809E+01 -.649E-04 0.708E-04 0.320E-03
-----------------------------------------------------------------------------------------------
-.136E+03 -.252E+02 0.103E+03 -.107E-12 0.593E-12 0.838E-11 0.136E+03 0.252E+02 -.103E+03 -.752E-03 0.113E-02 0.236E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.022086 0.079765 0.056701
3.64319 1.18663 7.19093 -0.077987 -0.052591 -0.083466
2.94230 0.85182 14.25436 -0.012554 -0.040034 -0.053948
0.98016 3.85214 3.50165 -0.002805 -0.024493 -0.036650
0.91191 3.70066 10.83196 -0.042357 0.523040 -0.575938
3.42637 3.59238 5.35134 -0.006286 0.013847 -0.090101
3.36568 3.36370 12.56387 0.011421 -0.010041 0.068507
1.25716 6.12920 8.94385 -0.105205 -0.220921 0.222584
3.70061 6.06168 7.17946 -0.040431 -0.000839 0.033500
3.26561 5.73455 14.51634 -0.048875 -0.061617 -0.123958
1.10768 8.70983 3.42919 -0.002383 -0.006493 -0.047653
0.86185 8.51466 10.85531 0.455206 -0.216910 -0.008273
3.50580 8.47334 5.34819 -0.024924 -0.026884 -0.093559
3.38110 8.15677 12.64024 0.012590 0.053090 -0.006646
6.08976 1.66641 9.05526 0.027150 -0.050940 -0.231983
8.47391 0.94253 7.21552 0.073163 -0.036744 -0.119830
7.93421 1.18363 14.44815 0.013707 0.013955 0.031454
5.81565 3.57445 3.47499 0.049642 -0.007928 -0.021771
5.84833 4.11701 10.79491 -0.268628 0.857625 -0.207018
8.25403 3.36542 5.37144 0.011464 0.062769 -0.097365
8.17551 3.43836 12.55468 0.031617 0.018829 -0.009505
6.16166 6.59339 9.01815 -0.056627 -0.082824 0.097931
8.53625 5.87040 7.14229 0.061440 0.020651 0.012939
7.98605 6.39050 15.22355 -0.127137 -0.071293 -0.024404
5.88685 8.45173 3.45303 0.041086 0.001659 -0.009725
5.75108 8.99104 10.84739 0.351433 -0.651769 0.570572
8.35242 8.26439 5.29994 0.008985 0.012661 -0.120260
8.20692 8.34080 12.75367 0.021958 0.049649 -0.004248
9.40805 3.76355 15.25380 0.068008 -0.056305 -0.044197
5.28813 2.08744 15.17955 0.031125 0.023869 -0.038309
5.56968 4.97331 16.27869 -0.492258 0.176881 -0.464592
0.69799 0.14651 2.41642 -0.012650 -0.017134 0.023463
0.79461 0.27824 10.26788 -0.112871 -0.016290 -0.021139
2.93808 2.34424 6.28344 0.006300 0.005663 0.038949
2.91747 1.81075 12.92851 -0.030832 0.046376 -0.053610
1.50512 2.61629 2.51596 0.002469 0.038848 0.013835
1.52236 2.69321 9.71735 -0.028768 -0.163314 -0.064993
4.07524 4.76882 6.27120 0.021217 -0.068196 -0.003893
3.51303 4.23809 13.94381 -0.009829 0.024357 -0.063483
4.53334 3.00847 4.30796 0.031300 -0.021363 0.014547
4.37021 3.65170 11.25589 -0.502187 -0.662827 1.202202
2.17067 4.24195 4.54961 -0.036856 0.020264 0.022893
1.93912 3.96589 12.02516 0.028607 0.010706 0.016271
2.60550 0.68284 8.34240 0.021540 -0.004819 -0.010875
1.47234 0.67893 14.93168 -0.038696 0.006414 0.015139
0.13701 1.40821 7.86991 -0.033801 0.025683 -0.018256
8.73386 2.24277 15.42848 -0.011928 0.000577 0.025291
0.49536 5.06854 2.56549 -0.006053 -0.018282 0.026568
0.69133 5.13438 10.09884 -0.286410 0.168007 -0.472303
3.00486 7.23003 6.27931 -0.013166 0.048087 -0.003720
3.74092 6.70703 13.27741 0.082290 0.026131 -0.007676
1.61609 7.42942 2.49391 0.004218 0.005196 0.025562
1.40408 7.58213 9.65039 -0.044442 0.129419 0.025238
4.11017 9.66701 6.28089 0.020273 -0.023002 0.027927
3.67149 9.20607 13.84913 0.002640 -0.034960 -0.035570
4.64460 7.88531 4.34328 0.011373 0.003484 0.036648
4.28641 8.47814 11.32577 0.101503 -0.118137 0.082887
2.27596 9.10900 4.49739 -0.011782 0.024347 0.038315
1.83066 8.39285 12.16844 0.067472 -0.107384 0.014202
2.70045 5.62431 8.39224 0.064344 0.019122 -0.065386
0.28041 6.25708 7.65577 -0.013470 0.062598 -0.076792
8.96866 5.21953 15.92327 0.054667 0.035975 0.057564
5.43753 9.62382 2.44379 0.010855 -0.012423 0.016738
5.60880 0.78033 10.33861 0.071162 -0.057833 0.253687
7.96584 1.89758 6.00423 -0.025883 0.022158 0.044492
7.65531 1.95621 13.02861 0.006401 0.044943 -0.027371
6.33914 2.30596 2.53196 -0.011695 0.025166 0.009942
6.42018 3.16217 9.60558 0.083559 -0.052654 0.201849
8.56655 4.33340 6.63840 -0.011515 -0.086438 -0.028549
9.00624 4.17002 13.72422 0.031037 -0.017642 -0.008172
9.50238 3.20729 4.35038 0.048633 -0.033071 0.006478
9.22310 3.17975 11.40751 1.082422 -0.325099 -1.710714
6.98005 3.94776 4.55312 -0.041148 0.011904 0.018351
6.88350 4.24216 12.04882 0.001742 0.001273 -0.003817
7.39455 0.94838 8.42524 -0.093690 0.025431 0.087089
6.50623 0.95320 15.23655 0.030740 -0.074125 -0.034150
4.95317 1.81032 7.91203 0.079699 0.016923 0.095368
3.83034 1.46052 15.49929 -0.012283 0.020497 0.007701
5.40081 4.76328 2.47208 -0.007266 -0.003758 -0.004885
5.72889 5.64051 10.25825 -0.194896 0.059849 -0.329243
8.05086 6.77733 5.88571 -0.033358 0.038789 0.010327
8.20871 6.99969 13.70122 0.092590 -0.016537 0.006327
6.37924 7.16884 2.51406 0.010993 0.018712 0.017754
6.31915 8.09314 9.62248 -0.005375 0.126752 -0.044644
8.66875 9.20291 6.59193 0.011406 -0.021159 0.025653
8.64660 9.53504 13.90632 0.019801 -0.032084 -0.019005
9.59971 8.13111 4.27945 0.059971 -0.028163 0.024396
9.12757 8.07245 11.38136 -0.663728 0.455985 1.596939
7.08244 8.86113 4.48485 -0.049859 0.037711 0.004692
6.75920 8.82726 12.16088 -0.002552 0.003564 -0.005156
7.56425 6.05952 8.42406 -0.024255 -0.006406 0.002258
6.54568 5.63052 15.14952 0.058986 -0.060817 -0.136297
5.06937 6.63853 7.82524 0.013122 0.021203 -0.040051
4.12043 5.70870 15.93937 0.373372 -0.158299 0.103044
5.54272 3.34305 16.16064 0.127127 -0.004657 -0.033775
5.26104 2.56498 13.59841 -0.009275 -0.094137 -0.070270
8.06424 7.56778 16.35691 0.009463 -0.027252 -0.008522
1.18592 3.56903 15.78274 -0.016876 -0.039146 -0.011310
1.76056 6.27571 14.81365 -0.068745 0.137072 0.014849
6.08776 5.25277 17.80282 -0.264086 0.283324 0.117796
3.71309 6.63604 18.61960 0.190343 -0.050182 0.379689
1.00570 1.09031 2.51267 0.003213 -0.016487 -0.014108
1.94674 2.90037 1.69924 0.007478 -0.015747 -0.006020
0.93543 5.96285 2.56643 0.010360 0.011457 -0.012489
2.04724 7.67811 1.65985 0.000277 -0.016737 0.001071
5.77267 0.81621 2.53088 0.002829 -0.015634 -0.028587
6.71537 2.57148 1.67677 0.000116 -0.012447 0.002173
5.77530 5.68547 2.53725 0.013361 0.018559 -0.012017
6.76885 7.42156 1.66092 0.003683 -0.019681 0.003104
6.00034 2.19122 13.06961 0.015139 -0.029194 -0.056294
0.78883 0.12186 14.51186 -0.036284 -0.020706 -0.012061
7.48020 8.33990 16.27346 0.005337 -0.021951 -0.009074
1.46311 2.63066 15.83268 -0.000987 0.022617 -0.001956
1.23939 5.94878 15.56476 0.104894 -0.078929 0.186792
7.04563 5.20490 17.95191 0.040290 0.073404 0.079934
4.56409 6.14621 18.71665 -0.445473 0.324048 -0.130230
3.56146 6.66587 17.65698 0.088729 -0.087152 0.089681
-----------------------------------------------------------------------------------
total drift: 0.077388 0.093819 0.018422
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.0451796405 eV
energy without entropy= -847.0567754894 energy(sigma->0) = -847.04904492
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.988 0.505 2.125
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.604 0.922 0.470 1.996
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.965 0.490 2.076
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.514 2.113
13 0.619 0.975 0.508 2.102
14 0.620 0.976 0.508 2.104
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.478 2.052
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.224
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.945 0.470 2.034
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.501 2.083
27 0.617 0.981 0.518 2.116
28 0.602 0.902 0.441 1.944
29 0.624 0.959 0.476 2.059
30 0.629 0.981 0.498 2.108
31 0.623 0.966 0.488 2.077
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 1.236 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 1.236 3.000 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.005 0.006 4.249
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 2.961 0.006 4.203
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 2.986 0.005 4.226
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.989 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.233 2.996 0.005 4.234
58 1.234 2.992 0.005 4.231
59 1.233 2.990 0.005 4.227
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.198
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 2.992 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 2.996 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 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.956 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.971 0.008 4.223
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 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.961 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.986 0.006 4.233
93 1.231 3.007 0.005 4.242
94 1.237 2.963 0.006 4.206
95 1.233 2.996 0.005 4.234
96 1.245 2.986 0.010 4.241
97 1.243 2.956 0.011 4.210
98 1.245 2.958 0.011 4.214
99 1.241 2.969 0.010 4.220
100 1.239 2.970 0.010 4.219
101 1.248 2.934 0.015 4.196
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.151 0.006 0.000 0.157
116 0.152 0.005 0.000 0.158
117 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 108.12 239.33 16.12 363.58
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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): 1065.432
User time (sec): 877.690
System time (sec): 187.742
Elapsed time (sec): 1066.636
Maximum memory used (kb): 944780.
Average memory used (kb): N/A
Minor page faults: 309947
Major page faults: 0
Voluntary context switches: 22742