./iterations/neb0_image02_iter50_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 12:52:26
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 0.346 0.345 0.536- 43 1.64 39 1.64 35 1.65 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- 57 1.62 55 1.62 51 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 0.122 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 0.839 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 0.655 0.650- 92 1.63 97 1.64 82 1.66 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 1.71
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.214 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.570 0.511 0.694- 94 1.63 92 1.64 95 1.64 100 1.65
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 1.65
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 0.386 0.689 0.567- 14 1.63 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 0.377 0.945 0.591- 3 1.62 14 1.62
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 26 1.62 14 1.62
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.860 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 0.201 0.556- 21 1.64 17 1.64
67 0.651 0.237 0.108- 107 0.97 18 1.67
68 0.659 0.325 0.410- 15 1.63 19 1.63
69 0.879 0.445 0.283- 23 1.62 20 1.62
70 0.925 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 0.097 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 0.661- 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 0.844 0.718 0.585- 28 1.64 24 1.66
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 0.594- 17 1.66 28 1.71
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 0.673 0.576 0.646- 24 1.63 31 1.64
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.424 0.585 0.680- 31 1.63 10 1.66
95 0.570 0.343 0.690- 30 1.62 31 1.64
96 0.540 0.262 0.580- 110 0.98 30 1.65
97 0.828 0.776 0.698- 112 0.97 24 1.64
98 0.122 0.366 0.674- 113 0.98 29 1.62
99 0.181 0.646 0.633- 114 0.97 10 1.63
100 0.623 0.542 0.759- 115 0.98 31 1.65
101 0.383 0.680 0.796- 116 0.97 117 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 0.224 0.558- 96 0.98
111 0.080 0.012 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 0.129 0.610 0.665- 99 0.97
115 0.722 0.535 0.766- 100 0.98
116 0.469 0.632 0.799- 101 0.97
117 0.368 0.682 0.754- 101 0.99
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.128209070 0.127878220 0.385805960
0.373878220 0.121776770 0.306941700
0.301623840 0.087207270 0.608291350
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345577970 0.344913350 0.536234990
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.334746970 0.588623370 0.619403120
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347443000 0.837040440 0.539488510
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814434790 0.121721140 0.616754170
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839167830 0.353251860 0.535878310
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.819537120 0.655337250 0.649740910
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842460070 0.856288300 0.544443040
0.965739030 0.386264260 0.651027200
0.543022900 0.213730620 0.647719680
0.569920680 0.510676070 0.693804800
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.298994100 0.185919530 0.551687730
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360745570 0.435190550 0.595107370
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199196920 0.407149560 0.513344550
0.267386660 0.070075480 0.356091680
0.150586150 0.069827790 0.637197130
0.014060210 0.144516440 0.335923740
0.896023140 0.230372290 0.658690470
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.385870110 0.688578230 0.567038990
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376717940 0.944644530 0.591056760
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.188341570 0.859567900 0.519320430
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.921528640 0.535829060 0.679754000
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785764830 0.201161640 0.556107980
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924689510 0.427923510 0.585755540
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706437820 0.435435850 0.514279440
0.758857240 0.097326340 0.359627710
0.667877260 0.096987830 0.650155590
0.508313220 0.185781620 0.337721450
0.392843780 0.149840410 0.661424140
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.843866960 0.718490340 0.584741580
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.887616430 0.978672930 0.593534010
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693657170 0.905993200 0.519067090
0.776272950 0.621851440 0.359577360
0.672617070 0.576226840 0.645660570
0.520238550 0.681272050 0.334016810
0.423799990 0.585250910 0.679956330
0.570426000 0.342701260 0.689547330
0.539637110 0.262039260 0.580022920
0.827524640 0.776125860 0.698079590
0.121953960 0.365935290 0.673527870
0.181041780 0.645795790 0.633052910
0.623094970 0.542412360 0.759304350
0.383046480 0.680196250 0.795628250
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
0.616186540 0.224474630 0.557525830
0.080355260 0.012437380 0.619369790
0.767931250 0.855608650 0.694631030
0.150272140 0.269657490 0.675723350
0.129109690 0.609658070 0.665260020
0.721663840 0.535443460 0.765926800
0.469106770 0.631602370 0.799208460
0.368054660 0.681666640 0.753868950
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
0.30162384 0.08720727 0.60829135
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34557797 0.34491335 0.53623499
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33474697 0.58862337 0.61940312
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34744300 0.83704044 0.53948851
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81443479 0.12172114 0.61675417
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83916783 0.35325186 0.53587831
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81953712 0.65533725 0.64974091
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84246007 0.85628830 0.54444304
0.96573903 0.38626426 0.65102720
0.54302290 0.21373062 0.64771968
0.56992068 0.51067607 0.69380480
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29899410 0.18591953 0.55168773
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36074557 0.43519055 0.59510737
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19919692 0.40714956 0.51334455
0.26738666 0.07007548 0.35609168
0.15058615 0.06982779 0.63719713
0.01406021 0.14451644 0.33592374
0.89602314 0.23037229 0.65869047
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38587011 0.68857823 0.56703899
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37671794 0.94464453 0.59105676
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18834157 0.85956790 0.51932043
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92152864 0.53582906 0.67975400
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78576483 0.20116164 0.55610798
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92468951 0.42792351 0.58575554
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70643782 0.43543585 0.51427944
0.75885724 0.09732634 0.35962771
0.66787726 0.09698783 0.65015559
0.50831322 0.18578162 0.33772145
0.39284378 0.14984041 0.66142414
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84386696 0.71849034 0.58474158
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88761643 0.97867293 0.59353401
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69365717 0.90599320 0.51906709
0.77627295 0.62185144 0.35957736
0.67261707 0.57622684 0.64566057
0.52023855 0.68127205 0.33401681
0.42379999 0.58525091 0.67995633
0.57042600 0.34270126 0.68954733
0.53963711 0.26203926 0.58002292
0.82752464 0.77612586 0.69807959
0.12195396 0.36593529 0.67352787
0.18104178 0.64579579 0.63305291
0.62309497 0.54241236 0.75930435
0.38304648 0.68019625 0.79562825
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
0.61618654 0.22447463 0.55752583
0.08035526 0.01243738 0.61936979
0.76793125 0.85560865 0.69463103
0.15027214 0.26965749 0.67572335
0.12910969 0.60965807 0.66526002
0.72166384 0.53544346 0.76592680
0.46910677 0.63160237 0.79920846
0.36805466 0.68166664 0.75386895
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.93911922 0.84977555 14.25085509
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36742232 3.36094605 12.56274175
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.26188159 5.73573448 14.51117809
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38559577 8.15638990 12.63896418
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93611321 1.18608974 14.44911933
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17711987 3.44219916 12.55438557
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.98583195 6.38581587 15.22192212
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20920051 8.34394721 12.75503732
9.41047014 3.76388255 15.25205691
5.29138890 2.08265956 15.17456939
5.55348948 4.97619104 16.25423684
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91349419 1.81165939 12.92476360
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.51522027 4.24063598 13.94198503
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94103853 3.96739560 12.02647185
2.60550118 0.68283790 8.34240193
1.46735963 0.68042433 14.92805046
0.13700719 1.40821444 7.86991389
8.73113620 2.24482131 15.43158955
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.76004183 6.70972662 13.28440801
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67086016 9.20491859 13.84708864
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83526053 8.37590468 12.16647285
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.97966996 5.22128983 15.92505919
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65674395 1.96018339 13.02831980
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.01047049 4.16982362 13.72289335
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88375618 4.24302626 12.04837415
7.39454778 0.94837900 8.42524291
6.50800974 0.94508045 15.23163711
4.95316668 1.81031556 7.91203006
3.82799550 1.46009290 15.49563310
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.22290970 7.00119979 13.69913862
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64921853 9.53650221 13.90512486
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75921743 8.82828766 12.16053768
7.56425203 6.05951942 8.42406333
6.55419597 5.61493872 15.12632922
5.06937091 6.63853286 7.82523894
4.12964272 5.70287215 15.92979931
5.55841348 3.33939074 16.15449419
5.25839668 2.55339440 13.58859136
8.06366490 7.56281874 16.35438525
1.18835841 3.56579057 15.77919541
1.76412904 6.29284083 14.83096100
6.07163678 5.28543961 17.78873933
3.73252748 6.62804992 18.63972404
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
6.00431883 2.18735263 13.06153674
0.78300737 0.12119381 14.51039724
7.48296784 8.33732448 16.27359349
1.46429982 2.62762887 15.83063041
1.25808613 5.94070332 15.58549887
7.03212339 5.21753242 17.94388797
4.57112648 6.15453561 18.72360005
3.58644238 6.64237787 17.66140052
--------------------------------------------------------------------------------------------------------
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 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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 1345
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) : 0.4233112E+04 (-0.2386477E+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 = 45968.61919813
-Hartree energ DENC = -76074.14550363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91848747
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00725940
eigenvalues EBANDS = -1934.34731044
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.11204734 eV
energy without entropy = 4233.10478793 energy(sigma->0) = 4233.10962754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4663599E+04 (-0.4562384E+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 = 45968.61919813
-Hartree energ DENC = -76074.14550363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91848747
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02231226
eigenvalues EBANDS = -6597.96174493
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.48733429 eV
energy without entropy = -430.50964656 energy(sigma->0) = -430.49477172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128336E+03 (-0.5106274E+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 = 45968.61919813
-Hartree energ DENC = -76074.14550363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91848747
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01209241
eigenvalues EBANDS = -7110.78511410
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.32092332 eV
energy without entropy = -943.33301572 energy(sigma->0) = -943.32495412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1219799E+02 (-0.1215268E+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 = 45968.61919813
-Hartree energ DENC = -76074.14550363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91848747
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01202075
eigenvalues EBANDS = -7122.98302834
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.51890921 eV
energy without entropy = -955.53092996 energy(sigma->0) = -955.52291613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4005644E+00 (-0.4000188E+00)
number of electron 559.9999821 magnetization
augmentation part 51.8848597 magnetization
Broyden mixing:
rms(total) = 0.81230E+01 rms(broyden)= 0.81174E+01
rms(prec ) = 0.84346E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45968.61919813
-Hartree energ DENC = -76074.14550363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91848747
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01200489
eigenvalues EBANDS = -7123.38357691
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.91947365 eV
energy without entropy = -955.93147854 energy(sigma->0) = -955.92347528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080249E+03 (-0.4706881E+02)
number of electron 559.9999853 magnetization
augmentation part 42.2430937 magnetization
Broyden mixing:
rms(total) = 0.37629E+01 rms(broyden)= 0.37606E+01
rms(prec ) = 0.37956E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1346
1.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45968.61919813
-Hartree energ DENC = -77377.27479531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.86308071
PAW double counting = 45907.15994580 -45510.52121970
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5772.46953575
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.89455932 eV
energy without entropy = -847.90615513 energy(sigma->0) = -847.89842459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4610997E+00 (-0.1440417E+01)
number of electron 559.9999853 magnetization
augmentation part 41.5649348 magnetization
Broyden mixing:
rms(total) = 0.14615E+01 rms(broyden)= 0.14613E+01
rms(prec ) = 0.14894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.2789 1.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45968.61919813
-Hartree energ DENC = -77584.20108840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.00913408
PAW double counting = 65563.44082877 -65166.47076845
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5576.55953056
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.43345960 eV
energy without entropy = -847.44505544 energy(sigma->0) = -847.43732488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3328929E+00 (-0.9574417E-01)
number of electron 559.9999853 magnetization
augmentation part 41.7771623 magnetization
Broyden mixing:
rms(total) = 0.59277E+00 rms(broyden)= 0.59275E+00
rms(prec ) = 0.60999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
1.0864 1.0864 2.4997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45968.61919813
-Hartree energ DENC = -77680.08791071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.97757486
PAW double counting = 75606.21282796 -75209.30240297
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5484.24862083
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10056673 eV
energy without entropy = -847.11216257 energy(sigma->0) = -847.10443201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4478091E-01 (-0.4077320E-01)
number of electron 559.9999853 magnetization
augmentation part 41.7030546 magnetization
Broyden mixing:
rms(total) = 0.85615E-01 rms(broyden)= 0.85571E-01
rms(prec ) = 0.96049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5014
2.5213 1.0377 1.0377 1.4088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45968.61919813
-Hartree energ DENC = -77802.84463061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.87574214
PAW double counting = 83436.61031801 -83040.27243003
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5366.77275029
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05578582 eV
energy without entropy = -847.06738166 energy(sigma->0) = -847.05965110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.7225823E-02 (-0.7247388E-02)
number of electron 559.9999853 magnetization
augmentation part 41.6593235 magnetization
Broyden mixing:
rms(total) = 0.59334E-01 rms(broyden)= 0.59304E-01
rms(prec ) = 0.67402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3841
2.5547 1.6628 1.0266 1.0266 0.6496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45968.61919813
-Hartree energ DENC = -77825.72504968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43552810
PAW double counting = 83003.02725005 -82606.65374959
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5344.49495549
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06301164 eV
energy without entropy = -847.07460748 energy(sigma->0) = -847.06687692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2128596E-03 (-0.6661423E-03)
number of electron 559.9999852 magnetization
augmentation part 41.6730734 magnetization
Broyden mixing:
rms(total) = 0.33764E-01 rms(broyden)= 0.33761E-01
rms(prec ) = 0.42433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.5036 2.2367 1.0334 1.0334 1.0145 1.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45968.61919813
-Hartree energ DENC = -77836.01187783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53610080
PAW double counting = 82793.54850846 -82397.09404811
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5334.38987279
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06322450 eV
energy without entropy = -847.07482034 energy(sigma->0) = -847.06708978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1729406E-02 (-0.6976995E-03)
number of electron 559.9999853 magnetization
augmentation part 41.6733884 magnetization
Broyden mixing:
rms(total) = 0.11810E-01 rms(broyden)= 0.11799E-01
rms(prec ) = 0.20776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5015
2.9479 2.5213 1.1459 1.1459 0.9017 0.9240 0.9240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45968.61919813
-Hartree energ DENC = -77852.42815106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67523594
PAW double counting = 82473.28455488 -82076.76519359
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5318.17936504
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06495390 eV
energy without entropy = -847.07654975 energy(sigma->0) = -847.06881919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.3567441E-02 (-0.4356954E-03)
number of electron 559.9999853 magnetization
augmentation part 41.6786506 magnetization
Broyden mixing:
rms(total) = 0.13463E-01 rms(broyden)= 0.13457E-01
rms(prec ) = 0.17536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5025
3.1217 2.5416 1.1401 1.1401 1.1452 1.1452 0.8929 0.8929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45968.61919813
-Hartree energ DENC = -77864.69815694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74441463
PAW double counting = 82371.66410796 -81975.09524694
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5306.03160503
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06852135 eV
energy without entropy = -847.08011719 energy(sigma->0) = -847.07238663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4122154E-02 (-0.2874246E-03)
number of electron 559.9999853 magnetization
augmentation part 41.6783999 magnetization
Broyden mixing:
rms(total) = 0.94178E-02 rms(broyden)= 0.94096E-02
rms(prec ) = 0.12239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5847
3.4631 2.4726 2.0956 1.1286 1.1286 0.9001 1.0398 1.0170 1.0170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45968.61919813
-Hartree energ DENC = -77871.76185991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76865192
PAW double counting = 82420.42451743 -82023.85440590
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5298.99751201
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07264350 eV
energy without entropy = -847.08423935 energy(sigma->0) = -847.07650878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4677085E-02 (-0.1131985E-03)
number of electron 559.9999853 magnetization
augmentation part 41.6760408 magnetization
Broyden mixing:
rms(total) = 0.33965E-02 rms(broyden)= 0.33902E-02
rms(prec ) = 0.53627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7050
4.7737 2.7619 2.4918 1.0840 1.0840 1.0756 1.0756 0.9129 0.9129 0.8773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45968.61919813
-Hartree energ DENC = -77879.72532637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80357605
PAW double counting = 82512.68176758 -82116.11988409
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5291.06541872
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07732058 eV
energy without entropy = -847.08891643 energy(sigma->0) = -847.08118587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2414005E-02 (-0.4333453E-04)
number of electron 559.9999853 magnetization
augmentation part 41.6749027 magnetization
Broyden mixing:
rms(total) = 0.36854E-02 rms(broyden)= 0.36840E-02
rms(prec ) = 0.43564E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7179
5.3325 2.8325 2.4695 1.0373 1.0373 1.2434 1.0169 1.0169 1.1006 0.8586
0.9509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45968.61919813
-Hartree energ DENC = -77884.07166397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80826760
PAW double counting = 82535.83088399 -82139.27316683
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5286.72202034
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07973459 eV
energy without entropy = -847.09133044 energy(sigma->0) = -847.08359987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1081986E-02 (-0.2075397E-04)
number of electron 559.9999853 magnetization
augmentation part 41.6749824 magnetization
Broyden mixing:
rms(total) = 0.25118E-02 rms(broyden)= 0.25101E-02
rms(prec ) = 0.29762E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7131
5.6313 2.8234 2.4581 1.3731 1.2263 1.2263 1.0032 1.0032 1.0501 1.0501
0.8558 0.8558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45968.61919813
-Hartree energ DENC = -77885.22078460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80304666
PAW double counting = 82519.36019768 -82122.80334771
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.56789358
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08081658 eV
energy without entropy = -847.09241242 energy(sigma->0) = -847.08468186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2418
total energy-change (2. order) :-0.6815280E-03 (-0.2977988E-05)
number of electron 559.9999853 magnetization
augmentation part 41.6752783 magnetization
Broyden mixing:
rms(total) = 0.13589E-02 rms(broyden)= 0.13586E-02
rms(prec ) = 0.17338E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8579
6.8005 3.1838 2.5007 2.5007 0.9717 0.9717 1.1753 1.1753 0.8700 1.0276
1.0276 0.9740 0.9740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45968.61919813
-Hartree energ DENC = -77885.87846977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79988351
PAW double counting = 82508.92310943 -82112.36667270
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.90731355
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08149810 eV
energy without entropy = -847.09309395 energy(sigma->0) = -847.08536339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.5601441E-03 (-0.4008528E-05)
number of electron 559.9999853 magnetization
augmentation part 41.6756192 magnetization
Broyden mixing:
rms(total) = 0.69542E-03 rms(broyden)= 0.69465E-03
rms(prec ) = 0.85174E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8532
7.0681 3.4152 2.6136 2.4823 0.9893 0.9893 1.2039 1.2039 1.0256 1.0256
1.0946 1.0946 0.8695 0.8695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45968.61919813
-Hartree energ DENC = -77886.59197266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79723160
PAW double counting = 82502.11330629 -82105.55766146
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.19092698
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08205825 eV
energy without entropy = -847.09365410 energy(sigma->0) = -847.08592353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2643
total energy-change (2. order) :-0.1040139E-03 (-0.3035471E-05)
number of electron 559.9999853 magnetization
augmentation part 41.6753495 magnetization
Broyden mixing:
rms(total) = 0.65007E-03 rms(broyden)= 0.64898E-03
rms(prec ) = 0.72851E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8188
7.3325 3.5779 2.8115 2.4794 1.2396 1.2396 0.9834 0.9834 1.2136 0.9236
0.9236 1.0440 0.9843 0.8262 0.7189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45968.61919813
-Hartree energ DENC = -77886.75698342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79998566
PAW double counting = 82503.56975130 -82107.01410172
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.02877905
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08216226 eV
energy without entropy = -847.09375811 energy(sigma->0) = -847.08602754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3860986E-04 (-0.3331307E-06)
number of electron 559.9999853 magnetization
augmentation part 41.6754825 magnetization
Broyden mixing:
rms(total) = 0.57296E-03 rms(broyden)= 0.57292E-03
rms(prec ) = 0.62066E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8282
7.4112 3.7958 2.8220 2.4500 1.7538 1.2067 1.2067 0.9688 0.9688 1.0522
1.0522 0.8593 0.8824 0.8824 0.9698 0.9698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45968.61919813
-Hartree energ DENC = -77886.81451503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79988286
PAW double counting = 82502.86556268 -82106.30881945
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.97227690
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08220087 eV
energy without entropy = -847.09379672 energy(sigma->0) = -847.08606615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2040659E-04 (-0.2069806E-06)
number of electron 559.9999853 magnetization
augmentation part 41.6755243 magnetization
Broyden mixing:
rms(total) = 0.26561E-03 rms(broyden)= 0.26551E-03
rms(prec ) = 0.29995E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8996
7.7659 4.6608 2.9414 2.4976 2.2665 0.9895 0.9895 1.1871 1.1871 0.9868
0.9868 1.0220 1.0220 1.0651 1.0187 0.8534 0.8534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45968.61919813
-Hartree energ DENC = -77886.86251086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80042637
PAW double counting = 82505.27266496 -82108.71533028
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.92543644
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08222128 eV
energy without entropy = -847.09381713 energy(sigma->0) = -847.08608656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8385330E-05 (-0.1656831E-06)
number of electron 559.9999853 magnetization
augmentation part 41.6755243 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45968.61919813
-Hartree energ DENC = -77886.92387979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80120026
PAW double counting = 82505.84482651 -82109.28725275
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.86508886
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08222966 eV
energy without entropy = -847.09382551 energy(sigma->0) = -847.08609495
--------------------------------------------------------------------------------------------------------
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 -90.3324 2 -90.3112 3 -90.2577 4 -89.9506 5 -90.0988
6 -90.2245 7 -90.4530 8 -90.1946 9 -90.2510 10 -90.2808
11 -89.9218 12 -90.4706 13 -90.2113 14 -90.3985 15 -90.4733
16 -90.2931 17 -91.2233 18 -89.9653 19 -90.4203 20 -90.1962
21 -90.5006 22 -90.2581 23 -90.1814 24 -90.6970 25 -89.9431
26 -90.6032 27 -90.1894 28 -91.2114 29 -90.8253 30 -90.6918
31 -90.5610 32 -75.4340 33 -76.3525 34 -76.1591 35 -76.0298
36 -76.4485 37 -76.1478 38 -76.1500 39 -75.9724 40 -76.0613
41 -76.2687 42 -76.0700 43 -75.7379 44 -76.2122 45 -76.3463
46 -76.2141 47 -76.7947 48 -75.4631 49 -75.9971 50 -76.1090
51 -76.1970 52 -76.4137 53 -76.2153 54 -76.1666 55 -76.2307
56 -76.0483 57 -76.3682 58 -76.0491 59 -76.3732 60 -76.1324
61 -76.0828 62 -76.5555 63 -75.4640 64 -76.5316 65 -76.1409
66 -76.9681 67 -76.5020 68 -76.4499 69 -76.1244 70 -76.6457
71 -76.0721 72 -76.4013 73 -76.0568 74 -76.5767 75 -76.2882
76 -76.8254 77 -76.3039 78 -76.4112 79 -75.4900 80 -76.1307
81 -76.0943 82 -76.5415 83 -76.4826 84 -76.2621 85 -76.1680
86 -76.9823 87 -76.0469 88 -76.5589 89 -76.0385 90 -76.5146
91 -76.1922 92 -76.3096 93 -76.2013 94 -76.4384 95 -76.6038
96 -76.5877 97 -76.3499 98 -76.4102 99 -76.0760 100 -76.4060
101 -74.5701 102 -38.9217 103 -40.6561 104 -38.9571 105 -40.6058
106 -38.9369 107 -40.7057 108 -38.9650 109 -40.6827 110 -40.4995
111 -40.3489 112 -40.6053 113 -40.2888 114 -40.1558 115 -40.6256
116 -38.6445 117 -38.4623
E-fermi : -1.1130 XC(G=0): -6.1462 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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254 -3.2057 2.00000
255 -3.1949 2.00000
256 -3.1707 2.00000
257 -3.1506 2.00000
258 -3.1242 2.00000
259 -3.1009 2.00000
260 -3.0900 2.00000
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262 -3.0622 2.00000
263 -3.0393 2.00000
264 -3.0203 2.00000
265 -3.0037 2.00000
266 -2.9769 2.00000
267 -2.9672 2.00000
268 -2.9435 2.00000
269 -2.8812 2.00000
270 -2.8522 2.00000
271 -2.8189 2.00000
272 -2.7587 2.00000
273 -2.7285 2.00000
274 -2.6999 2.00000
275 -2.6658 2.00000
276 -2.5571 2.00000
277 -2.5007 2.00000
278 -2.4802 2.00000
279 -2.4224 2.00000
280 -1.2813 1.99999
281 2.5250 -0.00000
282 3.1364 -0.00000
283 3.6208 -0.00000
284 4.0222 -0.00000
285 4.3425 0.00000
286 4.4733 0.00000
287 4.5051 0.00000
288 4.5544 0.00000
289 4.6080 0.00000
290 4.8281 0.00000
291 4.8336 0.00000
292 5.1114 0.00000
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294 5.1850 0.00000
295 5.2340 0.00000
296 5.2808 0.00000
297 5.3375 0.00000
298 5.3867 0.00000
299 5.4552 0.00000
300 5.4811 0.00000
301 5.5958 0.00000
302 5.6175 0.00000
303 5.7066 0.00000
304 5.7170 0.00000
305 5.8479 0.00000
306 5.9044 0.00000
307 5.9764 0.00000
308 6.0066 0.00000
309 6.0771 0.00000
310 6.1160 0.00000
311 6.1888 0.00000
312 6.2166 0.00000
313 6.2394 0.00000
314 6.2474 0.00000
315 6.3212 0.00000
316 6.3450 0.00000
317 6.3525 0.00000
318 6.4063 0.00000
319 6.4411 0.00000
320 6.5079 0.00000
321 6.5342 0.00000
322 6.5519 0.00000
323 6.5763 0.00000
324 6.5900 0.00000
325 6.6231 0.00000
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335 6.8931 0.00000
336 6.9262 0.00000
337 6.9694 0.00000
338 7.0182 0.00000
339 7.0365 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.213 26.811 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.811 37.418 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.354 -7.077 0.199 0.018 0.074 -0.082 -0.008 -0.033
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0.018 -0.013 0.058 6.440 0.023 -0.015 -2.147 -0.009
0.074 -0.041 -0.119 0.023 5.974 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 0.665
------------------------ 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 57610.43936 57549.76892-69191.77755 -97.83376 441.62600 -174.51007
Hartree 67534.94458 67239.11694-56887.01707 -8.07043 470.28465 -115.25618
E(xc) -2610.91421 -2609.45030 -2611.03472 0.57220 -0.13660 -0.42020
Local ************************118173.04106 110.01031 -931.43007 257.88967
n-local -800.07381 -795.04948 -781.23975 -10.92096 -4.51285 0.51983
augment 335.24831 332.07014 329.82390 0.98013 1.67348 1.95098
Kinetic 10529.43569 10478.28780 10442.07632 12.75036 25.52257 27.57708
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.4739078 -24.1953228 -42.5306165 7.4878498 3.0271821 -2.2488745
in kB -12.5854360 -17.4264789 -30.6323208 5.3930612 2.1803026 -1.6197331
external PRESSURE = -20.2147452 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
-----------------------------------------------------------------------------------------------
0.476E+01 0.111E+02 0.734E+02 -.427E+01 -.103E+02 -.733E+02 -.455E+00 -.755E+00 -.244E-01 -.420E-04 -.117E-03 -.242E-03
0.238E+01 0.782E+01 0.231E+03 -.254E+01 -.761E+01 -.231E+03 0.806E-01 -.258E+00 -.300E+00 -.385E-05 -.426E-04 0.179E-03
0.459E+02 0.564E+02 -.457E+03 -.457E+02 -.575E+02 0.456E+03 -.208E+00 0.109E+01 0.854E-01 0.500E-04 -.262E-03 0.445E-03
0.244E+01 -.907E+01 0.508E+03 -.276E+01 0.118E+02 -.509E+03 0.324E+00 -.271E+01 0.147E+01 0.104E-04 -.205E-05 0.115E-03
0.172E+02 -.608E+00 -.778E+02 -.145E+02 0.194E+01 0.783E+02 -.274E+01 -.789E+00 -.102E+01 -.867E-04 -.374E-04 -.417E-03
0.817E+01 0.276E+00 0.375E+03 -.799E+01 -.929E-01 -.375E+03 -.184E+00 -.167E+00 0.297E+00 -.359E-04 -.565E-04 0.392E-03
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-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.432E-05 -.626E-04 -.359E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.127E-04 -.466E-04 -.614E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.274E-04 -.325E-04 -.872E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.149E-04 0.744E-04 -.147E-03
-.343E+02 0.373E+02 -.269E+02 0.401E+02 -.401E+02 0.225E+02 -.582E+01 0.282E+01 0.435E+01 0.189E-04 -.583E-04 -.173E-05
0.451E+02 0.547E+02 -.970E+02 -.509E+02 -.594E+02 0.938E+02 0.580E+01 0.465E+01 0.328E+01 -.123E-04 -.105E-03 0.632E-04
0.461E+02 -.767E+02 -.146E+03 -.510E+02 0.834E+02 0.146E+03 0.489E+01 -.671E+01 0.424E+00 -.794E-04 -.404E-04 0.149E-03
-.250E+02 0.750E+02 -.163E+03 0.275E+02 -.828E+02 0.164E+03 -.248E+01 0.775E+01 -.547E+00 0.410E-04 -.194E-04 0.264E-03
0.350E+02 0.194E-01 -.198E+03 -.393E+02 -.286E+01 0.205E+03 0.446E+01 0.283E+01 -.635E+01 0.587E-07 0.521E-04 0.331E-03
-.902E+02 0.562E+01 -.161E+03 0.980E+02 -.604E+01 0.162E+03 -.804E+01 0.489E+00 -.157E+01 -.525E-04 0.702E-04 0.152E-03
-.540E+02 0.239E+02 -.131E+03 0.618E+02 -.282E+02 0.132E+03 -.737E+01 0.413E+01 -.972E+00 -.146E-03 0.761E-04 0.139E-03
0.327E+02 -.274E+02 -.619E+02 -.340E+02 0.275E+02 0.550E+02 0.135E+01 -.217E+00 0.768E+01 -.651E-04 0.705E-04 0.296E-03
-----------------------------------------------------------------------------------------------
-.136E+03 -.229E+02 0.102E+03 0.654E-12 0.203E-12 -.334E-12 0.136E+03 0.230E+02 -.102E+03 -.539E-03 0.977E-03 0.242E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.027489 0.085205 0.041321
3.64319 1.18663 7.19093 -0.076101 -0.052240 -0.091235
2.93912 0.84978 14.25086 -0.024103 0.011779 -0.034002
0.98016 3.85214 3.50165 -0.002632 -0.024064 -0.041899
0.91191 3.70066 10.83196 0.008165 0.543519 -0.526250
3.42637 3.59238 5.35134 -0.005957 0.015148 -0.095638
3.36742 3.36095 12.56274 0.001903 0.046066 0.065791
1.25716 6.12920 8.94385 -0.104565 -0.208421 0.221686
3.70061 6.06168 7.17946 -0.041303 -0.000794 0.029737
3.26188 5.73573 14.51118 -0.044096 0.037497 -0.117671
1.10768 8.70983 3.42919 -0.002214 -0.006735 -0.052829
0.86185 8.51466 10.85531 0.478401 -0.280397 0.021035
3.50580 8.47334 5.34819 -0.025168 -0.027940 -0.098912
3.38560 8.15639 12.63896 0.003326 -0.082324 0.049808
6.08976 1.66641 9.05526 0.028197 -0.051730 -0.236300
8.47391 0.94253 7.21552 0.069301 -0.038845 -0.126752
7.93611 1.18609 14.44912 0.030197 -0.017052 -0.047356
5.81565 3.57445 3.47499 0.049869 -0.007458 -0.027352
5.84833 4.11701 10.79491 -0.260581 0.864596 -0.215470
8.25403 3.36542 5.37144 0.011472 0.064505 -0.102643
8.17712 3.44220 12.55439 -0.003803 -0.011148 -0.006377
6.16166 6.59339 9.01815 -0.054291 -0.083371 0.094218
8.53625 5.87040 7.14229 0.062263 0.021128 0.009719
7.98583 6.38582 15.22192 0.013532 -0.059832 -0.115107
5.88685 8.45173 3.45303 0.041320 0.001390 -0.015186
5.75108 8.99104 10.84739 0.385293 -0.645984 0.563344
8.35242 8.26439 5.29994 0.008922 0.012203 -0.125551
8.20920 8.34395 12.75504 -0.003663 -0.014488 -0.034244
9.41047 3.76388 15.25206 0.044417 -0.023096 0.029383
5.29139 2.08266 15.17457 -0.037353 0.013411 -0.035124
5.55349 4.97619 16.25424 0.470084 -0.066540 0.069875
0.69799 0.14651 2.41642 -0.012458 -0.017502 0.025339
0.79461 0.27824 10.26788 -0.098744 -0.028382 0.011405
2.93808 2.34424 6.28344 0.006205 0.003629 0.042396
2.91349 1.81166 12.92476 -0.045069 -0.047443 0.003995
1.50512 2.61629 2.51596 0.002347 0.039453 0.015694
1.52236 2.69321 9.71735 -0.027435 -0.162889 -0.057960
4.07524 4.76882 6.27120 0.021485 -0.067493 -0.001825
3.51522 4.24064 13.94199 -0.028690 -0.039753 -0.086092
4.53334 3.00847 4.30796 0.029993 -0.021559 0.017367
4.37021 3.65170 11.25589 -0.481895 -0.658467 1.176048
2.17067 4.24195 4.54961 -0.035408 0.019984 0.025608
1.94104 3.96740 12.02647 -0.027088 0.004214 -0.044788
2.60550 0.68284 8.34240 0.017927 -0.004714 -0.005271
1.46736 0.68042 14.92805 -0.010621 -0.017173 -0.021173
0.13701 1.40821 7.86991 -0.029321 0.025049 -0.010786
8.73114 2.24482 15.43159 0.010747 0.020718 0.012250
0.49536 5.06854 2.56549 -0.005851 -0.018927 0.028587
0.69133 5.13438 10.09884 -0.285702 0.160532 -0.467188
3.00486 7.23003 6.27931 -0.012792 0.047434 -0.001718
3.76004 6.70973 13.28441 -0.029535 0.073691 -0.048178
1.61609 7.42942 2.49391 0.004026 0.006008 0.027519
1.40408 7.58213 9.65039 -0.049749 0.128792 0.002790
4.11017 9.66701 6.28089 0.020199 -0.020846 0.031291
3.67086 9.20492 13.84709 -0.013784 0.032698 -0.000503
4.64460 7.88531 4.34328 0.010216 0.003704 0.039372
4.28641 8.47814 11.32577 0.157754 -0.096813 0.014028
2.27596 9.10900 4.49739 -0.010317 0.024551 0.041082
1.83526 8.37590 12.16647 -0.024013 -0.049313 -0.023637
2.70045 5.62431 8.39224 0.064745 0.017700 -0.064003
0.28041 6.25708 7.65577 -0.013888 0.060822 -0.076512
8.97967 5.22129 15.92506 -0.027308 0.034495 0.000055
5.43753 9.62382 2.44379 0.011047 -0.012783 0.018783
5.60880 0.78033 10.33861 0.065435 -0.057424 0.253496
7.96584 1.89758 6.00423 -0.025059 0.020540 0.047686
7.65674 1.96018 13.02832 0.012111 0.004620 0.030454
6.33914 2.30596 2.53196 -0.011752 0.025774 0.011832
6.42018 3.16217 9.60558 0.082563 -0.052318 0.204374
8.56655 4.33340 6.63840 -0.011380 -0.086276 -0.026643
9.01047 4.16982 13.72289 0.043582 0.007966 0.005122
9.50238 3.20729 4.35038 0.047437 -0.033550 0.009124
9.22310 3.17975 11.40751 1.113134 -0.320654 -1.740012
6.98005 3.94776 4.55312 -0.039655 0.011616 0.021051
6.88376 4.24303 12.04837 -0.001818 0.010482 -0.001856
7.39455 0.94838 8.42524 -0.094077 0.026152 0.089323
6.50801 0.94508 15.23164 -0.025037 -0.028474 -0.018397
4.95317 1.81032 7.91203 0.080213 0.017104 0.097770
3.82800 1.46009 15.49563 0.076876 0.064140 -0.017311
5.40081 4.76328 2.47208 -0.007065 -0.004515 -0.002686
5.72889 5.64051 10.25825 -0.199085 0.058631 -0.329194
8.05086 6.77733 5.88571 -0.033197 0.038180 0.012272
8.22291 7.00120 13.69914 0.032570 -0.049560 0.088022
6.37924 7.16884 2.51406 0.010929 0.019595 0.019841
6.31915 8.09314 9.62248 -0.010289 0.127487 -0.043340
8.66875 9.20291 6.59193 0.012046 -0.018672 0.028834
8.64922 9.53650 13.90512 0.018141 0.043573 0.007648
9.59971 8.13111 4.27945 0.058824 -0.028198 0.026947
9.12757 8.07245 11.38136 -0.634257 0.492877 1.577448
7.08244 8.86113 4.48485 -0.048373 0.037854 0.007409
6.75922 8.82829 12.16054 0.033834 -0.005852 0.022103
7.56425 6.05952 8.42406 -0.025675 -0.006336 0.004066
6.55420 5.61494 15.12633 -0.078295 -0.087224 -0.024038
5.06937 6.63853 7.82524 0.013937 0.021584 -0.038217
4.12964 5.70287 15.92980 -0.225969 0.107814 -0.045958
5.55841 3.33939 16.15449 0.044849 0.048012 -0.076645
5.25840 2.55339 13.58859 -0.009525 -0.103309 -0.010220
8.06366 7.56282 16.35439 -0.016842 -0.029478 0.004163
1.18836 3.56579 15.77920 0.003140 -0.016417 -0.017367
1.76413 6.29284 14.83096 -0.006480 -0.008992 0.073679
6.07164 5.28544 17.78874 -0.139385 0.143125 -0.216071
3.73253 6.62805 18.63972 -0.692888 0.381426 -0.471696
1.00570 1.09031 2.51267 0.003342 -0.016274 -0.014646
1.94674 2.90037 1.69924 0.007593 -0.015662 -0.006829
0.93543 5.96285 2.56643 0.010554 0.011730 -0.013095
2.04724 7.67811 1.65985 0.000445 -0.016854 0.000179
5.77267 0.81621 2.53088 0.002954 -0.015443 -0.029144
6.71537 2.57148 1.67677 0.000151 -0.012364 0.001332
5.77530 5.68547 2.53725 0.013486 0.018807 -0.012687
6.76885 7.42156 1.66092 0.003669 -0.019785 0.002121
6.00432 2.18735 13.06154 -0.008832 -0.013854 -0.033801
0.78301 0.12119 14.51040 -0.012668 -0.005381 0.001810
7.48297 8.33732 16.27359 -0.007081 -0.017880 -0.011614
1.46430 2.62763 15.83063 0.006103 0.003173 -0.002174
1.25809 5.94070 15.58550 0.123049 -0.006360 0.067625
7.03212 5.21753 17.94389 -0.183487 0.062683 0.016785
4.57113 6.15454 18.72360 0.414557 -0.159492 0.064687
3.58644 6.64238 17.66140 0.077304 -0.021752 0.732445
-----------------------------------------------------------------------------------
total drift: 0.064378 0.085445 0.020779
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.0822296641 eV
energy without entropy= -847.0938255113 energy(sigma->0) = -847.08609495
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.995 0.528 2.147
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.965 0.489 2.075
11 0.627 0.983 0.505 2.115
12 0.619 0.978 0.513 2.110
13 0.619 0.975 0.508 2.102
14 0.621 0.978 0.510 2.109
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.953 0.477 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.519 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.468 2.029
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.602 0.902 0.441 1.945
29 0.624 0.959 0.476 2.059
30 0.628 0.977 0.493 2.099
31 0.624 0.968 0.488 2.080
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 2.979 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 1.236 3.000 0.006 4.241
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.248
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
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 2.985 0.005 4.224
52 1.238 2.972 0.010 4.220
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 4.237
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.990 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 2.948 0.006 4.196
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 4.241
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 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.221
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 2.974 0.005 4.208
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 2.960 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.984 0.006 4.230
93 1.231 3.007 0.005 4.242
94 1.237 2.974 0.006 4.217
95 1.233 2.991 0.005 4.230
96 1.244 2.985 0.010 4.239
97 1.243 2.956 0.011 4.210
98 1.245 2.958 0.011 4.214
99 1.242 2.964 0.010 4.216
100 1.239 2.961 0.010 4.210
101 1.249 2.936 0.015 4.200
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 0.147 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.150 0.006 0.000 0.156
116 0.158 0.006 0.000 0.164
117 0.152 0.005 0.000 0.158
--------------------------------------------------
tot 108.13 239.31 16.11 363.55
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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): 1074.814
User time (sec): 884.821
System time (sec): 189.992
Elapsed time (sec): 1076.074
Maximum memory used (kb): 944340.
Average memory used (kb): N/A
Minor page faults: 298028
Major page faults: 0
Voluntary context switches: 23427