iterations/neb0_image02_iter1_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 2025.06.30 19:26:22
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 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.094 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.345 0.345 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.326 0.590 0.617- 39 1.62 99 1.63 51 1.64 94 1.65
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 1.63
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.346 0.839 0.539- 51 1.62 57 1.62 55 1.63 59 1.63
15 0.625 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.870 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.121 0.617- 66 1.64 47 1.65 76 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 0.352 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 0.816 0.655 0.650- 92 1.62 97 1.64 82 1.66 62 1.67
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 0.855 0.545- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.544 0.217 0.649- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.577 0.510 0.699- 100 1.51 95 1.61 92 1.61 94 1.89
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 0.298 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 0.359 0.436 0.595- 10 1.62 7 1.64
40 0.465 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.480- 19 1.62 7 1.67
42 0.223 0.435 0.194- 6 1.63 4 1.63
43 0.199 0.407 0.513- 5 1.60 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.152 0.068 0.638- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.898 0.229 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 0.379 0.688 0.564- 14 1.62 10 1.64
52 0.166 0.762 0.106- 105 0.97 11 1.67
53 0.144 0.778 0.412- 12 1.62 8 1.62
54 0.422 0.992 0.268- 2 1.63 13 1.63
55 0.377 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- 14 1.62 26 1.62
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.187 0.863 0.519- 14 1.63 12 1.63
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 0.918 0.535 0.679- 29 1.66 24 1.67
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 0.785 0.200 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 0.427 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 0.099 0.651- 17 1.65 30 1.67
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.394 0.152 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 0.840 0.717 0.585- 28 1.65 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 0.887 0.977 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 1.68
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 0.668 0.580 0.649- 31 1.61 24 1.62
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.410 0.595 0.678- 10 1.65 31 1.89
95 0.571 0.346 0.691- 31 1.61 30 1.62
96 0.540 0.263 0.581- 110 0.98 30 1.65
97 0.827 0.777 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.170 0.642 0.629- 114 0.97 10 1.63
100 0.631 0.534 0.758- 115 0.91 31 1.51
101 0.383 0.681 0.796- 116 0.86 117 1.21
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 0.615 0.224 0.558- 96 0.98
111 0.082 0.012 0.620- 45 0.98
112 0.766 0.855 0.694- 97 0.97
113 0.150 0.271 0.676- 98 0.98
114 0.128 0.610 0.664- 99 0.97
115 0.719 0.535 0.772- 100 0.91
116 0.458 0.639 0.805- 101 0.86
117 0.331 0.703 0.750- 101 1.21
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
0.302898300 0.087955070 0.608742640
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345344560 0.344940500 0.536163120
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.326156410 0.590175040 0.616661780
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.346173740 0.838914640 0.539087030
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814419280 0.120993890 0.616769660
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839073930 0.352451260 0.535933180
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.816397010 0.654826900 0.650238300
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.841862630 0.854874630 0.544584920
0.964751040 0.385890050 0.651285900
0.543939720 0.217470460 0.648588010
0.576641920 0.509534900 0.698723250
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.298318550 0.186247400 0.552057370
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.359497300 0.436206190 0.594624950
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199231220 0.407198820 0.513112170
0.267386660 0.070075480 0.356091680
0.152377330 0.068359500 0.637810200
0.014060210 0.144516440 0.335923740
0.897638640 0.228734680 0.658523700
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.379150070 0.687919240 0.564286220
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.377376500 0.944924110 0.591175180
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187357110 0.862569780 0.519415620
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.917654990 0.534944550 0.679267830
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785410190 0.200478310 0.556177250
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924808410 0.426779770 0.585841170
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706369910 0.434880120 0.514351420
0.758857240 0.097326340 0.359627710
0.667638150 0.099181240 0.650542470
0.508313220 0.185781620 0.337721450
0.393813030 0.152494670 0.661659870
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.840379810 0.717036380 0.585156080
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.886961830 0.977495690 0.593661620
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693643300 0.905538510 0.519036490
0.776272950 0.621851440 0.359577360
0.667544240 0.580304850 0.649331770
0.520238550 0.681272050 0.334016810
0.409689740 0.594900980 0.677677080
0.570777570 0.346007530 0.690765890
0.539548110 0.262940010 0.580724780
0.827292260 0.776715960 0.698129830
0.120844360 0.367050440 0.674224540
0.169992000 0.642483050 0.629281700
0.631311410 0.533517910 0.758368090
0.383201420 0.680801520 0.796302210
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
0.614854410 0.224192070 0.557973640
0.082079360 0.011697110 0.619629240
0.766368210 0.855079510 0.694165200
0.150119010 0.271123020 0.676318550
0.128149860 0.609913130 0.664450970
0.718972290 0.535117600 0.771674810
0.458073860 0.638539640 0.805365740
0.331154890 0.702623950 0.750176300
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
0.30289830 0.08795507 0.60874264
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34534456 0.34494050 0.53616312
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.32615641 0.59017504 0.61666178
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34617374 0.83891464 0.53908703
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81441928 0.12099389 0.61676966
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83907393 0.35245126 0.53593318
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81639701 0.65482690 0.65023830
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84186263 0.85487463 0.54458492
0.96475104 0.38589005 0.65128590
0.54393972 0.21747046 0.64858801
0.57664192 0.50953490 0.69872325
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29831855 0.18624740 0.55205737
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.35949730 0.43620619 0.59462495
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19923122 0.40719882 0.51311217
0.26738666 0.07007548 0.35609168
0.15237733 0.06835950 0.63781020
0.01406021 0.14451644 0.33592374
0.89763864 0.22873468 0.65852370
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.37915007 0.68791924 0.56428622
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37737650 0.94492411 0.59117518
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18735711 0.86256978 0.51941562
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.91765499 0.53494455 0.67926783
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78541019 0.20047831 0.55617725
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92480841 0.42677977 0.58584117
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70636991 0.43488012 0.51435142
0.75885724 0.09732634 0.35962771
0.66763815 0.09918124 0.65054247
0.50831322 0.18578162 0.33772145
0.39381303 0.15249467 0.66165987
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84037981 0.71703638 0.58515608
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88696183 0.97749569 0.59366162
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69364330 0.90553851 0.51903649
0.77627295 0.62185144 0.35957736
0.66754424 0.58030485 0.64933177
0.52023855 0.68127205 0.33401681
0.40968974 0.59490098 0.67767708
0.57077757 0.34600753 0.69076589
0.53954811 0.26294001 0.58072478
0.82729226 0.77671596 0.69812983
0.12084436 0.36705044 0.67422454
0.16999200 0.64248305 0.62928170
0.63131141 0.53351791 0.75836809
0.38320142 0.68080152 0.79630221
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
0.61485441 0.22419207 0.55797364
0.08207936 0.01169711 0.61962924
0.76636821 0.85507951 0.69416520
0.15011901 0.27112302 0.67631855
0.12814986 0.60991313 0.66445097
0.71897229 0.53511760 0.77167481
0.45807386 0.63853964 0.80536574
0.33115489 0.70262395 0.75017630
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.95153796 0.85706235 14.26142777
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36514790 3.36121061 12.56105800
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.17817243 5.75085445 14.44695485
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.37322770 8.17465270 12.62955843
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93596208 1.17900318 14.44948223
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17620488 3.43439786 12.55567104
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.95523371 6.38084286 15.23357482
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20337886 8.33017195 12.75836124
9.40084285 3.76023613 15.25811765
5.30032269 2.11910175 15.19491235
5.61898339 4.96507112 16.36946471
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.90691141 1.81485426 12.93342341
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.50305673 4.25053270 13.93068305
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94137276 3.96787561 12.02102772
2.60550118 0.68283790 8.34240193
1.48481346 0.66611684 14.94241327
0.13700719 1.40821444 7.86991389
8.74687815 2.22886392 15.42768252
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.69455961 6.70330521 13.21991699
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67727738 9.20764290 13.84986294
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82566763 8.40515596 12.16870293
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.94192387 5.21267088 15.91366936
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65328822 1.95352481 13.02994264
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.01162909 4.15867865 13.72489946
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88309444 4.23761105 12.05006048
7.39454778 0.94837900 8.42524291
6.50567978 0.96645374 15.24070081
4.95316668 1.81031556 7.91203006
3.83744018 1.48595686 15.50115570
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.18892979 6.98703194 13.70884939
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64283990 9.52503080 13.90811446
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75908228 8.82385701 12.15982080
7.56425203 6.05951942 8.42406333
6.50476469 5.65467616 15.21233692
5.06937091 6.63853286 7.82523894
3.99214793 5.79690552 15.87640177
5.56183929 3.37160809 16.18304223
5.25752944 2.56217160 13.60503431
8.06140051 7.56856886 16.35556226
1.17754611 3.57665694 15.79551677
1.65645645 6.26056043 14.74261030
6.15170040 5.19876924 17.76680493
3.73403726 6.63394787 18.65551336
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
5.99133812 2.18459927 13.07202789
0.79980755 0.11398038 14.51647555
7.46773708 8.33216837 16.26268017
1.46280767 2.64190947 15.84457457
1.24873324 5.94318871 15.56654470
7.00589606 5.21435713 18.07855051
4.46361828 6.22213458 18.86785084
3.22687922 6.84659261 17.57489030
--------------------------------------------------------------------------------------------------------
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 426135. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12069. 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 1343
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) : 0.4232012E+04 (-0.2386624E+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 = 45885.09579831
-Hartree energ DENC = -75985.41708232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.70425936
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01424459
eigenvalues EBANDS = -1940.41685356
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.01179359 eV
energy without entropy = 4232.02603818 energy(sigma->0) = 4232.01654179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4661552E+04 (-0.4561567E+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 = 45885.09579831
-Hartree energ DENC = -75985.41708232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.70425936
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01074869
eigenvalues EBANDS = -6601.99392405
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.54028361 eV
energy without entropy = -429.55103230 energy(sigma->0) = -429.54386651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5121384E+03 (-0.5098951E+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 = 45885.09579831
-Hartree energ DENC = -75985.41708232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.70425936
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01189171
eigenvalues EBANDS = -7114.13344561
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.67866215 eV
energy without entropy = -941.69055386 energy(sigma->0) = -941.68262606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1221610E+02 (-0.1217103E+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 = 45885.09579831
-Hartree energ DENC = -75985.41708232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.70425936
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01186444
eigenvalues EBANDS = -7126.34952146
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.89476527 eV
energy without entropy = -953.90662971 energy(sigma->0) = -953.89872008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3960389E+00 (-0.3955346E+00)
number of electron 559.9999671 magnetization
augmentation part 51.9604724 magnetization
Broyden mixing:
rms(total) = 0.81563E+01 rms(broyden)= 0.81507E+01
rms(prec ) = 0.84695E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.09579831
-Hartree energ DENC = -75985.41708232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.70425936
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01185503
eigenvalues EBANDS = -7126.74555097
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.29080420 eV
energy without entropy = -954.30265923 energy(sigma->0) = -954.29475588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1090853E+03 (-0.4740503E+02)
number of electron 559.9999726 magnetization
augmentation part 42.2842417 magnetization
Broyden mixing:
rms(total) = 0.37806E+01 rms(broyden)= 0.37782E+01
rms(prec ) = 0.38136E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1336
1.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.09579831
-Hartree energ DENC = -77299.75408067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.93645433
PAW double counting = 45992.60574092 -45596.13982735
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5763.67837659
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.20552424 eV
energy without entropy = -845.21712006 energy(sigma->0) = -845.20938951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.5353138E+00 (-0.1450319E+01)
number of electron 559.9999728 magnetization
augmentation part 41.6088930 magnetization
Broyden mixing:
rms(total) = 0.14658E+01 rms(broyden)= 0.14656E+01
rms(prec ) = 0.14943E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
1.2764 1.2764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.09579831
-Hartree energ DENC = -77511.46674462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.03016841
PAW double counting = 65746.06364969 -65349.31367388
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5562.80817517
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.67021044 eV
energy without entropy = -844.68180628 energy(sigma->0) = -844.67407572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3591018E+00 (-0.9642286E-01)
number of electron 559.9999727 magnetization
augmentation part 41.8134166 magnetization
Broyden mixing:
rms(total) = 0.59905E+00 rms(broyden)= 0.59903E+00
rms(prec ) = 0.61681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5585
1.0860 1.0860 2.5034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.09579831
-Hartree energ DENC = -77612.83919511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.01025013
PAW double counting = 75814.60251873 -75417.95125372
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5464.95799381
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.31110863 eV
energy without entropy = -844.32270448 energy(sigma->0) = -844.31497391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.5656921E-01 (-0.4395748E-01)
number of electron 559.9999727 magnetization
augmentation part 41.7425948 magnetization
Broyden mixing:
rms(total) = 0.88886E-01 rms(broyden)= 0.88840E-01
rms(prec ) = 0.10027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4805
2.5220 1.3414 1.0294 1.0294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.09579831
-Hartree energ DENC = -77741.63627093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.90013673
PAW double counting = 83746.58116735 -83350.51492082
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5341.40921690
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.25453942 eV
energy without entropy = -844.26613528 energy(sigma->0) = -844.25840471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.3603372E-02 (-0.7200210E-02)
number of electron 559.9999727 magnetization
augmentation part 41.7038943 magnetization
Broyden mixing:
rms(total) = 0.60314E-01 rms(broyden)= 0.60286E-01
rms(prec ) = 0.69718E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3824
2.5496 1.6242 1.0211 1.0211 0.6962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.09579831
-Hartree energ DENC = -77765.00203300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41966233
PAW double counting = 83321.88843432 -82925.78859050
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5318.60018110
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.25814280 eV
energy without entropy = -844.26973865 energy(sigma->0) = -844.26200808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1936374E-02 (-0.8147110E-03)
number of electron 559.9999727 magnetization
augmentation part 41.7141717 magnetization
Broyden mixing:
rms(total) = 0.32494E-01 rms(broyden)= 0.32490E-01
rms(prec ) = 0.42703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
2.5222 2.2500 1.0153 1.0153 0.9958 0.9958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.09579831
-Hartree energ DENC = -77778.19452973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55395390
PAW double counting = 83086.72547761 -82690.53924957
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5305.62642379
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.25620642 eV
energy without entropy = -844.26780228 energy(sigma->0) = -844.26007171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.6509174E-03 (-0.6468041E-03)
number of electron 559.9999727 magnetization
augmentation part 41.7144114 magnetization
Broyden mixing:
rms(total) = 0.11989E-01 rms(broyden)= 0.11978E-01
rms(prec ) = 0.22359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5292
3.0414 2.5144 1.1657 1.1657 0.9114 0.9528 0.9528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.09579831
-Hartree energ DENC = -77796.57633968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70587345
PAW double counting = 82779.89367680 -82383.63824827
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5287.46508297
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.25555550 eV
energy without entropy = -844.26715137 energy(sigma->0) = -844.25942079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2591455E-02 (-0.5443634E-03)
number of electron 559.9999727 magnetization
augmentation part 41.7186987 magnetization
Broyden mixing:
rms(total) = 0.13162E-01 rms(broyden)= 0.13155E-01
rms(prec ) = 0.17574E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5268
3.1290 2.5482 1.1659 1.1659 1.2964 1.1246 0.8924 0.8924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.09579831
-Hartree energ DENC = -77812.82593975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79678575
PAW double counting = 82674.76039654 -82278.45394958
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5271.36000508
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.25814696 eV
energy without entropy = -844.26974283 energy(sigma->0) = -844.26201225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4375933E-02 (-0.3638404E-03)
number of electron 559.9999727 magnetization
augmentation part 41.7174283 magnetization
Broyden mixing:
rms(total) = 0.87132E-02 rms(broyden)= 0.87015E-02
rms(prec ) = 0.11674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4898
3.2744 2.5354 1.5516 1.0760 1.0760 1.0682 0.8678 0.9795 0.9795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.09579831
-Hartree energ DENC = -77821.43891289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82101691
PAW double counting = 82743.25193667 -82346.95483824
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5262.76629052
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26252289 eV
energy without entropy = -844.27411877 energy(sigma->0) = -844.26638818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2727099E-02 (-0.6173792E-04)
number of electron 559.9999727 magnetization
augmentation part 41.7162102 magnetization
Broyden mixing:
rms(total) = 0.43697E-02 rms(broyden)= 0.43665E-02
rms(prec ) = 0.68935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6881
4.5477 2.7453 2.4106 1.1282 1.1282 1.0831 1.0831 0.9527 0.9009 0.9009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.09579831
-Hartree energ DENC = -77826.73977836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84396999
PAW double counting = 82778.19994336 -82381.90598145
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5257.48796871
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26524999 eV
energy without entropy = -844.27684587 energy(sigma->0) = -844.26911528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3652268E-02 (-0.6336856E-04)
number of electron 559.9999727 magnetization
augmentation part 41.7150477 magnetization
Broyden mixing:
rms(total) = 0.35342E-02 rms(broyden)= 0.35315E-02
rms(prec ) = 0.43463E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7258
5.4717 2.8197 2.4921 1.0880 1.0880 1.1531 1.1531 1.0091 1.0091 0.8501
0.8501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.09579831
-Hartree energ DENC = -77833.72182217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85674232
PAW double counting = 82827.40630175 -82431.11867539
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5250.51601394
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26890226 eV
energy without entropy = -844.28049814 energy(sigma->0) = -844.27276755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1010776E-02 (-0.1852276E-04)
number of electron 559.9999727 magnetization
augmentation part 41.7150068 magnetization
Broyden mixing:
rms(total) = 0.26263E-02 rms(broyden)= 0.26248E-02
rms(prec ) = 0.31731E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6891
5.7014 2.8244 2.4687 1.1839 1.1839 1.4464 1.0094 1.0094 1.0472 0.9279
0.7336 0.7336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.09579831
-Hartree energ DENC = -77835.18068288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85655469
PAW double counting = 82827.97362488 -82431.68689052
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5249.05708439
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.26991303 eV
energy without entropy = -844.28150892 energy(sigma->0) = -844.27377833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) :-0.8770998E-03 (-0.5044580E-05)
number of electron 559.9999727 magnetization
augmentation part 41.7154203 magnetization
Broyden mixing:
rms(total) = 0.18277E-02 rms(broyden)= 0.18272E-02
rms(prec ) = 0.22229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7795
6.3486 3.0398 2.4598 2.3120 0.9960 0.9960 1.1345 1.1345 1.0505 1.0505
0.8923 0.8923 0.8261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.09579831
-Hartree energ DENC = -77835.76944117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85137910
PAW double counting = 82810.90966282 -82414.62186190
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5248.46509417
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.27079013 eV
energy without entropy = -844.28238602 energy(sigma->0) = -844.27465543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2643
total energy-change (2. order) :-0.7038115E-03 (-0.3950513E-05)
number of electron 559.9999727 magnetization
augmentation part 41.7155862 magnetization
Broyden mixing:
rms(total) = 0.92774E-03 rms(broyden)= 0.92720E-03
rms(prec ) = 0.11048E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8634
7.3486 3.4804 2.6194 2.4969 1.0731 1.0731 1.1715 1.1715 1.0928 1.0928
0.8408 0.8408 0.8927 0.8927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.09579831
-Hartree energ DENC = -77836.53975596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84963541
PAW double counting = 82805.26716510 -82408.97958827
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5247.69351540
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.27149395 eV
energy without entropy = -844.28308983 energy(sigma->0) = -844.27535924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2769
total energy-change (2. order) :-0.1672496E-03 (-0.4703439E-05)
number of electron 559.9999727 magnetization
augmentation part 41.7155264 magnetization
Broyden mixing:
rms(total) = 0.75384E-03 rms(broyden)= 0.75223E-03
rms(prec ) = 0.83056E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8139
7.5195 3.6377 2.7226 2.4812 1.0463 1.0463 1.1936 1.1936 1.1171 1.1171
0.8809 0.8809 0.8427 0.7649 0.7649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.09579831
-Hartree energ DENC = -77836.76182772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85079339
PAW double counting = 82805.42174876 -82409.13398970
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5247.47295110
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.27166120 eV
energy without entropy = -844.28325708 energy(sigma->0) = -844.27552649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3540303E-04 (-0.6416694E-06)
number of electron 559.9999727 magnetization
augmentation part 41.7155631 magnetization
Broyden mixing:
rms(total) = 0.56797E-03 rms(broyden)= 0.56789E-03
rms(prec ) = 0.61910E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8033
7.5788 3.7702 2.7660 2.4410 1.4642 1.2250 1.2250 1.0013 1.0013 1.0204
1.0204 0.9242 0.9242 0.8012 0.8446 0.8446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.09579831
-Hartree energ DENC = -77836.79368276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85123180
PAW double counting = 82805.79672412 -82409.50828097
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5247.44225397
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.27169660 eV
energy without entropy = -844.28329248 energy(sigma->0) = -844.27556189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2055073E-04 (-0.1879344E-06)
number of electron 559.9999727 magnetization
augmentation part 41.7155845 magnetization
Broyden mixing:
rms(total) = 0.34400E-03 rms(broyden)= 0.34395E-03
rms(prec ) = 0.38424E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8912
7.8700 4.6336 2.9414 2.4814 2.1804 1.0291 1.0291 1.1808 1.1808 1.0461
1.0461 1.0524 0.9988 0.8709 0.8709 0.8692 0.8692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.09579831
-Hartree energ DENC = -77836.81571350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85168097
PAW double counting = 82807.33473490 -82411.04594001
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5247.42104469
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.27171715 eV
energy without entropy = -844.28331303 energy(sigma->0) = -844.27558244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1725058E-04 (-0.2842803E-06)
number of electron 559.9999727 magnetization
augmentation part 41.7155476 magnetization
Broyden mixing:
rms(total) = 0.14286E-03 rms(broyden)= 0.14261E-03
rms(prec ) = 0.16442E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8522
7.9117 4.6796 2.8633 2.5309 2.2052 1.0386 1.0386 1.3573 1.1502 1.1502
1.0961 1.0961 0.9681 0.9223 0.9223 0.8160 0.8160 0.7775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.09579831
-Hartree energ DENC = -77836.85905078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85274901
PAW double counting = 82808.24736983 -82411.95820520
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5247.37916245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.27173440 eV
energy without entropy = -844.28333028 energy(sigma->0) = -844.27559969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1945940E-05 (-0.6272712E-07)
number of electron 559.9999727 magnetization
augmentation part 41.7155476 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45885.09579831
-Hartree energ DENC = -77836.88019521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85292837
PAW double counting = 82808.42443235 -82412.13544238
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5247.35802466
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.27173635 eV
energy without entropy = -844.28333223 energy(sigma->0) = -844.27560164
--------------------------------------------------------------------------------------------------------
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 -90.2424 2 -90.2579 3 -90.1726 4 -89.9500 5 -89.9781
6 -90.1981 7 -90.2641 8 -90.1190 9 -90.1987 10 -89.7076
11 -89.9217 12 -90.3508 13 -90.1851 14 -90.1918 15 -90.3977
16 -90.2387 17 -91.1556 18 -89.9670 19 -90.3219 20 -90.1697
21 -90.4034 22 -90.1824 23 -90.1307 24 -90.6173 25 -89.9445
26 -90.5065 27 -90.1637 28 -91.1495 29 -90.7520 30 -90.7077
31 -90.7173 32 -75.4454 33 -76.2345 34 -76.1186 35 -75.9171
36 -76.4618 37 -76.0476 38 -76.1107 39 -75.6463 40 -76.0492
41 -76.1468 42 -76.0557 43 -75.6061 44 -76.1418 45 -76.2541
46 -76.1438 47 -76.7365 48 -75.4744 49 -75.8986 50 -76.0695
51 -75.9569 52 -76.4275 53 -76.1410 54 -76.1268 55 -76.1181
56 -76.0359 57 -76.2450 58 -76.0351 59 -76.2603 60 -76.0642
61 -76.0223 62 -76.5155 63 -75.4771 64 -76.4466 65 -76.1022
66 -76.8804 67 -76.5180 68 -76.3623 69 -76.0827 70 -76.5357
71 -76.0588 72 -76.2947 73 -76.0436 74 -76.4778 75 -76.2210
76 -76.7628 77 -76.2406 78 -76.3414 79 -75.5053 80 -76.0413
81 -76.0581 82 -76.4795 83 -76.5000 84 -76.1761 85 -76.1258
86 -76.8985 87 -76.0345 88 -76.4588 89 -76.0255 90 -76.4137
91 -76.1267 92 -76.3016 93 -76.1389 94 -75.3371 95 -76.7985
96 -76.5213 97 -76.2864 98 -76.3206 99 -75.8655 100 -77.1474
101 -74.5721 102 -38.9339 103 -40.6761 104 -38.9695 105 -40.6264
106 -38.9510 107 -40.7295 108 -38.9814 109 -40.7083 110 -40.4480
111 -40.2671 112 -40.5542 113 -40.2188 114 -40.0490 115 -42.2520
116 -40.9652 117 -37.7435
E-fermi : -1.0796 XC(G=0): -6.1524 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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263 -2.9750 2.00000
264 -2.9465 2.00000
265 -2.9356 2.00000
266 -2.8504 2.00000
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270 -2.7140 2.00000
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272 -2.6218 2.00000
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274 -2.5310 2.00000
275 -2.4961 2.00000
276 -2.4558 2.00000
277 -2.4226 2.00000
278 -2.3685 2.00000
279 -1.9195 2.00000
280 -1.2480 2.00007
281 2.5473 -0.00000
282 3.1267 -0.00000
283 3.5745 -0.00000
284 3.8642 -0.00000
285 4.3063 0.00000
286 4.4350 0.00000
287 4.4465 0.00000
288 4.4986 0.00000
289 4.5722 0.00000
290 4.6336 0.00000
291 4.8099 0.00000
292 4.8787 0.00000
293 5.1057 0.00000
294 5.1570 0.00000
295 5.2215 0.00000
296 5.2628 0.00000
297 5.3326 0.00000
298 5.3793 0.00000
299 5.4396 0.00000
300 5.4764 0.00000
301 5.5441 0.00000
302 5.5910 0.00000
303 5.6992 0.00000
304 5.7834 0.00000
305 5.8353 0.00000
306 5.8870 0.00000
307 5.9445 0.00000
308 5.9740 0.00000
309 6.0718 0.00000
310 6.1126 0.00000
311 6.2060 0.00000
312 6.2417 0.00000
313 6.2533 0.00000
314 6.3038 0.00000
315 6.3515 0.00000
316 6.3607 0.00000
317 6.3951 0.00000
318 6.4202 0.00000
319 6.4497 0.00000
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323 6.6029 0.00000
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332 6.8709 0.00000
333 6.8906 0.00000
334 6.9078 0.00000
335 6.9510 0.00000
336 6.9572 0.00000
337 6.9849 0.00000
338 7.0546 0.00000
339 7.0844 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -22.2770 2.00000
3 -21.8796 2.00000
4 -21.7411 2.00000
5 -21.6433 2.00000
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338 7.0401 0.00000
339 7.0855 0.00000
--------------------------------------------------------------------------------------------------------
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
19.202 26.796 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002
26.796 37.397 -0.003 -0.001 -0.002 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.986 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.986 -0.000
-0.001 -0.002 0.000 -0.000 4.282 0.000 -0.000 7.986
-0.004 -0.005 7.986 -0.000 0.000 14.904 -0.001 0.000
-0.001 -0.002 -0.000 7.986 -0.000 -0.001 14.903 -0.001
-0.002 -0.003 0.000 -0.000 7.986 0.000 -0.001 14.903
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.013 0.075 -0.082 -0.007 -0.033
-7.078 3.882 -0.118 -0.008 -0.042 0.047 0.004 0.019
0.200 -0.118 5.979 0.058 -0.119 -1.968 -0.015 0.046
0.013 -0.008 0.058 6.440 0.022 -0.015 -2.147 -0.010
0.075 -0.042 -0.119 0.022 5.976 0.046 -0.010 -1.965
-0.082 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.018
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-0.033 0.019 0.046 -0.010 -1.965 -0.018 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 57490.52174 57494.24880-69099.86341 -40.62476 396.54272 -132.67617
Hartree 67483.24114 67214.38600-56860.66844 16.88953 435.80566 -107.49047
E(xc) -2611.01479 -2609.61466 -2611.35830 0.49400 -0.26569 -0.19358
Local ************************118056.35696 27.87147 -854.13975 219.86328
n-local -804.06326 -795.23582 -776.26510 -8.12293 -3.75200 1.08183
augment 335.66210 332.29073 329.82227 0.90776 1.85935 1.14995
Kinetic 10534.41973 10478.88515 10439.65528 11.80442 28.94135 15.65144
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.7569930 -21.6279799 -38.7235348 9.2194886 4.9916340 -2.6137121
in kB -10.6286008 -15.5773717 -27.8903021 6.6402596 3.5951826 -1.8825043
external PRESSURE = -18.0320915 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
-----------------------------------------------------------------------------------------------
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0.941E+02 -.152E+03 -.704E+03 -.109E+03 0.175E+03 0.677E+03 0.145E+02 -.230E+02 0.267E+02 0.387E-04 0.369E-03 0.915E-03
-.223E+02 -.229E+02 -.935E+03 -.496E+01 0.276E+02 0.958E+03 0.250E+02 -.381E+01 -.195E+02 -.252E-03 0.154E-03 0.104E-02
0.108E+03 -.103E+03 -.660E+03 -.144E+03 0.125E+03 0.676E+03 0.258E+02 -.166E+02 -.208E+02 -.613E-03 0.376E-03 0.114E-02
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.534E+00 -.354E-04 -.117E-03 -.599E-04
-.436E+02 -.177E+02 0.210E+03 0.474E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.261E-04 -.843E-05 -.184E-03
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 -.240E-04 -.594E-04 -.125E-04
-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.258E-04 0.910E-04 -.226E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.260E-04 -.115E-03 -.281E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.581E-04 -.279E-04 -.122E-03
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.473E-04 -.835E-04 0.261E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.526E-04 0.110E-03 -.162E-03
-.339E+02 0.381E+02 -.268E+02 0.398E+02 -.410E+02 0.223E+02 -.577E+01 0.294E+01 0.444E+01 0.734E-04 -.803E-04 -.575E-04
0.460E+02 0.540E+02 -.965E+02 -.518E+02 -.586E+02 0.932E+02 0.581E+01 0.460E+01 0.335E+01 0.589E-04 -.267E-04 0.880E-04
0.477E+02 -.762E+02 -.145E+03 -.527E+02 0.828E+02 0.145E+03 0.499E+01 -.662E+01 0.538E+00 -.484E-04 -.385E-04 0.120E-03
-.263E+02 0.752E+02 -.163E+03 0.289E+02 -.830E+02 0.164E+03 -.257E+01 0.775E+01 -.524E+00 0.383E-04 0.821E-04 0.205E-03
0.285E+02 -.241E+01 -.205E+03 -.321E+02 -.196E+00 0.212E+03 0.366E+01 0.259E+01 -.699E+01 0.582E-04 0.618E-04 0.175E-03
-.939E+02 -.181E+01 -.174E+03 0.107E+03 0.222E+01 0.179E+03 -.974E+01 -.215E+00 -.379E+01 -.735E-04 0.471E-04 0.760E-04
-.655E+02 0.309E+02 -.137E+03 0.824E+02 -.405E+02 0.140E+03 -.101E+02 0.565E+01 -.366E+01 -.118E-03 0.458E-04 0.935E-04
0.415E+02 -.340E+02 -.883E+02 -.396E+02 0.330E+02 0.898E+02 0.179E+01 -.804E+00 0.307E+01 -.537E-04 0.562E-04 0.220E-03
-----------------------------------------------------------------------------------------------
-.113E+03 -.357E+02 0.102E+03 -.185E-12 -.149E-12 0.280E-11 0.113E+03 0.358E+02 -.102E+03 -.892E-03 0.183E-02 0.203E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.010819 0.080024 0.106648
3.64319 1.18663 7.19093 -0.078525 -0.051252 -0.041867
2.95154 0.85706 14.26143 0.035630 -0.028996 -0.089471
0.98016 3.85214 3.50165 -0.003019 -0.025993 0.005482
0.91191 3.70066 10.83196 -0.044893 0.527830 -0.566262
3.42637 3.59238 5.35134 -0.005663 0.013620 -0.046794
3.36515 3.36121 12.56106 -0.021982 0.151274 0.174552
1.25716 6.12920 8.94385 -0.108208 -0.231923 0.272104
3.70061 6.06168 7.17946 -0.040150 -0.000180 0.078027
3.17817 5.75085 14.44695 0.775085 -0.186296 0.630986
1.10768 8.70983 3.42919 -0.003111 -0.006199 -0.005959
0.86185 8.51466 10.85531 0.371062 -0.168616 -0.014061
3.50580 8.47334 5.34819 -0.024887 -0.027732 -0.050705
3.37323 8.17465 12.62956 0.036083 -0.112027 0.087644
6.08976 1.66641 9.05526 0.030100 -0.039548 -0.198226
8.47391 0.94253 7.21552 0.080632 -0.031274 -0.076550
7.93596 1.17900 14.44948 0.008312 -0.041005 -0.087862
5.81565 3.57445 3.47499 0.048695 -0.009495 0.023936
5.84833 4.11701 10.79491 -0.292813 0.849770 -0.165433
8.25403 3.36542 5.37144 0.012913 0.058367 -0.053278
8.17620 3.43440 12.55567 0.025295 0.007777 -0.043507
6.16166 6.59339 9.01815 -0.060118 -0.078011 0.138463
8.53625 5.87040 7.14229 0.066886 0.025926 0.055431
7.95523 6.38084 15.23357 0.199162 0.211392 -0.148709
5.88685 8.45173 3.45303 0.039903 0.003826 0.034803
5.75108 8.99104 10.84739 0.339231 -0.673486 0.592970
8.35242 8.26439 5.29994 0.010055 0.008894 -0.076278
8.20338 8.33017 12.75836 0.013276 0.006980 -0.070572
9.40084 3.76024 15.25812 0.172676 -0.037816 -0.131944
5.30032 2.11910 15.19491 -0.201371 -0.274118 -0.235640
5.61898 4.96507 16.36946 -4.482518 1.277360 -5.108316
0.69799 0.14651 2.41642 -0.013679 -0.012632 0.008081
0.79461 0.27824 10.26788 -0.118760 0.009681 -0.073180
2.93808 2.34424 6.28344 0.006048 0.016012 0.017835
2.90691 1.81485 12.93342 0.015483 -0.073675 -0.021429
1.50512 2.61629 2.51596 0.003890 0.034306 -0.001151
1.52236 2.69321 9.71735 -0.029373 -0.183184 -0.094783
4.07524 4.76882 6.27120 0.020332 -0.079321 -0.025662
3.50306 4.25053 13.93068 -0.057725 -0.332387 -0.331999
4.53334 3.00847 4.30796 0.042012 -0.020480 -0.007601
4.37021 3.65170 11.25589 -0.444517 -0.705293 1.140355
2.17067 4.24195 4.54961 -0.047623 0.021329 0.001243
1.94137 3.96788 12.02103 -0.059106 -0.005614 -0.057498
2.60550 0.68284 8.34240 0.035202 -0.005395 -0.033237
1.48481 0.66612 14.94241 -0.065958 0.007747 0.041651
0.13701 1.40821 7.86991 -0.047846 0.024833 -0.044514
8.74688 2.22886 15.42768 -0.039705 0.052321 0.063448
0.49536 5.06854 2.56549 -0.007309 -0.013182 0.010318
0.69133 5.13438 10.09884 -0.298092 0.187023 -0.506065
3.00486 7.23003 6.27931 -0.013673 0.059205 -0.025279
3.69456 6.70331 13.21992 -0.032982 0.138890 -0.184608
1.61609 7.42942 2.49391 0.005801 -0.000148 0.010661
1.40408 7.58213 9.65039 -0.036334 0.126213 0.022426
4.11017 9.66701 6.28089 0.019873 -0.033369 0.007042
3.67728 9.20764 13.84986 -0.001933 0.054876 -0.003361
4.64460 7.88531 4.34328 0.022088 0.004019 0.014526
4.28641 8.47814 11.32577 0.237803 0.043707 -0.138594
2.27596 9.10900 4.49739 -0.022205 0.025162 0.016565
1.82567 8.40516 12.16870 -0.070931 0.023855 -0.040947
2.70045 5.62431 8.39224 0.074552 0.021002 -0.089179
0.28041 6.25708 7.65577 -0.023895 0.063679 -0.098920
8.94192 5.21267 15.91367 0.029342 -0.103407 0.240992
5.43753 9.62382 2.44379 0.010573 -0.007997 0.000199
5.60880 0.78033 10.33861 0.076653 -0.044905 0.243389
7.96584 1.89758 6.00423 -0.028277 0.032534 0.022971
7.65329 1.95352 13.02994 0.020193 -0.008222 0.023294
6.33914 2.30596 2.53196 -0.010013 0.020668 -0.005971
6.42018 3.16217 9.60558 0.088941 -0.062557 0.180805
8.56655 4.33340 6.63840 -0.013735 -0.096425 -0.049724
9.01163 4.15868 13.72490 -0.024161 -0.017081 -0.028467
9.50238 3.20729 4.35038 0.058982 -0.030079 -0.014852
9.22310 3.17975 11.40751 1.080596 -0.335119 -1.734625
6.98005 3.94776 4.55312 -0.052846 0.013324 -0.004561
6.88309 4.23761 12.05006 0.012111 0.014358 0.005305
7.39455 0.94838 8.42524 -0.087065 0.022690 0.068085
6.50568 0.96645 15.24070 0.021872 0.018894 0.058397
4.95317 1.81032 7.91203 0.070183 0.014190 0.076392
3.83744 1.48596 15.50116 0.048005 0.031224 0.069429
5.40081 4.76328 2.47208 -0.007520 0.002065 -0.023426
5.72889 5.64051 10.25825 -0.179949 0.057769 -0.338722
8.05086 6.77733 5.88571 -0.035308 0.048603 -0.010934
8.18893 6.98703 13.70885 -0.004526 0.005975 -0.027453
6.37924 7.16884 2.51406 0.012743 0.012032 0.000885
6.31915 8.09314 9.62248 -0.009231 0.118331 -0.065976
8.66875 9.20291 6.59193 0.009399 -0.031811 0.003311
8.64284 9.52503 13.90811 -0.009936 0.045837 0.040911
9.59971 8.13111 4.27945 0.070568 -0.025672 0.003060
9.12757 8.07245 11.38136 -0.732173 0.400537 1.690723
7.08244 8.86113 4.48485 -0.061204 0.038481 -0.017600
6.75908 8.82386 12.15982 0.003947 0.001232 0.005010
7.56425 6.05952 8.42406 -0.014830 -0.009175 -0.019029
6.50476 5.65468 15.21234 0.255686 0.133088 -0.653965
5.06937 6.63853 7.82524 0.003327 0.019171 -0.060791
3.99215 5.79691 15.87640 2.535348 -1.135330 1.468740
5.56184 3.37161 16.18304 -0.095259 -1.001689 -0.198558
5.25753 2.56217 13.60503 0.001647 0.053201 -0.035400
8.06140 7.56857 16.35556 0.004432 0.013058 0.055127
1.17755 3.57666 15.79552 -0.056448 0.008428 0.017516
1.65646 6.26056 14.74261 -0.159081 0.103254 -0.060119
6.15170 5.19877 17.76680 -2.293759 0.948068 3.063516
3.73404 6.63395 18.65551 -10.434786 5.810396 -4.539339
1.00570 1.09031 2.51267 0.003135 -0.017580 -0.009875
1.94674 2.90037 1.69924 0.007614 -0.015515 0.000407
0.93543 5.96285 2.56643 0.010058 0.010455 -0.007736
2.04724 7.67811 1.65985 0.000382 -0.015610 0.007343
5.77267 0.81621 2.53088 0.002446 -0.017146 -0.024106
6.71537 2.57148 1.67677 0.000436 -0.012547 0.009717
5.77530 5.68547 2.53725 0.012941 0.017617 -0.006497
6.76885 7.42156 1.66092 0.004052 -0.017945 0.011292
5.99134 2.18460 13.07203 0.048619 -0.020481 -0.031906
0.79981 0.11398 14.51648 0.013903 0.001811 -0.000848
7.46774 8.33217 16.26268 0.003232 0.006471 0.010436
1.46281 2.64191 15.84457 0.020642 -0.009050 -0.001377
1.24873 5.94319 15.56654 0.014620 -0.019344 0.062436
7.00590 5.21436 18.07855 3.303090 0.192051 1.220808
4.46362 6.22213 18.86785 6.826828 -3.958208 0.218858
3.22688 6.84659 17.57489 3.663566 -1.851173 4.526751
-----------------------------------------------------------------------------------
total drift: 0.083502 0.080222 0.011667
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -844.2717363460 eV
energy without entropy= -844.2833322283 energy(sigma->0) = -844.27560164
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.984 0.501 2.115
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.606 0.926 0.472 2.004
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.627 0.979 0.500 2.106
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.516 2.117
13 0.619 0.975 0.508 2.102
14 0.624 0.988 0.518 2.129
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 2.049
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.950 0.475 2.046
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 0.601 0.898 0.438 1.936
29 0.624 0.960 0.478 2.061
30 0.627 0.975 0.493 2.094
31 0.627 0.984 0.514 2.126
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.978 0.006 4.220
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.238 2.999 0.006 4.242
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 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 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 1.236 2.991 0.006 4.232
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 2.987 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.233 3.000 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.232
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.239
62 1.240 2.957 0.006 4.203
63 1.239 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 1.242 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.997 0.006 4.241
75 1.232 3.005 0.005 4.241
76 1.241 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.243 2.970 0.008 4.220
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.973 0.005 4.207
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 1.233 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.241 2.996 0.007 4.244
93 1.231 3.007 0.005 4.242
94 1.240 2.897 0.005 4.142
95 1.233 3.007 0.005 4.245
96 1.244 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 1.244 2.962 0.011 4.216
100 1.231 3.079 0.011 4.321
101 1.232 2.949 0.012 4.193
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 0.159
113 0.148 0.006 0.000 0.154
114 0.152 0.006 0.000 0.158
115 0.168 0.008 0.001 0.177
116 0.191 0.010 0.001 0.202
117 0.100 0.002 0.000 0.102
--------------------------------------------------
tot 108.12 239.46 16.17 363.74
total amount of memory used by VASP MPI-rank0 426135. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12069. 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): 1031.534
User time (sec): 834.991
System time (sec): 196.543
Elapsed time (sec): 1033.017
Maximum memory used (kb): 942752.
Average memory used (kb): N/A
Minor page faults: 287677
Major page faults: 0
Voluntary context switches: 23881