iterations/neb0_image02_iter27_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 04:29:44
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 0.088 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 1.65 41 1.68
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 0.334 0.589 0.619- 39 1.62 99 1.63 51 1.65 94 1.69
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 0.346 0.838 0.539- 51 1.62 55 1.62 57 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 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 0.818 0.656 0.650- 92 1.62 97 1.64 82 1.65 62 1.68
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.856 0.544- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.543 0.215 0.648- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.570 0.512 0.695- 92 1.63 94 1.64 95 1.64 100 1.66
32 0.072 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.029 0.438- 12 1.62 1 1.63
34 0.302 0.241 0.268- 2 1.63 6 1.63
35 0.300 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 0.359 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 1.68
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 0.069 0.638- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.897 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 0.381 0.688 0.566- 14 1.62 10 1.65
52 0.166 0.762 0.106- 105 0.97 11 1.67
53 0.144 0.778 0.412- 12 1.62 8 1.62
54 0.422 0.992 0.268- 2 1.63 13 1.63
55 0.377 0.945 0.591- 3 1.62 14 1.62
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 26 1.62 14 1.63
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.187 0.863 0.520- 14 1.63 12 1.64
60 0.277 0.577 0.358- 8 1.63 9 1.63
61 0.029 0.642 0.327- 23 1.62 8 1.62
62 0.920 0.536 0.680- 29 1.67 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 0.785 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 0.924 0.428 0.586- 21 1.61 29 1.63
71 0.975 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.716 0.405 0.194- 20 1.62 18 1.63
74 0.706 0.435 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.651- 17 1.65 30 1.67
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.151 0.662- 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 0.841 0.718 0.585- 28 1.65 24 1.65
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.944 0.281- 16 1.62 27 1.63
86 0.887 0.978 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 1.68
89 0.727 0.909 0.191- 27 1.62 25 1.63
90 0.693 0.906 0.519- 28 1.64 26 1.66
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.670 0.579 0.647- 24 1.62 31 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.424 0.586 0.680- 31 1.64 10 1.69
95 0.568 0.344 0.690- 30 1.61 31 1.64
96 0.540 0.264 0.581- 110 0.98 30 1.65
97 0.828 0.777 0.698- 112 0.97 24 1.64
98 0.121 0.366 0.674- 113 0.98 29 1.62
99 0.177 0.643 0.631- 114 0.97 10 1.63
100 0.628 0.534 0.762- 115 0.99 31 1.66
101 0.377 0.683 0.795- 117 0.94 116 0.99
102 0.103 0.112 0.107- 32 1.00
103 0.200 0.298 0.073- 36 0.97
104 0.096 0.612 0.110- 48 1.00
105 0.210 0.788 0.071- 52 0.97
106 0.592 0.084 0.108- 63 1.00
107 0.689 0.264 0.072- 67 0.97
108 0.593 0.583 0.108- 79 1.00
109 0.695 0.762 0.071- 83 0.97
110 0.615 0.225 0.558- 96 0.98
111 0.081 0.012 0.619- 45 0.98
112 0.767 0.856 0.695- 97 0.97
113 0.150 0.270 0.676- 98 0.98
114 0.126 0.611 0.664- 99 0.97
115 0.728 0.533 0.768- 100 0.99
116 0.465 0.632 0.797- 101 0.99
117 0.366 0.685 0.755- 101 0.94
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
0.302335910 0.087584900 0.608534090
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345239460 0.345404780 0.536320440
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.333767080 0.588787350 0.619097780
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.346215130 0.838201130 0.539295740
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814178210 0.121189360 0.616739940
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.838890600 0.352603900 0.535812240
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.818074130 0.655781270 0.650105040
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.841901250 0.855598930 0.544421060
0.965547480 0.386156130 0.651003720
0.542915650 0.215248590 0.648333230
0.570245410 0.511655770 0.695429010
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299517520 0.186160910 0.551867850
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.359326160 0.435585030 0.594927440
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.198827220 0.406998350 0.513315520
0.267386660 0.070075480 0.356091680
0.151415210 0.069471460 0.637659250
0.014060210 0.144516440 0.335923740
0.896804990 0.229687150 0.658525760
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.380721230 0.687893890 0.565643750
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376848630 0.944600150 0.591159040
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187363460 0.862574220 0.519539540
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.919868010 0.535912320 0.679774320
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785350740 0.200629270 0.556066930
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.923957040 0.427540760 0.585805050
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706226490 0.435280690 0.514362750
0.758857240 0.097326340 0.359627710
0.667600520 0.098063320 0.650506480
0.508313220 0.185781620 0.337721450
0.393343100 0.150521760 0.661750160
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.840651880 0.717883700 0.585066720
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.887167370 0.977930020 0.593559080
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693431520 0.905882300 0.519109840
0.776272950 0.621851440 0.359577360
0.670282860 0.579411990 0.647308770
0.520238550 0.681272050 0.334016810
0.424089530 0.585894200 0.680477700
0.567628840 0.344202100 0.690167570
0.540089130 0.263902840 0.580890740
0.827815100 0.777101120 0.698220680
0.121309300 0.366467620 0.673836530
0.177426940 0.642831680 0.630707950
0.627996560 0.534398080 0.761502700
0.376747580 0.683299880 0.794756880
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
0.615324320 0.225101380 0.558155650
0.081466580 0.012403710 0.619449750
0.767260770 0.855774140 0.694515440
0.149992610 0.270436960 0.675895130
0.125980080 0.610903360 0.663742950
0.727951370 0.532960060 0.767854360
0.464552340 0.631747910 0.796926420
0.366030280 0.684619650 0.755007360
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
0.30233591 0.08758490 0.60853409
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34523946 0.34540478 0.53632044
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33376708 0.58878735 0.61909778
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34621513 0.83820113 0.53929574
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81417821 0.12118936 0.61673994
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83889060 0.35260390 0.53581224
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81807413 0.65578127 0.65010504
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84190125 0.85559893 0.54442106
0.96554748 0.38615613 0.65100372
0.54291565 0.21524859 0.64833323
0.57024541 0.51165577 0.69542901
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29951752 0.18616091 0.55186785
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.35932616 0.43558503 0.59492744
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19882722 0.40699835 0.51331552
0.26738666 0.07007548 0.35609168
0.15141521 0.06947146 0.63765925
0.01406021 0.14451644 0.33592374
0.89680499 0.22968715 0.65852576
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38072123 0.68789389 0.56564375
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37684863 0.94460015 0.59115904
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18736346 0.86257422 0.51953954
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.91986801 0.53591232 0.67977432
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78535074 0.20062927 0.55606693
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92395704 0.42754076 0.58580505
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70622649 0.43528069 0.51436275
0.75885724 0.09732634 0.35962771
0.66760052 0.09806332 0.65050648
0.50831322 0.18578162 0.33772145
0.39334310 0.15052176 0.66175016
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84065188 0.71788370 0.58506672
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88716737 0.97793002 0.59355908
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69343152 0.90588230 0.51910984
0.77627295 0.62185144 0.35957736
0.67028286 0.57941199 0.64730877
0.52023855 0.68127205 0.33401681
0.42408953 0.58589420 0.68047770
0.56762884 0.34420210 0.69016757
0.54008913 0.26390284 0.58089074
0.82781510 0.77710112 0.69822068
0.12130930 0.36646762 0.67383653
0.17742694 0.64283168 0.63070795
0.62799656 0.53439808 0.76150270
0.37674758 0.68329988 0.79475688
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
0.61532432 0.22510138 0.55815565
0.08146658 0.01240371 0.61944975
0.76726077 0.85577414 0.69451544
0.14999261 0.27043696 0.67589513
0.12598008 0.61090336 0.66374295
0.72795137 0.53296006 0.76785436
0.46455234 0.63174791 0.79692642
0.36603028 0.68461965 0.75500736
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.94605785 0.85345529 14.25654193
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36412377 3.36573471 12.56474365
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.25233323 5.73733235 14.50402468
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.37363102 8.16770004 12.63444802
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93361302 1.18090790 14.44878596
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17441845 3.43588523 12.55283770
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.97157611 6.39014254 15.23045284
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20375519 8.33722977 12.75452238
9.40860362 3.76282890 15.25150683
5.29034383 2.09745114 15.18894345
5.55665375 4.98573755 16.29228831
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91859456 1.81401148 12.92898339
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.50138909 4.24447992 13.93776969
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93743606 3.96592216 12.02579174
2.60550118 0.68283790 8.34240193
1.47543826 0.67695214 14.93887686
0.13700719 1.40821444 7.86991389
8.73875480 2.23814509 15.42773078
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.70986950 6.70305819 13.25172077
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67213364 9.20448613 13.84948482
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82572951 8.40519922 12.17160609
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.96348825 5.22210114 15.92553524
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65270892 1.95499581 13.02735809
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00333306 4.16609398 13.72405325
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88169691 4.24151433 12.05032591
7.39454778 0.94837900 8.42524291
6.50531310 0.95556037 15.23985765
4.95316668 1.81031556 7.91203006
3.83286104 1.46673220 15.50327099
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.19158093 6.99528850 13.70675589
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64484275 9.52926305 13.90571219
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75701863 8.82720701 12.16153922
7.56425203 6.05951942 8.42406333
6.53145068 5.64597584 15.16494272
5.06937091 6.63853286 7.82523894
4.13246409 5.70914057 15.94201380
5.53115706 3.35401541 16.16902498
5.26280131 2.57155372 13.60892237
8.06649524 7.57232199 16.35769066
1.18207664 3.57097776 15.78642660
1.72890488 6.26395760 14.77602403
6.11939944 5.20734590 17.84024157
3.67114898 6.65829269 18.61930986
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
5.99591708 2.19345988 13.07629196
0.79383642 0.12086572 14.51227052
7.47643447 8.33893707 16.27088548
1.46157599 2.63522428 15.83465482
1.22759021 5.95283783 15.54995743
7.09339109 5.19333337 17.98904623
4.52674666 6.15595379 18.67013715
3.56671618 6.67115295 17.68807083
--------------------------------------------------------------------------------------------------------
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 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. 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 1347
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) : 0.4232053E+04 (-0.2386467E+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 = 45857.67266005
-Hartree energ DENC = -75962.90128637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86244371
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00965905
eigenvalues EBANDS = -1935.63144505
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.05262969 eV
energy without entropy = 4232.06228875 energy(sigma->0) = 4232.05584938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4661526E+04 (-0.4560286E+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 = 45857.67266005
-Hartree energ DENC = -75962.90128637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86244371
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01563147
eigenvalues EBANDS = -6597.18276024
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.47339497 eV
energy without entropy = -429.48902644 energy(sigma->0) = -429.47860546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5137042E+03 (-0.5115018E+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 = 45857.67266005
-Hartree energ DENC = -75962.90128637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86244371
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01804709
eigenvalues EBANDS = -7110.88935138
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.17757050 eV
energy without entropy = -943.19561759 energy(sigma->0) = -943.18358620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1227541E+02 (-0.1222972E+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 = 45857.67266005
-Hartree energ DENC = -75962.90128637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86244371
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01744060
eigenvalues EBANDS = -7123.16415943
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.45298504 eV
energy without entropy = -955.47042564 energy(sigma->0) = -955.45879857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4041439E+00 (-0.4035881E+00)
number of electron 559.9999561 magnetization
augmentation part 51.8918472 magnetization
Broyden mixing:
rms(total) = 0.81242E+01 rms(broyden)= 0.81186E+01
rms(prec ) = 0.84359E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.67266005
-Hartree energ DENC = -75962.90128637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86244371
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01726076
eigenvalues EBANDS = -7123.56812354
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.85712898 eV
energy without entropy = -955.87438974 energy(sigma->0) = -955.86288257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081214E+03 (-0.4710464E+02)
number of electron 559.9999635 magnetization
augmentation part 42.2475224 magnetization
Broyden mixing:
rms(total) = 0.37648E+01 rms(broyden)= 0.37625E+01
rms(prec ) = 0.37975E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
1.1343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.67266005
-Hartree energ DENC = -77267.81880146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.84373975
PAW double counting = 45903.79837981 -45507.16425168
entropy T*S EENTRO = 0.01159622
eigenvalues EBANDS = -5770.79623524
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.73574155 eV
energy without entropy = -847.74733777 energy(sigma->0) = -847.73960696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4684706E+00 (-0.1442769E+01)
number of electron 559.9999638 magnetization
augmentation part 41.5670827 magnetization
Broyden mixing:
rms(total) = 0.14613E+01 rms(broyden)= 0.14611E+01
rms(prec ) = 0.14893E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
1.2781 1.2781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.67266005
-Hartree energ DENC = -77474.70698945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.99044816
PAW double counting = 65555.48020999 -65158.51419420
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5574.91817234
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.26727094 eV
energy without entropy = -847.27886679 energy(sigma->0) = -847.27113622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3313161E+00 (-0.9632551E-01)
number of electron 559.9999637 magnetization
augmentation part 41.7808063 magnetization
Broyden mixing:
rms(total) = 0.59425E+00 rms(broyden)= 0.59423E+00
rms(prec ) = 0.61143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5593
1.0867 1.0867 2.5046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.67266005
-Hartree energ DENC = -77570.34342460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.95215673
PAW double counting = 75574.29918212 -75177.38739949
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5482.85789648
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93595484 eV
energy without entropy = -846.94755068 energy(sigma->0) = -846.93982012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4317501E-01 (-0.4104383E-01)
number of electron 559.9999637 magnetization
augmentation part 41.7058818 magnetization
Broyden mixing:
rms(total) = 0.85719E-01 rms(broyden)= 0.85675E-01
rms(prec ) = 0.95947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5005
2.5191 1.0377 1.0377 1.4076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.67266005
-Hartree energ DENC = -77693.55898661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.88013934
PAW double counting = 83435.17537888 -83038.83974565
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5364.95099267
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89277982 eV
energy without entropy = -846.90437567 energy(sigma->0) = -846.89664511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.7167766E-02 (-0.7151963E-02)
number of electron 559.9999637 magnetization
augmentation part 41.6626068 magnetization
Broyden mixing:
rms(total) = 0.59389E-01 rms(broyden)= 0.59360E-01
rms(prec ) = 0.67352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3842
2.5524 1.6670 1.0274 1.0274 0.6469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.67266005
-Hartree energ DENC = -77715.89265299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41479489
PAW double counting = 82977.73791549 -82581.36549009
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5343.19594177
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89994759 eV
energy without entropy = -846.91154344 energy(sigma->0) = -846.90381287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1828815E-03 (-0.6569486E-03)
number of electron 559.9999637 magnetization
augmentation part 41.6761065 magnetization
Broyden mixing:
rms(total) = 0.33723E-01 rms(broyden)= 0.33720E-01
rms(prec ) = 0.42278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4718
2.5018 2.2420 1.0312 1.0312 1.0121 1.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.67266005
-Hartree energ DENC = -77726.24809897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51934206
PAW double counting = 82768.74205213 -82372.28895894
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5333.02589363
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90013047 eV
energy without entropy = -846.91172632 energy(sigma->0) = -846.90399575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1642937E-02 (-0.6839722E-03)
number of electron 559.9999637 magnetization
augmentation part 41.6766340 magnetization
Broyden mixing:
rms(total) = 0.11700E-01 rms(broyden)= 0.11689E-01
rms(prec ) = 0.20608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4999
2.9417 2.5216 1.1438 1.1438 0.8954 0.9265 0.9265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.67266005
-Hartree energ DENC = -77742.57712388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65815812
PAW double counting = 82450.66680340 -82054.14869468
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5316.90234325
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90177341 eV
energy without entropy = -846.91336926 energy(sigma->0) = -846.90563869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3461954E-02 (-0.4228717E-03)
number of electron 559.9999637 magnetization
augmentation part 41.6817278 magnetization
Broyden mixing:
rms(total) = 0.13259E-01 rms(broyden)= 0.13253E-01
rms(prec ) = 0.17356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5006
3.1058 2.5431 1.1509 1.1509 1.1402 1.1402 0.8870 0.8870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.67266005
-Hartree energ DENC = -77754.74319662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72842316
PAW double counting = 82350.43649310 -81953.86978788
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5304.85859401
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90523536 eV
energy without entropy = -846.91683121 energy(sigma->0) = -846.90910065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4034389E-02 (-0.2827322E-03)
number of electron 559.9999637 magnetization
augmentation part 41.6812929 magnetization
Broyden mixing:
rms(total) = 0.92651E-02 rms(broyden)= 0.92569E-02
rms(prec ) = 0.12118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5867
3.4731 2.4611 2.1280 1.1277 1.1277 0.9017 1.0319 1.0145 1.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.67266005
-Hartree energ DENC = -77761.81038646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75359938
PAW double counting = 82398.87004004 -82002.30203617
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5297.82191344
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90926975 eV
energy without entropy = -846.92086560 energy(sigma->0) = -846.91313504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4676317E-02 (-0.1130685E-03)
number of electron 559.9999637 magnetization
augmentation part 41.6793525 magnetization
Broyden mixing:
rms(total) = 0.34281E-02 rms(broyden)= 0.34221E-02
rms(prec ) = 0.53435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7024
4.7441 2.7612 2.4916 1.0791 1.0791 1.0801 1.0801 0.9135 0.9135 0.8821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.67266005
-Hartree energ DENC = -77769.93413886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78798446
PAW double counting = 82490.61167754 -82094.05044857
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5289.73044753
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91394607 eV
energy without entropy = -846.92554192 energy(sigma->0) = -846.91781135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2328663E-02 (-0.4275701E-04)
number of electron 559.9999637 magnetization
augmentation part 41.6781287 magnetization
Broyden mixing:
rms(total) = 0.36138E-02 rms(broyden)= 0.36124E-02
rms(prec ) = 0.42922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7144
5.3174 2.8258 2.4707 1.0263 1.0263 1.2150 1.0259 1.0259 1.1134 0.9449
0.8663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.67266005
-Hartree energ DENC = -77774.17223821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79276125
PAW double counting = 82511.69977860 -82115.14296780
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.49503546
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91627473 eV
energy without entropy = -846.92787058 energy(sigma->0) = -846.92014002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1069913E-02 (-0.1952480E-04)
number of electron 559.9999637 magnetization
augmentation part 41.6781777 magnetization
Broyden mixing:
rms(total) = 0.24116E-02 rms(broyden)= 0.24099E-02
rms(prec ) = 0.28801E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7198
5.6199 2.8218 2.4558 1.3275 1.2904 1.2904 1.0526 1.0526 0.8672 0.8672
0.9959 0.9959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.67266005
-Hartree energ DENC = -77775.36272568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78807454
PAW double counting = 82495.82197798 -82099.26616261
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.29993575
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91734465 eV
energy without entropy = -846.92894049 energy(sigma->0) = -846.92120993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2391
total energy-change (2. order) :-0.6818562E-03 (-0.2841059E-05)
number of electron 559.9999637 magnetization
augmentation part 41.6784590 magnetization
Broyden mixing:
rms(total) = 0.13134E-02 rms(broyden)= 0.13132E-02
rms(prec ) = 0.16863E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8605
6.8133 3.1819 2.5297 2.4679 0.9715 0.9715 1.1894 1.1894 0.8743 1.0430
1.0430 0.9561 0.9561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.67266005
-Hartree energ DENC = -77776.01566861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78470486
PAW double counting = 82485.55926161 -82089.00398107
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.64377019
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91802650 eV
energy without entropy = -846.92962235 energy(sigma->0) = -846.92189179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.5390295E-03 (-0.3731670E-05)
number of electron 559.9999637 magnetization
augmentation part 41.6787935 magnetization
Broyden mixing:
rms(total) = 0.68360E-03 rms(broyden)= 0.68290E-03
rms(prec ) = 0.83965E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8549
7.0633 3.4057 2.6019 2.4835 0.9906 0.9906 1.2257 1.2257 1.0276 1.0276
0.8750 0.8750 1.0882 1.0882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.67266005
-Hartree energ DENC = -77776.72816675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78228966
PAW double counting = 82479.25761269 -82082.70317523
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.92855279
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91856553 eV
energy without entropy = -846.93016138 energy(sigma->0) = -846.92243081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2634
total energy-change (2. order) :-0.1004051E-03 (-0.2984286E-05)
number of electron 559.9999637 magnetization
augmentation part 41.6785353 magnetization
Broyden mixing:
rms(total) = 0.63453E-03 rms(broyden)= 0.63346E-03
rms(prec ) = 0.71211E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8215
7.3399 3.5597 2.8094 2.4753 1.2724 1.2724 0.9855 0.9855 1.2060 1.0200
1.0200 0.9159 0.9159 0.7821 0.7629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.67266005
-Hartree energ DENC = -77776.88167181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78489746
PAW double counting = 82480.38186045 -82083.82741310
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.77776583
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91866594 eV
energy without entropy = -846.93026178 energy(sigma->0) = -846.92253122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3820111E-04 (-0.3392808E-06)
number of electron 559.9999637 magnetization
augmentation part 41.6786613 magnetization
Broyden mixing:
rms(total) = 0.56793E-03 rms(broyden)= 0.56789E-03
rms(prec ) = 0.61486E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8308
7.4312 3.7820 2.8342 2.4512 1.7315 1.2408 1.2408 1.0567 1.0567 0.8582
0.8867 0.8867 0.9615 0.9615 0.9570 0.9570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.67266005
-Hartree energ DENC = -77776.94332429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78492359
PAW double counting = 82479.78026304 -82083.22474092
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.71725244
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91870414 eV
energy without entropy = -846.93029999 energy(sigma->0) = -846.92256942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1969440E-04 (-0.2003749E-06)
number of electron 559.9999637 magnetization
augmentation part 41.6786986 magnetization
Broyden mixing:
rms(total) = 0.27186E-03 rms(broyden)= 0.27177E-03
rms(prec ) = 0.30479E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9002
7.7974 4.6454 2.9302 2.4929 2.2137 0.9901 0.9901 1.2286 1.2286 0.8626
0.8626 1.0356 1.0356 1.0206 1.0206 0.9741 0.9741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.67266005
-Hartree energ DENC = -77776.98990505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78546976
PAW double counting = 82481.93018428 -82085.37407368
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.67182603
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91872383 eV
energy without entropy = -846.93031968 energy(sigma->0) = -846.92258912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7852846E-05 (-0.1709280E-06)
number of electron 559.9999637 magnetization
augmentation part 41.6786986 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.67266005
-Hartree energ DENC = -77777.04642416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78609982
PAW double counting = 82482.42344943 -82085.86712062
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.61616306
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91873169 eV
energy without entropy = -846.93032753 energy(sigma->0) = -846.92259697
--------------------------------------------------------------------------------------------------------
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 -90.3207 2 -90.3078 3 -90.2658 4 -89.9503 5 -90.0861
6 -90.2233 7 -90.4455 8 -90.1990 9 -90.2505 10 -90.3523
11 -89.9218 12 -90.4625 13 -90.2105 14 -90.3845 15 -90.4693
16 -90.2891 17 -91.2145 18 -89.9647 19 -90.4124 20 -90.1948
21 -90.4903 22 -90.2567 23 -90.1813 24 -90.6623 25 -89.9429
26 -90.6003 27 -90.1884 28 -91.2233 29 -90.8206 30 -90.6451
31 -90.5978 32 -75.4342 33 -76.3291 34 -76.1568 35 -76.0366
36 -76.4487 37 -76.1378 38 -76.1491 39 -75.9758 40 -76.0603
41 -76.2584 42 -76.0693 43 -75.7371 44 -76.2066 45 -76.3327
46 -76.2066 47 -76.7619 48 -75.4633 49 -75.9942 50 -76.1086
51 -76.1879 52 -76.4143 53 -76.2352 54 -76.1646 55 -76.2436
56 -76.0477 57 -76.3612 58 -76.0485 59 -76.3919 60 -76.1329
61 -76.0847 62 -76.5407 63 -75.4640 64 -76.5267 65 -76.1384
66 -76.9509 67 -76.5015 68 -76.4462 69 -76.1233 70 -76.6277
71 -76.0712 72 -76.3958 73 -76.0559 74 -76.5673 75 -76.2843
76 -76.7982 77 -76.3003 78 -76.3925 79 -75.4897 80 -76.1278
81 -76.0937 82 -76.5463 83 -76.4827 84 -76.2617 85 -76.1659
86 -76.9657 87 -76.0465 88 -76.5637 89 -76.0377 90 -76.5159
91 -76.1914 92 -76.3412 93 -76.2003 94 -76.4057 95 -76.5678
96 -76.5708 97 -76.3296 98 -76.4092 99 -76.0798 100 -76.3825
101 -74.7290 102 -38.9219 103 -40.6565 104 -38.9574 105 -40.6068
106 -38.9368 107 -40.7053 108 -38.9649 109 -40.6830 110 -40.5139
111 -40.3367 112 -40.5940 113 -40.3035 114 -40.1682 115 -40.5044
116 -38.4851 117 -39.2667
E-fermi : -1.2526 XC(G=0): -6.1477 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8884 2.00000
3 -21.8810 2.00000
4 -21.7538 2.00000
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202 -4.3940 2.00000
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205 -4.3289 2.00000
206 -4.3037 2.00000
207 -4.2922 2.00000
208 -4.2574 2.00000
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210 -4.2229 2.00000
211 -4.1907 2.00000
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215 -4.0876 2.00000
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248 -3.3490 2.00000
249 -3.3148 2.00000
250 -3.3129 2.00000
251 -3.2867 2.00000
252 -3.2494 2.00000
253 -3.2333 2.00000
254 -3.2052 2.00000
255 -3.2006 2.00000
256 -3.1876 2.00000
257 -3.1680 2.00000
258 -3.1412 2.00000
259 -3.1107 2.00000
260 -3.0884 2.00000
261 -3.0843 2.00000
262 -3.0616 2.00000
263 -3.0395 2.00000
264 -3.0134 2.00000
265 -2.9980 2.00000
266 -2.9815 2.00000
267 -2.9737 2.00000
268 -2.9512 2.00000
269 -2.8784 2.00000
270 -2.8508 2.00000
271 -2.8181 2.00000
272 -2.7617 2.00000
273 -2.7251 2.00000
274 -2.6988 2.00000
275 -2.6662 2.00000
276 -2.5570 2.00000
277 -2.5003 2.00000
278 -2.4864 2.00000
279 -2.4221 2.00000
280 -1.4210 2.00008
281 2.5181 -0.00000
282 3.1364 -0.00000
283 3.6131 -0.00000
284 3.9573 -0.00000
285 4.3409 0.00000
286 4.4726 0.00000
287 4.5045 0.00000
288 4.5547 0.00000
289 4.5948 0.00000
290 4.8173 0.00000
291 4.8320 0.00000
292 5.0502 0.00000
293 5.1562 0.00000
294 5.1893 0.00000
295 5.2336 0.00000
296 5.2866 0.00000
297 5.3329 0.00000
298 5.3832 0.00000
299 5.4436 0.00000
300 5.4772 0.00000
301 5.5926 0.00000
302 5.6172 0.00000
303 5.7107 0.00000
304 5.7228 0.00000
305 5.8535 0.00000
306 5.9007 0.00000
307 5.9492 0.00000
308 6.0024 0.00000
309 6.0712 0.00000
310 6.1000 0.00000
311 6.1914 0.00000
312 6.2214 0.00000
313 6.2388 0.00000
314 6.2440 0.00000
315 6.3251 0.00000
316 6.3529 0.00000
317 6.3580 0.00000
318 6.4136 0.00000
319 6.4340 0.00000
320 6.5086 0.00000
321 6.5210 0.00000
322 6.5537 0.00000
323 6.5814 0.00000
324 6.5905 0.00000
325 6.6283 0.00000
326 6.6483 0.00000
327 6.6551 0.00000
328 6.7546 0.00000
329 6.7624 0.00000
330 6.8003 0.00000
331 6.8061 0.00000
332 6.8264 0.00000
333 6.8535 0.00000
334 6.8735 0.00000
335 6.9027 0.00000
336 6.9205 0.00000
337 6.9603 0.00000
338 7.0075 0.00000
339 7.0388 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4436 2.00000
2 -21.9631 2.00000
3 -21.8150 2.00000
4 -21.7170 2.00000
5 -21.7083 2.00000
6 -21.6081 2.00000
7 -21.5570 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.211 26.809 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.809 37.415 -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
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-0.082 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.015 -2.147 -0.010 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57482.49498 57441.14711-69066.15803 -82.85675 423.75170 -168.36852
Hartree 67418.99961 67135.48999-56777.32456 -0.56318 457.07845 -108.76793
E(xc) -2610.93355 -2609.45879 -2610.98645 0.58028 -0.12888 -0.43306
Local ************************117942.28045 88.30590 -899.49580 243.89244
n-local -800.02815 -795.28150 -782.15244 -10.83061 -4.86828 0.73393
augment 335.37649 332.21258 329.65484 0.96686 1.66220 1.99087
Kinetic 10530.23866 10479.68021 10440.13646 12.95355 24.96720 28.40680
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8788689 -24.1585864 -40.9525449 8.5560423 2.9665825 -2.5454670
in kB -13.5973475 -17.4000198 -29.4957279 6.1624179 2.1366562 -1.8333513
external PRESSURE = -20.1643651 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
-----------------------------------------------------------------------------------------------
0.474E+01 0.110E+02 0.733E+02 -.428E+01 -.102E+02 -.732E+02 -.444E+00 -.739E+00 -.405E-01 -.274E-04 -.112E-03 -.255E-03
0.233E+01 0.781E+01 0.231E+03 -.249E+01 -.760E+01 -.231E+03 0.828E-01 -.257E+00 -.303E+00 -.195E-04 -.562E-04 0.161E-03
0.447E+02 0.563E+02 -.457E+03 -.446E+02 -.574E+02 0.457E+03 -.110E+00 0.107E+01 0.950E-01 0.376E-04 -.274E-03 0.429E-03
0.243E+01 -.908E+01 0.508E+03 -.276E+01 0.118E+02 -.509E+03 0.324E+00 -.271E+01 0.147E+01 0.421E-04 0.143E-04 0.128E-03
0.179E+02 -.309E+00 -.771E+02 -.151E+02 0.164E+01 0.777E+02 -.288E+01 -.807E+00 -.117E+01 -.945E-04 -.477E-04 -.431E-03
0.815E+01 0.276E+00 0.375E+03 -.797E+01 -.955E-01 -.375E+03 -.184E+00 -.166E+00 0.296E+00 -.535E-04 -.514E-04 0.360E-03
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-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.929E-05 -.471E-04 -.503E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.337E-04 -.368E-04 -.397E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.116E-04 0.739E-04 -.135E-03
-.339E+02 0.381E+02 -.268E+02 0.398E+02 -.411E+02 0.222E+02 -.579E+01 0.294E+01 0.444E+01 0.118E-05 -.509E-04 0.146E-04
0.455E+02 0.545E+02 -.963E+02 -.513E+02 -.591E+02 0.929E+02 0.578E+01 0.463E+01 0.335E+01 -.616E-05 -.101E-03 0.699E-04
0.471E+02 -.762E+02 -.146E+03 -.521E+02 0.828E+02 0.145E+03 0.497E+01 -.665E+01 0.479E+00 -.747E-04 -.484E-04 0.144E-03
-.254E+02 0.752E+02 -.163E+03 0.280E+02 -.830E+02 0.164E+03 -.252E+01 0.778E+01 -.525E+00 0.398E-04 -.329E-04 0.263E-03
0.340E+02 -.336E+01 -.199E+03 -.384E+02 0.821E+00 0.206E+03 0.444E+01 0.251E+01 -.654E+01 0.533E-06 0.602E-04 0.330E-03
-.891E+02 0.145E+01 -.158E+03 0.962E+02 -.142E+01 0.160E+03 -.778E+01 0.725E-01 -.146E+01 -.620E-04 0.708E-04 0.137E-03
-.515E+02 0.237E+02 -.128E+03 0.576E+02 -.271E+02 0.129E+03 -.663E+01 0.386E+01 -.597E+00 -.149E-03 0.807E-04 0.128E-03
0.299E+02 -.270E+02 -.539E+02 -.317E+02 0.274E+02 0.424E+02 0.120E+01 -.204E+00 0.936E+01 -.595E-04 0.682E-04 0.290E-03
-----------------------------------------------------------------------------------------------
-.142E+03 -.288E+02 0.981E+02 0.131E-11 0.675E-13 -.441E-11 0.142E+03 0.289E+02 -.981E+02 -.822E-03 0.115E-02 0.244E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.016326 0.076624 0.057044
3.64319 1.18663 7.19093 -0.077924 -0.052005 -0.087220
2.94606 0.85346 14.25654 -0.029597 0.011949 0.034666
0.98016 3.85214 3.50165 -0.003029 -0.024517 -0.040436
0.91191 3.70066 10.83196 -0.054010 0.521578 -0.587770
3.42637 3.59238 5.35134 -0.006379 0.013475 -0.094287
3.36412 3.36573 12.56474 0.019539 -0.027217 -0.075786
1.25716 6.12920 8.94385 -0.106449 -0.237525 0.216233
3.70061 6.06168 7.17946 -0.039448 -0.001387 0.028551
3.25233 5.73733 14.50402 -0.009819 0.079332 0.142671
1.10768 8.70983 3.42919 -0.002613 -0.006256 -0.051416
0.86185 8.51466 10.85531 0.381585 -0.170776 -0.032474
3.50580 8.47334 5.34819 -0.024687 -0.026267 -0.098042
3.37363 8.16770 12.63445 0.079023 -0.107723 0.028412
6.08976 1.66641 9.05526 0.027664 -0.052184 -0.234204
8.47391 0.94253 7.21552 0.073906 -0.036283 -0.122332
7.93361 1.18091 14.44879 0.023200 0.028137 -0.010744
5.81565 3.57445 3.47499 0.049764 -0.007807 -0.026473
5.84833 4.11701 10.79491 -0.270182 0.858076 -0.203176
8.25403 3.36542 5.37144 0.011040 0.062550 -0.101487
8.17442 3.43589 12.55284 -0.003649 0.022974 0.033942
6.16166 6.59339 9.01815 -0.056341 -0.085778 0.095484
8.53625 5.87040 7.14229 0.058756 0.019676 0.008598
7.97158 6.39014 15.23045 0.158520 0.001065 0.011964
5.88685 8.45173 3.45303 0.041283 0.001552 -0.014142
5.75108 8.99104 10.84739 0.356241 -0.643093 0.560743
8.35242 8.26439 5.29994 0.008631 0.013614 -0.124268
8.20376 8.33723 12.75452 0.026998 -0.031307 0.033049
9.40860 3.76283 15.25151 -0.090902 0.047691 0.052899
5.29034 2.09745 15.18894 0.038348 -0.051029 -0.017714
5.55665 4.98574 16.29229 0.438612 -0.201548 0.261618
0.69799 0.14651 2.41642 -0.012567 -0.017585 0.024564
0.79461 0.27824 10.26788 -0.114983 -0.009098 -0.041507
2.93808 2.34424 6.28344 0.006264 0.004863 0.040491
2.91859 1.81401 12.92898 -0.024357 -0.056166 0.020325
1.50512 2.61629 2.51596 0.002223 0.039262 0.014910
1.52236 2.69321 9.71735 -0.027964 -0.161565 -0.064202
4.07524 4.76882 6.27120 0.021038 -0.066769 -0.001902
3.50139 4.24448 13.93777 0.094483 -0.027275 0.071713
4.53334 3.00847 4.30796 0.030078 -0.021338 0.016455
4.37021 3.65170 11.25589 -0.526659 -0.670785 1.240257
2.17067 4.24195 4.54961 -0.036039 0.020328 0.024586
1.93744 3.96592 12.02579 0.017777 0.004761 -0.009280
2.60550 0.68284 8.34240 0.022279 -0.005538 -0.009963
1.47544 0.67695 14.93888 0.013773 -0.008021 -0.062542
0.13701 1.40821 7.86991 -0.033767 0.026549 -0.019124
8.73875 2.23815 15.42773 -0.021153 0.011291 -0.006851
0.49536 5.06854 2.56549 -0.005945 -0.018543 0.027653
0.69133 5.13438 10.09884 -0.286296 0.171937 -0.475799
3.00486 7.23003 6.27931 -0.013533 0.047069 -0.001616
3.70987 6.70306 13.25172 0.182931 0.013957 0.157121
1.61609 7.42942 2.49391 0.003990 0.005593 0.026503
1.40408 7.58213 9.65039 -0.033311 0.139428 0.054721
4.11017 9.66701 6.28089 0.020139 -0.022386 0.029468
3.67213 9.20449 13.84948 0.009135 0.041801 0.015848
4.64460 7.88531 4.34328 0.010089 0.003434 0.038565
4.28641 8.47814 11.32577 0.100435 -0.075225 0.027013
2.27596 9.10900 4.49739 -0.010951 0.024188 0.040051
1.82573 8.40520 12.17161 -0.000154 -0.073666 -0.041973
2.70045 5.62431 8.39224 0.062086 0.021050 -0.063144
0.28041 6.25708 7.65577 -0.010107 0.065274 -0.072707
8.96349 5.22210 15.92554 0.043283 -0.099572 -0.041256
5.43753 9.62382 2.44379 0.010699 -0.012915 0.018063
5.60880 0.78033 10.33861 0.068846 -0.057929 0.252779
7.96584 1.89758 6.00423 -0.025998 0.021618 0.045666
7.65271 1.95500 13.02736 0.018959 -0.015408 0.026785
6.33914 2.30596 2.53196 -0.011980 0.025599 0.011343
6.42018 3.16217 9.60558 0.084197 -0.050637 0.203225
8.56655 4.33340 6.63840 -0.011031 -0.084734 -0.026604
9.00333 4.16609 13.72405 0.037913 0.012438 -0.019468
9.50238 3.20729 4.35038 0.047778 -0.033139 0.008025
9.22310 3.17975 11.40751 1.094555 -0.331269 -1.741561
6.98005 3.94776 4.55312 -0.040125 0.011917 0.020377
6.88170 4.24151 12.05033 0.014144 -0.001365 -0.016404
7.39455 0.94838 8.42524 -0.095010 0.025741 0.088215
6.50531 0.95556 15.23986 0.029416 -0.025190 -0.027969
4.95317 1.81032 7.91203 0.080157 0.017246 0.096508
3.83286 1.46673 15.50327 -0.090468 -0.055808 -0.060964
5.40081 4.76328 2.47208 -0.007392 -0.004156 -0.003125
5.72889 5.64051 10.25825 -0.192606 0.059977 -0.330238
8.05086 6.77733 5.88571 -0.033016 0.037760 0.012201
8.19158 6.99529 13.70676 0.121800 0.079365 -0.125816
6.37924 7.16884 2.51406 0.010693 0.019450 0.019183
6.31915 8.09314 9.62248 -0.009533 0.127783 -0.041097
8.66875 9.20291 6.59193 0.011437 -0.020913 0.026872
8.64484 9.52926 13.90571 0.000725 0.055199 0.014684
9.59971 8.13111 4.27945 0.059087 -0.028418 0.025970
9.12757 8.07245 11.38136 -0.703685 0.424019 1.636944
7.08244 8.86113 4.48485 -0.048960 0.037599 0.006467
6.75702 8.82721 12.16154 0.003348 -0.002385 -0.018864
7.56425 6.05952 8.42406 -0.024508 -0.005804 0.003166
6.53145 5.64598 15.16494 -0.018205 -0.122758 -0.145789
5.06937 6.63853 7.82524 0.013347 0.021743 -0.038769
4.13246 5.70914 15.94201 -0.578925 0.183411 -0.321616
5.53116 3.35402 16.16902 0.124081 -0.041606 -0.075638
5.26280 2.57155 13.60892 -0.052842 -0.026795 -0.129628
8.06650 7.57232 16.35769 -0.005646 -0.028080 0.006277
1.18208 3.57098 15.78643 0.046456 0.037894 -0.004498
1.72890 6.26396 14.77602 0.221498 0.028871 0.212661
6.11940 5.20735 17.84024 -0.099471 0.351993 -0.371322
3.67115 6.65829 18.61931 1.036434 -0.468657 2.012517
1.00570 1.09031 2.51267 0.003102 -0.016276 -0.014714
1.94674 2.90037 1.69924 0.007395 -0.015749 -0.006768
0.93543 5.96285 2.56643 0.010241 0.011514 -0.013086
2.04724 7.67811 1.65985 0.000175 -0.016734 0.000469
5.77267 0.81621 2.53088 0.002827 -0.015261 -0.029271
6.71537 2.57148 1.67677 -0.000062 -0.012361 0.001040
5.77530 5.68547 2.53725 0.013314 0.018573 -0.012821
6.76885 7.42156 1.66092 0.003528 -0.019849 0.002079
5.99592 2.19346 13.07629 0.047665 -0.037203 -0.068234
0.79384 0.12087 14.51227 -0.013034 0.004903 0.012387
7.47643 8.33894 16.27089 -0.003161 0.016350 0.007804
1.46158 2.63522 15.83465 0.027777 -0.063941 0.009106
1.22759 5.95284 15.54996 0.105398 -0.036132 0.123778
7.09339 5.19333 17.98905 -0.675805 0.095620 -0.174133
4.52675 6.15595 18.67014 -0.527805 0.414035 0.406617
3.56672 6.67115 17.68807 -0.604351 0.208011 -2.095089
-----------------------------------------------------------------------------------
total drift: 0.088868 0.088687 0.047953
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.9187316860 eV
energy without entropy= -846.9303275323 energy(sigma->0) = -846.92259697
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.984 0.500 2.115
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.604 0.925 0.472 2.001
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.619 0.952 0.478 2.048
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.115
13 0.619 0.975 0.508 2.102
14 0.622 0.981 0.512 2.114
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.475 2.045
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 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.949 0.473 2.043
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 0.900 0.439 1.941
29 0.623 0.957 0.475 2.056
30 0.629 0.982 0.499 2.110
31 0.622 0.963 0.486 2.070
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.978 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.005 0.006 4.246
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.240 2.969 0.010 4.219
46 1.230 3.004 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.985 0.005 4.225
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 2.988 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.232 2.998 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.947 0.006 4.194
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 2.991 0.007 4.240
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 3.022 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 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.970 0.008 4.222
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 1.229 2.975 0.005 4.209
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.230 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.990 0.006 4.237
93 1.231 3.007 0.005 4.242
94 1.236 2.965 0.006 4.206
95 1.233 2.996 0.005 4.234
96 1.244 2.987 0.010 4.242
97 1.244 2.955 0.011 4.210
98 1.245 2.960 0.011 4.216
99 1.243 2.960 0.010 4.214
100 1.237 2.951 0.009 4.198
101 1.252 2.945 0.017 4.214
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 0.154
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 0.155
114 0.151 0.006 0.000 0.157
115 0.147 0.005 0.000 0.152
116 0.151 0.005 0.000 0.156
117 0.169 0.007 0.001 0.176
--------------------------------------------------
tot 108.13 239.31 16.11 363.55
total amount of memory used by VASP MPI-rank0 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. 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): 1043.347
User time (sec): 864.816
System time (sec): 178.531
Elapsed time (sec): 1044.826
Maximum memory used (kb): 944456.
Average memory used (kb): N/A
Minor page faults: 317282
Major page faults: 0
Voluntary context switches: 22045