iterations/neb0_image02_iter82_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 2025.07.02 04:14:43
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 0.300 0.088 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.094 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.345 0.344 0.536- 39 1.64 43 1.64 35 1.65 41 1.67
8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.335 0.589 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.114 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.837 0.539- 55 1.62 51 1.62 57 1.62 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 0.815 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.597 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.600 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.847 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.840 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.632 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.876 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.821 0.653 0.649- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.857 0.544- 82 1.64 90 1.64 88 1.67 86 1.72
29 0.967 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.213 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.573 0.511 0.691- 94 1.63 92 1.63 100 1.64 95 1.64
32 0.072 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.029 0.438- 12 1.62 1 1.63
34 0.302 0.241 0.268- 2 1.63 6 1.63
35 0.296 0.186 0.551- 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 0.360 0.435 0.594- 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 0.408 0.513- 5 1.60 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.149 0.070 0.637- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.659- 17 1.65 29 1.67
48 0.051 0.520 0.110- 104 1.00 4 1.61
49 0.071 0.527 0.431- 5 1.63 8 1.63
50 0.308 0.742 0.268- 9 1.63 13 1.63
51 0.386 0.689 0.566- 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 0.375 0.945 0.591- 3 1.62 14 1.62
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 26 1.62 14 1.62
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.857 0.519- 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 0.922 0.535 0.680- 29 1.66 24 1.68
63 0.558 0.988 0.104- 106 1.00 25 1.61
64 0.576 0.080 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.786 0.202 0.556- 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 0.927 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 0.436 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.096 0.650- 17 1.65 30 1.67
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.392 0.151 0.661- 30 1.62 3 1.65
79 0.554 0.489 0.106- 108 1.00 18 1.61
80 0.588 0.579 0.438- 19 1.62 22 1.62
81 0.826 0.696 0.251- 23 1.62 27 1.63
82 0.847 0.719 0.584- 28 1.64 24 1.66
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.944 0.281- 16 1.62 27 1.63
86 0.889 0.979 0.593- 17 1.66 28 1.72
87 0.985 0.834 0.183- 27 1.62 11 1.62
88 0.937 0.828 0.486- 12 1.63 28 1.67
89 0.727 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.906 0.519- 28 1.64 26 1.67
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.675 0.573 0.642- 24 1.63 31 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.426 0.586 0.679- 31 1.63 10 1.66
95 0.574 0.343 0.688- 30 1.62 31 1.64
96 0.538 0.257 0.579- 110 0.98 30 1.65
97 0.825 0.773 0.698- 112 0.97 24 1.64
98 0.123 0.365 0.673- 113 0.98 29 1.62
99 0.183 0.646 0.635- 114 0.97 10 1.63
100 0.620 0.552 0.756- 115 0.97 31 1.64
101 0.384 0.679 0.798- 116 0.98 117 0.98
102 0.103 0.112 0.107- 32 1.00
103 0.200 0.298 0.073- 36 0.97
104 0.096 0.612 0.110- 48 1.00
105 0.210 0.788 0.071- 52 0.97
106 0.592 0.084 0.108- 63 1.00
107 0.689 0.264 0.072- 67 0.97
108 0.593 0.583 0.108- 79 1.00
109 0.695 0.762 0.071- 83 0.97
110 0.616 0.223 0.556- 96 0.98
111 0.079 0.012 0.619- 45 0.98
112 0.768 0.854 0.694- 97 0.97
113 0.151 0.269 0.675- 98 0.98
114 0.138 0.609 0.668- 99 0.97
115 0.717 0.542 0.766- 100 0.97
116 0.474 0.636 0.802- 101 0.98
117 0.372 0.675 0.757- 101 0.98
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
0.300428620 0.087773820 0.607928800
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.344959020 0.344415060 0.535932600
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.335416790 0.588786890 0.618625090
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.346960490 0.837128320 0.539339660
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814994910 0.122081860 0.616783690
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839679730 0.354151650 0.535973830
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.821270250 0.653420960 0.648730020
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.843082810 0.856567750 0.544335550
0.966986930 0.386126510 0.651018490
0.543485450 0.212826310 0.646771950
0.572681280 0.511021190 0.691275590
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.296107690 0.185927310 0.551112900
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360377560 0.435236440 0.594390840
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199263080 0.407859830 0.513099710
0.267386660 0.070075480 0.356091680
0.149492370 0.069805600 0.636866030
0.014060210 0.144516440 0.335923740
0.895839020 0.230879280 0.658928200
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.385945280 0.688812800 0.566481950
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.375413340 0.945182440 0.590747770
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187795470 0.856831590 0.519259390
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.922102060 0.535065700 0.679914970
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.786174570 0.202428780 0.556417970
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.926839490 0.428207390 0.585612820
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706499670 0.435669910 0.514318570
0.758857240 0.097326340 0.359627710
0.668021890 0.095823600 0.649621110
0.508313220 0.185781620 0.337721450
0.392321110 0.151429060 0.660797340
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.847289220 0.718927460 0.584440280
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.888778340 0.979422460 0.593275710
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693885350 0.905854530 0.519139350
0.776272950 0.621851440 0.359577360
0.675455630 0.572510810 0.642423490
0.520238550 0.681272050 0.334016810
0.425604980 0.585635590 0.678709630
0.573965490 0.342829140 0.687780300
0.537636880 0.257150410 0.578702170
0.825238340 0.772737290 0.697863150
0.123466830 0.365070250 0.673017100
0.182976260 0.646263570 0.634592760
0.620081480 0.551702830 0.756254880
0.384172450 0.678592610 0.798360270
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
0.616197350 0.223115980 0.556414100
0.079070470 0.012271080 0.619159060
0.767825970 0.853701540 0.694078210
0.151073490 0.268578810 0.675372770
0.137967500 0.609153450 0.668387660
0.716655730 0.541774700 0.765562960
0.474387600 0.635942020 0.802367410
0.371899180 0.675155430 0.756786750
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
0.30042862 0.08777382 0.60792880
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34495902 0.34441506 0.53593260
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33541679 0.58878689 0.61862509
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34696049 0.83712832 0.53933966
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81499491 0.12208186 0.61678369
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83967973 0.35415165 0.53597383
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.82127025 0.65342096 0.64873002
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84308281 0.85656775 0.54433555
0.96698693 0.38612651 0.65101849
0.54348545 0.21282631 0.64677195
0.57268128 0.51102119 0.69127559
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29610769 0.18592731 0.55111290
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36037756 0.43523644 0.59439084
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19926308 0.40785983 0.51309971
0.26738666 0.07007548 0.35609168
0.14949237 0.06980560 0.63686603
0.01406021 0.14451644 0.33592374
0.89583902 0.23087928 0.65892820
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38594528 0.68881280 0.56648195
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37541334 0.94518244 0.59074777
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18779547 0.85683159 0.51925939
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92210206 0.53506570 0.67991497
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78617457 0.20242878 0.55641797
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92683949 0.42820739 0.58561282
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70649967 0.43566991 0.51431857
0.75885724 0.09732634 0.35962771
0.66802189 0.09582360 0.64962111
0.50831322 0.18578162 0.33772145
0.39232111 0.15142906 0.66079734
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84728922 0.71892746 0.58444028
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88877834 0.97942246 0.59327571
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69388535 0.90585453 0.51913935
0.77627295 0.62185144 0.35957736
0.67545563 0.57251081 0.64242349
0.52023855 0.68127205 0.33401681
0.42560498 0.58563559 0.67870963
0.57396549 0.34282914 0.68778030
0.53763688 0.25715041 0.57870217
0.82523834 0.77273729 0.69786315
0.12346683 0.36507025 0.67301710
0.18297626 0.64626357 0.63459276
0.62008148 0.55170283 0.75625488
0.38417245 0.67859261 0.79836027
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
0.61619735 0.22311598 0.55641410
0.07907047 0.01227108 0.61915906
0.76782597 0.85370154 0.69407821
0.15107349 0.26857881 0.67537277
0.13796750 0.60915345 0.66838766
0.71665573 0.54177470 0.76556296
0.47438760 0.63594202 0.80236741
0.37189918 0.67515543 0.75678675
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.92747261 0.85529619 14.24236139
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36139108 3.35609056 12.55565745
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.26840854 5.73732787 14.49295065
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38089404 8.15724623 12.63547697
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.94157120 1.18960471 14.44981092
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.18210799 3.45096701 12.55662338
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
8.00272012 6.36714293 15.19823931
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.21526869 8.34667026 12.75251908
9.42263008 3.76254027 15.25185286
5.29589614 2.07384767 15.15236628
5.58038965 4.97955400 16.19498331
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.88536809 1.81173521 12.91129667
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.51163427 4.24108315 13.92519839
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94168322 3.97431670 12.02073581
2.60550118 0.68283790 8.34240193
1.45670149 0.68020810 14.92029355
0.13700719 1.40821444 7.86991389
8.72934208 2.24976159 15.43715901
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.76077431 6.71201234 13.27135785
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.65814772 9.21016015 13.83984972
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82993915 8.34924120 12.16504283
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.98525755 5.21385140 15.92883034
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.66073659 1.97253081 13.03558215
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.03142058 4.17258983 13.71954975
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88435886 4.24530702 12.04929088
7.39454778 0.94837900 8.42524291
6.50941906 0.93373582 15.21911549
4.95316668 1.81031556 7.91203006
3.82290244 1.47557322 15.48094863
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.25625729 7.00545923 13.69207986
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.66054055 9.54380587 13.89907349
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.76144089 8.82693641 12.16223057
7.56425203 6.05951942 8.42406333
6.58185580 5.57872854 15.05049195
5.06937091 6.63853286 7.82523894
4.14723112 5.70662059 15.90059202
5.59290340 3.34063685 16.11309678
5.23890580 2.50575588 13.55764925
8.04138646 7.52979943 16.34931456
1.20310030 3.55736134 15.76722925
1.78297923 6.29739903 14.86703611
6.04227237 5.37596892 17.71729733
3.74349929 6.61242354 18.70372893
1.00570318 1.09030834 2.51266718
1.94674178 2.90036917 1.69924430
0.93542909 5.96284992 2.56643276
2.04724421 7.67810817 1.65985417
5.77267061 0.81620821 2.53087775
6.71536985 2.57148191 1.67677411
5.77530460 5.68546733 2.53725031
6.76885359 7.42156186 1.66092084
6.00442416 2.17411351 13.03549148
0.77048796 0.11957333 14.50546033
7.48194196 8.31874099 16.26064220
1.47210843 2.61711787 15.82241714
1.34439947 5.93578615 15.65877221
6.98332276 5.27922604 17.93536405
4.62258458 6.19682254 18.79760692
3.62390462 6.57893056 17.72975781
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 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) : 0.4234836E+04 (-0.2386607E+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 = 46225.25117715
-Hartree energ DENC = -76328.75478416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03293856
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01316861
eigenvalues EBANDS = -1934.76627925
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.83613731 eV
energy without entropy = 4234.82296870 energy(sigma->0) = 4234.83174777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4665131E+04 (-0.4563266E+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 = 46225.25117715
-Hartree energ DENC = -76328.75478416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03293856
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01682099
eigenvalues EBANDS = -6599.90126784
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.29519891 eV
energy without entropy = -430.31201990 energy(sigma->0) = -430.30080590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5130674E+03 (-0.5108549E+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 = 46225.25117715
-Hartree energ DENC = -76328.75478416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03293856
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01194782
eigenvalues EBANDS = -7112.96376100
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.36256523 eV
energy without entropy = -943.37451305 energy(sigma->0) = -943.36654784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1221351E+02 (-0.1216781E+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 = 46225.25117715
-Hartree energ DENC = -76328.75478416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03293856
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01189537
eigenvalues EBANDS = -7125.17721685
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.57607354 eV
energy without entropy = -955.58796890 energy(sigma->0) = -955.58003866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4008197E+00 (-0.4002658E+00)
number of electron 559.9999914 magnetization
augmentation part 51.8823908 magnetization
Broyden mixing:
rms(total) = 0.81267E+01 rms(broyden)= 0.81211E+01
rms(prec ) = 0.84380E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.25117715
-Hartree energ DENC = -76328.75478416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03293856
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01188368
eigenvalues EBANDS = -7125.57802484
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.97689321 eV
energy without entropy = -955.98877689 energy(sigma->0) = -955.98085444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079953E+03 (-0.4704012E+02)
number of electron 559.9999930 magnetization
augmentation part 42.2446267 magnetization
Broyden mixing:
rms(total) = 0.37647E+01 rms(broyden)= 0.37624E+01
rms(prec ) = 0.37974E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1353
1.1353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.25117715
-Hartree energ DENC = -77632.38325849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.96875198
PAW double counting = 45930.81234806 -45534.17732563
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5774.18202580
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.98156592 eV
energy without entropy = -847.99316173 energy(sigma->0) = -847.98543119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4677158E+00 (-0.1440801E+01)
number of electron 559.9999930 magnetization
augmentation part 41.5648850 magnetization
Broyden mixing:
rms(total) = 0.14621E+01 rms(broyden)= 0.14619E+01
rms(prec ) = 0.14900E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2795
1.2795 1.2795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.25117715
-Hartree energ DENC = -77840.31179084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.14560395
PAW double counting = 65628.27451413 -65231.31666107
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5577.28546028
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.51385011 eV
energy without entropy = -847.52544596 energy(sigma->0) = -847.51771540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3373081E+00 (-0.9630075E-01)
number of electron 559.9999930 magnetization
augmentation part 41.7777543 magnetization
Broyden mixing:
rms(total) = 0.59234E+00 rms(broyden)= 0.59233E+00
rms(prec ) = 0.60962E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
1.0865 1.0865 2.4978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.25117715
-Hartree energ DENC = -77936.72276021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.11927470
PAW double counting = 75697.42259726 -75300.52336227
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5484.45223551
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17654205 eV
energy without entropy = -847.18813790 energy(sigma->0) = -847.18040734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4703432E-01 (-0.4075834E-01)
number of electron 559.9999929 magnetization
augmentation part 41.7034033 magnetization
Broyden mixing:
rms(total) = 0.85472E-01 rms(broyden)= 0.85426E-01
rms(prec ) = 0.96112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4989
2.5224 1.0369 1.0369 1.3992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.25117715
-Hartree energ DENC = -78059.88573409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01521164
PAW double counting = 83527.77535599 -83131.44860723
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5366.56567804
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12950774 eV
energy without entropy = -847.14110359 energy(sigma->0) = -847.13337302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.6524228E-02 (-0.7195955E-02)
number of electron 559.9999929 magnetization
augmentation part 41.6600543 magnetization
Broyden mixing:
rms(total) = 0.59487E-01 rms(broyden)= 0.59458E-01
rms(prec ) = 0.67719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3824
2.5551 1.6516 1.0253 1.0253 0.6550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.25117715
-Hartree energ DENC = -78082.94514607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57854974
PAW double counting = 83110.59545174 -82714.23348025
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5344.11135110
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13603197 eV
energy without entropy = -847.14762781 energy(sigma->0) = -847.13989725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.5127793E-04 (-0.6637723E-03)
number of electron 559.9999929 magnetization
augmentation part 41.6736490 magnetization
Broyden mixing:
rms(total) = 0.33680E-01 rms(broyden)= 0.33677E-01
rms(prec ) = 0.42549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4750
2.5021 2.2554 1.0332 1.0332 1.0131 1.0131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.25117715
-Hartree energ DENC = -78093.43037251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67991847
PAW double counting = 82897.79807237 -82501.35445317
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5333.80908984
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13598069 eV
energy without entropy = -847.14757654 energy(sigma->0) = -847.13984597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.1537444E-02 (-0.7038908E-03)
number of electron 559.9999929 magnetization
augmentation part 41.6738376 magnetization
Broyden mixing:
rms(total) = 0.11795E-01 rms(broyden)= 0.11783E-01
rms(prec ) = 0.20879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5033
2.9547 2.5217 1.1478 1.1478 0.9061 0.9226 0.9226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.25117715
-Hartree energ DENC = -78110.31815257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82253314
PAW double counting = 82570.87594113 -82174.36558308
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5317.13220074
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13751813 eV
energy without entropy = -847.14911398 energy(sigma->0) = -847.14138342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3643296E-02 (-0.4450574E-03)
number of electron 559.9999929 magnetization
augmentation part 41.6791394 magnetization
Broyden mixing:
rms(total) = 0.13567E-01 rms(broyden)= 0.13561E-01
rms(prec ) = 0.17665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5035
3.1305 2.5412 1.1383 1.1383 1.1494 1.1494 0.8904 0.8904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.25117715
-Hartree energ DENC = -78122.74838023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89127708
PAW double counting = 82472.73378724 -82076.17430444
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5304.82348508
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14116143 eV
energy without entropy = -847.15275728 energy(sigma->0) = -847.14502671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4241361E-02 (-0.2894419E-03)
number of electron 559.9999929 magnetization
augmentation part 41.6785774 magnetization
Broyden mixing:
rms(total) = 0.94030E-02 rms(broyden)= 0.93946E-02
rms(prec ) = 0.12243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5971
3.4929 2.4518 2.1827 1.1383 1.1383 0.9069 1.0326 1.0150 1.0150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.25117715
-Hartree energ DENC = -78129.97263698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91663348
PAW double counting = 82523.22685493 -82126.66714011
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5297.62905810
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14540279 eV
energy without entropy = -847.15699864 energy(sigma->0) = -847.14926807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4897230E-02 (-0.1212014E-03)
number of electron 559.9999929 magnetization
augmentation part 41.6763327 magnetization
Broyden mixing:
rms(total) = 0.35312E-02 rms(broyden)= 0.35249E-02
rms(prec ) = 0.53687E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7127
4.8301 2.7678 2.4895 1.0833 1.0833 1.0815 1.0815 0.9145 0.9145 0.8813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.25117715
-Hartree energ DENC = -78138.27215233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95110492
PAW double counting = 82619.88972097 -82223.33836681
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5289.36055076
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15030002 eV
energy without entropy = -847.16189587 energy(sigma->0) = -847.15416530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2289009E-02 (-0.4072089E-04)
number of electron 559.9999929 magnetization
augmentation part 41.6751149 magnetization
Broyden mixing:
rms(total) = 0.36952E-02 rms(broyden)= 0.36939E-02
rms(prec ) = 0.43636E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7139
5.3237 2.8226 2.4711 1.0282 1.0282 1.0193 1.0193 1.2026 1.1141 0.8608
0.9632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.25117715
-Hartree energ DENC = -78142.38556375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95527932
PAW double counting = 82637.54219687 -82240.99495636
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.24948910
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15258903 eV
energy without entropy = -847.16418488 energy(sigma->0) = -847.15645431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1061342E-02 (-0.2000648E-04)
number of electron 559.9999929 magnetization
augmentation part 41.6752501 magnetization
Broyden mixing:
rms(total) = 0.25279E-02 rms(broyden)= 0.25262E-02
rms(prec ) = 0.30018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7225
5.6392 2.8179 2.4560 1.3041 1.3041 1.3132 0.9959 0.9959 1.0537 1.0537
0.8681 0.8681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.25117715
-Hartree energ DENC = -78143.45353765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95011352
PAW double counting = 82621.58425096 -82225.03766011
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.17676108
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15365037 eV
energy without entropy = -847.16524622 energy(sigma->0) = -847.15751565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2418
total energy-change (2. order) :-0.7433261E-03 (-0.2992569E-05)
number of electron 559.9999929 magnetization
augmentation part 41.6755494 magnetization
Broyden mixing:
rms(total) = 0.13274E-02 rms(broyden)= 0.13271E-02
rms(prec ) = 0.17035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8616
6.8288 3.2122 2.4953 2.4953 0.9677 0.9677 1.1747 1.1747 0.8686 1.0306
1.0306 0.9770 0.9770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.25117715
-Hartree energ DENC = -78144.15088610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94658510
PAW double counting = 82610.61015645 -82214.06405804
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.47613509
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15439370 eV
energy without entropy = -847.16598955 energy(sigma->0) = -847.15825898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.5457829E-03 (-0.3857668E-05)
number of electron 559.9999929 magnetization
augmentation part 41.6758581 magnetization
Broyden mixing:
rms(total) = 0.70898E-03 rms(broyden)= 0.70829E-03
rms(prec ) = 0.86641E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8596
7.0608 3.4171 2.6182 2.4841 1.2482 1.2482 0.9884 0.9884 1.0261 1.0261
0.8727 0.8727 1.0914 1.0914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.25117715
-Hartree energ DENC = -78144.85713100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94414718
PAW double counting = 82604.47349973 -82207.92820895
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.76719043
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15493948 eV
energy without entropy = -847.16653533 energy(sigma->0) = -847.15880476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.1083630E-03 (-0.3156552E-05)
number of electron 559.9999929 magnetization
augmentation part 41.6755619 magnetization
Broyden mixing:
rms(total) = 0.66979E-03 rms(broyden)= 0.66865E-03
rms(prec ) = 0.74595E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8203
7.3192 3.5459 2.8164 2.4794 1.2516 1.2516 0.9839 0.9839 1.1304 1.1304
0.9066 0.9066 0.9592 0.8197 0.8197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.25117715
-Hartree energ DENC = -78145.02114354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94713272
PAW double counting = 82605.74237893 -82209.19690536
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.60645458
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15504784 eV
energy without entropy = -847.16664369 energy(sigma->0) = -847.15891313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3411492E-04 (-0.3563538E-06)
number of electron 559.9999929 magnetization
augmentation part 41.6757363 magnetization
Broyden mixing:
rms(total) = 0.58753E-03 rms(broyden)= 0.58749E-03
rms(prec ) = 0.63508E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8182
7.3422 3.7246 2.8135 2.4514 1.6467 1.2339 1.2339 1.0518 1.0518 0.8638
0.8981 0.8981 0.9609 0.9609 0.9802 0.9802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.25117715
-Hartree energ DENC = -78145.07348369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94664007
PAW double counting = 82604.99602924 -82208.44941612
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.55479545
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15508196 eV
energy without entropy = -847.16667781 energy(sigma->0) = -847.15894724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1935547E-04 (-0.1955822E-06)
number of electron 559.9999929 magnetization
augmentation part 41.6757684 magnetization
Broyden mixing:
rms(total) = 0.27414E-03 rms(broyden)= 0.27403E-03
rms(prec ) = 0.31015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9078
7.8323 4.7079 2.9457 2.4958 2.2314 0.9968 0.9968 1.2335 1.2335 0.9743
0.9743 1.0643 0.8644 0.8644 0.9984 1.0093 1.0093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.25117715
-Hartree energ DENC = -78145.11621815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94720328
PAW double counting = 82607.24651726 -82210.69941042
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.51313727
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15510131 eV
energy without entropy = -847.16669716 energy(sigma->0) = -847.15896660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8986412E-05 (-0.1548684E-06)
number of electron 559.9999929 magnetization
augmentation part 41.6757684 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.25117715
-Hartree energ DENC = -78145.18756065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94794378
PAW double counting = 82607.80858208 -82211.26119024
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.44282927
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15511030 eV
energy without entropy = -847.16670615 energy(sigma->0) = -847.15897558
--------------------------------------------------------------------------------------------------------
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 -90.3336 2 -90.3105 3 -90.2642 4 -89.9514 5 -90.0749
6 -90.2236 7 -90.4259 8 -90.1790 9 -90.2460 10 -90.2300
11 -89.9226 12 -90.4643 13 -90.2103 14 -90.3823 15 -90.4733
16 -90.2924 17 -91.2198 18 -89.9670 19 -90.4193 20 -90.1953
21 -90.4986 22 -90.2540 23 -90.1764 24 -90.6771 25 -89.9447
26 -90.6098 27 -90.1885 28 -91.1910 29 -90.7993 30 -90.7118
31 -90.5050 32 -75.4357 33 -76.3644 34 -76.1581 35 -76.0165
36 -76.4501 37 -76.1416 38 -76.1473 39 -75.9862 40 -76.0617
41 -76.2505 42 -76.0697 43 -75.7201 44 -76.2116 45 -76.3323
46 -76.2141 47 -76.7858 48 -75.4647 49 -75.9738 50 -76.1058
51 -76.2222 52 -76.4151 53 -76.1934 54 -76.1656 55 -76.2374
56 -76.0485 57 -76.3638 58 -76.0490 59 -76.3841 60 -76.1226
61 -76.0731 62 -76.5143 63 -75.4667 64 -76.5355 65 -76.1403
66 -76.9662 67 -76.5049 68 -76.4476 69 -76.1214 70 -76.6334
71 -76.0722 72 -76.3877 73 -76.0571 74 -76.5762 75 -76.2875
76 -76.8294 77 -76.3033 78 -76.4157 79 -75.4928 80 -76.1245
81 -76.0917 82 -76.5459 83 -76.4858 84 -76.2614 85 -76.1667
86 -76.9780 87 -76.0469 88 -76.5427 89 -76.0388 90 -76.5099
91 -76.1872 92 -76.3114 93 -76.1970 94 -76.3549 95 -76.6288
96 -76.6071 97 -76.3194 98 -76.4025 99 -76.0572 100 -76.4452
101 -74.5512 102 -38.9234 103 -40.6580 104 -38.9586 105 -40.6075
106 -38.9396 107 -40.7095 108 -38.9680 109 -40.6869 110 -40.5017
111 -40.3231 112 -40.5768 113 -40.2810 114 -40.1446 115 -40.6896
116 -38.4871 117 -38.5152
E-fermi : -1.0882 XC(G=0): -6.1446 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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280 -1.2566 1.99989
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282 3.1358 -0.00000
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304 5.7285 0.00000
305 5.8538 0.00000
306 5.9091 0.00000
307 5.9978 0.00000
308 6.0148 0.00000
309 6.0800 0.00000
310 6.1353 0.00000
311 6.1898 0.00000
312 6.2163 0.00000
313 6.2393 0.00000
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315 6.3277 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.213 26.811 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.811 37.418 -0.003 -0.000 -0.002 -0.006 -0.000 -0.003
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total augmentation occupancy for first ion, spin component: 1
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0.198 -0.116 5.977 0.058 -0.119 -1.968 -0.014 0.046
0.019 -0.013 0.058 6.440 0.023 -0.014 -2.147 -0.009
0.074 -0.041 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.081 0.046 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.009 0.006 -0.014 -2.147 -0.010 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.665
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57900.15988 57793.75980-69468.85705 -89.24269 464.98172 -189.80301
Hartree 67820.68595 67487.63899-57163.01825 -3.78534 484.00890 -128.82526
E(xc) -2611.09215 -2609.64316 -2611.20490 0.59262 -0.12267 -0.38820
Local ************************118728.60334 98.51193 -967.96492 288.45651
n-local -799.66918 -794.70046 -780.78252 -10.92294 -4.10109 0.18116
augment 335.25116 332.07667 329.65104 0.90171 1.57111 1.87964
Kinetic 10531.26217 10479.63913 10441.40598 11.41948 23.59069 26.58957
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.9280962 -24.0548228 -40.6051873 7.4747739 1.9637421 -1.9095737
in kB -12.1923197 -17.3252849 -29.2455466 5.3836434 1.4143689 -1.3753545
external PRESSURE = -19.5877171 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
-----------------------------------------------------------------------------------------------
0.488E+01 0.113E+02 0.740E+02 -.438E+01 -.104E+02 -.740E+02 -.464E+00 -.776E+00 -.200E-01 -.308E-04 -.115E-03 -.239E-03
0.234E+01 0.786E+01 0.232E+03 -.250E+01 -.765E+01 -.232E+03 0.797E-01 -.258E+00 -.298E+00 -.839E-05 -.432E-04 0.198E-03
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0.245E+01 -.906E+01 0.508E+03 -.278E+01 0.117E+02 -.510E+03 0.324E+00 -.271E+01 0.147E+01 0.727E-04 -.761E-04 0.171E-03
0.182E+02 0.487E-01 -.767E+02 -.153E+02 0.139E+01 0.773E+02 -.288E+01 -.878E+00 -.117E+01 -.991E-04 -.690E-04 -.483E-03
0.815E+01 0.291E+00 0.376E+03 -.797E+01 -.104E+00 -.376E+03 -.185E+00 -.169E+00 0.295E+00 -.568E-04 -.466E-04 0.414E-03
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-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.136E-04 0.540E-04 -.198E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.229E-04 0.385E-05 -.166E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.220E+03 -.327E+01 -.211E+01 0.739E+01 -.215E-05 -.671E-04 -.100E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.714E-05 0.167E-04 0.104E-04
-.419E+02 -.147E+02 0.212E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.606E-06 0.614E-04 -.102E-03
-.358E+02 0.353E+02 -.266E+02 0.418E+02 -.379E+02 0.223E+02 -.596E+01 0.256E+01 0.430E+01 -.160E-04 -.443E-04 0.948E-05
0.444E+02 0.549E+02 -.980E+02 -.502E+02 -.595E+02 0.948E+02 0.579E+01 0.464E+01 0.324E+01 -.239E-04 -.116E-03 0.522E-04
0.445E+02 -.783E+02 -.146E+03 -.492E+02 0.851E+02 0.145E+03 0.472E+01 -.684E+01 0.486E+00 -.108E-03 -.223E-05 0.137E-03
-.245E+02 0.750E+02 -.164E+03 0.269E+02 -.827E+02 0.165E+03 -.241E+01 0.776E+01 -.575E+00 0.538E-04 -.500E-04 0.273E-03
0.320E+02 0.136E+01 -.204E+03 -.359E+02 -.425E+01 0.211E+03 0.390E+01 0.292E+01 -.667E+01 -.706E-06 0.358E-04 0.381E-03
-.888E+02 0.765E+01 -.166E+03 0.969E+02 -.834E+01 0.168E+03 -.804E+01 0.716E+00 -.212E+01 -.411E-04 0.685E-04 0.151E-03
-.569E+02 0.188E+02 -.129E+03 0.642E+02 -.222E+02 0.130E+03 -.737E+01 0.346E+01 -.963E+00 -.171E-03 0.767E-04 0.123E-03
0.314E+02 -.216E+02 -.594E+02 -.326E+02 0.215E+02 0.518E+02 0.116E+01 0.187E+00 0.793E+01 -.802E-04 0.695E-04 0.293E-03
-----------------------------------------------------------------------------------------------
-.141E+03 -.230E+02 0.990E+02 0.647E-12 -.252E-12 -.526E-12 0.141E+03 0.231E+02 -.990E+02 -.593E-03 0.763E-03 0.251E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.034946 0.101877 0.033440
3.64319 1.18663 7.19093 -0.076534 -0.051963 -0.091344
2.92747 0.85530 14.24236 -0.023061 0.026196 -0.036012
0.98016 3.85214 3.50165 -0.002337 -0.023893 -0.038526
0.91191 3.70066 10.83196 -0.047605 0.561446 -0.595048
3.42637 3.59238 5.35134 -0.005932 0.017318 -0.091662
3.36139 3.35609 12.55566 0.034435 -0.001751 -0.031942
1.25716 6.12920 8.94385 -0.109103 -0.204449 0.242539
3.70061 6.06168 7.17946 -0.046175 -0.001794 0.038081
3.26841 5.73733 14.49295 -0.030352 0.049876 0.056227
1.10768 8.70983 3.42919 -0.002098 -0.007099 -0.049536
0.86185 8.51466 10.85531 0.425144 -0.357775 -0.039398
3.50580 8.47334 5.34819 -0.026343 -0.030220 -0.094906
3.38089 8.15725 12.63548 0.060754 -0.043312 -0.008190
6.08976 1.66641 9.05526 0.031235 -0.045637 -0.239740
8.47391 0.94253 7.21552 0.068373 -0.039772 -0.127017
7.94157 1.18960 14.44981 0.063492 -0.034469 -0.062174
5.81565 3.57445 3.47499 0.049595 -0.007340 -0.022754
5.84833 4.11701 10.79491 -0.267643 0.867683 -0.192312
8.25403 3.36542 5.37144 0.012321 0.066411 -0.098369
8.18211 3.45097 12.55662 0.012199 0.005195 0.012387
6.16166 6.59339 9.01815 -0.054885 -0.089866 0.095211
8.53625 5.87040 7.14229 0.069335 0.022802 0.016305
8.00272 6.36714 15.19824 0.010841 0.039387 -0.008981
5.88685 8.45173 3.45303 0.040863 0.001663 -0.010502
5.75108 8.99104 10.84739 0.405062 -0.661710 0.605381
8.35242 8.26439 5.29994 0.009440 0.009820 -0.121725
8.21527 8.34667 12.75252 0.001519 0.055237 -0.028111
9.42263 3.76254 15.25185 0.011955 -0.013213 0.003868
5.29590 2.07385 15.15237 -0.068957 -0.009832 0.001831
5.58039 4.97955 16.19498 0.053357 0.000623 -0.008913
0.69799 0.14651 2.41642 -0.012709 -0.017046 0.024432
0.79461 0.27824 10.26788 -0.080342 -0.047070 0.049213
2.93808 2.34424 6.28344 0.006393 0.003043 0.041963
2.88537 1.81174 12.91130 -0.027234 -0.064742 0.056790
1.50512 2.61629 2.51596 0.002367 0.039086 0.014828
1.52236 2.69321 9.71735 -0.026889 -0.179347 -0.063638
4.07524 4.76882 6.27120 0.022129 -0.069610 -0.004762
3.51163 4.24108 13.92520 0.058836 -0.057297 0.010324
4.53334 3.00847 4.30796 0.031112 -0.021746 0.015530
4.37021 3.65170 11.25589 -0.457691 -0.661427 1.109478
2.17067 4.24195 4.54961 -0.036234 0.019679 0.023929
1.94168 3.97432 12.02074 -0.041898 0.026127 -0.036569
2.60550 0.68284 8.34240 0.016833 -0.005660 -0.003632
1.45670 0.68021 14.92029 0.016501 -0.011198 0.008993
0.13701 1.40821 7.86991 -0.028746 0.022315 -0.007535
8.72934 2.24976 15.43716 0.023066 0.002008 -0.007035
0.49536 5.06854 2.56549 -0.006186 -0.018602 0.027612
0.69133 5.13438 10.09884 -0.301295 0.173239 -0.496492
3.00486 7.23003 6.27931 -0.011994 0.049914 -0.004914
3.76077 6.71201 13.27136 -0.026357 0.022944 -0.050975
1.61609 7.42942 2.49391 0.004046 0.005804 0.026750
1.40408 7.58213 9.65039 -0.055374 0.133335 -0.032447
4.11017 9.66701 6.28089 0.020362 -0.020295 0.030995
3.65815 9.21016 13.83985 0.012262 0.018815 0.023135
4.64460 7.88531 4.34328 0.011694 0.004212 0.037362
4.28641 8.47814 11.32577 0.159569 -0.055734 -0.010334
2.27596 9.10900 4.49739 -0.010963 0.025044 0.039608
1.82994 8.34924 12.16504 -0.044442 0.059988 -0.019533
2.70045 5.62431 8.39224 0.070699 0.017137 -0.070906
0.28041 6.25708 7.65577 -0.019872 0.060311 -0.085404
8.98526 5.21385 15.92883 -0.012145 -0.036663 -0.004400
5.43753 9.62382 2.44379 0.011206 -0.012311 0.017310
5.60880 0.78033 10.33861 0.070395 -0.059391 0.261463
7.96584 1.89758 6.00423 -0.025042 0.020304 0.047494
7.66074 1.97253 13.03558 -0.013235 -0.022453 0.024469
6.33914 2.30596 2.53196 -0.011532 0.025292 0.010350
6.42018 3.16217 9.60558 0.086790 -0.053258 0.208491
8.56655 4.33340 6.63840 -0.012682 -0.089037 -0.029547
9.03142 4.17259 13.71955 0.000983 -0.005298 0.001453
9.50238 3.20729 4.35038 0.047945 -0.033677 0.007685
9.22310 3.17975 11.40751 1.115773 -0.322576 -1.771852
6.98005 3.94776 4.55312 -0.040946 0.011425 0.018886
6.88436 4.24531 12.04929 0.005252 0.003238 0.007908
7.39455 0.94838 8.42524 -0.094625 0.025700 0.089973
6.50942 0.93374 15.21912 -0.034442 -0.003624 0.016228
4.95317 1.81032 7.91203 0.080708 0.016098 0.099150
3.82290 1.47557 15.48095 0.056039 0.028049 -0.004312
5.40081 4.76328 2.47208 -0.006847 -0.003922 -0.004539
5.72889 5.64051 10.25825 -0.197283 0.059647 -0.331917
8.05086 6.77733 5.88571 -0.034280 0.040074 0.009498
8.25626 7.00546 13.69208 0.009881 -0.072096 0.070530
6.37924 7.16884 2.51406 0.011208 0.018890 0.018105
6.31915 8.09314 9.62248 -0.010709 0.134006 -0.036899
8.66875 9.20291 6.59193 0.011747 -0.017801 0.028261
8.66054 9.54381 13.89907 -0.032955 0.038978 0.011075
9.59971 8.13111 4.27945 0.059465 -0.027617 0.025417
9.12757 8.07245 11.38136 -0.579563 0.531489 1.448316
7.08244 8.86113 4.48485 -0.049532 0.038252 0.005563
6.76144 8.82694 12.16223 0.011473 -0.001339 0.008356
7.56425 6.05952 8.42406 -0.027514 -0.005536 0.003434
6.58186 5.57873 15.05049 -0.072391 -0.016010 0.002468
5.06937 6.63853 7.82524 0.015322 0.022979 -0.038895
4.14723 5.70662 15.90059 -0.057342 0.039404 -0.062841
5.59290 3.34064 16.11310 0.018622 0.071050 0.003148
5.23891 2.50576 13.55765 0.006758 -0.033175 -0.036839
8.04139 7.52980 16.34931 -0.019427 -0.013665 -0.023700
1.20310 3.55736 15.76723 -0.000976 -0.022137 0.007379
1.78298 6.29740 14.86704 -0.034804 -0.063574 0.012823
6.04227 5.37597 17.71730 -0.014956 -0.021006 -0.045037
3.74350 6.61242 18.70373 -0.139686 0.069588 -0.178742
1.00570 1.09031 2.51267 0.003390 -0.016282 -0.014184
1.94674 2.90037 1.69924 0.007613 -0.015534 -0.006375
0.93543 5.96285 2.56643 0.010638 0.011712 -0.012602
2.04724 7.67811 1.65985 0.000465 -0.016880 0.000483
5.77267 0.81621 2.53088 0.002844 -0.015635 -0.028519
6.71537 2.57148 1.67677 0.000181 -0.012376 0.002444
5.77530 5.68547 2.53725 0.013292 0.018618 -0.011849
6.76885 7.42156 1.66092 0.003709 -0.019485 0.003459
6.00442 2.17411 13.03549 -0.011186 -0.003672 -0.023357
0.77049 0.11957 14.50546 0.013461 0.008928 0.004788
7.48194 8.31874 16.26064 -0.015009 -0.035534 -0.032349
1.47211 2.61712 15.82242 0.004114 0.017194 0.005457
1.34440 5.93579 15.65877 0.055913 0.024733 0.021971
6.98332 5.27923 17.93536 0.035789 0.027891 0.047774
4.62258 6.19682 18.79761 -0.041208 0.049347 0.052615
3.62390 6.57893 17.72976 -0.082144 0.064006 0.339664
-----------------------------------------------------------------------------------
total drift: 0.065249 0.081705 -0.002816
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1551103001 eV
energy without entropy= -847.1667061500 energy(sigma->0) = -847.15897558
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.985 0.501 2.117
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 0.605 0.926 0.474 2.005
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.970 0.493 2.087
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.112
13 0.619 0.975 0.508 2.102
14 0.622 0.983 0.514 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.953 0.477 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.985 0.518 2.125
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 0.619 0.944 0.468 2.032
25 0.629 0.982 0.500 2.112
26 0.615 0.964 0.500 2.080
27 0.617 0.981 0.518 2.116
28 0.602 0.905 0.444 1.951
29 0.624 0.959 0.476 2.060
30 0.628 0.976 0.493 2.097
31 0.626 0.973 0.493 2.092
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.237 2.977 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 3.003 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.233 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.988 0.006 4.228
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.991 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.242 2.949 0.006 4.197
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.994 0.007 4.243
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.219
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.977 0.005 4.212
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 1.239 2.963 0.006 4.207
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.211
91 1.231 3.008 0.005 4.244
92 1.241 2.982 0.007 4.230
93 1.231 3.007 0.005 4.242
94 1.238 2.973 0.006 4.217
95 1.233 2.990 0.005 4.229
96 1.243 2.987 0.010 4.240
97 1.243 2.956 0.011 4.210
98 1.245 2.959 0.011 4.215
99 1.243 2.961 0.011 4.215
100 1.240 2.966 0.010 4.217
101 1.250 2.932 0.015 4.197
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.152 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.146 0.006 0.000 0.153
111 0.147 0.006 0.000 0.153
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.152 0.006 0.000 0.158
116 0.155 0.006 0.000 0.161
117 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 108.14 239.34 16.13 363.61
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1065.875
User time (sec): 883.696
System time (sec): 182.179
Elapsed time (sec): 1067.239
Maximum memory used (kb): 944324.
Average memory used (kb): N/A
Minor page faults: 309564
Major page faults: 0
Voluntary context switches: 22441