iterations/neb0_image02_iter73_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 23:43:06
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 0.301 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 0.345 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.335 0.589 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.114 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.837 0.539- 57 1.62 51 1.62 55 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 0.654 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- 90 1.64 82 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 0.572 0.511 0.692- 94 1.63 92 1.63 95 1.64 100 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 0.297 0.186 0.551- 3 1.64 7 1.66
36 0.154 0.268 0.107- 103 0.97 4 1.67
37 0.156 0.276 0.415- 1 1.62 5 1.62
38 0.418 0.489 0.268- 9 1.62 6 1.63
39 0.360 0.436 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 0.150 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 0.567- 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 0.376 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- 14 1.62 26 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 0.926 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 0.707 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 0.393 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 0.846 0.719 0.585- 28 1.64 24 1.66
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.944 0.281- 16 1.62 27 1.63
86 0.889 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 0.643- 24 1.63 31 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.425 0.585 0.679- 31 1.63 10 1.66
95 0.573 0.343 0.688- 30 1.62 31 1.64
96 0.538 0.258 0.579- 110 0.98 30 1.65
97 0.826 0.774 0.698- 112 0.97 24 1.64
98 0.123 0.365 0.673- 113 0.98 29 1.62
99 0.182 0.647 0.634- 114 0.97 10 1.63
100 0.620 0.550 0.757- 115 0.97 31 1.64
101 0.384 0.679 0.797- 116 0.97 117 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 0.557- 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 0.136 0.609 0.667- 99 0.97
115 0.717 0.540 0.766- 100 0.97
116 0.473 0.634 0.802- 101 0.97
117 0.371 0.677 0.756- 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
0.300767100 0.087660100 0.608008750
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345144430 0.344548300 0.535964160
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.335078760 0.589086640 0.618895070
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347337650 0.836967810 0.539375860
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.815037400 0.121929510 0.616742320
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839606640 0.353951640 0.535983680
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.820796520 0.654016970 0.649015150
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842991950 0.856679350 0.544346820
0.966648520 0.386143130 0.651037650
0.543426850 0.212961110 0.647037490
0.571573690 0.510846610 0.691856520
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.297021480 0.185780780 0.551294040
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360084610 0.435554650 0.594484370
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199137770 0.407545740 0.513109670
0.267386660 0.070075480 0.356091680
0.149758210 0.069784850 0.636848270
0.014060210 0.144516440 0.335923740
0.895682240 0.230885530 0.658884080
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.386349770 0.688922080 0.566745030
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.375790640 0.945041900 0.590832560
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.188023210 0.856785090 0.519208710
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.922244480 0.535381300 0.679836350
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.786118980 0.202049440 0.556346900
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.926252130 0.428119720 0.585691310
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706530110 0.435698350 0.514331250
0.758857240 0.097326340 0.359627710
0.668022630 0.095859410 0.649738120
0.508313220 0.185781620 0.337721450
0.392592530 0.151006490 0.660994240
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.846438700 0.718710290 0.584551930
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.888531240 0.979251220 0.593357930
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693854340 0.905850700 0.519112000
0.776272950 0.621851440 0.359577360
0.674761340 0.573132260 0.643319970
0.520238550 0.681272050 0.334016810
0.424810590 0.585310550 0.679018360
0.573305980 0.342698210 0.688325430
0.538253040 0.258447340 0.579030180
0.825998480 0.773746670 0.697907170
0.123041110 0.365304010 0.673131260
0.182410200 0.646731620 0.634272690
0.620329680 0.549680360 0.756963260
0.384300320 0.679190560 0.797257420
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
0.616345940 0.223445210 0.556734930
0.079233160 0.012273470 0.619230400
0.768025080 0.854370910 0.694331770
0.150737000 0.268922400 0.675461490
0.135538530 0.608995460 0.667466220
0.717418360 0.539884630 0.765677770
0.473086800 0.634429980 0.801508730
0.371169690 0.676879000 0.755886110
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
0.30076710 0.08766010 0.60800875
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34514443 0.34454830 0.53596416
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33507876 0.58908664 0.61889507
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34733765 0.83696781 0.53937586
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81503740 0.12192951 0.61674232
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83960664 0.35395164 0.53598368
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.82079652 0.65401697 0.64901515
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84299195 0.85667935 0.54434682
0.96664852 0.38614313 0.65103765
0.54342685 0.21296111 0.64703749
0.57157369 0.51084661 0.69185652
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29702148 0.18578078 0.55129404
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36008461 0.43555465 0.59448437
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19913777 0.40754574 0.51310967
0.26738666 0.07007548 0.35609168
0.14975821 0.06978485 0.63684827
0.01406021 0.14451644 0.33592374
0.89568224 0.23088553 0.65888408
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38634977 0.68892208 0.56674503
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37579064 0.94504190 0.59083256
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18802321 0.85678509 0.51920871
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92224448 0.53538130 0.67983635
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78611898 0.20204944 0.55634690
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92625213 0.42811972 0.58569131
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70653011 0.43569835 0.51433125
0.75885724 0.09732634 0.35962771
0.66802263 0.09585941 0.64973812
0.50831322 0.18578162 0.33772145
0.39259253 0.15100649 0.66099424
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84643870 0.71871029 0.58455193
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88853124 0.97925122 0.59335793
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69385434 0.90585070 0.51911200
0.77627295 0.62185144 0.35957736
0.67476134 0.57313226 0.64331997
0.52023855 0.68127205 0.33401681
0.42481059 0.58531055 0.67901836
0.57330598 0.34269821 0.68832543
0.53825304 0.25844734 0.57903018
0.82599848 0.77374667 0.69790717
0.12304111 0.36530401 0.67313126
0.18241020 0.64673162 0.63427269
0.62032968 0.54968036 0.75696326
0.38430032 0.67919056 0.79725742
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
0.61634594 0.22344521 0.55673493
0.07923316 0.01227347 0.61923040
0.76802508 0.85437091 0.69433177
0.15073700 0.26892240 0.67546149
0.13553853 0.60899546 0.66746622
0.71741836 0.53988463 0.76567777
0.47308680 0.63442998 0.80150873
0.37116969 0.67687900 0.75588611
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.93077087 0.85418807 14.24423443
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36319777 3.35738889 12.55639683
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.26511466 5.74024873 14.49927565
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38456921 8.15568217 12.63632505
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.94198524 1.18812016 14.44884172
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.18139577 3.44901804 12.55685414
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.99810395 6.37295064 15.20491925
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.21438332 8.34775772 12.75278311
9.41933251 3.76270222 15.25230173
5.29532512 2.07516120 15.15858726
5.56959694 4.97785284 16.20859316
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.89427235 1.81030737 12.91554036
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.50877967 4.24418389 13.92738959
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94046215 3.97125611 12.02096915
2.60550118 0.68283790 8.34240193
1.45929192 0.68000591 14.91987748
0.13700719 1.40821444 7.86991389
8.72781436 2.24982249 15.43612538
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.76471579 6.71307720 13.27752120
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.66182425 9.20879069 13.84183615
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83215833 8.34878809 12.16385551
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.98664533 5.21692671 15.92698846
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.66019490 1.96883440 13.03391714
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.02569716 4.17173555 13.72138859
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88465548 4.24558415 12.04958794
7.39454778 0.94837900 8.42524291
6.50942627 0.93408477 15.22185676
4.95316668 1.81031556 7.91203006
3.82554724 1.47145556 15.48556154
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.24796955 7.00334305 13.69469556
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.65813273 9.54213725 13.90099971
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.76113872 8.82689909 12.16158982
7.56425203 6.05951942 8.42406333
6.57509042 5.58478414 15.07149439
5.06937091 6.63853286 7.82523894
4.13949033 5.70345330 15.90782485
5.58647693 3.33936102 16.12586791
5.24490986 2.51839358 13.56533377
8.04879351 7.53963515 16.35034585
1.19895195 3.55963917 15.76990376
1.77746336 6.30195986 14.85953761
6.04469091 5.35626133 17.73389303
3.74474529 6.61825016 18.67789171
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
6.00587207 2.17732163 13.04300778
0.77207327 0.11959662 14.50713166
7.48388215 8.32526355 16.26658252
1.46882956 2.62046592 15.82449564
1.32073081 5.93424664 15.63718501
6.99075407 5.26080860 17.93805378
4.60990917 6.18208874 18.77749004
3.61679623 6.59572558 17.70865790
--------------------------------------------------------------------------------------------------------
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 426147. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12081. 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 1349
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) : 0.4234592E+04 (-0.2386608E+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 = 46164.40561462
-Hartree energ DENC = -76268.02057074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.02122171
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01277879
eigenvalues EBANDS = -1934.88666122
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.59229957 eV
energy without entropy = 4234.57952077 energy(sigma->0) = 4234.58803997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4664912E+04 (-0.4563223E+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 = 46164.40561462
-Hartree energ DENC = -76268.02057074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.02122171
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01351761
eigenvalues EBANDS = -6599.79891172
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.31921212 eV
energy without entropy = -430.33272973 energy(sigma->0) = -430.32371799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5130583E+03 (-0.5108535E+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 = 46164.40561462
-Hartree energ DENC = -76268.02057074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.02122171
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01227684
eigenvalues EBANDS = -7112.85592555
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.37746672 eV
energy without entropy = -943.38974356 energy(sigma->0) = -943.38155900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1221440E+02 (-0.1216866E+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 = 46164.40561462
-Hartree energ DENC = -76268.02057074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.02122171
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01218598
eigenvalues EBANDS = -7125.07023896
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.59187099 eV
energy without entropy = -955.60405696 energy(sigma->0) = -955.59593298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4008853E+00 (-0.4003312E+00)
number of electron 559.9999869 magnetization
augmentation part 51.8857301 magnetization
Broyden mixing:
rms(total) = 0.81263E+01 rms(broyden)= 0.81207E+01
rms(prec ) = 0.84377E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46164.40561462
-Hartree energ DENC = -76268.02057074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.02122171
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01216445
eigenvalues EBANDS = -7125.47110277
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.99275633 eV
energy without entropy = -956.00492078 energy(sigma->0) = -955.99681114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080221E+03 (-0.4704976E+02)
number of electron 559.9999893 magnetization
augmentation part 42.2472848 magnetization
Broyden mixing:
rms(total) = 0.37646E+01 rms(broyden)= 0.37623E+01
rms(prec ) = 0.37973E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1352
1.1352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46164.40561462
-Hartree energ DENC = -77571.65454792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.96600614
PAW double counting = 45926.70448174 -45530.07296100
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5774.04801842
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.97065804 eV
energy without entropy = -847.98225385 energy(sigma->0) = -847.97452331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4689614E+00 (-0.1440217E+01)
number of electron 559.9999894 magnetization
augmentation part 41.5672448 magnetization
Broyden mixing:
rms(total) = 0.14618E+01 rms(broyden)= 0.14616E+01
rms(prec ) = 0.14898E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2793
1.2793 1.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46164.40561462
-Hartree energ DENC = -77779.39085823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.14178647
PAW double counting = 65618.02337407 -65221.06980983
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5577.34057057
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.50169664 eV
energy without entropy = -847.51329249 energy(sigma->0) = -847.50556192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3365210E+00 (-0.9583517E-01)
number of electron 559.9999893 magnetization
augmentation part 41.7799916 magnetization
Broyden mixing:
rms(total) = 0.59262E+00 rms(broyden)= 0.59260E+00
rms(prec ) = 0.60988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5580
1.0867 1.0867 2.5006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46164.40561462
-Hartree energ DENC = -77875.62236840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.11445190
PAW double counting = 75679.14225726 -75282.24829906
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5484.68559875
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16517560 eV
energy without entropy = -847.17677145 energy(sigma->0) = -847.16904089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4670045E-01 (-0.4076444E-01)
number of electron 559.9999893 magnetization
augmentation part 41.7057345 magnetization
Broyden mixing:
rms(total) = 0.85537E-01 rms(broyden)= 0.85492E-01
rms(prec ) = 0.96120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5007
2.5212 1.0377 1.0377 1.4060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46164.40561462
-Hartree energ DENC = -77998.82595134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01968889
PAW double counting = 83521.60524769 -83125.28436302
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5366.76747883
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11847515 eV
energy without entropy = -847.13007100 energy(sigma->0) = -847.12234043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.6616534E-02 (-0.7202946E-02)
number of electron 559.9999893 magnetization
augmentation part 41.6621669 magnetization
Broyden mixing:
rms(total) = 0.59255E-01 rms(broyden)= 0.59225E-01
rms(prec ) = 0.67476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3851
2.5545 1.6658 1.0272 1.0272 0.6508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46164.40561462
-Hartree energ DENC = -78021.73954256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57466526
PAW double counting = 83085.74857612 -82689.39185768
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5344.45131428
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12509168 eV
energy without entropy = -847.13668753 energy(sigma->0) = -847.12895697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1956595E-04 (-0.6693944E-03)
number of electron 559.9999893 magnetization
augmentation part 41.6758300 magnetization
Broyden mixing:
rms(total) = 0.33531E-01 rms(broyden)= 0.33528E-01
rms(prec ) = 0.42377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4738
2.5022 2.2500 1.0332 1.0332 1.0122 1.0122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46164.40561462
-Hartree energ DENC = -78032.24197138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67724555
PAW double counting = 82873.71510955 -82477.27680661
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5334.13303069
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12507212 eV
energy without entropy = -847.13666796 energy(sigma->0) = -847.12893740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.1545305E-02 (-0.6980134E-03)
number of electron 559.9999893 magnetization
augmentation part 41.6761297 magnetization
Broyden mixing:
rms(total) = 0.11813E-01 rms(broyden)= 0.11801E-01
rms(prec ) = 0.20889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
2.9523 2.5218 1.1469 1.1469 0.9000 0.9253 0.9253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46164.40561462
-Hartree energ DENC = -78048.87546281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81705384
PAW double counting = 82553.44887683 -82156.94517315
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5317.70629360
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12661742 eV
energy without entropy = -847.13821327 energy(sigma->0) = -847.13048270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3642153E-02 (-0.4404570E-03)
number of electron 559.9999893 magnetization
augmentation part 41.6814263 magnetization
Broyden mixing:
rms(total) = 0.13494E-01 rms(broyden)= 0.13489E-01
rms(prec ) = 0.17612E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5038
3.1264 2.5414 1.1437 1.1437 1.1466 1.1466 0.8911 0.8911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46164.40561462
-Hartree energ DENC = -78061.28173514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88598553
PAW double counting = 82454.50557195 -82057.95275308
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5305.42171030
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13025957 eV
energy without entropy = -847.14185542 energy(sigma->0) = -847.13412486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4273262E-02 (-0.2898226E-03)
number of electron 559.9999893 magnetization
augmentation part 41.6809262 magnetization
Broyden mixing:
rms(total) = 0.93499E-02 rms(broyden)= 0.93415E-02
rms(prec ) = 0.12195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5949
3.4984 2.4612 2.1582 1.1328 1.1328 0.9005 1.0369 1.0167 1.0167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46164.40561462
-Hartree energ DENC = -78068.51963736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91117010
PAW double counting = 82505.35075805 -82108.79740670
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5298.21379839
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13453284 eV
energy without entropy = -847.14612869 energy(sigma->0) = -847.13839812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4843117E-02 (-0.1168623E-03)
number of electron 559.9999893 magnetization
augmentation part 41.6787563 magnetization
Broyden mixing:
rms(total) = 0.34354E-02 rms(broyden)= 0.34292E-02
rms(prec ) = 0.53264E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7105
4.8133 2.7672 2.4890 1.0827 1.0827 1.0807 1.0807 0.9134 0.9134 0.8821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46164.40561462
-Hartree energ DENC = -78076.69770806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94503566
PAW double counting = 82599.21394256 -82202.66840553
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5290.06662204
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13937595 eV
energy without entropy = -847.15097180 energy(sigma->0) = -847.14324124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2337678E-02 (-0.4183105E-04)
number of electron 559.9999893 magnetization
augmentation part 41.6775146 magnetization
Broyden mixing:
rms(total) = 0.36330E-02 rms(broyden)= 0.36316E-02
rms(prec ) = 0.43093E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7158
5.3356 2.8240 2.4703 1.0310 1.0310 1.2180 1.0192 1.0192 1.1038 0.9620
0.8593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46164.40561462
-Hartree energ DENC = -78080.86438576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94947776
PAW double counting = 82618.85656074 -82222.31529726
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.90245056
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14171363 eV
energy without entropy = -847.15330948 energy(sigma->0) = -847.14557891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1086315E-02 (-0.1931895E-04)
number of electron 559.9999893 magnetization
augmentation part 41.6776325 magnetization
Broyden mixing:
rms(total) = 0.24687E-02 rms(broyden)= 0.24671E-02
rms(prec ) = 0.29416E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7248
5.6482 2.8189 2.4536 1.3572 1.2908 1.2908 1.0536 1.0536 0.8686 0.8686
0.9969 0.9969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46164.40561462
-Hartree energ DENC = -78081.97980852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94439690
PAW double counting = 82602.80649548 -82206.26592434
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.78234092
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14279995 eV
energy without entropy = -847.15439580 energy(sigma->0) = -847.14666523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2427
total energy-change (2. order) :-0.7296126E-03 (-0.2946820E-05)
number of electron 559.9999893 magnetization
augmentation part 41.6779128 magnetization
Broyden mixing:
rms(total) = 0.13138E-02 rms(broyden)= 0.13135E-02
rms(prec ) = 0.16866E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8633
6.8402 3.2078 2.5215 2.4737 0.9711 0.9711 1.1770 1.1770 0.8706 1.0290
1.0290 0.9775 0.9775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46164.40561462
-Hartree energ DENC = -78082.66439477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94097968
PAW double counting = 82592.02486508 -82195.48475153
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.09460949
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14352956 eV
energy without entropy = -847.15512541 energy(sigma->0) = -847.14739484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.5348063E-03 (-0.3811104E-05)
number of electron 559.9999893 magnetization
augmentation part 41.6782353 magnetization
Broyden mixing:
rms(total) = 0.68573E-03 rms(broyden)= 0.68502E-03
rms(prec ) = 0.84455E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8592
7.0678 3.4244 2.6200 2.4865 0.9911 0.9911 1.2325 1.2325 1.0260 1.0260
0.8743 0.8743 1.0914 1.0914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46164.40561462
-Hartree energ DENC = -78083.36040917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93856847
PAW double counting = 82586.21384715 -82189.67448111
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.39597116
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14406437 eV
energy without entropy = -847.15566021 energy(sigma->0) = -847.14792965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.1062015E-03 (-0.3010219E-05)
number of electron 559.9999893 magnetization
augmentation part 41.6779500 magnetization
Broyden mixing:
rms(total) = 0.65131E-03 rms(broyden)= 0.65024E-03
rms(prec ) = 0.72766E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8237
7.3349 3.5694 2.8180 2.4785 1.2539 1.2539 0.9854 0.9854 1.1828 1.0731
0.9931 0.9013 0.9013 0.8124 0.8124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46164.40561462
-Hartree energ DENC = -78083.52011802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94139502
PAW double counting = 82587.20582143 -82190.66635687
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.23929359
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14417057 eV
energy without entropy = -847.15576642 energy(sigma->0) = -847.14803585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3555274E-04 (-0.3515075E-06)
number of electron 559.9999893 magnetization
augmentation part 41.6781081 magnetization
Broyden mixing:
rms(total) = 0.57638E-03 rms(broyden)= 0.57634E-03
rms(prec ) = 0.62333E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8294
7.3798 3.7720 2.8226 2.4520 1.7402 1.2243 1.2243 1.0551 1.0551 0.8618
0.8935 0.8935 0.9693 0.9693 0.9792 0.9792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46164.40561462
-Hartree energ DENC = -78083.57762455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94107690
PAW double counting = 82586.60853236 -82190.06794075
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.18263154
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14420612 eV
energy without entropy = -847.15580197 energy(sigma->0) = -847.14807140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1954388E-04 (-0.2043498E-06)
number of electron 559.9999893 magnetization
augmentation part 41.6781420 magnetization
Broyden mixing:
rms(total) = 0.26283E-03 rms(broyden)= 0.26273E-03
rms(prec ) = 0.29732E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9087
7.8191 4.7067 2.9443 2.4948 2.2523 0.9966 0.9966 1.2240 1.2240 0.9790
0.9790 0.8645 0.8645 1.0660 1.0015 1.0178 1.0178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46164.40561462
-Hartree energ DENC = -78083.62455619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94168108
PAW double counting = 82588.93207905 -82192.39095833
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.13685273
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14422566 eV
energy without entropy = -847.15582151 energy(sigma->0) = -847.14809095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7831601E-05 (-0.1608670E-06)
number of electron 559.9999893 magnetization
augmentation part 41.6781420 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46164.40561462
-Hartree energ DENC = -78083.69021001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94239896
PAW double counting = 82589.42583065 -82192.88449241
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.07214215
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14423350 eV
energy without entropy = -847.15582934 energy(sigma->0) = -847.14809878
--------------------------------------------------------------------------------------------------------
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 -90.3350 2 -90.3123 3 -90.2610 4 -89.9523 5 -90.0745
6 -90.2250 7 -90.4390 8 -90.1808 9 -90.2481 10 -90.2415
11 -89.9235 12 -90.4653 13 -90.2117 14 -90.3837 15 -90.4761
16 -90.2941 17 -91.2223 18 -89.9677 19 -90.4240 20 -90.1966
21 -90.4990 22 -90.2570 23 -90.1782 24 -90.6756 25 -89.9455
26 -90.6132 27 -90.1898 28 -91.2045 29 -90.8004 30 -90.7050
31 -90.5106 32 -75.4363 33 -76.3664 34 -76.1597 35 -76.0242
36 -76.4509 37 -76.1418 38 -76.1490 39 -75.9715 40 -76.0628
41 -76.2637 42 -76.0708 43 -75.7265 44 -76.2133 45 -76.3372
46 -76.2157 47 -76.7910 48 -75.4654 49 -75.9771 50 -76.1075
51 -76.2181 52 -76.4159 53 -76.1934 54 -76.1672 55 -76.2286
56 -76.0496 57 -76.3728 58 -76.0501 59 -76.3721 60 -76.1250
61 -76.0750 62 -76.5116 63 -75.4671 64 -76.5383 65 -76.1418
66 -76.9693 67 -76.5053 68 -76.4513 69 -76.1230 70 -76.6358
71 -76.0733 72 -76.3884 73 -76.0582 74 -76.5720 75 -76.2899
76 -76.8161 77 -76.3056 78 -76.4144 79 -75.4933 80 -76.1286
81 -76.0932 82 -76.5337 83 -76.4861 84 -76.2644 85 -76.1683
86 -76.9954 87 -76.0480 88 -76.5522 89 -76.0399 90 -76.5171
91 -76.1896 92 -76.3021 93 -76.1995 94 -76.3911 95 -76.6170
96 -76.5999 97 -76.3241 98 -76.4091 99 -76.0641 100 -76.4244
101 -74.5432 102 -38.9241 103 -40.6587 104 -38.9593 105 -40.6082
106 -38.9401 107 -40.7097 108 -38.9684 109 -40.6869 110 -40.5012
111 -40.3344 112 -40.5806 113 -40.2963 114 -40.1538 115 -40.6588
116 -38.5170 117 -38.5600
E-fermi : -1.0890 XC(G=0): -6.1446 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8972 2.00000
3 -21.8849 2.00000
4 -21.7610 2.00000
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160 -5.4077 2.00000
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162 -5.3752 2.00000
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184 -4.8086 2.00000
185 -4.7535 2.00000
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195 -4.5471 2.00000
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202 -4.4076 2.00000
203 -4.3600 2.00000
204 -4.3506 2.00000
205 -4.3289 2.00000
206 -4.3071 2.00000
207 -4.2939 2.00000
208 -4.2708 2.00000
209 -4.2586 2.00000
210 -4.2261 2.00000
211 -4.2063 2.00000
212 -4.1721 2.00000
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215 -4.0853 2.00000
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248 -3.3363 2.00000
249 -3.3161 2.00000
250 -3.2926 2.00000
251 -3.2652 2.00000
252 -3.2499 2.00000
253 -3.2356 2.00000
254 -3.2047 2.00000
255 -3.1908 2.00000
256 -3.1680 2.00000
257 -3.1451 2.00000
258 -3.1240 2.00000
259 -3.0986 2.00000
260 -3.0882 2.00000
261 -3.0770 2.00000
262 -3.0628 2.00000
263 -3.0379 2.00000
264 -3.0132 2.00000
265 -3.0034 2.00000
266 -2.9755 2.00000
267 -2.9717 2.00000
268 -2.9485 2.00000
269 -2.8816 2.00000
270 -2.8518 2.00000
271 -2.8162 2.00000
272 -2.7570 2.00000
273 -2.7270 2.00000
274 -2.6992 2.00000
275 -2.6626 2.00000
276 -2.5595 2.00000
277 -2.5023 2.00000
278 -2.4697 2.00000
279 -2.4243 2.00000
280 -1.2573 1.99991
281 2.5406 -0.00000
282 3.1350 -0.00000
283 3.6269 -0.00000
284 4.0423 -0.00000
285 4.3636 0.00000
286 4.4692 0.00000
287 4.5009 0.00000
288 4.5627 0.00000
289 4.6224 0.00000
290 4.8305 0.00000
291 4.8390 0.00000
292 5.1398 0.00000
293 5.1528 0.00000
294 5.1830 0.00000
295 5.2342 0.00000
296 5.2799 0.00000
297 5.3555 0.00000
298 5.3857 0.00000
299 5.4577 0.00000
300 5.4868 0.00000
301 5.5964 0.00000
302 5.6319 0.00000
303 5.7132 0.00000
304 5.7260 0.00000
305 5.8512 0.00000
306 5.9074 0.00000
307 5.9979 0.00000
308 6.0143 0.00000
309 6.0800 0.00000
310 6.1344 0.00000
311 6.1895 0.00000
312 6.2155 0.00000
313 6.2413 0.00000
314 6.2646 0.00000
315 6.3250 0.00000
316 6.3461 0.00000
317 6.3576 0.00000
318 6.4055 0.00000
319 6.4520 0.00000
320 6.5055 0.00000
321 6.5469 0.00000
322 6.5593 0.00000
323 6.5793 0.00000
324 6.5946 0.00000
325 6.6233 0.00000
326 6.6528 0.00000
327 6.6679 0.00000
328 6.7348 0.00000
329 6.7626 0.00000
330 6.7978 0.00000
331 6.8133 0.00000
332 6.8331 0.00000
333 6.8465 0.00000
334 6.8751 0.00000
335 6.8860 0.00000
336 6.9276 0.00000
337 6.9771 0.00000
338 7.0147 0.00000
339 7.0310 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4630 2.00000
2 -21.9719 2.00000
3 -21.8197 2.00000
4 -21.7252 2.00000
5 -21.7105 2.00000
6 -21.6214 2.00000
7 -21.5603 2.00000
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10 -21.3990 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
19.213 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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0.074 -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 57830.07383 57738.54284-69404.39960 -93.00292 458.04175 -186.20872
Hartree 67751.68996 67430.70728-57098.58690 -5.89553 480.28211 -125.64355
E(xc) -2611.08099 -2609.61941 -2611.20468 0.58655 -0.12751 -0.39322
Local ************************118599.08518 103.94114 -957.71556 281.42281
n-local -799.81480 -794.91849 -781.00180 -10.93977 -4.23529 0.21884
augment 335.26857 332.06731 329.72800 0.92872 1.61291 1.88975
Kinetic 10530.92029 10479.06958 10442.15082 11.84647 24.32158 26.69117
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.0959001 -24.2047902 -40.6317984 7.4646699 2.1800110 -2.0229248
in kB -12.3131791 -17.4332977 -29.2647130 5.3763661 1.5701347 -1.4569946
external PRESSURE = -19.6703966 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
-----------------------------------------------------------------------------------------------
0.485E+01 0.113E+02 0.738E+02 -.435E+01 -.104E+02 -.738E+02 -.464E+00 -.778E+00 -.198E-01 -.372E-04 -.120E-03 -.218E-03
0.235E+01 0.785E+01 0.232E+03 -.251E+01 -.764E+01 -.231E+03 0.802E-01 -.258E+00 -.298E+00 -.601E-05 -.475E-04 0.191E-03
0.450E+02 0.564E+02 -.459E+03 -.449E+02 -.575E+02 0.459E+03 -.680E-01 0.114E+01 0.366E+00 0.379E-04 -.271E-03 0.423E-03
0.245E+01 -.906E+01 0.508E+03 -.278E+01 0.117E+02 -.510E+03 0.324E+00 -.271E+01 0.147E+01 0.507E-04 -.194E-04 0.109E-03
0.182E+02 -.714E-01 -.767E+02 -.153E+02 0.149E+01 0.774E+02 -.292E+01 -.865E+00 -.122E+01 -.994E-04 -.653E-04 -.433E-03
0.815E+01 0.290E+00 0.376E+03 -.798E+01 -.103E+00 -.376E+03 -.185E+00 -.169E+00 0.295E+00 -.466E-04 -.529E-04 0.380E-03
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-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.244E-05 -.419E-04 -.313E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.220E+03 -.327E+01 -.211E+01 0.739E+01 0.263E-05 -.562E-04 -.358E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.260E-04 -.220E-04 -.582E-05
-.419E+02 -.147E+02 0.212E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.501E-05 0.669E-04 -.126E-03
-.354E+02 0.358E+02 -.268E+02 0.414E+02 -.384E+02 0.224E+02 -.593E+01 0.263E+01 0.431E+01 0.291E-05 -.552E-04 0.649E-05
0.446E+02 0.548E+02 -.980E+02 -.504E+02 -.594E+02 0.948E+02 0.580E+01 0.465E+01 0.322E+01 -.179E-04 -.108E-03 0.631E-04
0.449E+02 -.779E+02 -.146E+03 -.496E+02 0.846E+02 0.146E+03 0.476E+01 -.681E+01 0.446E+00 -.862E-04 -.231E-04 0.142E-03
-.246E+02 0.751E+02 -.164E+03 0.271E+02 -.829E+02 0.165E+03 -.243E+01 0.778E+01 -.572E+00 0.443E-04 -.411E-04 0.269E-03
0.329E+02 0.173E+01 -.202E+03 -.369E+02 -.469E+01 0.209E+03 0.406E+01 0.298E+01 -.658E+01 -.492E-05 0.417E-04 0.363E-03
-.892E+02 0.762E+01 -.165E+03 0.971E+02 -.829E+01 0.167E+03 -.802E+01 0.705E+00 -.199E+01 -.357E-04 0.688E-04 0.146E-03
-.558E+02 0.206E+02 -.130E+03 0.632E+02 -.242E+02 0.132E+03 -.735E+01 0.368E+01 -.104E+01 -.163E-03 0.791E-04 0.126E-03
0.320E+02 -.231E+02 -.596E+02 -.333E+02 0.231E+02 0.517E+02 0.126E+01 0.907E-01 0.803E+01 -.773E-04 0.733E-04 0.292E-03
-----------------------------------------------------------------------------------------------
-.139E+03 -.224E+02 0.992E+02 0.263E-12 0.316E-12 -.341E-12 0.139E+03 0.225E+02 -.992E+02 -.582E-03 0.686E-03 0.251E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.035167 0.103853 0.033041
3.64319 1.18663 7.19093 -0.077222 -0.052374 -0.092330
2.93077 0.85419 14.24423 -0.004205 -0.011217 0.001400
0.98016 3.85214 3.50165 -0.002334 -0.024028 -0.039511
0.91191 3.70066 10.83196 -0.070290 0.548385 -0.618206
3.42637 3.59238 5.35134 -0.005924 0.017004 -0.092903
3.36320 3.35739 12.55640 -0.007908 0.011797 0.039920
1.25716 6.12920 8.94385 -0.109126 -0.200744 0.241690
3.70061 6.06168 7.17946 -0.046522 -0.001869 0.036420
3.26511 5.74025 14.49928 -0.042397 -0.003588 -0.055565
1.10768 8.70983 3.42919 -0.002093 -0.007142 -0.050553
0.86185 8.51466 10.85531 0.459526 -0.361377 -0.024410
3.50580 8.47334 5.34819 -0.026251 -0.030256 -0.096115
3.38457 8.15568 12.63633 -0.018048 -0.012143 0.022235
6.08976 1.66641 9.05526 0.031273 -0.047367 -0.241159
8.47391 0.94253 7.21552 0.069192 -0.039868 -0.128250
7.94199 1.18812 14.44884 -0.016158 -0.000851 -0.004733
5.81565 3.57445 3.47499 0.049799 -0.007512 -0.024100
5.84833 4.11701 10.79491 -0.242751 0.871192 -0.181701
8.25403 3.36542 5.37144 0.012374 0.066339 -0.099538
8.18140 3.44902 12.55685 -0.009713 -0.001261 -0.014889
6.16166 6.59339 9.01815 -0.053725 -0.089563 0.092785
8.53625 5.87040 7.14229 0.069815 0.022520 0.014966
7.99810 6.37295 15.20492 0.005654 -0.026818 -0.030602
5.88685 8.45173 3.45303 0.041087 0.001456 -0.011937
5.75108 8.99104 10.84739 0.405756 -0.656101 0.588898
8.35242 8.26439 5.29994 0.009481 0.009843 -0.122928
8.21438 8.34776 12.75278 -0.005230 -0.056170 0.012372
9.41933 3.76270 15.25230 0.003323 0.013409 0.016370
5.29533 2.07516 15.15859 -0.007520 0.012214 -0.012757
5.56960 4.97785 16.20859 0.215740 -0.020561 0.081380
0.69799 0.14651 2.41642 -0.012551 -0.017280 0.024470
0.79461 0.27824 10.26788 -0.083278 -0.046448 0.049808
2.93808 2.34424 6.28344 0.006616 0.002811 0.042102
2.89427 1.81031 12.91554 -0.028357 0.008638 -0.007671
1.50512 2.61629 2.51596 0.002459 0.039054 0.014834
1.52236 2.69321 9.71735 -0.027363 -0.181614 -0.069121
4.07524 4.76882 6.27120 0.022294 -0.069400 -0.004401
3.50878 4.24418 13.92739 0.045596 -0.062685 -0.011923
4.53334 3.00847 4.30796 0.030915 -0.021873 0.015813
4.37021 3.65170 11.25589 -0.457178 -0.659222 1.112181
2.17067 4.24195 4.54961 -0.035905 0.019546 0.024113
1.94046 3.97126 12.02097 0.018394 0.013642 0.006920
2.60550 0.68284 8.34240 0.017247 -0.005984 -0.003823
1.45929 0.68001 14.91988 0.000853 -0.002671 0.018832
0.13701 1.40821 7.86991 -0.029141 0.021843 -0.008015
8.72781 2.24982 15.43613 0.028872 -0.013814 0.000047
0.49536 5.06854 2.56549 -0.006014 -0.018834 0.027617
0.69133 5.13438 10.09884 -0.297931 0.171156 -0.492249
3.00486 7.23003 6.27931 -0.011785 0.049414 -0.004620
3.76472 6.71308 13.27752 -0.028205 0.014332 -0.042463
1.61609 7.42942 2.49391 0.004139 0.005702 0.026739
1.40408 7.58213 9.65039 -0.058967 0.129889 -0.038451
4.11017 9.66701 6.28089 0.020562 -0.020205 0.031184
3.66182 9.20879 13.84184 -0.003678 0.019310 0.001844
4.64460 7.88531 4.34328 0.011442 0.004001 0.037652
4.28641 8.47814 11.32577 0.184418 -0.060164 -0.028132
2.27596 9.10900 4.49739 -0.010652 0.024863 0.039801
1.83216 8.34879 12.16386 -0.013169 0.053025 -0.001637
2.70045 5.62431 8.39224 0.071176 0.016569 -0.070564
0.28041 6.25708 7.65577 -0.020037 0.059521 -0.085566
8.98665 5.21693 15.92699 -0.037021 -0.004643 -0.001015
5.43753 9.62382 2.44379 0.011242 -0.012547 0.017506
5.60880 0.78033 10.33861 0.068470 -0.060760 0.260960
7.96584 1.89758 6.00423 -0.025020 0.019975 0.047674
7.66019 1.96883 13.03392 0.001365 0.001026 0.006025
6.33914 2.30596 2.53196 -0.011518 0.025310 0.010520
6.42018 3.16217 9.60558 0.084502 -0.052588 0.209424
8.56655 4.33340 6.63840 -0.012671 -0.088960 -0.029347
9.02570 4.17174 13.72139 0.018623 -0.001594 -0.015251
9.50238 3.20729 4.35038 0.047868 -0.033843 0.007841
9.22310 3.17975 11.40751 1.103958 -0.321749 -1.753945
6.98005 3.94776 4.55312 -0.040605 0.011278 0.019187
6.88466 4.24558 12.04959 -0.002877 -0.008502 -0.007503
7.39455 0.94838 8.42524 -0.095093 0.025773 0.090503
6.50943 0.93408 15.22186 -0.012217 0.016370 -0.012384
4.95317 1.81032 7.91203 0.081276 0.016318 0.099528
3.82555 1.47146 15.48556 0.013371 0.018791 -0.027093
5.40081 4.76328 2.47208 -0.006858 -0.004233 -0.004385
5.72889 5.64051 10.25825 -0.199694 0.058183 -0.330714
8.05086 6.77733 5.88571 -0.034216 0.039701 0.009797
8.24797 7.00334 13.69470 0.011170 0.006781 0.015271
6.37924 7.16884 2.51406 0.011194 0.018919 0.018361
6.31915 8.09314 9.62248 -0.011465 0.133338 -0.037548
8.66875 9.20291 6.59193 0.011736 -0.017779 0.028473
8.65813 9.54214 13.90100 0.003144 0.015056 -0.003437
9.59971 8.13111 4.27945 0.059378 -0.027812 0.025588
9.12757 8.07245 11.38136 -0.594347 0.531000 1.481197
7.08244 8.86113 4.48485 -0.049170 0.038094 0.005851
6.76114 8.82690 12.16159 0.012871 0.006259 0.012388
7.56425 6.05952 8.42406 -0.028167 -0.005523 0.003995
6.57509 5.58478 15.07149 -0.051476 0.003165 -0.019511
5.06937 6.63853 7.82524 0.015722 0.022800 -0.038324
4.13949 5.70345 15.90782 -0.091570 0.072309 -0.029764
5.58648 3.33936 16.12587 0.002931 0.034471 -0.048518
5.24491 2.51839 13.56533 -0.015948 -0.042079 0.007087
8.04879 7.53964 16.35035 -0.025940 -0.015221 -0.006711
1.19895 3.55964 15.76990 0.004950 0.000695 0.003175
1.77746 6.30196 14.85954 -0.003257 -0.048111 -0.002060
6.04469 5.35626 17.73389 -0.009747 0.007796 -0.068158
3.74475 6.61825 18.67789 -0.286004 0.162778 0.030991
1.00570 1.09031 2.51267 0.003457 -0.016424 -0.014521
1.94674 2.90037 1.69924 0.007666 -0.015717 -0.006673
0.93543 5.96285 2.56643 0.010695 0.011619 -0.012915
2.04724 7.67811 1.65985 0.000511 -0.016964 0.000226
5.77267 0.81621 2.53088 0.002962 -0.015727 -0.028897
6.71537 2.57148 1.67677 0.000280 -0.012527 0.001965
5.77530 5.68547 2.53725 0.013452 0.018593 -0.012239
6.76885 7.42156 1.66092 0.003808 -0.019662 0.002899
6.00587 2.17732 13.04301 -0.005902 -0.007230 -0.032383
0.77207 0.11960 14.50713 0.017606 0.001378 -0.000994
7.48388 8.32526 16.26658 -0.014664 -0.035305 -0.029693
1.46883 2.62047 15.82450 0.021362 -0.018147 0.006176
1.32073 5.93425 15.63719 0.044061 0.013760 0.063857
6.99075 5.26081 17.93805 -0.048947 0.036758 0.029583
4.60991 6.18209 18.77749 0.073227 0.003756 0.020571
3.61680 6.59573 17.70866 -0.050008 0.031275 0.192756
-----------------------------------------------------------------------------------
total drift: 0.055197 0.097015 0.027579
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1442334951 eV
energy without entropy= -847.1558293444 energy(sigma->0) = -847.14809878
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.502 2.118
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.530 2.152
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 0.623 0.969 0.492 2.085
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 0.982 0.513 2.116
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 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.468 2.030
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.602 0.903 0.442 1.948
29 0.624 0.960 0.477 2.061
30 0.628 0.976 0.492 2.096
31 0.626 0.973 0.493 2.091
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 4.227
35 1.237 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 3.002 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 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 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.988 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 2.990 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.949 0.006 4.196
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.993 0.007 4.242
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.996 0.006 4.240
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 2.968 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 2.976 0.005 4.210
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.951 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.962 0.006 4.207
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.241 2.983 0.007 4.230
93 1.231 3.007 0.005 4.242
94 1.238 2.975 0.006 4.219
95 1.233 2.990 0.005 4.228
96 1.244 2.986 0.010 4.240
97 1.243 2.957 0.011 4.210
98 1.245 2.959 0.011 4.215
99 1.243 2.962 0.011 4.215
100 1.240 2.965 0.010 4.215
101 1.249 2.937 0.015 4.202
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 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.151 0.006 0.000 0.157
116 0.156 0.006 0.000 0.162
117 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 108.13 239.34 16.13 363.60
total amount of memory used by VASP MPI-rank0 426147. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12081. 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): 1070.351
User time (sec): 886.308
System time (sec): 184.043
Elapsed time (sec): 1071.698
Maximum memory used (kb): 941528.
Average memory used (kb): N/A
Minor page faults: 306662
Major page faults: 0
Voluntary context switches: 22685