iterations/neb0_image02_iter70_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 22:18:00
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- 51 1.62 57 1.62 55 1.63 59 1.64
15 0.625 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.870 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 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 1.63 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 0.571 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 0.407 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 1.63
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 14 1.62 26 1.62
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.857 0.519- 14 1.64 12 1.64
60 0.277 0.577 0.358- 8 1.63 9 1.63
61 0.029 0.642 0.327- 23 1.62 8 1.62
62 0.922 0.535 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- 17 1.64 21 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 0.888 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 0.674 0.573 0.644- 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 0.689- 30 1.62 31 1.64
96 0.538 0.259 0.579- 110 0.98 30 1.65
97 0.826 0.774 0.698- 112 0.97 24 1.63
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 0.621 0.549 0.757- 115 0.97 31 1.64
101 0.384 0.680 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 0.224 0.557- 96 0.98
111 0.079 0.012 0.619- 45 0.98
112 0.768 0.855 0.694- 97 0.97
113 0.151 0.269 0.675- 98 0.98
114 0.135 0.609 0.667- 99 0.97
115 0.718 0.539 0.766- 100 0.97
116 0.473 0.634 0.801- 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
0.300879750 0.087576740 0.608033060
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345130630 0.344593420 0.536002790
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.334719380 0.589307700 0.618952580
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347460300 0.836940710 0.539395060
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.815063380 0.121841650 0.616719170
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839562460 0.353917200 0.535977070
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.820591880 0.654205680 0.649123670
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842957810 0.856585970 0.544375010
0.966521450 0.386221020 0.651066500
0.543379420 0.213036450 0.647144300
0.571365630 0.510844310 0.692096960
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.297288760 0.185739040 0.551358640
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360009810 0.435546570 0.594468390
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199119830 0.407460360 0.513113600
0.267386660 0.070075480 0.356091680
0.149853800 0.069765500 0.636849860
0.014060210 0.144516440 0.335923740
0.895694200 0.230879540 0.658869590
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.386393220 0.689005430 0.566726550
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.375897600 0.945058700 0.590871120
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.188020700 0.856825670 0.519172090
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.922301250 0.535462270 0.679795910
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.786077970 0.201895450 0.556336310
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.926071310 0.428069470 0.585705830
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706532320 0.435706730 0.514341060
0.758857240 0.097326340 0.359627710
0.667984910 0.095866020 0.649764640
0.508313220 0.185781620 0.337721450
0.392732060 0.150922600 0.661032930
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.846133540 0.718638420 0.584618610
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.888413080 0.979251620 0.593384940
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693871660 0.905872850 0.519123680
0.776272950 0.621851440 0.359577360
0.674390110 0.573303130 0.643616250
0.520238550 0.681272050 0.334016810
0.424573530 0.585271560 0.679080920
0.573105950 0.342809070 0.688508190
0.538415730 0.258807760 0.579159410
0.826214340 0.774062020 0.697892890
0.122907650 0.365398960 0.673168440
0.182032440 0.646849340 0.634110170
0.620665810 0.548823710 0.757183690
0.384020340 0.679521310 0.797043710
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
0.616404050 0.223532370 0.556815490
0.079306760 0.012277760 0.619253430
0.768088040 0.854502690 0.694394640
0.150657320 0.268991320 0.675493270
0.134838430 0.608945100 0.667193550
0.717871150 0.539316460 0.765785360
0.472555870 0.634042350 0.801126610
0.371084530 0.677319640 0.755679090
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
0.30087975 0.08757674 0.60803306
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34513063 0.34459342 0.53600279
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33471938 0.58930770 0.61895258
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34746030 0.83694071 0.53939506
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81506338 0.12184165 0.61671917
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83956246 0.35391720 0.53597707
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.82059188 0.65420568 0.64912367
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84295781 0.85658597 0.54437501
0.96652145 0.38622102 0.65106650
0.54337942 0.21303645 0.64714430
0.57136563 0.51084431 0.69209696
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29728876 0.18573904 0.55135864
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36000981 0.43554657 0.59446839
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19911983 0.40746036 0.51311360
0.26738666 0.07007548 0.35609168
0.14985380 0.06976550 0.63684986
0.01406021 0.14451644 0.33592374
0.89569420 0.23087954 0.65886959
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38639322 0.68900543 0.56672655
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37589760 0.94505870 0.59087112
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18802070 0.85682567 0.51917209
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92230125 0.53546227 0.67979591
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78607797 0.20189545 0.55633631
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92607131 0.42806947 0.58570583
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70653232 0.43570673 0.51434106
0.75885724 0.09732634 0.35962771
0.66798491 0.09586602 0.64976464
0.50831322 0.18578162 0.33772145
0.39273206 0.15092260 0.66103293
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84613354 0.71863842 0.58461861
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88841308 0.97925162 0.59338494
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69387166 0.90587285 0.51912368
0.77627295 0.62185144 0.35957736
0.67439011 0.57330313 0.64361625
0.52023855 0.68127205 0.33401681
0.42457353 0.58527156 0.67908092
0.57310595 0.34280907 0.68850819
0.53841573 0.25880776 0.57915941
0.82621434 0.77406202 0.69789289
0.12290765 0.36539896 0.67316844
0.18203244 0.64684934 0.63411017
0.62066581 0.54882371 0.75718369
0.38402034 0.67952131 0.79704371
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
0.61640405 0.22353237 0.55681549
0.07930676 0.01227776 0.61925343
0.76808804 0.85450269 0.69439464
0.15065732 0.26899132 0.67549327
0.13483843 0.60894510 0.66719355
0.71787115 0.53931646 0.76578536
0.47255587 0.63404235 0.80112661
0.37108453 0.67731964 0.75567909
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.93186857 0.85337578 14.24480396
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36306330 3.35782855 12.55730184
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.26161275 5.74240281 14.50062298
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38576435 8.15541810 12.63677486
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.94223840 1.18726403 14.44829936
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.18096527 3.44868245 12.55669928
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.99610987 6.37478949 15.20746162
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.21405065 8.34684780 12.75344353
9.41809430 3.76346121 15.25297762
5.29486295 2.07589534 15.16108957
5.56756954 4.97783043 16.21422611
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.89687681 1.80990064 12.91705378
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.50805079 4.24410515 13.92701521
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94028734 3.97042414 12.02106122
2.60550118 0.68283790 8.34240193
1.46022338 0.67981736 14.91991473
0.13700719 1.40821444 7.86991389
8.72793091 2.24976412 15.43578592
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.76513918 6.71388939 13.27708826
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.66286650 9.20895439 13.84273952
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83213387 8.34918351 12.16299759
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.98719852 5.21771571 15.92604104
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65979528 1.96733387 13.03366904
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.02393519 4.17124590 13.72172876
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88467702 4.24566580 12.04981776
7.39454778 0.94837900 8.42524291
6.50905872 0.93414918 15.22247806
4.95316668 1.81031556 7.91203006
3.82690687 1.47063811 15.48646795
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.24499598 7.00264273 13.69625772
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.65698134 9.54214115 13.90163249
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.76130749 8.82711493 12.16186346
7.56425203 6.05951942 8.42406333
6.57147304 5.58644916 15.07843555
5.06937091 6.63853286 7.82523894
4.13718034 5.70307337 15.90929049
5.58452777 3.34044128 16.13014955
5.24649517 2.52190563 13.56836133
8.05089692 7.54270802 16.35001130
1.19765147 3.56056439 15.77077480
1.77378235 6.30310696 14.85573015
6.04796627 5.34791385 17.73905719
3.74201708 6.62147309 18.67288498
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
6.00643831 2.17817094 13.04489512
0.77279045 0.11963842 14.50767120
7.48449565 8.32654765 16.26805542
1.46805314 2.62113750 15.82524017
1.31390881 5.93375592 15.63079699
6.99516620 5.25527217 17.94057436
4.60473562 6.17831155 18.76853786
3.61596641 6.60001931 17.70380790
--------------------------------------------------------------------------------------------------------
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 426151. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12085. 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 1350
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) : 0.4234446E+04 (-0.2386601E+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 = 46144.57675001
-Hartree energ DENC = -76248.31205603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.01212916
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01200782
eigenvalues EBANDS = -1934.90297121
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.44577615 eV
energy without entropy = 4234.43376833 energy(sigma->0) = 4234.44177354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664977E+04 (-0.4563184E+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 = 46144.57675001
-Hartree energ DENC = -76248.31205603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.01212916
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02405096
eigenvalues EBANDS = -6599.89228444
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.53149394 eV
energy without entropy = -430.55554490 energy(sigma->0) = -430.53951093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128733E+03 (-0.5106651E+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 = 46144.57675001
-Hartree energ DENC = -76248.31205603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.01212916
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01227531
eigenvalues EBANDS = -7112.75379439
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.40477955 eV
energy without entropy = -943.41705485 energy(sigma->0) = -943.40887132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1218712E+02 (-0.1214203E+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 = 46144.57675001
-Hartree energ DENC = -76248.31205603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.01212916
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01218820
eigenvalues EBANDS = -7124.94082267
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.59189493 eV
energy without entropy = -955.60408313 energy(sigma->0) = -955.59595767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4004237E+00 (-0.3998844E+00)
number of electron 559.9999858 magnetization
augmentation part 51.8862026 magnetization
Broyden mixing:
rms(total) = 0.81262E+01 rms(broyden)= 0.81206E+01
rms(prec ) = 0.84376E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.57675001
-Hartree energ DENC = -76248.31205603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.01212916
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01216657
eigenvalues EBANDS = -7125.34122471
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.99231859 eV
energy without entropy = -956.00448516 energy(sigma->0) = -955.99637412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080250E+03 (-0.4705128E+02)
number of electron 559.9999885 magnetization
augmentation part 42.2476776 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= 1.1351
1.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.57675001
-Hartree energ DENC = -77552.09170199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.95832040
PAW double counting = 45925.80295578 -45529.17226360
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5773.77014038
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.96731297 eV
energy without entropy = -847.97890879 energy(sigma->0) = -847.97117824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4695808E+00 (-0.1439312E+01)
number of electron 559.9999886 magnetization
augmentation part 41.5676238 magnetization
Broyden mixing:
rms(total) = 0.14617E+01 rms(broyden)= 0.14615E+01
rms(prec ) = 0.14897E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
1.2792 1.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.57675001
-Hartree energ DENC = -77759.86975633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.13239643
PAW double counting = 65615.24776392 -65218.29519851
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5577.01845453
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.49773217 eV
energy without entropy = -847.50932802 energy(sigma->0) = -847.50159745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3362040E+00 (-0.9581542E-01)
number of electron 559.9999885 magnetization
augmentation part 41.7802778 magnetization
Broyden mixing:
rms(total) = 0.59266E+00 rms(broyden)= 0.59265E+00
rms(prec ) = 0.60993E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5581
1.0867 1.0867 2.5009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.57675001
-Hartree energ DENC = -77856.17370623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.10564359
PAW double counting = 75674.59688189 -75277.70384525
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5484.29201900
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16152816 eV
energy without entropy = -847.17312401 energy(sigma->0) = -847.16539344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4667408E-01 (-0.4079979E-01)
number of electron 559.9999885 magnetization
augmentation part 41.7060210 magnetization
Broyden mixing:
rms(total) = 0.85533E-01 rms(broyden)= 0.85488E-01
rms(prec ) = 0.96100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5004
2.5210 1.0377 1.0377 1.4051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.57675001
-Hartree energ DENC = -77979.46692196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01193408
PAW double counting = 83517.53625216 -83121.21632544
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5366.28530976
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11485408 eV
energy without entropy = -847.12644993 energy(sigma->0) = -847.11871937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.6650741E-02 (-0.7172350E-02)
number of electron 559.9999885 magnetization
augmentation part 41.6626211 magnetization
Broyden mixing:
rms(total) = 0.59168E-01 rms(broyden)= 0.59138E-01
rms(prec ) = 0.67390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3859
2.5544 1.6687 1.0276 1.0276 0.6512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.57675001
-Hartree energ DENC = -78002.33318945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56423583
PAW double counting = 83079.94701227 -82683.59115095
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5344.01392938
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12150482 eV
energy without entropy = -847.13310067 energy(sigma->0) = -847.12537011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1274405E-04 (-0.6686641E-03)
number of electron 559.9999885 magnetization
augmentation part 41.6762079 magnetization
Broyden mixing:
rms(total) = 0.33414E-01 rms(broyden)= 0.33411E-01
rms(prec ) = 0.42258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4738
2.5023 2.2516 1.0324 1.0324 1.0120 1.0120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.57675001
-Hartree energ DENC = -78012.91765535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66843988
PAW double counting = 82867.12401826 -82470.68643055
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5333.61540666
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12151757 eV
energy without entropy = -847.13311342 energy(sigma->0) = -847.12538285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.1563604E-02 (-0.6929547E-03)
number of electron 559.9999885 magnetization
augmentation part 41.6765413 magnetization
Broyden mixing:
rms(total) = 0.11781E-01 rms(broyden)= 0.11769E-01
rms(prec ) = 0.20854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5034
2.9555 2.5213 1.1473 1.1473 0.8988 0.9269 0.9269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.57675001
-Hartree energ DENC = -78029.52371133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80783333
PAW double counting = 82548.47533421 -82151.97261174
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5317.21544249
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12308117 eV
energy without entropy = -847.13467702 energy(sigma->0) = -847.12694646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.3637105E-02 (-0.4402351E-03)
number of electron 559.9999885 magnetization
augmentation part 41.6817829 magnetization
Broyden mixing:
rms(total) = 0.13445E-01 rms(broyden)= 0.13439E-01
rms(prec ) = 0.17556E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5045
3.1262 2.5412 1.1460 1.1460 1.1473 1.1473 0.8908 0.8908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.57675001
-Hartree energ DENC = -78041.97189789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87734350
PAW double counting = 82450.03914131 -82053.48749112
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5304.88933093
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12671828 eV
energy without entropy = -847.13831413 energy(sigma->0) = -847.13058356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4270286E-02 (-0.2884568E-03)
number of electron 559.9999885 magnetization
augmentation part 41.6813062 magnetization
Broyden mixing:
rms(total) = 0.93036E-02 rms(broyden)= 0.92952E-02
rms(prec ) = 0.12144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5953
3.4988 2.4650 2.1504 1.1354 1.1354 0.8960 1.0394 1.0186 1.0186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.57675001
-Hartree energ DENC = -78049.20940466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90223111
PAW double counting = 82501.54730565 -82104.99522794
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5297.68140958
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13098856 eV
energy without entropy = -847.14258441 energy(sigma->0) = -847.13485385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4810938E-02 (-0.1165614E-03)
number of electron 559.9999885 magnetization
augmentation part 41.6790893 magnetization
Broyden mixing:
rms(total) = 0.34330E-02 rms(broyden)= 0.34268E-02
rms(prec ) = 0.53241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7104
4.8086 2.7681 2.4879 1.0834 1.0834 1.0807 1.0807 0.9143 0.9143 0.8824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.57675001
-Hartree energ DENC = -78057.35582057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93620873
PAW double counting = 82593.96760880 -82197.42337722
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5289.56593609
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13579950 eV
energy without entropy = -847.14739535 energy(sigma->0) = -847.13966478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2338366E-02 (-0.4128279E-04)
number of electron 559.9999885 magnetization
augmentation part 41.6779130 magnetization
Broyden mixing:
rms(total) = 0.36224E-02 rms(broyden)= 0.36211E-02
rms(prec ) = 0.42995E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7181
5.3407 2.8295 2.4681 1.0358 1.0358 1.2382 1.0193 1.0193 1.1003 0.8563
0.9558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.57675001
-Hartree energ DENC = -78061.51823952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94035515
PAW double counting = 82614.04455710 -82217.50450135
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.40582609
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13813787 eV
energy without entropy = -847.14973372 energy(sigma->0) = -847.14200315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1090845E-02 (-0.1988593E-04)
number of electron 559.9999885 magnetization
augmentation part 41.6780281 magnetization
Broyden mixing:
rms(total) = 0.24922E-02 rms(broyden)= 0.24906E-02
rms(prec ) = 0.29613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7241
5.6540 2.8232 2.4542 1.3731 1.2766 1.2766 0.9969 0.9969 1.0526 1.0526
0.8663 0.8663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.57675001
-Hartree energ DENC = -78062.64457629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93526627
PAW double counting = 82597.99065941 -82201.45130463
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.27479032
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13922871 eV
energy without entropy = -847.15082456 energy(sigma->0) = -847.14309399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.7163858E-03 (-0.2954941E-05)
number of electron 559.9999885 magnetization
augmentation part 41.6783186 magnetization
Broyden mixing:
rms(total) = 0.13159E-02 rms(broyden)= 0.13156E-02
rms(prec ) = 0.16885E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8639
6.8399 3.2106 2.5254 2.4783 0.9722 0.9722 1.1765 1.1765 0.8692 1.0332
1.0332 0.9720 0.9720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.57675001
-Hartree energ DENC = -78063.32284633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93202500
PAW double counting = 82587.48810890 -82190.94919086
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.59355865
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13994510 eV
energy without entropy = -847.15154095 energy(sigma->0) = -847.14381038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.5371734E-03 (-0.3917940E-05)
number of electron 559.9999885 magnetization
augmentation part 41.6786293 magnetization
Broyden mixing:
rms(total) = 0.67694E-03 rms(broyden)= 0.67617E-03
rms(prec ) = 0.83447E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8602
7.0859 3.4324 2.6257 2.4842 0.9893 0.9893 1.2257 1.2257 1.0259 1.0259
0.8720 0.8720 1.0941 1.0941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.57675001
-Hartree energ DENC = -78064.02110576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92970146
PAW double counting = 82581.45736562 -82184.91921231
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.89274813
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14048227 eV
energy without entropy = -847.15207812 energy(sigma->0) = -847.14434755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.1041556E-03 (-0.2972285E-05)
number of electron 559.9999885 magnetization
augmentation part 41.6783413 magnetization
Broyden mixing:
rms(total) = 0.66133E-03 rms(broyden)= 0.66029E-03
rms(prec ) = 0.73752E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8239
7.3461 3.5780 2.8185 2.4782 1.2520 1.2520 0.9836 0.9836 1.2001 0.9058
0.9058 1.0507 1.0072 0.7986 0.7986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.57675001
-Hartree energ DENC = -78064.18099124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93246801
PAW double counting = 82582.59117058 -82186.05289603
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.73585459
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14058643 eV
energy without entropy = -847.15218228 energy(sigma->0) = -847.14445171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3542349E-04 (-0.3473280E-06)
number of electron 559.9999885 magnetization
augmentation part 41.6784971 magnetization
Broyden mixing:
rms(total) = 0.57615E-03 rms(broyden)= 0.57611E-03
rms(prec ) = 0.62343E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8273
7.3847 3.7698 2.8225 2.4504 1.7382 1.2228 1.2228 1.0538 1.0538 0.8617
0.8930 0.8930 0.9614 0.9614 0.9742 0.9742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.57675001
-Hartree energ DENC = -78064.23507028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93214966
PAW double counting = 82581.99518868 -82185.45579190
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.68261486
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14062185 eV
energy without entropy = -847.15221770 energy(sigma->0) = -847.14448713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1941548E-04 (-0.2055607E-06)
number of electron 559.9999885 magnetization
augmentation part 41.6785357 magnetization
Broyden mixing:
rms(total) = 0.26229E-03 rms(broyden)= 0.26219E-03
rms(prec ) = 0.29727E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9053
7.7780 4.6932 2.9447 2.4963 2.2589 0.9929 0.9929 1.2170 1.2170 0.9842
0.9842 1.0199 1.0199 1.0729 0.9988 0.8601 0.8601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.57675001
-Hartree energ DENC = -78064.27999969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93272998
PAW double counting = 82584.31203732 -82187.77210811
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.63881761
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14064127 eV
energy without entropy = -847.15223711 energy(sigma->0) = -847.14450655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8272960E-05 (-0.1608792E-06)
number of electron 559.9999885 magnetization
augmentation part 41.6785357 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46144.57675001
-Hartree energ DENC = -78064.34590908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93347036
PAW double counting = 82584.79761764 -82188.25747101
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.57387430
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14064954 eV
energy without entropy = -847.15224539 energy(sigma->0) = -847.14451482
--------------------------------------------------------------------------------------------------------
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 -90.3320 2 -90.3102 3 -90.2588 4 -89.9512 5 -90.0719
6 -90.2235 7 -90.4317 8 -90.1785 9 -90.2463 10 -90.2600
11 -89.9224 12 -90.4601 13 -90.2102 14 -90.3854 15 -90.4738
16 -90.2921 17 -91.2163 18 -89.9666 19 -90.4206 20 -90.1951
21 -90.4961 22 -90.2553 23 -90.1765 24 -90.6845 25 -89.9443
26 -90.6127 27 -90.1884 28 -91.2098 29 -90.8004 30 -90.6976
31 -90.5110 32 -75.4355 33 -76.3625 34 -76.1578 35 -76.0211
36 -76.4500 37 -76.1386 38 -76.1473 39 -75.9615 40 -76.0614
41 -76.2565 42 -76.0695 43 -75.7254 44 -76.2108 45 -76.3392
46 -76.2132 47 -76.7856 48 -75.4645 49 -75.9755 50 -76.1058
51 -76.2245 52 -76.4151 53 -76.1899 54 -76.1655 55 -76.2321
56 -76.0482 57 -76.3739 58 -76.0488 59 -76.3662 60 -76.1229
61 -76.0730 62 -76.5215 63 -75.4661 64 -76.5360 65 -76.1401
66 -76.9631 67 -76.5044 68 -76.4487 69 -76.1213 70 -76.6330
71 -76.0720 72 -76.3858 73 -76.0568 74 -76.5695 75 -76.2877
76 -76.8049 77 -76.3034 78 -76.4131 79 -75.4923 80 -76.1265
81 -76.0916 82 -76.5402 83 -76.4852 84 -76.2634 85 -76.1665
86 -76.9982 87 -76.0467 88 -76.5517 89 -76.0385 90 -76.5152
91 -76.1878 92 -76.3033 93 -76.1978 94 -76.3967 95 -76.6089
96 -76.5862 97 -76.3373 98 -76.4106 99 -76.0871 100 -76.4314
101 -74.5523 102 -38.9232 103 -40.6580 104 -38.9585 105 -40.6075
106 -38.9391 107 -40.7089 108 -38.9675 109 -40.6860 110 -40.4821
111 -40.3397 112 -40.6008 113 -40.2932 114 -40.1715 115 -40.6662
116 -38.5185 117 -38.5728
E-fermi : -1.0969 XC(G=0): -6.1447 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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265 -3.0027 2.00000
266 -2.9769 2.00000
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270 -2.8500 2.00000
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272 -2.7566 2.00000
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275 -2.6607 2.00000
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277 -2.5012 2.00000
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279 -2.4232 2.00000
280 -1.2652 1.99992
281 2.5390 -0.00000
282 3.1359 -0.00000
283 3.6267 -0.00000
284 4.0375 -0.00000
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286 4.4698 0.00000
287 4.5013 0.00000
288 4.5620 0.00000
289 4.6211 0.00000
290 4.8286 0.00000
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297 5.3542 0.00000
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299 5.4571 0.00000
300 5.4862 0.00000
301 5.5969 0.00000
302 5.6334 0.00000
303 5.7120 0.00000
304 5.7278 0.00000
305 5.8518 0.00000
306 5.9077 0.00000
307 5.9979 0.00000
308 6.0140 0.00000
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310 6.1337 0.00000
311 6.1906 0.00000
312 6.2169 0.00000
313 6.2412 0.00000
314 6.2638 0.00000
315 6.3257 0.00000
316 6.3467 0.00000
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319 6.4503 0.00000
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324 6.5942 0.00000
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335 6.8875 0.00000
336 6.9283 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 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
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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 57807.18764 57721.92933-69384.72878 -93.78302 455.58374 -185.66660
Hartree 67730.30959 67413.64769-57079.49147 -6.15254 478.69598 -124.71548
E(xc) -2611.07003 -2609.60690 -2611.19740 0.58722 -0.12686 -0.39579
Local ************************118560.18342 104.85284 -953.67503 279.72186
n-local -799.85904 -794.92909 -781.04567 -10.98704 -4.28341 0.21822
augment 335.27550 332.06426 329.74946 0.93697 1.61819 1.90017
Kinetic 10530.80247 10478.86736 10442.30769 11.98293 24.40123 26.85615
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.2748664 -24.2125912 -40.6255494 7.4373592 2.2138563 -2.0814732
in kB -12.4420781 -17.4389163 -29.2602122 5.3566958 1.5945115 -1.4991637
external PRESSURE = -19.7137355 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
-----------------------------------------------------------------------------------------------
0.484E+01 0.113E+02 0.738E+02 -.434E+01 -.104E+02 -.737E+02 -.464E+00 -.778E+00 -.211E-01 -.362E-04 -.117E-03 -.234E-03
0.235E+01 0.784E+01 0.232E+03 -.251E+01 -.764E+01 -.231E+03 0.805E-01 -.258E+00 -.298E+00 -.423E-05 -.453E-04 0.183E-03
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0.245E+01 -.906E+01 0.508E+03 -.277E+01 0.117E+02 -.510E+03 0.324E+00 -.271E+01 0.147E+01 0.376E-04 -.145E-04 0.133E-03
0.182E+02 -.963E-01 -.768E+02 -.153E+02 0.150E+01 0.774E+02 -.293E+01 -.860E+00 -.123E+01 -.895E-04 -.535E-04 -.436E-03
0.815E+01 0.290E+00 0.375E+03 -.798E+01 -.103E+00 -.376E+03 -.185E+00 -.169E+00 0.295E+00 -.443E-04 -.516E-04 0.392E-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 0.276E-05 -.424E-04 -.306E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.111E-04 -.493E-04 -.547E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.237E-04 -.191E-04 -.402E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.124E-04 0.723E-04 -.141E-03
-.352E+02 0.359E+02 -.268E+02 0.411E+02 -.385E+02 0.225E+02 -.590E+01 0.264E+01 0.430E+01 0.245E-05 -.524E-04 0.453E-05
0.447E+02 0.548E+02 -.980E+02 -.505E+02 -.594E+02 0.947E+02 0.581E+01 0.465E+01 0.322E+01 -.153E-04 -.108E-03 0.618E-04
0.451E+02 -.778E+02 -.146E+03 -.499E+02 0.846E+02 0.146E+03 0.479E+01 -.682E+01 0.433E+00 -.904E-04 -.216E-04 0.144E-03
-.247E+02 0.751E+02 -.164E+03 0.271E+02 -.829E+02 0.165E+03 -.243E+01 0.777E+01 -.570E+00 0.467E-04 -.342E-04 0.269E-03
0.329E+02 0.181E+01 -.202E+03 -.370E+02 -.478E+01 0.209E+03 0.409E+01 0.299E+01 -.655E+01 0.648E-05 0.498E-04 0.343E-03
-.892E+02 0.741E+01 -.164E+03 0.972E+02 -.805E+01 0.166E+03 -.802E+01 0.683E+00 -.196E+01 -.357E-04 0.683E-04 0.150E-03
-.553E+02 0.210E+02 -.130E+03 0.627E+02 -.248E+02 0.131E+03 -.731E+01 0.372E+01 -.101E+01 -.158E-03 0.765E-04 0.128E-03
0.318E+02 -.234E+02 -.596E+02 -.331E+02 0.233E+02 0.517E+02 0.124E+01 0.834E-01 0.805E+01 -.740E-04 0.706E-04 0.288E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.225E+02 0.990E+02 0.133E-11 0.437E-12 0.966E-12 0.138E+03 0.226E+02 -.990E+02 -.552E-03 0.880E-03 0.245E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.034600 0.103592 0.034875
3.64319 1.18663 7.19093 -0.077533 -0.052251 -0.091254
2.93187 0.85338 14.24480 -0.003406 0.018294 0.017449
0.98016 3.85214 3.50165 -0.002409 -0.024021 -0.038680
0.91191 3.70066 10.83196 -0.073498 0.544265 -0.622328
3.42637 3.59238 5.35134 -0.005983 0.016879 -0.092097
3.36306 3.35783 12.55730 0.005233 -0.004044 0.011225
1.25716 6.12920 8.94385 -0.108628 -0.198564 0.241984
3.70061 6.06168 7.17946 -0.046939 -0.002007 0.036996
3.26161 5.74240 14.50062 0.053711 -0.103231 -0.123171
1.10768 8.70983 3.42919 -0.002171 -0.007076 -0.049728
0.86185 8.51466 10.85531 0.458541 -0.357470 -0.034414
3.50580 8.47334 5.34819 -0.026290 -0.030131 -0.095359
3.38576 8.15542 12.63677 -0.072178 0.038088 -0.000974
6.08976 1.66641 9.05526 0.031013 -0.046725 -0.240376
8.47391 0.94253 7.21552 0.069647 -0.039577 -0.127319
7.94224 1.18726 14.44830 -0.055779 0.036808 0.034112
5.81565 3.57445 3.47499 0.049714 -0.007493 -0.023383
5.84833 4.11701 10.79491 -0.246678 0.868581 -0.175438
8.25403 3.36542 5.37144 0.012281 0.066172 -0.098791
8.18097 3.44868 12.55670 -0.012220 -0.031223 -0.011226
6.16166 6.59339 9.01815 -0.053887 -0.090726 0.092600
8.53625 5.87040 7.14229 0.070130 0.022546 0.015286
7.99611 6.37479 15.20746 -0.014685 -0.079559 -0.052170
5.88685 8.45173 3.45303 0.041028 0.001489 -0.011269
5.75108 8.99104 10.84739 0.412783 -0.653110 0.591155
8.35242 8.26439 5.29994 0.009439 0.009953 -0.122185
8.21405 8.34685 12.75344 -0.006705 -0.046232 0.000751
9.41809 3.76346 15.25298 0.004496 -0.021193 -0.008488
5.29486 2.07590 15.16109 0.046428 0.041315 -0.023646
5.56757 4.97783 16.21423 0.200591 -0.032676 0.055527
0.69799 0.14651 2.41642 -0.012617 -0.017165 0.024180
0.79461 0.27824 10.26788 -0.085088 -0.044698 0.047311
2.93808 2.34424 6.28344 0.006569 0.003116 0.041646
2.89688 1.80990 12.91705 -0.033811 0.019808 -0.024067
1.50512 2.61629 2.51596 0.002433 0.039017 0.014532
1.52236 2.69321 9.71735 -0.027940 -0.181637 -0.070350
4.07524 4.76882 6.27120 0.022266 -0.069420 -0.004680
3.50805 4.24411 13.92702 0.027994 0.043002 0.054167
4.53334 3.00847 4.30796 0.031024 -0.021813 0.015458
4.37021 3.65170 11.25589 -0.462610 -0.661535 1.122321
2.17067 4.24195 4.54961 -0.036175 0.019621 0.023720
1.94029 3.97042 12.02106 0.014971 0.013278 0.008764
2.60550 0.68284 8.34240 0.017690 -0.005997 -0.004491
1.46022 0.67982 14.91991 0.000376 0.000453 0.025668
0.13701 1.40821 7.86991 -0.029772 0.021894 -0.008915
8.72793 2.24976 15.43579 0.024187 -0.018737 -0.001091
0.49536 5.06854 2.56549 -0.006072 -0.018696 0.027320
0.69133 5.13438 10.09884 -0.297222 0.170481 -0.490252
3.00486 7.23003 6.27931 -0.011803 0.049568 -0.004912
3.76514 6.71389 13.27709 -0.038716 -0.044266 0.015474
1.61609 7.42942 2.49391 0.004116 0.005644 0.026439
1.40408 7.58213 9.65039 -0.060256 0.127612 -0.041604
4.11017 9.66701 6.28089 0.020549 -0.020456 0.030772
3.66287 9.20895 13.84274 0.001713 -0.019562 -0.018615
4.64460 7.88531 4.34328 0.011530 0.004016 0.037316
4.28641 8.47814 11.32577 0.190730 -0.057903 -0.029961
2.27596 9.10900 4.49739 -0.010919 0.024886 0.039402
1.83213 8.34918 12.16300 0.036284 0.047327 0.034345
2.70045 5.62431 8.39224 0.071299 0.016526 -0.070866
0.28041 6.25708 7.65577 -0.020547 0.059197 -0.085929
8.98720 5.21772 15.92604 -0.061113 0.035360 0.013165
5.43753 9.62382 2.44379 0.011160 -0.012435 0.017271
5.60880 0.78033 10.33861 0.068240 -0.062574 0.261280
7.96584 1.89758 6.00423 -0.025172 0.020226 0.047262
7.65980 1.96733 13.03367 0.009461 0.033419 -0.016835
6.33914 2.30596 2.53196 -0.011551 0.025285 0.010282
6.42018 3.16217 9.60558 0.085543 -0.052384 0.209182
8.56655 4.33340 6.63840 -0.012809 -0.088990 -0.029588
9.02394 4.17125 13.72173 0.027342 0.004760 -0.004546
9.50238 3.20729 4.35038 0.048010 -0.033740 0.007469
9.22310 3.17975 11.40751 1.099029 -0.321201 -1.748409
6.98005 3.94776 4.55312 -0.040833 0.011352 0.018861
6.88468 4.24567 12.04982 -0.011187 -0.006449 -0.015993
7.39455 0.94838 8.42524 -0.095157 0.025649 0.090239
6.50906 0.93415 15.22248 0.002681 0.025850 -0.015164
4.95317 1.81032 7.91203 0.081216 0.016255 0.099211
3.82691 1.47064 15.48647 -0.031896 0.002131 -0.020401
5.40081 4.76328 2.47208 -0.006939 -0.004120 -0.004624
5.72889 5.64051 10.25825 -0.198678 0.059700 -0.330959
8.05086 6.77733 5.88571 -0.034353 0.039828 0.009583
8.24500 7.00264 13.69626 0.013349 0.015611 0.002554
6.37924 7.16884 2.51406 0.011159 0.018897 0.018143
6.31915 8.09314 9.62248 -0.011662 0.133816 -0.036224
8.66875 9.20291 6.59193 0.011573 -0.018057 0.028070
8.65698 9.54214 13.90163 0.026308 -0.028645 -0.016921
9.59971 8.13111 4.27945 0.059510 -0.027760 0.025223
9.12757 8.07245 11.38136 -0.607154 0.525196 1.500905
7.08244 8.86113 4.48485 -0.049405 0.038122 0.005526
6.76131 8.82711 12.16186 0.007702 0.002341 0.006882
7.56425 6.05952 8.42406 -0.028267 -0.005323 0.003996
6.57147 5.58645 15.07844 0.020247 0.045534 -0.044830
5.06937 6.63853 7.82524 0.015827 0.023031 -0.038271
4.13718 5.70307 15.90929 -0.101499 0.077916 -0.021500
5.58453 3.34044 16.13015 -0.008479 -0.028609 -0.074619
5.24650 2.52191 13.56836 0.005722 -0.052066 -0.006396
8.05090 7.54271 16.35001 -0.008988 -0.034133 0.016513
1.19765 3.56056 15.77077 0.015099 -0.014234 0.005967
1.77378 6.30311 14.85573 -0.016571 -0.038349 0.011392
6.04797 5.34791 17.73906 -0.023027 0.043007 -0.036074
3.74202 6.62147 18.67288 -0.236079 0.138602 0.031073
1.00570 1.09031 2.51267 0.003387 -0.016418 -0.014415
1.94674 2.90037 1.69924 0.007610 -0.015685 -0.006496
0.93543 5.96285 2.56643 0.010611 0.011620 -0.012796
2.04724 7.67811 1.65985 0.000456 -0.016902 0.000412
5.77267 0.81621 2.53088 0.002896 -0.015713 -0.028807
6.71537 2.57148 1.67677 0.000209 -0.012485 0.002092
5.77530 5.68547 2.53725 0.013390 0.018608 -0.012158
6.76885 7.42156 1.66092 0.003735 -0.019628 0.003004
6.00644 2.17817 13.04490 -0.029280 0.002121 -0.010731
0.77279 0.11964 14.50767 0.014268 -0.002168 -0.004236
7.48450 8.32655 16.26806 -0.035120 -0.003363 -0.030417
1.46805 2.62114 15.82524 0.015892 -0.000642 0.003177
1.31391 5.93376 15.63080 0.039638 0.016052 0.068609
6.99517 5.25527 17.94057 -0.069264 0.038650 0.022481
4.60474 6.17831 18.76854 0.062103 0.016205 0.053732
3.61597 6.60002 17.70381 -0.079718 0.042695 0.165089
-----------------------------------------------------------------------------------
total drift: 0.062640 0.092881 0.025242
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1406495387 eV
energy without entropy= -847.1522453877 energy(sigma->0) = -847.14451482
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.503 2.120
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.530 2.153
6 0.619 0.975 0.509 2.103
7 0.604 0.925 0.472 2.002
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.967 0.490 2.080
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.113
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 0.478 2.052
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 1.031 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 0.467 2.029
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 1.946
29 0.624 0.960 0.477 2.062
30 0.628 0.975 0.492 2.095
31 0.626 0.973 0.494 2.093
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 4.221
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.001 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.221
46 1.230 3.004 0.005 4.240
47 1.236 2.961 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 2.987 0.006 4.228
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 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 1.232 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 4.197
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 2.993 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 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.220
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 4.190
87 1.229 3.009 0.004 4.242
88 1.239 2.962 0.006 4.206
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 1.240 2.983 0.007 4.230
93 1.231 3.007 0.005 4.242
94 1.238 2.974 0.006 4.218
95 1.233 2.990 0.005 4.228
96 1.244 2.985 0.010 4.239
97 1.243 2.958 0.011 4.211
98 1.245 2.959 0.011 4.215
99 1.243 2.962 0.011 4.216
100 1.240 2.966 0.010 4.216
101 1.249 2.937 0.015 4.201
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 0.159
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 0.155 0.006 0.000 0.162
117 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 108.13 239.34 16.13 363.60
total amount of memory used by VASP MPI-rank0 426151. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12085. 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): 1045.706
User time (sec): 856.902
System time (sec): 188.803
Elapsed time (sec): 1047.223
Maximum memory used (kb): 941468.
Average memory used (kb): N/A
Minor page faults: 299742
Major page faults: 0
Voluntary context switches: 22325