iterations/neb0_image02_iter78_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.02 02:53:08
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.128 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.374 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.300 0.088 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.094 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.345 0.345 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 1.62 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 1.65 62 1.68
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
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 0.573 0.511 0.692- 92 1.63 100 1.64 95 1.64 94 1.64
32 0.072 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.029 0.438- 12 1.62 1 1.63
34 0.302 0.241 0.268- 2 1.63 6 1.63
35 0.296 0.186 0.551- 3 1.64 7 1.66
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 0.435 0.594- 10 1.62 7 1.64
40 0.465 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.480- 19 1.62 7 1.67
42 0.223 0.435 0.194- 6 1.63 4 1.63
43 0.199 0.408 0.513- 5 1.60 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.150 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- 26 1.62 14 1.62
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.857 0.519- 14 1.63 12 1.64
60 0.277 0.577 0.358- 8 1.63 9 1.63
61 0.029 0.642 0.327- 23 1.62 8 1.62
62 0.922 0.535 0.680- 29 1.66 24 1.68
63 0.558 0.988 0.104- 106 1.00 25 1.61
64 0.576 0.080 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.786 0.202 0.556- 21 1.64 17 1.64
67 0.651 0.237 0.108- 107 0.97 18 1.67
68 0.659 0.325 0.410- 15 1.63 19 1.63
69 0.879 0.445 0.283- 23 1.62 20 1.62
70 0.927 0.428 0.586- 21 1.61 29 1.63
71 0.975 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.716 0.405 0.194- 20 1.62 18 1.63
74 0.707 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 0.392 0.151 0.661- 30 1.62 3 1.65
79 0.554 0.489 0.106- 108 1.00 18 1.61
80 0.588 0.579 0.438- 19 1.62 22 1.62
81 0.826 0.696 0.251- 23 1.62 27 1.63
82 0.847 0.719 0.584- 28 1.64 24 1.65
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.944 0.281- 16 1.62 27 1.63
86 0.889 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 0.572 0.643- 31 1.63 24 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.425 0.586 0.679- 31 1.64 10 1.66
95 0.574 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 0.773 0.698- 112 0.97 24 1.64
98 0.123 0.365 0.673- 113 0.98 29 1.62
99 0.183 0.647 0.635- 114 0.97 10 1.63
100 0.620 0.551 0.756- 115 0.97 31 1.64
101 0.384 0.679 0.798- 117 0.97 116 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 0.137 0.609 0.668- 99 0.97
115 0.716 0.541 0.765- 100 0.97
116 0.474 0.635 0.802- 101 0.98
117 0.372 0.675 0.757- 101 0.97
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
0.300482400 0.087746030 0.607928340
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345135320 0.344547120 0.535954230
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.335342810 0.588997360 0.618723190
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347206460 0.836832410 0.539377360
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.815104730 0.122018290 0.616728820
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839667460 0.354101300 0.535975230
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.821222000 0.653613900 0.648776660
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.843043180 0.856742380 0.544306400
0.966942360 0.386097660 0.651022930
0.543380720 0.212778000 0.646833020
0.572850630 0.510814550 0.691528750
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.296405260 0.185797370 0.551173800
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360247420 0.435277900 0.594396070
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199162790 0.407754210 0.513090970
0.267386660 0.070075480 0.356091680
0.149528360 0.069809520 0.636831550
0.014060210 0.144516440 0.335923740
0.895722270 0.230926230 0.658929630
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.386243160 0.688997050 0.566646390
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.375537330 0.945144150 0.590775360
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187862520 0.856635660 0.519228590
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.922252920 0.535215990 0.679907400
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.786183840 0.202309590 0.556407460
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.926671550 0.428197300 0.585638080
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706515550 0.435692630 0.514316880
0.758857240 0.097326340 0.359627710
0.668021090 0.095733500 0.649662540
0.508313220 0.185781620 0.337721450
0.392492940 0.151298950 0.660875350
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.847113130 0.718792850 0.584492030
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.888729740 0.979428660 0.593316900
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693869290 0.905841520 0.519116510
0.776272950 0.621851440 0.359577360
0.675148980 0.572494880 0.642670130
0.520238550 0.681272050 0.334016810
0.425051650 0.585528450 0.678759920
0.573800460 0.342784870 0.687933210
0.537844420 0.257538710 0.578780530
0.825522180 0.773103290 0.697903150
0.123312510 0.365116350 0.673035030
0.183086960 0.646514850 0.634605260
0.619871380 0.551365870 0.756367780
0.384273640 0.678838410 0.797864130
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
0.616282920 0.223216680 0.556512840
0.079065830 0.012271960 0.619180600
0.767931810 0.853964700 0.694185040
0.150942650 0.268697030 0.675392040
0.137227420 0.609056730 0.668092350
0.716450980 0.541173740 0.765472870
0.474209060 0.635305420 0.802059050
0.372088040 0.675476480 0.756595640
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
0.30048240 0.08774603 0.60792834
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34513532 0.34454712 0.53595423
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33534281 0.58899736 0.61872319
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34720646 0.83683241 0.53937736
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81510473 0.12201829 0.61672882
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83966746 0.35410130 0.53597523
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.82122200 0.65361390 0.64877666
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84304318 0.85674238 0.54430640
0.96694236 0.38609766 0.65102293
0.54338072 0.21277800 0.64683302
0.57285063 0.51081455 0.69152875
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29640526 0.18579737 0.55117380
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36024742 0.43527790 0.59439607
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19916279 0.40775421 0.51309097
0.26738666 0.07007548 0.35609168
0.14952836 0.06980952 0.63683155
0.01406021 0.14451644 0.33592374
0.89572227 0.23092623 0.65892963
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38624316 0.68899705 0.56664639
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37553733 0.94514415 0.59077536
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18786252 0.85663566 0.51922859
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92225292 0.53521599 0.67990740
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78618384 0.20230959 0.55640746
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92667155 0.42819730 0.58563808
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70651555 0.43569263 0.51431688
0.75885724 0.09732634 0.35962771
0.66802109 0.09573350 0.64966254
0.50831322 0.18578162 0.33772145
0.39249294 0.15129895 0.66087535
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84711313 0.71879285 0.58449203
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88872974 0.97942866 0.59331690
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69386929 0.90584152 0.51911651
0.77627295 0.62185144 0.35957736
0.67514898 0.57249488 0.64267013
0.52023855 0.68127205 0.33401681
0.42505165 0.58552845 0.67875992
0.57380046 0.34278487 0.68793321
0.53784442 0.25753871 0.57878053
0.82552218 0.77310329 0.69790315
0.12331251 0.36511635 0.67303503
0.18308696 0.64651485 0.63460526
0.61987138 0.55136587 0.75636778
0.38427364 0.67883841 0.79786413
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
0.61628292 0.22321668 0.55651284
0.07906583 0.01227196 0.61918060
0.76793181 0.85396470 0.69418504
0.15094265 0.26869703 0.67539204
0.13722742 0.60905673 0.66809235
0.71645098 0.54117374 0.76547287
0.47420906 0.63530542 0.80205905
0.37208804 0.67547648 0.75659564
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.92799666 0.85502540 14.24235061
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36310900 3.35737739 12.55616420
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.26768765 5.73937875 14.49524890
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38329085 8.15436279 12.63636019
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.94264132 1.18898526 14.44852544
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.18198842 3.45047638 12.55665618
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
8.00224996 6.36902300 15.19933198
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.21488252 8.34837191 12.75183616
9.42219578 3.76225915 15.25195688
5.29487562 2.07337692 15.15379701
5.58203985 4.97754044 16.20091427
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.88826770 1.81046903 12.91272341
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.51036614 4.24148715 13.92532092
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94070596 3.97328750 12.02053106
2.60550118 0.68283790 8.34240193
1.45705219 0.68024630 14.91948577
0.13700719 1.40821444 7.86991389
8.72820443 2.25021908 15.43719251
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.76367695 6.71380773 13.27521030
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.65935592 9.20978704 13.84049609
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83059251 8.34733199 12.16432125
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.98672757 5.21531588 15.92865300
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.66082692 1.97136938 13.03533592
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.02978412 4.17249151 13.72014153
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88451360 4.24552841 12.04925128
7.39454778 0.94837900 8.42524291
6.50941127 0.93285786 15.22008610
4.95316668 1.81031556 7.91203006
3.82457681 1.47430538 15.48277622
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.25454141 7.00414754 13.69329224
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.66006698 9.54386628 13.90003847
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.76128440 8.82680964 12.16169548
7.56425203 6.05951942 8.42406333
6.57886771 5.57857331 15.05627015
5.06937091 6.63853286 7.82523894
4.14183929 5.70557659 15.90177020
5.59129530 3.34020546 16.11667911
5.24092814 2.50953960 13.55948505
8.04415229 7.53336585 16.35025167
1.20159656 3.55781055 15.76764931
1.78405793 6.29984758 14.86732896
6.04022509 5.37268547 17.71994231
3.74448532 6.61481870 18.69210552
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
6.00525798 2.17509476 13.03780473
0.77044275 0.11958191 14.50596496
7.48297329 8.32130531 16.26314498
1.47083348 2.61826984 15.82286859
1.33718789 5.93484368 15.65185379
6.98132761 5.27337010 17.93325345
4.62084483 6.19061931 18.79038276
3.62574493 6.58205897 17.72528054
--------------------------------------------------------------------------------------------------------
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 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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 1345
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) : 0.4234923E+04 (-0.2386632E+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 = 46210.19795679
-Hartree energ DENC = -76313.44818454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.04350574
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01325913
eigenvalues EBANDS = -1934.94379749
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.92265603 eV
energy without entropy = 4234.90939690 energy(sigma->0) = 4234.91823632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4665220E+04 (-0.4563424E+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 = 46210.19795679
-Hartree energ DENC = -76313.44818454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.04350574
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01529251
eigenvalues EBANDS = -6600.16604663
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.29755972 eV
energy without entropy = -430.31285223 energy(sigma->0) = -430.30265723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5130811E+03 (-0.5108721E+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 = 46210.19795679
-Hartree energ DENC = -76313.44818454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.04350574
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01220601
eigenvalues EBANDS = -7113.24407333
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.37867292 eV
energy without entropy = -943.39087893 energy(sigma->0) = -943.38274159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1221287E+02 (-0.1216718E+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 = 46210.19795679
-Hartree energ DENC = -76313.44818454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.04350574
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01212403
eigenvalues EBANDS = -7125.45685687
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.59153843 eV
energy without entropy = -955.60366247 energy(sigma->0) = -955.59557978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4011672E+00 (-0.4006243E+00)
number of electron 559.9999877 magnetization
augmentation part 51.8845620 magnetization
Broyden mixing:
rms(total) = 0.81267E+01 rms(broyden)= 0.81211E+01
rms(prec ) = 0.84381E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.19795679
-Hartree energ DENC = -76313.44818454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.04350574
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01210428
eigenvalues EBANDS = -7125.85800433
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.99270565 eV
energy without entropy = -956.00480993 energy(sigma->0) = -955.99674041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080120E+03 (-0.4704369E+02)
number of electron 559.9999899 magnetization
augmentation part 42.2466332 magnetization
Broyden mixing:
rms(total) = 0.37649E+01 rms(broyden)= 0.37626E+01
rms(prec ) = 0.37975E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1353
1.1353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.19795679
-Hartree energ DENC = -77617.17240234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.98521117
PAW double counting = 45929.99066396 -45533.35855587
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5774.35235376
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.98071324 eV
energy without entropy = -847.99230906 energy(sigma->0) = -847.98457852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4704512E+00 (-0.1440074E+01)
number of electron 559.9999899 magnetization
augmentation part 41.5665353 magnetization
Broyden mixing:
rms(total) = 0.14619E+01 rms(broyden)= 0.14617E+01
rms(prec ) = 0.14899E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2794
1.2794 1.2794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.19795679
-Hartree energ DENC = -77825.12619433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.16532591
PAW double counting = 65626.64981774 -65229.69553653
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5577.43039844
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.51026202 eV
energy without entropy = -847.52185787 energy(sigma->0) = -847.51412731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3378442E+00 (-0.9585469E-01)
number of electron 559.9999899 magnetization
augmentation part 41.7792770 magnetization
Broyden mixing:
rms(total) = 0.59248E+00 rms(broyden)= 0.59246E+00
rms(prec ) = 0.60977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5582
1.0868 1.0868 2.5010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.19795679
-Hartree energ DENC = -77921.52192002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.14011032
PAW double counting = 75693.44954324 -75296.55458018
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5484.61229485
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17241785 eV
energy without entropy = -847.18401370 energy(sigma->0) = -847.17628313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4735597E-01 (-0.4081296E-01)
number of electron 559.9999898 magnetization
augmentation part 41.7049290 magnetization
Broyden mixing:
rms(total) = 0.85524E-01 rms(broyden)= 0.85479E-01
rms(prec ) = 0.96159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5004
2.5211 1.0377 1.0377 1.4052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.19795679
-Hartree energ DENC = -78044.89664371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.04724788
PAW double counting = 83537.13324532 -83140.81102051
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5366.52461449
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12506188 eV
energy without entropy = -847.13665773 energy(sigma->0) = -847.12892716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.6429864E-02 (-0.7196660E-02)
number of electron 559.9999898 magnetization
augmentation part 41.6615331 magnetization
Broyden mixing:
rms(total) = 0.59265E-01 rms(broyden)= 0.59236E-01
rms(prec ) = 0.67539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3849
2.5540 1.6667 1.0277 1.0277 0.6485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.19795679
-Hartree energ DENC = -78067.80572107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59954839
PAW double counting = 83099.53509972 -82703.17652929
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5344.21061312
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13149175 eV
energy without entropy = -847.14308759 energy(sigma->0) = -847.13535703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1035311E-03 (-0.6682941E-03)
number of electron 559.9999898 magnetization
augmentation part 41.6750881 magnetization
Broyden mixing:
rms(total) = 0.33519E-01 rms(broyden)= 0.33516E-01
rms(prec ) = 0.42424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4738
2.5019 2.2534 1.0325 1.0325 1.0114 1.0114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.19795679
-Hartree energ DENC = -78078.37514861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70313926
PAW double counting = 82887.38667446 -82490.94649351
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5333.82628346
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13138821 eV
energy without entropy = -847.14298406 energy(sigma->0) = -847.13525350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.1456317E-02 (-0.6980560E-03)
number of electron 559.9999898 magnetization
augmentation part 41.6754425 magnetization
Broyden mixing:
rms(total) = 0.11827E-01 rms(broyden)= 0.11815E-01
rms(prec ) = 0.20946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5028
2.9532 2.5214 1.1473 1.1473 0.8988 0.9256 0.9256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.19795679
-Hartree energ DENC = -78095.09108865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84322949
PAW double counting = 82567.78706558 -82171.28114445
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5317.31763013
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13284453 eV
energy without entropy = -847.14444038 energy(sigma->0) = -847.13670981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.3639072E-02 (-0.4445476E-03)
number of electron 559.9999898 magnetization
augmentation part 41.6806827 magnetization
Broyden mixing:
rms(total) = 0.13503E-01 rms(broyden)= 0.13497E-01
rms(prec ) = 0.17639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5043
3.1300 2.5414 1.1448 1.1448 1.1475 1.1475 0.8892 0.8892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.19795679
-Hartree energ DENC = -78107.55922016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91240412
PAW double counting = 82470.02343072 -82073.46859273
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5304.97122920
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13648360 eV
energy without entropy = -847.14807945 energy(sigma->0) = -847.14034889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4301866E-02 (-0.2910936E-03)
number of electron 559.9999898 magnetization
augmentation part 41.6802032 magnetization
Broyden mixing:
rms(total) = 0.93434E-02 rms(broyden)= 0.93350E-02
rms(prec ) = 0.12195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5942
3.4881 2.4579 2.1673 1.1338 1.1338 0.8979 1.0335 1.0177 1.0177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.19795679
-Hartree energ DENC = -78114.84688322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93757368
PAW double counting = 82520.87360972 -82124.31817530
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5297.71363398
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14078547 eV
energy without entropy = -847.15238132 energy(sigma->0) = -847.14465075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4836308E-02 (-0.1162499E-03)
number of electron 559.9999898 magnetization
augmentation part 41.6779919 magnetization
Broyden mixing:
rms(total) = 0.34290E-02 rms(broyden)= 0.34228E-02
rms(prec ) = 0.53371E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7110
4.8202 2.7677 2.4891 1.0856 1.0856 1.0803 1.0803 0.9092 0.9092 0.8825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.19795679
-Hartree energ DENC = -78122.98853395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97110302
PAW double counting = 82615.24618255 -82218.69898834
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5289.60210869
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14562178 eV
energy without entropy = -847.15721763 energy(sigma->0) = -847.14948706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2359375E-02 (-0.4176137E-04)
number of electron 559.9999898 magnetization
augmentation part 41.6767787 magnetization
Broyden mixing:
rms(total) = 0.36506E-02 rms(broyden)= 0.36493E-02
rms(prec ) = 0.43283E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7161
5.3367 2.8252 2.4699 1.0323 1.0323 1.2222 1.0190 1.0190 1.1060 0.9563
0.8579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.19795679
-Hartree energ DENC = -78127.20342865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97561805
PAW double counting = 82634.38027130 -82237.83717943
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.38998606
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14798115 eV
energy without entropy = -847.15957700 energy(sigma->0) = -847.15184644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1086447E-02 (-0.1960085E-04)
number of electron 559.9999898 magnetization
augmentation part 41.6768788 magnetization
Broyden mixing:
rms(total) = 0.24816E-02 rms(broyden)= 0.24800E-02
rms(prec ) = 0.29571E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7221
5.6491 2.8198 2.4559 1.2849 1.2849 1.3405 0.9998 0.9998 1.0542 1.0542
0.8613 0.8613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.19795679
-Hartree energ DENC = -78128.31194555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97057796
PAW double counting = 82618.35016856 -82221.80768818
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.27690403
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14906760 eV
energy without entropy = -847.16066345 energy(sigma->0) = -847.15293288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.7318996E-03 (-0.2989102E-05)
number of electron 559.9999898 magnetization
augmentation part 41.6771838 magnetization
Broyden mixing:
rms(total) = 0.13172E-02 rms(broyden)= 0.13169E-02
rms(prec ) = 0.16938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8617
6.8287 3.2048 2.4977 2.4977 0.9708 0.9708 1.1793 1.1793 0.8685 1.0258
1.0258 0.9765 0.9765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.19795679
-Hartree energ DENC = -78128.99619449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96709050
PAW double counting = 82607.74746477 -82211.20534664
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.58953729
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14979950 eV
energy without entropy = -847.16139535 energy(sigma->0) = -847.15366478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5461117E-03 (-0.3824130E-05)
number of electron 559.9999898 magnetization
augmentation part 41.6774904 magnetization
Broyden mixing:
rms(total) = 0.69637E-03 rms(broyden)= 0.69568E-03
rms(prec ) = 0.85534E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8617
7.0766 3.4320 2.6238 2.4827 1.2392 1.2392 0.9911 0.9911 1.0276 1.0276
0.8710 0.8710 1.0956 1.0956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.19795679
-Hartree energ DENC = -78129.69710845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96471363
PAW double counting = 82601.65622679 -82205.11485538
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.88604584
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15034561 eV
energy without entropy = -847.16194146 energy(sigma->0) = -847.15421089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.1087467E-03 (-0.3092318E-05)
number of electron 559.9999898 magnetization
augmentation part 41.6772101 magnetization
Broyden mixing:
rms(total) = 0.65664E-03 rms(broyden)= 0.65553E-03
rms(prec ) = 0.73263E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8243
7.3421 3.5770 2.8175 2.4785 1.2540 1.2540 0.9859 0.9859 1.1784 1.0847
0.9082 0.9082 0.9775 0.8065 0.8065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.19795679
-Hartree energ DENC = -78129.86497425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96758009
PAW double counting = 82602.84127426 -82206.29980513
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.72125298
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15045436 eV
energy without entropy = -847.16205021 energy(sigma->0) = -847.15431964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3429316E-04 (-0.3537599E-06)
number of electron 559.9999898 magnetization
augmentation part 41.6773661 magnetization
Broyden mixing:
rms(total) = 0.58282E-03 rms(broyden)= 0.58278E-03
rms(prec ) = 0.62979E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8246
7.3702 3.7598 2.8231 2.4525 1.6892 1.2360 1.2360 1.0535 1.0535 0.8603
0.8935 0.8935 0.9617 0.9617 0.9746 0.9746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.19795679
-Hartree energ DENC = -78129.91957824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96724524
PAW double counting = 82602.16733373 -82205.62476613
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.66744688
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15048865 eV
energy without entropy = -847.16208450 energy(sigma->0) = -847.15435393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1899757E-04 (-0.1957915E-06)
number of electron 559.9999898 magnetization
augmentation part 41.6773975 magnetization
Broyden mixing:
rms(total) = 0.27261E-03 rms(broyden)= 0.27251E-03
rms(prec ) = 0.30757E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9087
7.8212 4.7071 2.9479 2.4946 2.2583 0.9978 0.9978 1.2272 1.2272 0.9776
0.9776 0.8624 0.8624 1.0641 0.9998 1.0124 1.0124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.19795679
-Hartree energ DENC = -78129.96312915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96781627
PAW double counting = 82604.40975579 -82207.86668149
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.62499271
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15050765 eV
energy without entropy = -847.16210350 energy(sigma->0) = -847.15437293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8423332E-05 (-0.1574984E-06)
number of electron 559.9999898 magnetization
augmentation part 41.6773975 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.19795679
-Hartree energ DENC = -78130.03061323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96852238
PAW double counting = 82604.98670223 -82208.44336619
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.55848490
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15051607 eV
energy without entropy = -847.16211192 energy(sigma->0) = -847.15438136
--------------------------------------------------------------------------------------------------------
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 -90.3332 2 -90.3112 3 -90.2583 4 -89.9524 5 -90.0696
6 -90.2245 7 -90.4261 8 -90.1781 9 -90.2468 10 -90.2126
11 -89.9236 12 -90.4626 13 -90.2112 14 -90.3799 15 -90.4751
16 -90.2933 17 -91.2196 18 -89.9680 19 -90.4224 20 -90.1962
21 -90.5011 22 -90.2559 23 -90.1771 24 -90.6833 25 -89.9457
26 -90.6127 27 -90.1894 28 -91.2066 29 -90.7994 30 -90.7059
31 -90.5025 32 -75.4367 33 -76.3649 34 -76.1588 35 -76.0107
36 -76.4512 37 -76.1392 38 -76.1482 39 -75.9712 40 -76.0626
41 -76.2574 42 -76.0706 43 -75.7146 44 -76.2117 45 -76.3321
46 -76.2145 47 -76.7861 48 -75.4657 49 -75.9723 50 -76.1066
51 -76.2306 52 -76.4162 53 -76.1908 54 -76.1664 55 -76.2223
56 -76.0494 57 -76.3649 58 -76.0499 59 -76.3707 60 -76.1229
61 -76.0731 62 -76.5143 63 -75.4677 64 -76.5376 65 -76.1412
66 -76.9722 67 -76.5060 68 -76.4499 69 -76.1221 70 -76.6350
71 -76.0731 72 -76.3873 73 -76.0581 74 -76.5767 75 -76.2890
76 -76.8129 77 -76.3045 78 -76.4136 79 -75.4939 80 -76.1273
81 -76.0925 82 -76.5453 83 -76.4868 84 -76.2636 85 -76.1676
86 -76.9934 87 -76.0478 88 -76.5506 89 -76.0398 90 -76.5223
91 -76.1885 92 -76.3135 93 -76.1983 94 -76.3210 95 -76.6242
96 -76.6043 97 -76.3180 98 -76.4066 99 -76.0504 100 -76.4772
101 -74.5436 102 -38.9244 103 -40.6591 104 -38.9596 105 -40.6086
106 -38.9407 107 -40.7106 108 -38.9691 109 -40.6879 110 -40.5037
111 -40.3284 112 -40.5732 113 -40.2916 114 -40.1474 115 -40.7276
116 -38.4662 117 -38.5897
E-fermi : -1.0862 XC(G=0): -6.1444 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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265 -3.0005 2.00000
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280 -1.2545 1.99990
281 2.5434 -0.00000
282 3.1348 -0.00000
283 3.6273 -0.00000
284 4.0479 -0.00000
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286 4.4681 0.00000
287 4.4997 0.00000
288 4.5629 0.00000
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290 4.8296 0.00000
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295 5.2345 0.00000
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299 5.4585 0.00000
300 5.4905 0.00000
301 5.5989 0.00000
302 5.6362 0.00000
303 5.7160 0.00000
304 5.7287 0.00000
305 5.8518 0.00000
306 5.9074 0.00000
307 5.9991 0.00000
308 6.0149 0.00000
309 6.0804 0.00000
310 6.1361 0.00000
311 6.1899 0.00000
312 6.2159 0.00000
313 6.2382 0.00000
314 6.2677 0.00000
315 6.3265 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
13.354 -7.076 0.198 0.019 0.074 -0.081 -0.009 -0.033
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0.198 -0.116 5.977 0.058 -0.119 -1.968 -0.014 0.046
0.019 -0.013 0.058 6.440 0.023 -0.014 -2.147 -0.009
0.074 -0.040 -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 57880.09675 57779.77249-69449.85988 -90.13415 462.87133 -189.89514
Hartree 67803.14950 67473.93867-57146.93708 -4.85437 483.22556 -127.92479
E(xc) -2611.10321 -2609.65308 -2611.24244 0.58629 -0.12126 -0.39046
Local ************************118693.76356 100.47224 -965.26129 287.45063
n-local -799.90978 -794.87521 -780.66955 -10.85913 -4.20620 0.13990
augment 335.27687 332.07433 329.65846 0.90256 1.58788 1.89196
Kinetic 10531.42487 10479.47638 10441.72063 11.48157 23.84647 26.79945
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.1825257 -24.2324030 -39.9691009 7.5950019 1.9424830 -1.9284642
in kB -12.3755704 -17.4531856 -28.7874106 5.4702366 1.3990572 -1.3889602
external PRESSURE = -19.5387222 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
-----------------------------------------------------------------------------------------------
0.487E+01 0.113E+02 0.740E+02 -.436E+01 -.104E+02 -.739E+02 -.465E+00 -.780E+00 -.205E-01 -.373E-04 -.119E-03 -.226E-03
0.235E+01 0.786E+01 0.232E+03 -.250E+01 -.765E+01 -.232E+03 0.806E-01 -.258E+00 -.298E+00 -.186E-05 -.446E-04 0.197E-03
0.448E+02 0.565E+02 -.459E+03 -.448E+02 -.577E+02 0.459E+03 -.290E-01 0.117E+01 0.418E+00 0.415E-04 -.273E-03 0.420E-03
0.245E+01 -.906E+01 0.508E+03 -.278E+01 0.117E+02 -.510E+03 0.324E+00 -.271E+01 0.147E+01 0.536E-04 -.501E-04 0.137E-03
0.182E+02 0.443E-01 -.766E+02 -.154E+02 0.139E+01 0.772E+02 -.293E+01 -.882E+00 -.122E+01 -.970E-04 -.634E-04 -.445E-03
0.815E+01 0.291E+00 0.376E+03 -.797E+01 -.104E+00 -.376E+03 -.185E+00 -.169E+00 0.295E+00 -.459E-04 -.516E-04 0.399E-03
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0.901E+02 -.465E+02 0.893E+03 -.116E+03 0.420E+02 -.913E+03 0.262E+02 0.444E+01 0.204E+02 0.244E-03 -.347E-03 0.624E-04
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-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.205E-04 0.579E-04 -.215E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.144E-04 -.133E-04 -.257E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.220E+03 -.327E+01 -.211E+01 0.739E+01 0.157E-05 -.601E-04 -.288E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.158E-04 -.224E-06 -.540E-06
-.419E+02 -.147E+02 0.212E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.493E-05 0.651E-04 -.121E-03
-.358E+02 0.354E+02 -.267E+02 0.417E+02 -.380E+02 0.223E+02 -.596E+01 0.259E+01 0.430E+01 -.689E-06 -.532E-04 0.620E-05
0.445E+02 0.549E+02 -.981E+02 -.503E+02 -.595E+02 0.948E+02 0.580E+01 0.465E+01 0.323E+01 -.215E-04 -.112E-03 0.598E-04
0.446E+02 -.781E+02 -.146E+03 -.493E+02 0.849E+02 0.145E+03 0.473E+01 -.683E+01 0.473E+00 -.934E-04 -.147E-04 0.140E-03
-.246E+02 0.751E+02 -.164E+03 0.270E+02 -.829E+02 0.165E+03 -.242E+01 0.777E+01 -.576E+00 0.475E-04 -.438E-04 0.272E-03
0.326E+02 0.164E+01 -.203E+03 -.365E+02 -.459E+01 0.210E+03 0.398E+01 0.296E+01 -.664E+01 -.172E-05 0.413E-04 0.368E-03
-.891E+02 0.789E+01 -.166E+03 0.973E+02 -.860E+01 0.168E+03 -.807E+01 0.742E+00 -.208E+01 -.439E-04 0.695E-04 0.146E-03
-.562E+02 0.193E+02 -.130E+03 0.634E+02 -.227E+02 0.131E+03 -.728E+01 0.350E+01 -.998E+00 -.165E-03 0.769E-04 0.123E-03
0.315E+02 -.218E+02 -.588E+02 -.328E+02 0.217E+02 0.506E+02 0.119E+01 0.187E+00 0.814E+01 -.789E-04 0.723E-04 0.292E-03
-----------------------------------------------------------------------------------------------
-.139E+03 -.226E+02 0.996E+02 0.725E-12 0.188E-12 -.125E-11 0.139E+03 0.227E+02 -.996E+02 -.487E-03 0.747E-03 0.251E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.036115 0.105056 0.034804
3.64319 1.18663 7.19093 -0.077948 -0.052340 -0.090924
2.92800 0.85503 14.24235 0.006541 -0.001298 0.002441
0.98016 3.85214 3.50165 -0.002489 -0.023928 -0.038318
0.91191 3.70066 10.83196 -0.058357 0.554807 -0.610553
3.42637 3.59238 5.35134 -0.006250 0.017199 -0.091467
3.36311 3.35738 12.55616 -0.035177 -0.045962 -0.021964
1.25716 6.12920 8.94385 -0.110134 -0.202540 0.245013
3.70061 6.06168 7.17946 -0.047538 -0.001961 0.038194
3.26769 5.73938 14.49525 0.005422 -0.043562 0.025271
1.10768 8.70983 3.42919 -0.002263 -0.007081 -0.049385
0.86185 8.51466 10.85531 0.451574 -0.363530 -0.033163
3.50580 8.47334 5.34819 -0.026638 -0.030259 -0.094707
3.38329 8.15436 12.63636 -0.014902 0.077894 -0.022253
6.08976 1.66641 9.05526 0.030674 -0.046224 -0.241331
8.47391 0.94253 7.21552 0.069458 -0.039618 -0.127413
7.94264 1.18899 14.44853 -0.012220 -0.004861 0.019218
5.81565 3.57445 3.47499 0.049425 -0.007425 -0.022590
5.84833 4.11701 10.79491 -0.258502 0.868892 -0.192313
8.25403 3.36542 5.37144 0.012282 0.066474 -0.098225
8.18199 3.45048 12.55666 0.005925 0.006365 0.004397
6.16166 6.59339 9.01815 -0.054687 -0.089873 0.092888
8.53625 5.87040 7.14229 0.070721 0.022791 0.016191
8.00225 6.36902 15.19933 -0.029976 0.007391 0.032651
5.88685 8.45173 3.45303 0.040689 0.001644 -0.010431
5.75108 8.99104 10.84739 0.391049 -0.658828 0.589421
8.35242 8.26439 5.29994 0.009369 0.009713 -0.121670
8.21488 8.34837 12.75184 0.015267 -0.034211 0.023756
9.42220 3.76226 15.25196 -0.018474 0.012557 0.002198
5.29488 2.07338 15.15380 0.018184 0.022307 0.006369
5.58204 4.97754 16.20091 -0.221432 0.059671 -0.161970
0.69799 0.14651 2.41642 -0.012866 -0.017051 0.024335
0.79461 0.27824 10.26788 -0.083003 -0.047981 0.051172
2.93808 2.34424 6.28344 0.006429 0.003154 0.041707
2.88827 1.81047 12.91272 -0.018382 0.012002 0.009566
1.50512 2.61629 2.51596 0.002221 0.039049 0.014695
1.52236 2.69321 9.71735 -0.028154 -0.182606 -0.068704
4.07524 4.76882 6.27120 0.022159 -0.069627 -0.004871
3.51037 4.24149 13.92532 0.050677 -0.001932 0.027432
4.53334 3.00847 4.30796 0.031044 -0.021756 0.015359
4.37021 3.65170 11.25589 -0.448701 -0.656054 1.099558
2.17067 4.24195 4.54961 -0.036429 0.019654 0.023746
1.94071 3.97329 12.02053 0.017645 0.012865 -0.000495
2.60550 0.68284 8.34240 0.017228 -0.005925 -0.004398
1.45705 0.68025 14.91949 0.014511 -0.001713 0.021092
0.13701 1.40821 7.86991 -0.029980 0.021739 -0.008330
8.72820 2.25022 15.43719 0.026169 -0.008736 -0.011851
0.49536 5.06854 2.56549 -0.006341 -0.018620 0.027470
0.69133 5.13438 10.09884 -0.302191 0.174732 -0.498542
3.00486 7.23003 6.27931 -0.011938 0.049926 -0.005122
3.76368 6.71381 13.27521 -0.012972 -0.039419 -0.052713
1.61609 7.42942 2.49391 0.003902 0.005716 0.026627
1.40408 7.58213 9.65039 -0.058986 0.130944 -0.039441
4.11017 9.66701 6.28089 0.020401 -0.020336 0.030833
3.65936 9.20979 13.84050 0.000036 0.006231 0.002485
4.64460 7.88531 4.34328 0.011598 0.004161 0.037203
4.28641 8.47814 11.32577 0.170248 -0.063411 -0.011989
2.27596 9.10900 4.49739 -0.011159 0.025008 0.039443
1.83059 8.34733 12.16432 -0.000352 0.052253 0.001146
2.70045 5.62431 8.39224 0.071738 0.016904 -0.071578
0.28041 6.25708 7.65577 -0.021148 0.059928 -0.086754
8.98673 5.21532 15.92865 -0.028443 -0.035728 -0.015580
5.43753 9.62382 2.44379 0.011044 -0.012311 0.017225
5.60880 0.78033 10.33861 0.070872 -0.060551 0.262260
7.96584 1.89758 6.00423 -0.025375 0.020232 0.047481
7.66083 1.97137 13.03534 -0.008710 -0.002861 -0.003784
6.33914 2.30596 2.53196 -0.011694 0.025269 0.010232
6.42018 3.16217 9.60558 0.085436 -0.052882 0.209449
8.56655 4.33340 6.63840 -0.013134 -0.089202 -0.029720
9.02978 4.17249 13.72014 0.005097 -0.005576 -0.000477
9.50238 3.20729 4.35038 0.047786 -0.033704 0.007550
9.22310 3.17975 11.40751 1.107022 -0.324293 -1.766400
6.98005 3.94776 4.55312 -0.041188 0.011398 0.018737
6.88451 4.24553 12.04925 0.004910 -0.003436 0.006463
7.39455 0.94838 8.42524 -0.095277 0.025700 0.090627
6.50941 0.93286 15.22009 -0.009172 0.020699 -0.014842
4.95317 1.81032 7.91203 0.081240 0.016262 0.099634
3.82458 1.47431 15.48278 -0.018902 0.000271 -0.028076
5.40081 4.76328 2.47208 -0.007029 -0.003939 -0.004706
5.72889 5.64051 10.25825 -0.198855 0.059342 -0.330865
8.05086 6.77733 5.88571 -0.034657 0.040097 0.009426
8.25454 7.00415 13.69329 0.007991 0.010036 -0.000636
6.37924 7.16884 2.51406 0.011030 0.018817 0.018017
6.31915 8.09314 9.62248 -0.009921 0.134236 -0.036414
8.66875 9.20291 6.59193 0.011353 -0.017848 0.028230
8.66007 9.54387 13.90004 -0.012345 -0.002356 -0.016309
9.59971 8.13111 4.27945 0.059302 -0.027632 0.025300
9.12757 8.07245 11.38136 -0.590696 0.535364 1.457745
7.08244 8.86113 4.48485 -0.049734 0.038233 0.005452
6.76128 8.82681 12.16170 0.013447 0.005228 0.017692
7.56425 6.05952 8.42406 -0.028607 -0.005368 0.004158
6.57887 5.57857 15.05627 0.040086 0.044340 -0.022525
5.06937 6.63853 7.82524 0.015828 0.023046 -0.038270
4.14184 5.70558 15.90177 0.160564 -0.037114 0.036192
5.59130 3.34021 16.11668 0.020955 0.016371 -0.012173
5.24093 2.50954 13.55949 -0.005825 -0.034439 -0.015325
8.04415 7.53337 16.35025 -0.026853 -0.046559 -0.044651
1.20160 3.55781 15.76765 0.017257 -0.005131 0.012023
1.78406 6.29985 14.86733 -0.077602 -0.029478 -0.025166
6.04023 5.37269 17.71994 0.003216 0.005422 0.048899
3.74449 6.61482 18.69211 -0.028361 0.047529 0.175679
1.00570 1.09031 2.51267 0.003218 -0.016342 -0.014222
1.94674 2.90037 1.69924 0.007424 -0.015588 -0.006370
0.93543 5.96285 2.56643 0.010463 0.011700 -0.012620
2.04724 7.67811 1.65985 0.000270 -0.016870 0.000488
5.77267 0.81621 2.53088 0.002677 -0.015693 -0.028561
6.71537 2.57148 1.67677 0.000037 -0.012428 0.002430
5.77530 5.68547 2.53725 0.013150 0.018631 -0.011868
6.76885 7.42156 1.66092 0.003565 -0.019493 0.003412
6.00526 2.17509 13.03780 -0.007571 -0.007106 -0.028920
0.77044 0.11958 14.50596 0.013794 0.001768 0.000199
7.48297 8.32131 16.26314 -0.016817 -0.035810 -0.033819
1.47083 2.61827 15.82287 0.016247 -0.008678 0.006916
1.33719 5.93484 15.65185 0.047775 0.013076 0.054964
6.98133 5.27337 17.93325 0.078462 0.032307 0.083665
4.62084 6.19062 18.79038 -0.122753 0.094257 0.041665
3.62574 6.58206 17.72528 -0.121108 0.050426 0.006872
-----------------------------------------------------------------------------------
total drift: 0.084613 0.084787 0.003503
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1505160720 eV
energy without entropy= -847.1621119216 energy(sigma->0) = -847.15438136
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.501 2.117
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.605 0.926 0.473 2.003
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.972 0.494 2.089
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 0.514 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.953 0.477 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.985 0.518 2.125
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.557 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 2.028
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 0.443 1.948
29 0.624 0.959 0.476 2.060
30 0.628 0.976 0.493 2.096
31 0.626 0.973 0.493 2.092
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.237 2.977 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.002 0.006 4.243
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 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.990 0.006 4.230
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 1.242 2.948 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 2.994 0.007 4.243
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.954 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 4.211
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.963 0.006 4.207
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.241 2.982 0.007 4.229
93 1.231 3.007 0.005 4.242
94 1.238 2.971 0.006 4.216
95 1.233 2.991 0.005 4.229
96 1.243 2.986 0.010 4.240
97 1.243 2.956 0.011 4.209
98 1.245 2.959 0.011 4.215
99 1.243 2.963 0.011 4.216
100 1.241 2.968 0.010 4.219
101 1.250 2.935 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 0.153
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.152 0.006 0.000 0.158
116 0.154 0.006 0.000 0.160
117 0.156 0.006 0.000 0.163
--------------------------------------------------
tot 108.14 239.35 16.13 363.61
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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): 1053.812
User time (sec): 865.753
System time (sec): 188.059
Elapsed time (sec): 1054.708
Maximum memory used (kb): 945028.
Average memory used (kb): N/A
Minor page faults: 302766
Major page faults: 0
Voluntary context switches: 23294