iterations/neb0_image02_iter81_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 03:54:49
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.128 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.374 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.300 0.088 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.094 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.345 0.344 0.536- 39 1.64 43 1.64 35 1.65 41 1.67
8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.335 0.589 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.114 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.837 0.539- 55 1.62 51 1.62 57 1.62 59 1.63
15 0.625 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.870 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.597 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.600 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.847 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.840 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.632 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.876 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.821 0.653 0.649- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.857 0.544- 82 1.64 90 1.64 88 1.67 86 1.72
29 0.967 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.213 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.573 0.511 0.691- 92 1.63 94 1.63 100 1.64 95 1.64
32 0.072 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.029 0.438- 12 1.62 1 1.63
34 0.302 0.241 0.268- 2 1.63 6 1.63
35 0.296 0.186 0.551- 3 1.64 7 1.65
36 0.154 0.268 0.107- 103 0.97 4 1.67
37 0.156 0.276 0.415- 1 1.62 5 1.62
38 0.418 0.489 0.268- 9 1.62 6 1.63
39 0.360 0.435 0.594- 10 1.62 7 1.64
40 0.465 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.480- 19 1.62 7 1.67
42 0.223 0.435 0.194- 6 1.63 4 1.63
43 0.199 0.408 0.513- 5 1.60 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.149 0.070 0.637- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.659- 17 1.65 29 1.67
48 0.051 0.520 0.110- 104 1.00 4 1.61
49 0.071 0.527 0.431- 5 1.63 8 1.63
50 0.308 0.742 0.268- 9 1.63 13 1.63
51 0.386 0.689 0.566- 14 1.62 10 1.64
52 0.166 0.762 0.106- 105 0.97 11 1.67
53 0.144 0.778 0.412- 12 1.62 8 1.62
54 0.422 0.992 0.268- 2 1.63 13 1.63
55 0.375 0.945 0.591- 3 1.62 14 1.62
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 26 1.62 14 1.62
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.857 0.519- 14 1.63 12 1.64
60 0.277 0.577 0.358- 8 1.63 9 1.63
61 0.029 0.642 0.327- 23 1.62 8 1.62
62 0.922 0.535 0.680- 29 1.66 24 1.68
63 0.558 0.988 0.104- 106 1.00 25 1.61
64 0.576 0.080 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.786 0.202 0.556- 21 1.64 17 1.64
67 0.651 0.237 0.108- 107 0.97 18 1.67
68 0.659 0.325 0.410- 15 1.63 19 1.63
69 0.879 0.445 0.283- 23 1.62 20 1.62
70 0.927 0.428 0.586- 21 1.61 29 1.63
71 0.975 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.716 0.405 0.194- 20 1.62 18 1.63
74 0.707 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 1.66
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.944 0.281- 16 1.62 27 1.63
86 0.889 0.979 0.593- 17 1.66 28 1.72
87 0.985 0.834 0.183- 27 1.62 11 1.62
88 0.937 0.828 0.486- 12 1.63 28 1.67
89 0.727 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.906 0.519- 28 1.64 26 1.67
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.675 0.572 0.642- 24 1.63 31 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.426 0.586 0.679- 31 1.63 10 1.66
95 0.574 0.343 0.688- 30 1.62 31 1.64
96 0.538 0.257 0.579- 110 0.98 30 1.65
97 0.825 0.773 0.698- 112 0.97 24 1.64
98 0.123 0.365 0.673- 113 0.98 29 1.62
99 0.183 0.646 0.635- 114 0.97 10 1.63
100 0.620 0.552 0.756- 115 0.97 31 1.64
101 0.384 0.679 0.798- 116 0.98 117 0.98
102 0.103 0.112 0.107- 32 1.00
103 0.200 0.298 0.073- 36 0.97
104 0.096 0.612 0.110- 48 1.00
105 0.210 0.788 0.071- 52 0.97
106 0.592 0.084 0.108- 63 1.00
107 0.689 0.264 0.072- 67 0.97
108 0.593 0.583 0.108- 79 1.00
109 0.695 0.762 0.071- 83 0.97
110 0.616 0.223 0.556- 96 0.98
111 0.079 0.012 0.619- 45 0.98
112 0.768 0.854 0.694- 97 0.97
113 0.151 0.269 0.675- 98 0.98
114 0.138 0.609 0.668- 99 0.97
115 0.717 0.542 0.766- 100 0.97
116 0.474 0.636 0.802- 101 0.98
117 0.372 0.675 0.757- 101 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.128209070 0.127878220 0.385805960
0.373878220 0.121776770 0.306941700
0.300426530 0.087767270 0.607927870
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.344964350 0.344426360 0.535937310
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.335419800 0.588798190 0.618623240
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.346970660 0.837102830 0.539344390
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.815002610 0.122086590 0.616783610
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839680810 0.354155130 0.535973730
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.821281890 0.653412440 0.648726150
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.843085090 0.856581560 0.544333060
0.966990480 0.386120650 0.651018440
0.543491330 0.212814030 0.646767970
0.572727990 0.511004460 0.691285690
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.296114690 0.185930440 0.551108120
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360358090 0.435244050 0.594384370
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199266480 0.407852100 0.513100930
0.267386660 0.070075480 0.356091680
0.149483670 0.069807450 0.636859850
0.014060210 0.144516440 0.335923740
0.895821210 0.230886150 0.658930160
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.385979420 0.688829060 0.566499450
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.375410900 0.945182000 0.590745750
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187806420 0.856783210 0.519258610
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.922126230 0.535068820 0.679917350
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.786181910 0.202431240 0.556417730
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.926843860 0.428210330 0.585613320
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706501860 0.435670970 0.514317610
0.758857240 0.097326340 0.359627710
0.668038080 0.095802010 0.649619760
0.508313220 0.185781620 0.337721450
0.392315290 0.151423430 0.660801130
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.847305290 0.718936370 0.584431110
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.888788960 0.979422910 0.593277040
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693880860 0.905850950 0.519135510
0.776272950 0.621851440 0.359577360
0.675455630 0.572477870 0.642416870
0.520238550 0.681272050 0.334016810
0.425559630 0.585629370 0.678705070
0.573980410 0.342814810 0.687778420
0.537630540 0.257156280 0.578697240
0.825248110 0.772750040 0.697870390
0.123462980 0.365074420 0.673014120
0.183022990 0.646295150 0.634608260
0.620029630 0.551762950 0.756237170
0.384204340 0.678604590 0.798350650
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
0.616211820 0.223111490 0.556413780
0.079059720 0.012269320 0.619159280
0.767834950 0.853716490 0.694085290
0.151068120 0.268575810 0.675371550
0.137965710 0.609137460 0.668386990
0.716558920 0.541770090 0.765547120
0.474439280 0.635905810 0.802373750
0.371931280 0.675137450 0.756762670
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
0.30042653 0.08776727 0.60792787
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34496435 0.34442636 0.53593731
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33541980 0.58879819 0.61862324
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34697066 0.83710283 0.53934439
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81500261 0.12208659 0.61678361
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83968081 0.35415513 0.53597373
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.82128189 0.65341244 0.64872615
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84308509 0.85658156 0.54433306
0.96699048 0.38612065 0.65101844
0.54349133 0.21281403 0.64676797
0.57272799 0.51100446 0.69128569
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29611469 0.18593044 0.55110812
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36035809 0.43524405 0.59438437
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19926648 0.40785210 0.51310093
0.26738666 0.07007548 0.35609168
0.14948367 0.06980745 0.63685985
0.01406021 0.14451644 0.33592374
0.89582121 0.23088615 0.65893016
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38597942 0.68882906 0.56649945
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37541090 0.94518200 0.59074575
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18780642 0.85678321 0.51925861
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92212623 0.53506882 0.67991735
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78618191 0.20243124 0.55641773
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92684386 0.42821033 0.58561332
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70650186 0.43567097 0.51431761
0.75885724 0.09732634 0.35962771
0.66803808 0.09580201 0.64961976
0.50831322 0.18578162 0.33772145
0.39231529 0.15142343 0.66080113
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84730529 0.71893637 0.58443111
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88878896 0.97942291 0.59327704
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69388086 0.90585095 0.51913551
0.77627295 0.62185144 0.35957736
0.67545563 0.57247787 0.64241687
0.52023855 0.68127205 0.33401681
0.42555963 0.58562937 0.67870507
0.57398041 0.34281481 0.68777842
0.53763054 0.25715628 0.57869724
0.82524811 0.77275004 0.69787039
0.12346298 0.36507442 0.67301412
0.18302299 0.64629515 0.63460826
0.62002963 0.55176295 0.75623717
0.38420434 0.67860459 0.79835065
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
0.61621182 0.22311149 0.55641378
0.07905972 0.01226932 0.61915928
0.76783495 0.85371649 0.69408529
0.15106812 0.26857581 0.67537155
0.13796571 0.60913746 0.66838699
0.71655892 0.54177009 0.76554712
0.47443928 0.63590581 0.80237375
0.37193128 0.67513745 0.75676267
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.92745224 0.85523236 14.24233960
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36144301 3.35620067 12.55576780
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.26843787 5.73743798 14.49290731
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38099314 8.15699785 12.63558778
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.94164623 1.18965080 14.44980904
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.18211851 3.45100092 12.55662103
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
8.00283355 6.36705991 15.19814865
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.21529090 8.34680483 12.75246074
9.42266467 3.76248317 15.25185169
5.29595344 2.07372801 15.15227304
5.58084481 4.97939098 16.19521993
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.88543630 1.81176571 12.91118468
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.51144454 4.24115730 13.92504682
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94171635 3.97424138 12.02076440
2.60550118 0.68283790 8.34240193
1.45661672 0.68022613 14.92014877
0.13700719 1.40821444 7.86991389
8.72916853 2.24982853 15.43720493
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.76110698 6.71217079 13.27176783
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.65812394 9.21015587 13.83980239
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83004585 8.34876977 12.16502455
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.98549307 5.21388180 15.92888610
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.66080811 1.97255478 13.03557652
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.03146316 4.17261848 13.71956146
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88438020 4.24531735 12.04926839
7.39454778 0.94837900 8.42524291
6.50957682 0.93352544 15.21908386
4.95316668 1.81031556 7.91203006
3.82284573 1.47551836 15.48103742
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.25641388 7.00554605 13.69186503
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.66064404 9.54381025 13.89910464
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.76139714 8.82690153 12.16214060
7.56425203 6.05951942 8.42406333
6.58185580 5.57840756 15.05033686
5.06937091 6.63853286 7.82523894
4.14678921 5.70655998 15.90048519
5.59304879 3.34049721 16.11305273
5.23884402 2.50581308 13.55753376
8.04148166 7.52992367 16.34948418
1.20306279 3.55740197 15.76715944
1.78343458 6.29770676 14.86739924
6.04176712 5.37655475 17.71688242
3.74381003 6.61254028 18.70350356
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
6.00456516 2.17406975 13.03548399
0.77038321 0.11955618 14.50546548
7.48202946 8.31888667 16.26080807
1.47205610 2.61708864 15.82238855
1.34438203 5.93563033 15.65875652
6.98237942 5.27918112 17.93499295
4.62308816 6.19646970 18.79775546
3.62421741 6.57875536 17.72919367
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 1358 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4234832E+04 (-0.2386605E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.68117043
-Hartree energ DENC = -76329.21973396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03218836
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01312275
eigenvalues EBANDS = -1934.73447954
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.83218445 eV
energy without entropy = 4234.81906170 energy(sigma->0) = 4234.82781020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4665122E+04 (-0.4563263E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.68117043
-Hartree energ DENC = -76329.21973396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03218836
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01685119
eigenvalues EBANDS = -6599.86068956
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.29029714 eV
energy without entropy = -430.30714832 energy(sigma->0) = -430.29591420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5130697E+03 (-0.5108571E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.68117043
-Hartree energ DENC = -76329.21973396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03218836
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01192505
eigenvalues EBANDS = -7112.92545552
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.35998923 eV
energy without entropy = -943.37191428 energy(sigma->0) = -943.36396425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1221376E+02 (-0.1216806E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.68117043
-Hartree energ DENC = -76329.21973396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03218836
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01187534
eigenvalues EBANDS = -7125.13916242
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.57374584 eV
energy without entropy = -955.58562118 energy(sigma->0) = -955.57770429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4008325E+00 (-0.4002786E+00)
number of electron 559.9999912 magnetization
augmentation part 51.8821294 magnetization
Broyden mixing:
rms(total) = 0.81266E+01 rms(broyden)= 0.81210E+01
rms(prec ) = 0.84380E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.68117043
-Hartree energ DENC = -76329.21973396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03218836
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01186437
eigenvalues EBANDS = -7125.53998400
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.97457839 eV
energy without entropy = -955.98644276 energy(sigma->0) = -955.97853318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079935E+03 (-0.4703936E+02)
number of electron 559.9999929 magnetization
augmentation part 42.2443329 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= 1.1353
1.1353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.68117043
-Hartree energ DENC = -77632.84446750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.96709998
PAW double counting = 45930.64733427 -45534.01194848
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5774.14899558
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.98104006 eV
energy without entropy = -847.99263588 energy(sigma->0) = -847.98490533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4673447E+00 (-0.1441223E+01)
number of electron 559.9999929 magnetization
augmentation part 41.5646232 magnetization
Broyden mixing:
rms(total) = 0.14621E+01 rms(broyden)= 0.14619E+01
rms(prec ) = 0.14901E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2795
1.2795 1.2795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.68117043
-Hartree energ DENC = -77840.78187828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.14351047
PAW double counting = 65627.55494845 -65230.59655581
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5577.24365743
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.51369534 eV
energy without entropy = -847.52529118 energy(sigma->0) = -847.51756062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3374843E+00 (-0.9638632E-01)
number of electron 559.9999928 magnetization
augmentation part 41.7775469 magnetization
Broyden mixing:
rms(total) = 0.59237E+00 rms(broyden)= 0.59235E+00
rms(prec ) = 0.60965E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5567
1.0864 1.0864 2.4974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.68117043
-Hartree energ DENC = -77937.19773895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.11666037
PAW double counting = 75695.96755195 -75299.06752523
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5484.40509643
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17621102 eV
energy without entropy = -847.18780687 energy(sigma->0) = -847.18007630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4716106E-01 (-0.4076121E-01)
number of electron 559.9999928 magnetization
augmentation part 41.7031789 magnetization
Broyden mixing:
rms(total) = 0.85448E-01 rms(broyden)= 0.85402E-01
rms(prec ) = 0.96103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4985
2.5226 1.0368 1.0368 1.3979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.68117043
-Hartree energ DENC = -78060.34504947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01120351
PAW double counting = 83524.76923165 -83128.44169152
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5366.53268140
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12904997 eV
energy without entropy = -847.14064581 energy(sigma->0) = -847.13291525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.6522520E-02 (-0.7207939E-02)
number of electron 559.9999928 magnetization
augmentation part 41.6598578 magnetization
Broyden mixing:
rms(total) = 0.59553E-01 rms(broyden)= 0.59524E-01
rms(prec ) = 0.67787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3818
2.5552 1.6485 1.0249 1.0249 0.6555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.68117043
-Hartree energ DENC = -78083.42478162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57594690
PAW double counting = 83111.12581928 -82714.76319575
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5344.05929856
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13557249 eV
energy without entropy = -847.14716833 energy(sigma->0) = -847.13943777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.5615985E-04 (-0.6634979E-03)
number of electron 559.9999928 magnetization
augmentation part 41.6734463 magnetization
Broyden mixing:
rms(total) = 0.33742E-01 rms(broyden)= 0.33739E-01
rms(prec ) = 0.42613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4751
2.5024 2.2553 1.0333 1.0333 1.0130 1.0130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.68117043
-Hartree energ DENC = -78093.89484414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67702390
PAW double counting = 82898.58491739 -82502.14072217
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5333.77182859
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13551633 eV
energy without entropy = -847.14711217 energy(sigma->0) = -847.13938161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.1530231E-02 (-0.7045808E-03)
number of electron 559.9999928 magnetization
augmentation part 41.6736238 magnetization
Broyden mixing:
rms(total) = 0.11798E-01 rms(broyden)= 0.11786E-01
rms(prec ) = 0.20889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5033
2.9545 2.5218 1.1477 1.1477 0.9066 0.9226 0.9226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.68117043
-Hartree energ DENC = -78110.82211779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82020154
PAW double counting = 82570.48525979 -82173.97412692
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5317.05620044
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13704656 eV
energy without entropy = -847.14864241 energy(sigma->0) = -847.14091184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3642008E-02 (-0.4476409E-03)
number of electron 559.9999928 magnetization
augmentation part 41.6788857 magnetization
Broyden mixing:
rms(total) = 0.13568E-01 rms(broyden)= 0.13562E-01
rms(prec ) = 0.17668E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5024
3.1302 2.5409 1.1328 1.1328 1.1506 1.1506 0.8909 0.8909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.68117043
-Hartree energ DENC = -78123.25993622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88894012
PAW double counting = 82472.25858767 -82075.69834208
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5304.73987532
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14068856 eV
energy without entropy = -847.15228441 energy(sigma->0) = -847.14455385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4227226E-02 (-0.2870928E-03)
number of electron 559.9999928 magnetization
augmentation part 41.6783928 magnetization
Broyden mixing:
rms(total) = 0.94245E-02 rms(broyden)= 0.94162E-02
rms(prec ) = 0.12269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5913
3.4742 2.4632 2.1426 1.1336 1.1336 0.9031 1.0381 1.0165 1.0165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.68117043
-Hartree energ DENC = -78130.45432745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91391951
PAW double counting = 82522.42607674 -82125.86549526
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5297.57502661
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14491579 eV
energy without entropy = -847.15651164 energy(sigma->0) = -847.14878107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4831455E-02 (-0.1169250E-03)
number of electron 559.9999928 magnetization
augmentation part 41.6760766 magnetization
Broyden mixing:
rms(total) = 0.34507E-02 rms(broyden)= 0.34444E-02
rms(prec ) = 0.53643E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7118
4.8305 2.7658 2.4919 1.0850 1.0850 1.0788 1.0788 0.9139 0.9139 0.8749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.68117043
-Hartree energ DENC = -78138.62926212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94848303
PAW double counting = 82617.37908782 -82220.82692794
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5289.43106531
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14974725 eV
energy without entropy = -847.16134309 energy(sigma->0) = -847.15361253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2373224E-02 (-0.4225406E-04)
number of electron 559.9999928 magnetization
augmentation part 41.6748880 magnetization
Broyden mixing:
rms(total) = 0.37318E-02 rms(broyden)= 0.37305E-02
rms(prec ) = 0.43969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7166
5.3361 2.8274 2.4703 1.0340 1.0340 1.2294 1.0154 1.0154 1.1039 0.8550
0.9612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.68117043
-Hartree energ DENC = -78142.90589515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95304837
PAW double counting = 82637.60967075 -82241.06167144
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.15721028
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15212047 eV
energy without entropy = -847.16371632 energy(sigma->0) = -847.15598575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1073558E-02 (-0.2047985E-04)
number of electron 559.9999928 magnetization
augmentation part 41.6750010 magnetization
Broyden mixing:
rms(total) = 0.25399E-02 rms(broyden)= 0.25383E-02
rms(prec ) = 0.30116E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7164
5.6267 2.8173 2.4567 1.0005 1.0005 1.2631 1.2631 1.3408 1.0522 1.0522
0.8617 0.8617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.68117043
-Hartree energ DENC = -78143.97396929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94760783
PAW double counting = 82620.98255088 -82224.43528367
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.08403705
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15319403 eV
energy without entropy = -847.16478988 energy(sigma->0) = -847.15705931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2454
total energy-change (2. order) :-0.7235226E-03 (-0.3077599E-05)
number of electron 559.9999928 magnetization
augmentation part 41.6753119 magnetization
Broyden mixing:
rms(total) = 0.13436E-02 rms(broyden)= 0.13433E-02
rms(prec ) = 0.17226E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8591
6.8228 3.1953 2.4942 2.4942 0.9691 0.9691 1.1684 1.1684 0.8674 1.0253
1.0253 0.9845 0.9845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.68117043
-Hartree energ DENC = -78144.65297511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94423941
PAW double counting = 82610.13864506 -82213.59177434
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.40198985
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15391755 eV
energy without entropy = -847.16551340 energy(sigma->0) = -847.15778283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5570772E-03 (-0.3919234E-05)
number of electron 559.9999928 magnetization
augmentation part 41.6756295 magnetization
Broyden mixing:
rms(total) = 0.70467E-03 rms(broyden)= 0.70395E-03
rms(prec ) = 0.86429E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8572
7.0601 3.4235 2.6157 2.4851 0.9893 0.9893 1.2290 1.2290 1.0252 1.0252
0.8716 0.8716 1.0931 1.0931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.68117043
-Hartree energ DENC = -78145.36724730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94169968
PAW double counting = 82603.94955464 -82207.40349053
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.68492839
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15447463 eV
energy without entropy = -847.16607048 energy(sigma->0) = -847.15833991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2634
total energy-change (2. order) :-0.1090140E-03 (-0.3065710E-05)
number of electron 559.9999928 magnetization
augmentation part 41.6753412 magnetization
Broyden mixing:
rms(total) = 0.64860E-03 rms(broyden)= 0.64749E-03
rms(prec ) = 0.72624E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8202
7.3297 3.5663 2.8117 2.4807 1.2429 1.2429 0.9843 0.9843 1.1314 1.1314
0.9148 0.9148 0.9610 0.8035 0.8035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.68117043
-Hartree energ DENC = -78145.53443570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94455821
PAW double counting = 82605.18115751 -82208.63496571
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.52083523
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15458364 eV
energy without entropy = -847.16617949 energy(sigma->0) = -847.15844892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3587346E-04 (-0.3548654E-06)
number of electron 559.9999928 magnetization
augmentation part 41.6755031 magnetization
Broyden mixing:
rms(total) = 0.57793E-03 rms(broyden)= 0.57789E-03
rms(prec ) = 0.62552E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8210
7.3656 3.7490 2.8123 2.4526 1.6880 1.2105 1.2105 1.0508 1.0508 0.8620
0.8938 0.8938 0.9664 0.9664 0.9822 0.9822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.68117043
-Hartree energ DENC = -78145.58964551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94419892
PAW double counting = 82604.47503721 -82207.92770241
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.46644499
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15461951 eV
energy without entropy = -847.16621536 energy(sigma->0) = -847.15848480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1954581E-04 (-0.1922674E-06)
number of electron 559.9999928 magnetization
augmentation part 41.6755405 magnetization
Broyden mixing:
rms(total) = 0.27467E-03 rms(broyden)= 0.27458E-03
rms(prec ) = 0.31044E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9069
7.8283 4.6989 2.9465 2.4977 2.2427 0.9951 0.9951 1.2123 1.2123 0.9810
0.9810 1.0166 1.0166 1.0732 0.8613 0.8613 0.9972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.68117043
-Hartree energ DENC = -78145.63422291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94476494
PAW double counting = 82606.79767565 -82210.24981347
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.42298055
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15463906 eV
energy without entropy = -847.16623491 energy(sigma->0) = -847.15850434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8916642E-05 (-0.1624999E-06)
number of electron 559.9999928 magnetization
augmentation part 41.6755405 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46225.68117043
-Hartree energ DENC = -78145.70377771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94557709
PAW double counting = 82607.40126217 -82210.85312997
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.35451684
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15464798 eV
energy without entropy = -847.16624383 energy(sigma->0) = -847.15851326
--------------------------------------------------------------------------------------------------------
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 -90.3333 2 -90.3102 3 -90.2640 4 -89.9512 5 -90.0744
6 -90.2234 7 -90.4243 8 -90.1786 9 -90.2457 10 -90.2270
11 -89.9225 12 -90.4642 13 -90.2101 14 -90.3818 15 -90.4729
16 -90.2921 17 -91.2201 18 -89.9669 19 -90.4188 20 -90.1951
21 -90.4989 22 -90.2536 23 -90.1761 24 -90.6795 25 -89.9446
26 -90.6090 27 -90.1883 28 -91.1908 29 -90.7999 30 -90.7131
31 -90.5062 32 -75.4356 33 -76.3644 34 -76.1578 35 -76.0149
36 -76.4500 37 -76.1411 38 -76.1470 39 -75.9855 40 -76.0615
41 -76.2495 42 -76.0695 43 -75.7189 44 -76.2112 45 -76.3323
46 -76.2139 47 -76.7870 48 -75.4646 49 -75.9734 50 -76.1056
51 -76.2228 52 -76.4151 53 -76.1927 54 -76.1654 55 -76.2369
56 -76.0483 57 -76.3628 58 -76.0488 59 -76.3831 60 -76.1223
61 -76.0728 62 -76.5154 63 -75.4666 64 -76.5350 65 -76.1400
66 -76.9670 67 -76.5049 68 -76.4472 69 -76.1211 70 -76.6340
71 -76.0720 72 -76.3876 73 -76.0569 74 -76.5762 75 -76.2872
76 -76.8298 77 -76.3029 78 -76.4156 79 -75.4927 80 -76.1241
81 -76.0914 82 -76.5460 83 -76.4857 84 -76.2608 85 -76.1664
86 -76.9783 87 -76.0468 88 -76.5426 89 -76.0387 90 -76.5099
91 -76.1868 92 -76.3130 93 -76.1966 94 -76.3507 95 -76.6300
96 -76.6075 97 -76.3193 98 -76.4032 99 -76.0558 100 -76.4514
101 -74.5495 102 -38.9234 103 -40.6579 104 -38.9585 105 -40.6074
106 -38.9396 107 -40.7095 108 -38.9679 109 -40.6868 110 -40.5005
111 -40.3234 112 -40.5762 113 -40.2808 114 -40.1427 115 -40.6990
116 -38.4817 117 -38.5093
E-fermi : -1.0865 XC(G=0): -6.1446 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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280 -1.2548 1.99989
281 2.5447 -0.00000
282 3.1359 -0.00000
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305 5.8536 0.00000
306 5.9091 0.00000
307 5.9979 0.00000
308 6.0148 0.00000
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310 6.1352 0.00000
311 6.1899 0.00000
312 6.2164 0.00000
313 6.2388 0.00000
314 6.2694 0.00000
315 6.3278 0.00000
316 6.3458 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.213 26.811 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.811 37.418 -0.003 -0.000 -0.002 -0.006 -0.000 -0.003
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total augmentation occupancy for first ion, spin component: 1
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 -0.041 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.081 0.046 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.009 0.006 -0.014 -2.147 -0.010 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.665
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57900.47742 57794.38104-69469.36584 -89.25168 465.08504 -189.85498
Hartree 67821.26456 67488.29210-57163.73413 -3.86119 484.04558 -128.83030
E(xc) -2611.08856 -2609.63993 -2611.20354 0.59193 -0.12263 -0.38852
Local ************************118729.80796 98.60884 -968.10485 288.51768
n-local -799.68011 -794.69397 -780.74456 -10.91402 -4.09682 0.18029
augment 335.25134 332.07305 329.64931 0.90111 1.57106 1.87964
Kinetic 10531.26927 10479.59611 10441.40191 11.41733 23.59116 26.59631
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.9509239 -24.0685845 -40.5917025 7.4923251 1.9685529 -1.8998843
in kB -12.2087611 -17.3351967 -29.2358343 5.3962845 1.4178337 -1.3683758
external PRESSURE = -19.5932640 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.488E+01 0.113E+02 0.740E+02 -.438E+01 -.104E+02 -.740E+02 -.465E+00 -.776E+00 -.198E-01 -.321E-04 -.117E-03 -.232E-03
0.234E+01 0.786E+01 0.232E+03 -.250E+01 -.765E+01 -.232E+03 0.797E-01 -.258E+00 -.298E+00 -.766E-05 -.431E-04 0.200E-03
0.448E+02 0.566E+02 -.459E+03 -.448E+02 -.577E+02 0.459E+03 -.641E-01 0.120E+01 0.272E+00 0.426E-04 -.271E-03 0.398E-03
0.245E+01 -.906E+01 0.508E+03 -.278E+01 0.117E+02 -.510E+03 0.324E+00 -.271E+01 0.147E+01 0.562E-04 -.486E-04 0.136E-03
0.182E+02 0.434E-01 -.767E+02 -.153E+02 0.140E+01 0.773E+02 -.288E+01 -.877E+00 -.117E+01 -.972E-04 -.646E-04 -.466E-03
0.815E+01 0.292E+00 0.376E+03 -.797E+01 -.105E+00 -.376E+03 -.185E+00 -.169E+00 0.295E+00 -.503E-04 -.501E-04 0.404E-03
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-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.173E-04 0.583E-04 -.207E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.118E-04 -.229E-04 -.235E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.220E+03 -.327E+01 -.211E+01 0.739E+01 -.224E-05 -.633E-04 -.160E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.159E-04 -.220E-05 0.403E-05
-.419E+02 -.147E+02 0.212E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.145E-05 0.647E-04 -.110E-03
-.358E+02 0.353E+02 -.266E+02 0.418E+02 -.379E+02 0.223E+02 -.596E+01 0.256E+01 0.430E+01 -.819E-05 -.482E-04 0.754E-05
0.444E+02 0.549E+02 -.980E+02 -.502E+02 -.595E+02 0.948E+02 0.579E+01 0.464E+01 0.324E+01 -.204E-04 -.114E-03 0.540E-04
0.445E+02 -.783E+02 -.146E+03 -.492E+02 0.851E+02 0.145E+03 0.472E+01 -.684E+01 0.486E+00 -.100E-03 -.110E-04 0.140E-03
-.245E+02 0.750E+02 -.164E+03 0.269E+02 -.827E+02 0.165E+03 -.241E+01 0.776E+01 -.575E+00 0.529E-04 -.464E-04 0.272E-03
0.321E+02 0.139E+01 -.204E+03 -.359E+02 -.428E+01 0.211E+03 0.390E+01 0.292E+01 -.667E+01 -.535E-06 0.365E-04 0.376E-03
-.889E+02 0.771E+01 -.166E+03 0.970E+02 -.840E+01 0.168E+03 -.805E+01 0.723E+00 -.212E+01 -.452E-04 0.692E-04 0.149E-03
-.568E+02 0.188E+02 -.129E+03 0.641E+02 -.222E+02 0.130E+03 -.735E+01 0.346E+01 -.965E+00 -.181E-03 0.817E-04 0.123E-03
0.314E+02 -.216E+02 -.594E+02 -.326E+02 0.215E+02 0.519E+02 0.116E+01 0.189E+00 0.792E+01 -.792E-04 0.707E-04 0.306E-03
-----------------------------------------------------------------------------------------------
-.141E+03 -.230E+02 0.991E+02 0.732E-12 0.568E-13 0.212E-11 0.141E+03 0.231E+02 -.991E+02 -.680E-03 0.770E-03 0.247E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.035327 0.102337 0.033380
3.64319 1.18663 7.19093 -0.076488 -0.051944 -0.091130
2.92745 0.85523 14.24234 -0.022942 0.029376 -0.038799
0.98016 3.85214 3.50165 -0.002316 -0.023894 -0.038340
0.91191 3.70066 10.83196 -0.045746 0.561488 -0.593861
3.42637 3.59238 5.35134 -0.005918 0.017326 -0.091458
3.36144 3.35620 12.55577 0.033545 -0.006719 -0.037911
1.25716 6.12920 8.94385 -0.109012 -0.204133 0.242713
3.70061 6.06168 7.17946 -0.046156 -0.001773 0.038293
3.26844 5.73744 14.49291 -0.027561 0.043559 0.060213
1.10768 8.70983 3.42919 -0.002079 -0.007107 -0.049353
0.86185 8.51466 10.85531 0.427486 -0.359395 -0.037726
3.50580 8.47334 5.34819 -0.026331 -0.030222 -0.094704
3.38099 8.15700 12.63559 0.060266 -0.035822 -0.012614
6.08976 1.66641 9.05526 0.031052 -0.045672 -0.239487
8.47391 0.94253 7.21552 0.068327 -0.039775 -0.126892
7.94165 1.18965 14.44981 0.063418 -0.037367 -0.063542
5.81565 3.57445 3.47499 0.049594 -0.007343 -0.022546
5.84833 4.11701 10.79491 -0.268623 0.867456 -0.192637
8.25403 3.36542 5.37144 0.012337 0.066415 -0.098189
8.18212 3.45100 12.55662 0.012919 0.005922 0.011666
6.16166 6.59339 9.01815 -0.054909 -0.089619 0.095383
8.53625 5.87040 7.14229 0.069378 0.022841 0.016486
8.00283 6.36706 15.19815 0.008991 0.046131 -0.007255
5.88685 8.45173 3.45303 0.040864 0.001664 -0.010306
5.75108 8.99104 10.84739 0.403216 -0.661682 0.603891
8.35242 8.26439 5.29994 0.009452 0.009797 -0.121550
8.21529 8.34680 12.75246 0.000967 0.054874 -0.028687
9.42266 3.76248 15.25185 0.010067 -0.011396 0.002784
5.29595 2.07373 15.15227 -0.070558 -0.012610 0.000382
5.58084 4.97939 16.19522 0.016231 0.007223 -0.034852
0.69799 0.14651 2.41642 -0.012711 -0.017023 0.024389
0.79461 0.27824 10.26788 -0.080186 -0.047555 0.050108
2.93808 2.34424 6.28344 0.006392 0.003091 0.041890
2.88544 1.81177 12.91118 -0.027226 -0.067187 0.060616
1.50512 2.61629 2.51596 0.002382 0.039061 0.014788
1.52236 2.69321 9.71735 -0.027110 -0.179529 -0.063900
4.07524 4.76882 6.27120 0.022134 -0.069657 -0.004841
3.51144 4.24116 13.92505 0.060039 -0.054311 0.014455
4.53334 3.00847 4.30796 0.031172 -0.021741 0.015455
4.37021 3.65170 11.25589 -0.457009 -0.660765 1.109552
2.17067 4.24195 4.54961 -0.036271 0.019686 0.023863
1.94172 3.97424 12.02076 -0.044868 0.027127 -0.038870
2.60550 0.68284 8.34240 0.016783 -0.005678 -0.003667
1.45662 0.68023 14.92015 0.017376 -0.010177 0.010166
0.13701 1.40821 7.86991 -0.028769 0.022250 -0.007508
8.72917 2.24983 15.43720 0.024886 0.003379 -0.005865
0.49536 5.06854 2.56549 -0.006185 -0.018583 0.027580
0.69133 5.13438 10.09884 -0.301304 0.173149 -0.496333
3.00486 7.23003 6.27931 -0.011988 0.049966 -0.004992
3.76111 6.71217 13.27177 -0.024383 0.021630 -0.055823
1.61609 7.42942 2.49391 0.004060 0.005784 0.026717
1.40408 7.58213 9.65039 -0.055646 0.133284 -0.033101
4.11017 9.66701 6.28089 0.020366 -0.020330 0.030924
3.65812 9.21016 13.83980 0.012390 0.018446 0.023271
4.64460 7.88531 4.34328 0.011752 0.004216 0.037293
4.28641 8.47814 11.32577 0.158814 -0.056767 -0.008583
2.27596 9.10900 4.49739 -0.010999 0.025054 0.039541
1.83005 8.34877 12.16502 -0.046522 0.060968 -0.020806
2.70045 5.62431 8.39224 0.070737 0.017126 -0.070972
0.28041 6.25708 7.65577 -0.019946 0.060267 -0.085499
8.98549 5.21388 15.92889 -0.014710 -0.035576 -0.005635
5.43753 9.62382 2.44379 0.011222 -0.012276 0.017272
5.60880 0.78033 10.33861 0.070532 -0.059221 0.261293
7.96584 1.89758 6.00423 -0.025028 0.020341 0.047441
7.66081 1.97255 13.03558 -0.014033 -0.022964 0.024904
6.33914 2.30596 2.53196 -0.011508 0.025269 0.010304
6.42018 3.16217 9.60558 0.086948 -0.053253 0.208461
8.56655 4.33340 6.63840 -0.012683 -0.089089 -0.029614
9.03146 4.17262 13.71956 0.000448 -0.005466 0.001723
9.50238 3.20729 4.35038 0.047992 -0.033668 0.007625
9.22310 3.17975 11.40751 1.115564 -0.322497 -1.771548
6.98005 3.94776 4.55312 -0.040978 0.011431 0.018816
6.88438 4.24532 12.04927 0.005484 0.003325 0.008490
7.39455 0.94838 8.42524 -0.094511 0.025695 0.089902
6.50958 0.93353 15.21908 -0.038963 -0.000676 0.015871
4.95317 1.81032 7.91203 0.080688 0.016102 0.099053
3.82285 1.47552 15.48104 0.059208 0.028960 -0.006440
5.40081 4.76328 2.47208 -0.006835 -0.003891 -0.004595
5.72889 5.64051 10.25825 -0.197183 0.059740 -0.331917
8.05086 6.77733 5.88571 -0.034277 0.040122 0.009429
8.25641 7.00555 13.69187 0.007871 -0.076463 0.077870
6.37924 7.16884 2.51406 0.011230 0.018862 0.018065
6.31915 8.09314 9.62248 -0.010599 0.133835 -0.037251
8.66875 9.20291 6.59193 0.011759 -0.017816 0.028209
8.66064 9.54381 13.89910 -0.033523 0.040283 0.010557
9.59971 8.13111 4.27945 0.059514 -0.027605 0.025358
9.12757 8.07245 11.38136 -0.578925 0.532541 1.447338
7.08244 8.86113 4.48485 -0.049557 0.038261 0.005500
6.76140 8.82690 12.16214 0.014101 -0.000974 0.011025
7.56425 6.05952 8.42406 -0.027446 -0.005577 0.003370
6.58186 5.57841 15.05034 -0.064469 -0.011815 0.003260
5.06937 6.63853 7.82524 0.015284 0.022944 -0.038978
4.14679 5.70656 15.90049 -0.029780 0.028657 -0.052777
5.59305 3.34050 16.11305 0.019916 0.071485 0.005095
5.23884 2.50581 13.55753 0.012401 -0.036318 -0.035842
8.04148 7.52992 16.34948 -0.020345 -0.020877 -0.030411
1.20306 3.55740 15.76716 0.002089 -0.026524 0.008639
1.78343 6.29771 14.86740 -0.045212 -0.062698 0.014787
6.04177 5.37655 17.71688 -0.021100 -0.018872 -0.034371
3.74381 6.61254 18.70350 -0.126192 0.061853 -0.188923
1.00570 1.09031 2.51267 0.003406 -0.016273 -0.014147
1.94674 2.90037 1.69924 0.007621 -0.015529 -0.006329
0.93543 5.96285 2.56643 0.010654 0.011726 -0.012565
2.04724 7.67811 1.65985 0.000473 -0.016871 0.000527
5.77267 0.81621 2.53088 0.002856 -0.015633 -0.028480
6.71537 2.57148 1.67677 0.000195 -0.012371 0.002494
5.77530 5.68547 2.53725 0.013304 0.018628 -0.011808
6.76885 7.42156 1.66092 0.003721 -0.019472 0.003509
6.00457 2.17407 13.03548 -0.015352 -0.001686 -0.021402
0.77038 0.11956 14.50547 0.012860 0.007962 0.004007
7.48203 8.31889 16.26081 -0.014855 -0.036458 -0.032937
1.47206 2.61709 15.82239 0.003964 0.019963 0.005259
1.34438 5.93563 15.65876 0.058515 0.026396 0.018771
6.98238 5.27918 17.93499 0.053736 0.027123 0.055485
4.62309 6.19647 18.79776 -0.059928 0.058204 0.048632
3.62422 6.57876 17.72919 -0.078520 0.063585 0.354424
-----------------------------------------------------------------------------------
total drift: 0.064129 0.080995 -0.004757
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1546479771 eV
energy without entropy= -847.1662438270 energy(sigma->0) = -847.15851326
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.501 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.605 0.927 0.474 2.005
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.971 0.493 2.087
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.112
13 0.619 0.975 0.508 2.102
14 0.622 0.983 0.514 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.953 0.477 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.125
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.944 0.468 2.031
25 0.629 0.982 0.500 2.112
26 0.615 0.964 0.500 2.080
27 0.617 0.981 0.518 2.116
28 0.602 0.905 0.444 1.951
29 0.624 0.959 0.476 2.060
30 0.628 0.976 0.493 2.096
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 4.228
35 1.237 2.977 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.003 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.233 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.988 0.006 4.228
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.991 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.242 2.949 0.006 4.197
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.994 0.007 4.243
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.219
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.977 0.005 4.212
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.239 2.963 0.006 4.207
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.211
91 1.231 3.008 0.005 4.244
92 1.241 2.982 0.007 4.230
93 1.231 3.007 0.005 4.242
94 1.238 2.973 0.006 4.217
95 1.233 2.990 0.005 4.229
96 1.243 2.987 0.010 4.240
97 1.243 2.956 0.011 4.210
98 1.245 2.959 0.011 4.215
99 1.243 2.961 0.011 4.215
100 1.241 2.967 0.010 4.218
101 1.250 2.931 0.015 4.197
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.152 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.146 0.006 0.000 0.153
111 0.147 0.006 0.000 0.153
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.152 0.006 0.000 0.158
116 0.155 0.006 0.000 0.161
117 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 108.14 239.34 16.13 363.61
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1044.233
User time (sec): 854.631
System time (sec): 189.602
Elapsed time (sec): 1045.693
Maximum memory used (kb): 941136.
Average memory used (kb): N/A
Minor page faults: 301296
Major page faults: 0
Voluntary context switches: 22802