iterations/neb0_image02_iter75_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 00:30:45
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.128 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.374 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.301 0.088 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.094 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.345 0.345 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.335 0.589 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.114 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.837 0.539- 51 1.62 57 1.62 55 1.62 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 0.572 0.511 0.692- 92 1.63 94 1.64 100 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 0.297 0.186 0.551- 3 1.64 7 1.66
36 0.154 0.268 0.107- 103 0.97 4 1.67
37 0.156 0.276 0.415- 1 1.62 5 1.62
38 0.418 0.489 0.268- 9 1.62 6 1.63
39 0.360 0.435 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- 14 1.62 26 1.62
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.857 0.519- 14 1.63 12 1.64
60 0.277 0.577 0.358- 8 1.63 9 1.63
61 0.029 0.642 0.327- 23 1.62 8 1.62
62 0.922 0.535 0.680- 29 1.66 24 1.68
63 0.558 0.988 0.104- 106 1.00 25 1.61
64 0.576 0.080 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.786 0.202 0.556- 21 1.64 17 1.64
67 0.651 0.237 0.108- 107 0.97 18 1.67
68 0.659 0.325 0.410- 15 1.63 19 1.63
69 0.879 0.445 0.283- 23 1.62 20 1.62
70 0.926 0.428 0.586- 21 1.61 29 1.63
71 0.975 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.716 0.405 0.194- 20 1.62 18 1.63
74 0.707 0.436 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.096 0.650- 17 1.65 30 1.67
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.151 0.661- 30 1.62 3 1.65
79 0.554 0.489 0.106- 108 1.00 18 1.61
80 0.588 0.579 0.438- 19 1.62 22 1.62
81 0.826 0.696 0.251- 23 1.62 27 1.63
82 0.847 0.719 0.585- 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 0.573 0.643- 24 1.63 31 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.425 0.585 0.679- 31 1.64 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 0.774 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 0.634- 114 0.97 10 1.63
100 0.620 0.550 0.757- 115 0.97 31 1.64
101 0.384 0.679 0.797- 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 0.136 0.609 0.668- 99 0.97
115 0.717 0.540 0.766- 100 0.97
116 0.474 0.635 0.802- 101 0.98
117 0.372 0.676 0.756- 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
0.300647480 0.087718530 0.607975110
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345203150 0.344565880 0.535948050
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.335225620 0.589063850 0.618833390
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347319030 0.836854140 0.539376760
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.815068300 0.121964780 0.616725320
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839635460 0.353997610 0.535981020
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.820989400 0.653871370 0.648909270
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.843002850 0.856744780 0.544322060
0.966783060 0.386118730 0.651026950
0.543393780 0.212865980 0.646953080
0.572143640 0.510773760 0.691723700
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.296792920 0.185749650 0.551253360
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360136210 0.435462540 0.594458250
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199113860 0.407623540 0.513096500
0.267386660 0.070075480 0.356091680
0.149656400 0.069800060 0.636834120
0.014060210 0.144516440 0.335923740
0.895677720 0.230909850 0.658908490
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.386377860 0.688980150 0.566742930
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.375709670 0.945062960 0.590810220
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187974800 0.856671370 0.519212520
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.922253780 0.535374240 0.679867180
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.786155370 0.202160160 0.556370020
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.926410240 0.428152740 0.585672860
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706523110 0.435704610 0.514322920
0.758857240 0.097326340 0.359627710
0.667996270 0.095805150 0.649711350
0.508313220 0.185781620 0.337721450
0.392597660 0.151116170 0.660951530
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.846714980 0.718704770 0.584549580
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.888625100 0.979321340 0.593345080
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693861630 0.905846240 0.519110230
0.776272950 0.621851440 0.359577360
0.674922830 0.572852930 0.643067900
0.520238550 0.681272050 0.334016810
0.424814010 0.585388570 0.678914990
0.573500730 0.342685660 0.688170130
0.538135050 0.258085580 0.578935510
0.825836410 0.773505230 0.697907230
0.123142420 0.365210540 0.673091010
0.182730360 0.646703030 0.634434520
0.620040470 0.550417800 0.756727930
0.384329900 0.679062750 0.797410300
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
0.616316410 0.223369360 0.556657360
0.079147600 0.012268770 0.619210550
0.768004620 0.854240560 0.694286300
0.150805090 0.268851070 0.675433000
0.136162550 0.608998200 0.667698480
0.716967080 0.540357420 0.765565310
0.473568090 0.634703090 0.801707320
0.371637670 0.676298090 0.756190280
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
0.30064748 0.08771853 0.60797511
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34520315 0.34456588 0.53594805
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33522562 0.58906385 0.61883339
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34731903 0.83685414 0.53937676
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81506830 0.12196478 0.61672532
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83963546 0.35399761 0.53598102
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.82098940 0.65387137 0.64890927
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84300285 0.85674478 0.54432206
0.96678306 0.38611873 0.65102695
0.54339378 0.21286598 0.64695308
0.57214364 0.51077376 0.69172370
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29679292 0.18574965 0.55125336
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36013621 0.43546254 0.59445825
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19911386 0.40762354 0.51309650
0.26738666 0.07007548 0.35609168
0.14965640 0.06980006 0.63683412
0.01406021 0.14451644 0.33592374
0.89567772 0.23090985 0.65890849
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38637786 0.68898015 0.56674293
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37570967 0.94506296 0.59081022
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18797480 0.85667137 0.51921252
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92225378 0.53537424 0.67986718
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78615537 0.20216016 0.55637002
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92641024 0.42815274 0.58567286
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70652311 0.43570461 0.51432292
0.75885724 0.09732634 0.35962771
0.66799627 0.09580515 0.64971135
0.50831322 0.18578162 0.33772145
0.39259766 0.15111617 0.66095153
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84671498 0.71870477 0.58454958
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88862510 0.97932134 0.59334508
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69386163 0.90584624 0.51911023
0.77627295 0.62185144 0.35957736
0.67492283 0.57285293 0.64306790
0.52023855 0.68127205 0.33401681
0.42481401 0.58538857 0.67891499
0.57350073 0.34268566 0.68817013
0.53813505 0.25808558 0.57893551
0.82583641 0.77350523 0.69790723
0.12314242 0.36521054 0.67309101
0.18273036 0.64670303 0.63443452
0.62004047 0.55041780 0.75672793
0.38432990 0.67906275 0.79741030
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
0.61631641 0.22336936 0.55665736
0.07914760 0.01226877 0.61921055
0.76800462 0.85424056 0.69428630
0.15080509 0.26885107 0.67543300
0.13616255 0.60899820 0.66769848
0.71696708 0.54035742 0.76556531
0.47356809 0.63470309 0.80170732
0.37163767 0.67629809 0.75619028
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.92960525 0.85475743 14.24344633
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36376996 3.35756020 12.55601941
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.26654571 5.74002665 14.49783063
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38438777 8.15457453 12.63634613
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.94228634 1.18846385 14.44844344
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.18167661 3.44946599 12.55679182
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.99998343 6.37153187 15.20243873
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.21448953 8.34839529 12.75220304
9.42064351 3.76246446 15.25205106
5.29500288 2.07423423 15.15660973
5.57515071 4.97714297 16.20548149
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.89204519 1.81000403 12.91458732
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.50928247 4.24328634 13.92677765
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94022917 3.97201421 12.02066061
2.60550118 0.68283790 8.34240193
1.45829985 0.68015412 14.91954598
0.13700719 1.40821444 7.86991389
8.72777032 2.25005947 15.43669725
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.76498951 6.71364306 13.27747201
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.66103525 9.20899590 13.84131277
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83168660 8.34767996 12.16394477
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.98673595 5.21685791 15.92771074
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.66054949 1.96991329 13.03445879
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.02723783 4.17205731 13.72095635
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88458727 4.24564515 12.04939279
7.39454778 0.94837900 8.42524291
6.50916941 0.93355604 15.22122960
4.95316668 1.81031556 7.91203006
3.82559723 1.47252432 15.48456094
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.25066171 7.00328926 13.69464050
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.65904733 9.54282052 13.90069866
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.76120976 8.82685563 12.16154835
7.56425203 6.05951942 8.42406333
6.57666403 5.58206226 15.06558898
5.06937091 6.63853286 7.82523894
4.13952365 5.70421355 15.90540313
5.58837463 3.33923873 16.12222959
5.24376013 2.51486848 13.56311587
8.04721425 7.53728248 16.35034725
1.19993915 3.55872837 15.76896079
1.78058310 6.30168127 14.86332892
6.04187275 5.36344718 17.72837979
3.74503353 6.61700474 18.68147334
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
6.00558432 2.17658252 13.04119050
0.77123954 0.11955082 14.50666662
7.48368278 8.32399337 16.26551726
1.46949305 2.61977086 15.82382819
1.32681146 5.93427334 15.64262633
6.98635666 5.26541561 17.93541910
4.61459901 6.18475001 18.78214255
3.62135638 6.59006500 17.71578390
--------------------------------------------------------------------------------------------------------
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 426144. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12078. 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 1348
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) : 0.4234777E+04 (-0.2386627E+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 = 46182.84733287
-Hartree energ DENC = -76286.21016633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03511324
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01316985
eigenvalues EBANDS = -1934.96872077
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.77664527 eV
energy without entropy = 4234.76347542 energy(sigma->0) = 4234.77225532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4665092E+04 (-0.4563356E+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 = 46182.84733287
-Hartree energ DENC = -76286.21016633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03511324
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01379462
eigenvalues EBANDS = -6600.06097188
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.31498108 eV
energy without entropy = -430.32877570 energy(sigma->0) = -430.31957928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5130690E+03 (-0.5108635E+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 = 46182.84733287
-Hartree energ DENC = -76286.21016633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03511324
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01238876
eigenvalues EBANDS = -7113.12856486
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.38397993 eV
energy without entropy = -943.39636868 energy(sigma->0) = -943.38810951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1221322E+02 (-0.1216751E+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 = 46182.84733287
-Hartree energ DENC = -76286.21016633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03511324
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01228680
eigenvalues EBANDS = -7125.34168318
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.59720020 eV
energy without entropy = -955.60948700 energy(sigma->0) = -955.60129580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4012071E+00 (-0.4006640E+00)
number of electron 559.9999867 magnetization
augmentation part 51.8859019 magnetization
Broyden mixing:
rms(total) = 0.81265E+01 rms(broyden)= 0.81209E+01
rms(prec ) = 0.84379E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.84733287
-Hartree energ DENC = -76286.21016633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03511324
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01226164
eigenvalues EBANDS = -7125.74286515
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.99840732 eV
energy without entropy = -956.01066896 energy(sigma->0) = -956.00249453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080227E+03 (-0.4704782E+02)
number of electron 559.9999891 magnetization
augmentation part 42.2475946 magnetization
Broyden mixing:
rms(total) = 0.37648E+01 rms(broyden)= 0.37625E+01
rms(prec ) = 0.37975E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1352
1.1352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.84733287
-Hartree energ DENC = -77589.85466376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.98033236
PAW double counting = 45928.03263860 -45531.40179491
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5774.30828019
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.97566822 eV
energy without entropy = -847.98726404 energy(sigma->0) = -847.97953350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4698654E+00 (-0.1440643E+01)
number of electron 559.9999892 magnetization
augmentation part 41.5673182 magnetization
Broyden mixing:
rms(total) = 0.14617E+01 rms(broyden)= 0.14615E+01
rms(prec ) = 0.14897E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2793
1.2793 1.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.84733287
-Hartree energ DENC = -77797.64428983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.15928617
PAW double counting = 65622.21089114 -65225.25806643
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5577.54972360
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.50580285 eV
energy without entropy = -847.51739870 energy(sigma->0) = -847.50966813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3373198E+00 (-0.9578599E-01)
number of electron 559.9999891 magnetization
augmentation part 41.7801682 magnetization
Broyden mixing:
rms(total) = 0.59276E+00 rms(broyden)= 0.59274E+00
rms(prec ) = 0.61003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5582
1.0867 1.0867 2.5013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.84733287
-Hartree energ DENC = -77893.87916981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.13225855
PAW double counting = 75682.39668315 -75285.50304396
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5484.89131070
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16848307 eV
energy without entropy = -847.18007891 energy(sigma->0) = -847.17234835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4707325E-01 (-0.4081029E-01)
number of electron 559.9999891 magnetization
augmentation part 41.7059069 magnetization
Broyden mixing:
rms(total) = 0.85548E-01 rms(broyden)= 0.85503E-01
rms(prec ) = 0.96153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5007
2.5209 1.0378 1.0378 1.4065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.84733287
-Hartree energ DENC = -78017.13852077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.04026579
PAW double counting = 83530.28339610 -83133.96302724
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5366.91962342
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12140982 eV
energy without entropy = -847.13300567 energy(sigma->0) = -847.12527510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.6531385E-02 (-0.7197345E-02)
number of electron 559.9999891 magnetization
augmentation part 41.6623621 magnetization
Broyden mixing:
rms(total) = 0.59254E-01 rms(broyden)= 0.59224E-01
rms(prec ) = 0.67503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3849
2.5541 1.6658 1.0274 1.0274 0.6497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.84733287
-Hartree energ DENC = -78040.01285484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59276195
PAW double counting = 83090.79556690 -82694.43914848
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5344.64036645
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12794121 eV
energy without entropy = -847.13953705 energy(sigma->0) = -847.13180649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.6574469E-04 (-0.6669275E-03)
number of electron 559.9999891 magnetization
augmentation part 41.6759857 magnetization
Broyden mixing:
rms(total) = 0.33553E-01 rms(broyden)= 0.33549E-01
rms(prec ) = 0.42427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4739
2.5009 2.2512 1.0329 1.0329 1.0128 1.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.84733287
-Hartree energ DENC = -78050.52830102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69581295
PAW double counting = 82879.58726908 -82483.14930744
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5334.30944875
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12787546 eV
energy without entropy = -847.13947131 energy(sigma->0) = -847.13174074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.1493514E-02 (-0.7007991E-03)
number of electron 559.9999891 magnetization
augmentation part 41.6763156 magnetization
Broyden mixing:
rms(total) = 0.11831E-01 rms(broyden)= 0.11820E-01
rms(prec ) = 0.20929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5030
2.9540 2.5216 1.1468 1.1468 0.8996 0.9259 0.9259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.84733287
-Hartree energ DENC = -78067.18660770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83558983
PAW double counting = 82559.44706332 -82162.94354945
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5317.85796469
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12936898 eV
energy without entropy = -847.14096482 energy(sigma->0) = -847.13323426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3643914E-02 (-0.4421826E-03)
number of electron 559.9999891 magnetization
augmentation part 41.6815812 magnetization
Broyden mixing:
rms(total) = 0.13523E-01 rms(broyden)= 0.13517E-01
rms(prec ) = 0.17645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5043
3.1296 2.5413 1.1440 1.1440 1.1473 1.1473 0.8906 0.8906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.84733287
-Hartree energ DENC = -78079.62524128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90498765
PAW double counting = 82460.85290387 -82064.30022741
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5305.54153543
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13301289 eV
energy without entropy = -847.14460874 energy(sigma->0) = -847.13687817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4295975E-02 (-0.2916010E-03)
number of electron 559.9999891 magnetization
augmentation part 41.6811153 magnetization
Broyden mixing:
rms(total) = 0.93700E-02 rms(broyden)= 0.93615E-02
rms(prec ) = 0.12214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5953
3.4955 2.4573 2.1659 1.1342 1.1342 0.8992 1.0355 1.0180 1.0180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.84733287
-Hartree energ DENC = -78086.87565076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92995463
PAW double counting = 82511.75329399 -82115.20000568
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5298.32100076
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13730886 eV
energy without entropy = -847.14890471 energy(sigma->0) = -847.14117415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4859513E-02 (-0.1177266E-03)
number of electron 559.9999891 magnetization
augmentation part 41.6788752 magnetization
Broyden mixing:
rms(total) = 0.34529E-02 rms(broyden)= 0.34467E-02
rms(prec ) = 0.53406E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7113
4.8192 2.7675 2.4889 1.0834 1.0834 1.0807 1.0807 0.9130 0.9130 0.8827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.84733287
-Hartree energ DENC = -78095.04630118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96394374
PAW double counting = 82606.38873727 -82209.84366018
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5290.18098774
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14216838 eV
energy without entropy = -847.15376423 energy(sigma->0) = -847.14603366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2341860E-02 (-0.4150872E-04)
number of electron 559.9999891 magnetization
augmentation part 41.6776662 magnetization
Broyden mixing:
rms(total) = 0.36448E-02 rms(broyden)= 0.36435E-02
rms(prec ) = 0.43204E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7168
5.3387 2.8254 2.4702 1.0321 1.0321 1.2208 1.0208 1.0208 1.1051 0.9584
0.8598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.84733287
-Hartree energ DENC = -78099.21574846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96810765
PAW double counting = 82625.37385307 -82228.83287491
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5286.01394729
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14451024 eV
energy without entropy = -847.15610609 energy(sigma->0) = -847.14837552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1085393E-02 (-0.1972464E-04)
number of electron 559.9999891 magnetization
augmentation part 41.6777918 magnetization
Broyden mixing:
rms(total) = 0.24897E-02 rms(broyden)= 0.24881E-02
rms(prec ) = 0.29616E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7233
5.6496 2.8199 2.4547 1.2900 1.2900 1.3400 0.9980 0.9980 1.0544 1.0544
0.8650 0.8650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.84733287
-Hartree energ DENC = -78100.32644051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96296714
PAW double counting = 82609.33876559 -82212.79842460
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.89856296
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14559563 eV
energy without entropy = -847.15719148 energy(sigma->0) = -847.14946091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2454
total energy-change (2. order) :-0.7274041E-03 (-0.2971802E-05)
number of electron 559.9999891 magnetization
augmentation part 41.6780772 magnetization
Broyden mixing:
rms(total) = 0.13162E-02 rms(broyden)= 0.13159E-02
rms(prec ) = 0.16914E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8625
6.8323 3.2063 2.5116 2.4835 0.9711 0.9711 1.1768 1.1768 0.8709 1.0277
1.0277 0.9782 0.9782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.84733287
-Hartree energ DENC = -78101.00848670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95962389
PAW double counting = 82598.66537514 -82202.12548138
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.21345369
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14632303 eV
energy without entropy = -847.15791888 energy(sigma->0) = -847.15018832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.5429165E-03 (-0.3803073E-05)
number of electron 559.9999891 magnetization
augmentation part 41.6783855 magnetization
Broyden mixing:
rms(total) = 0.68790E-03 rms(broyden)= 0.68720E-03
rms(prec ) = 0.84707E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8602
7.0751 3.4251 2.6193 2.4853 0.9905 0.9905 1.2348 1.2348 1.0280 1.0280
0.8726 0.8726 1.0935 1.0935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.84733287
-Hartree energ DENC = -78101.70891588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95721347
PAW double counting = 82592.65383336 -82196.11470474
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.51039186
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14686595 eV
energy without entropy = -847.15846180 energy(sigma->0) = -847.15073123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.1067718E-03 (-0.3030783E-05)
number of electron 559.9999891 magnetization
augmentation part 41.6781102 magnetization
Broyden mixing:
rms(total) = 0.65209E-03 rms(broyden)= 0.65102E-03
rms(prec ) = 0.72881E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8224
7.3316 3.5672 2.8157 2.4783 1.2555 1.2555 0.9855 0.9855 1.1790 1.0779
0.9078 0.9078 0.9846 0.8022 0.8022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.84733287
-Hartree energ DENC = -78101.87187124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95998167
PAW double counting = 82593.75366944 -82197.21441477
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.35043754
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14697272 eV
energy without entropy = -847.15856857 energy(sigma->0) = -847.15083801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3524610E-04 (-0.3503248E-06)
number of electron 559.9999891 magnetization
augmentation part 41.6782654 magnetization
Broyden mixing:
rms(total) = 0.57658E-03 rms(broyden)= 0.57654E-03
rms(prec ) = 0.62395E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8256
7.3711 3.7553 2.8220 2.4516 1.7039 1.2300 1.2300 1.0541 1.0541 0.8625
0.8940 0.8940 0.9656 0.9656 0.9778 0.9778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.84733287
-Hartree energ DENC = -78101.92734980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95967955
PAW double counting = 82593.12425993 -82196.58389648
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.29580089
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14700797 eV
energy without entropy = -847.15860382 energy(sigma->0) = -847.15087325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1950470E-04 (-0.2010963E-06)
number of electron 559.9999891 magnetization
augmentation part 41.6783001 magnetization
Broyden mixing:
rms(total) = 0.26586E-03 rms(broyden)= 0.26576E-03
rms(prec ) = 0.30098E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9076
7.8145 4.7022 2.9442 2.4948 2.2448 0.9966 0.9966 1.2235 1.2235 0.9802
0.9802 0.8626 0.8626 1.0718 0.9944 1.0186 1.0186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.84733287
-Hartree energ DENC = -78101.97352708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96026494
PAW double counting = 82595.40052846 -82198.85964001
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.25075350
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14702747 eV
energy without entropy = -847.15862332 energy(sigma->0) = -847.15089276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8240881E-05 (-0.1604798E-06)
number of electron 559.9999891 magnetization
augmentation part 41.6783001 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.84733287
-Hartree energ DENC = -78102.04105686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96100639
PAW double counting = 82595.93538854 -82199.39426802
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.18420547
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14703571 eV
energy without entropy = -847.15863156 energy(sigma->0) = -847.15090100
--------------------------------------------------------------------------------------------------------
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 -90.3355 2 -90.3131 3 -90.2589 4 -89.9531 5 -90.0721
6 -90.2258 7 -90.4381 8 -90.1806 9 -90.2488 10 -90.2231
11 -89.9243 12 -90.4653 13 -90.2125 14 -90.3814 15 -90.4776
16 -90.2951 17 -91.2229 18 -89.9686 19 -90.4265 20 -90.1975
21 -90.5014 22 -90.2584 23 -90.1790 24 -90.6747 25 -89.9463
26 -90.6153 27 -90.1907 28 -91.2096 29 -90.8004 30 -90.7030
31 -90.5068 32 -75.4371 33 -76.3673 34 -76.1605 35 -76.0192
36 -76.4516 37 -76.1416 38 -76.1498 39 -75.9703 40 -76.0636
41 -76.2678 42 -76.0716 43 -75.7216 44 -76.2139 45 -76.3342
46 -76.2165 47 -76.7884 48 -75.4662 49 -75.9756 50 -76.1082
51 -76.2240 52 -76.4166 53 -76.1930 54 -76.1681 55 -76.2205
56 -76.0504 57 -76.3709 58 -76.0509 59 -76.3702 60 -76.1254
61 -76.0752 62 -76.5096 63 -75.4680 64 -76.5402 65 -76.1427
66 -76.9736 67 -76.5063 68 -76.4531 69 -76.1238 70 -76.6364
71 -76.0741 72 -76.3888 73 -76.0590 74 -76.5753 75 -76.2911
76 -76.8127 77 -76.3068 78 -76.4140 79 -75.4942 80 -76.1304
81 -76.0940 82 -76.5377 83 -76.4870 84 -76.2660 85 -76.1691
86 -76.9976 87 -76.0488 88 -76.5542 89 -76.0407 90 -76.5236
91 -76.1906 92 -76.3065 93 -76.2005 94 -76.3541 95 -76.6204
96 -76.6043 97 -76.3171 98 -76.4089 99 -76.0516 100 -76.4466
101 -74.5393 102 -38.9249 103 -40.6594 104 -38.9601 105 -40.6089
106 -38.9410 107 -40.7107 108 -38.9693 109 -40.6879 110 -40.5109
111 -40.3310 112 -40.5715 113 -40.2992 114 -40.1468 115 -40.6827
116 -38.4878 117 -38.5987
E-fermi : -1.0856 XC(G=0): -6.1444 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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265 -3.0024 2.00000
266 -2.9753 2.00000
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270 -2.8527 2.00000
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272 -2.7548 2.00000
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275 -2.6630 2.00000
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277 -2.5032 2.00000
278 -2.4662 2.00000
279 -2.4251 2.00000
280 -1.2540 1.99991
281 2.5419 -0.00000
282 3.1343 -0.00000
283 3.6264 -0.00000
284 4.0452 -0.00000
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286 4.4683 0.00000
287 4.5001 0.00000
288 4.5640 0.00000
289 4.6223 0.00000
290 4.8321 0.00000
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292 5.1427 0.00000
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295 5.2336 0.00000
296 5.2795 0.00000
297 5.3572 0.00000
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299 5.4587 0.00000
300 5.4891 0.00000
301 5.5976 0.00000
302 5.6332 0.00000
303 5.7149 0.00000
304 5.7268 0.00000
305 5.8509 0.00000
306 5.9066 0.00000
307 5.9985 0.00000
308 6.0145 0.00000
309 6.0804 0.00000
310 6.1355 0.00000
311 6.1891 0.00000
312 6.2149 0.00000
313 6.2403 0.00000
314 6.2657 0.00000
315 6.3248 0.00000
316 6.3460 0.00000
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324 6.5955 0.00000
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336 6.9269 0.00000
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338 7.0116 0.00000
339 7.0317 0.00000
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 37.419 -0.003 -0.000 -0.002 -0.006 -0.000 -0.003
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total augmentation occupancy for first ion, spin component: 1
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0.019 -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 57849.60837 57754.84746-69421.79698 -91.84820 459.60020 -188.02993
Hartree 67771.92129 67447.84574-57117.60562 -5.65468 481.45648 -126.55365
E(xc) -2611.09656 -2609.63895 -2611.23176 0.58482 -0.12400 -0.39216
Local ************************118635.98852 102.75599 -960.41942 284.13003
n-local -799.89439 -794.95141 -780.84892 -10.87999 -4.25541 0.16800
augment 335.27805 332.07171 329.69808 0.91722 1.60696 1.89450
Kinetic 10531.18213 10479.24445 10442.03795 11.69068 24.18711 26.79257
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.1843364 -24.2628557 -40.1615375 7.5658362 2.0519254 -1.9906484
in kB -12.3768746 -17.4751189 -28.9260115 5.4492302 1.4778821 -1.4337479
external PRESSURE = -19.5926683 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.485E+01 0.113E+02 0.739E+02 -.435E+01 -.104E+02 -.738E+02 -.465E+00 -.780E+00 -.201E-01 -.361E-04 -.118E-03 -.223E-03
0.235E+01 0.785E+01 0.232E+03 -.251E+01 -.764E+01 -.232E+03 0.807E-01 -.258E+00 -.298E+00 -.498E-05 -.462E-04 0.194E-03
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0.245E+01 -.906E+01 0.508E+03 -.278E+01 0.117E+02 -.510E+03 0.324E+00 -.271E+01 0.147E+01 0.533E-04 -.295E-04 0.121E-03
0.182E+02 -.106E-01 -.767E+02 -.154E+02 0.144E+01 0.773E+02 -.294E+01 -.876E+00 -.124E+01 -.977E-04 -.634E-04 -.443E-03
0.815E+01 0.290E+00 0.376E+03 -.798E+01 -.104E+00 -.376E+03 -.185E+00 -.169E+00 0.295E+00 -.479E-04 -.510E-04 0.390E-03
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-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.673E-05 -.319E-04 -.295E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.220E+03 -.327E+01 -.211E+01 0.739E+01 0.282E-05 -.579E-04 -.335E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.209E-04 -.109E-04 -.331E-05
-.419E+02 -.147E+02 0.212E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.505E-05 0.665E-04 -.125E-03
-.356E+02 0.357E+02 -.267E+02 0.416E+02 -.383E+02 0.223E+02 -.596E+01 0.262E+01 0.432E+01 -.110E-05 -.526E-04 0.701E-05
0.445E+02 0.548E+02 -.980E+02 -.503E+02 -.595E+02 0.948E+02 0.580E+01 0.465E+01 0.322E+01 -.203E-04 -.111E-03 0.598E-04
0.447E+02 -.779E+02 -.146E+03 -.495E+02 0.847E+02 0.146E+03 0.475E+01 -.681E+01 0.454E+00 -.932E-04 -.157E-04 0.141E-03
-.246E+02 0.752E+02 -.164E+03 0.271E+02 -.830E+02 0.165E+03 -.243E+01 0.779E+01 -.575E+00 0.474E-04 -.448E-04 0.271E-03
0.328E+02 0.177E+01 -.203E+03 -.368E+02 -.474E+01 0.209E+03 0.404E+01 0.298E+01 -.660E+01 -.343E-05 0.419E-04 0.365E-03
-.891E+02 0.781E+01 -.165E+03 0.971E+02 -.850E+01 0.167E+03 -.803E+01 0.727E+00 -.202E+01 -.363E-04 0.691E-04 0.148E-03
-.558E+02 0.201E+02 -.130E+03 0.631E+02 -.236E+02 0.132E+03 -.731E+01 0.360E+01 -.104E+01 -.167E-03 0.798E-04 0.126E-03
0.318E+02 -.226E+02 -.589E+02 -.332E+02 0.225E+02 0.508E+02 0.124E+01 0.134E+00 0.815E+01 -.778E-04 0.728E-04 0.296E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.223E+02 0.994E+02 0.100E-11 0.160E-12 0.597E-12 0.138E+03 0.224E+02 -.994E+02 -.586E-03 0.731E-03 0.250E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.035722 0.105078 0.033727
3.64319 1.18663 7.19093 -0.077996 -0.052496 -0.092245
2.92961 0.85476 14.24345 0.009072 -0.030513 0.009851
0.98016 3.85214 3.50165 -0.002413 -0.023913 -0.039453
0.91191 3.70066 10.83196 -0.070670 0.549781 -0.620945
3.42637 3.59238 5.35134 -0.006142 0.017168 -0.092782
3.36377 3.35756 12.55602 -0.047157 -0.017434 0.034753
1.25716 6.12920 8.94385 -0.110113 -0.201325 0.243693
3.70061 6.06168 7.17946 -0.047344 -0.001847 0.036725
3.26655 5.74003 14.49783 -0.040225 -0.019296 -0.012350
1.10768 8.70983 3.42919 -0.002179 -0.007049 -0.050517
0.86185 8.51466 10.85531 0.461850 -0.364087 -0.025550
3.50580 8.47334 5.34819 -0.026493 -0.030226 -0.095979
3.38439 8.15457 12.63635 -0.024649 0.041910 0.011792
6.08976 1.66641 9.05526 0.031222 -0.047409 -0.242437
8.47391 0.94253 7.21552 0.069642 -0.039740 -0.128512
7.94229 1.18846 14.44844 -0.022905 -0.000851 0.022300
5.81565 3.57445 3.47499 0.049649 -0.007415 -0.023933
5.84833 4.11701 10.79491 -0.243527 0.872123 -0.188326
8.25403 3.36542 5.37144 0.012367 0.066562 -0.099431
8.18168 3.44947 12.55679 -0.004401 0.011035 -0.009042
6.16166 6.59339 9.01815 -0.053924 -0.089499 0.091706
8.53625 5.87040 7.14229 0.070634 0.022680 0.015070
7.99998 6.37153 15.20244 -0.017103 -0.017358 0.014356
5.88685 8.45173 3.45303 0.040920 0.001591 -0.011774
5.75108 8.99104 10.84739 0.396379 -0.657240 0.586503
8.35242 8.26439 5.29994 0.009447 0.009847 -0.122860
8.21449 8.34840 12.75220 0.010723 -0.071779 0.033457
9.42064 3.76246 15.25205 -0.015303 0.025762 0.018981
5.29500 2.07423 15.15661 0.014712 0.017197 -0.001429
5.57515 4.97714 16.20548 -0.015615 0.034664 -0.021102
0.69799 0.14651 2.41642 -0.012688 -0.017169 0.024582
0.79461 0.27824 10.26788 -0.083510 -0.047412 0.051124
2.93808 2.34424 6.28344 0.006604 0.002912 0.042163
2.89205 1.81000 12.91459 -0.018968 0.036245 -0.015902
1.50512 2.61629 2.51596 0.002336 0.039176 0.014932
1.52236 2.69321 9.71735 -0.027643 -0.182868 -0.070063
4.07524 4.76882 6.27120 0.022303 -0.069334 -0.004370
3.50928 4.24329 13.92678 0.048894 -0.053390 -0.013951
4.53334 3.00847 4.30796 0.030854 -0.021772 0.015848
4.37021 3.65170 11.25589 -0.448950 -0.656272 1.100229
2.17067 4.24195 4.54961 -0.036005 0.019637 0.024182
1.94023 3.97201 12.02066 0.043255 0.007945 0.018334
2.60550 0.68284 8.34240 0.017349 -0.005924 -0.004014
1.45830 0.68015 14.91955 0.006009 -0.001662 0.020329
0.13701 1.40821 7.86991 -0.029647 0.021750 -0.008093
8.72777 2.25006 15.43670 0.026882 -0.013685 -0.009016
0.49536 5.06854 2.56549 -0.006155 -0.018737 0.027719
0.69133 5.13438 10.09884 -0.300138 0.173402 -0.496106
3.00486 7.23003 6.27931 -0.011790 0.049592 -0.004641
3.76499 6.71364 13.27747 -0.018635 -0.010420 -0.057802
1.61609 7.42942 2.49391 0.004016 0.005823 0.026845
1.40408 7.58213 9.65039 -0.059600 0.130158 -0.040180
4.11017 9.66701 6.28089 0.020557 -0.020030 0.031285
3.66104 9.20900 13.84131 -0.009593 0.023177 0.000837
4.64460 7.88531 4.34328 0.011392 0.004118 0.037685
4.28641 8.47814 11.32577 0.182240 -0.062791 -0.024589
2.27596 9.10900 4.49739 -0.010748 0.024983 0.039884
1.83169 8.34768 12.16394 -0.006288 0.051801 -0.001336
2.70045 5.62431 8.39224 0.071766 0.016679 -0.070986
0.28041 6.25708 7.65577 -0.020708 0.059736 -0.086285
8.98674 5.21686 15.92771 -0.024833 -0.037397 -0.012083
5.43753 9.62382 2.44379 0.011150 -0.012428 0.017570
5.60880 0.78033 10.33861 0.069558 -0.060591 0.261963
7.96584 1.89758 6.00423 -0.025224 0.020006 0.047854
7.66055 1.96991 13.03446 -0.003684 -0.004921 -0.000318
6.33914 2.30596 2.53196 -0.011627 0.025421 0.010555
6.42018 3.16217 9.60558 0.083884 -0.052425 0.210141
8.56655 4.33340 6.63840 -0.012953 -0.088958 -0.029325
9.02724 4.17206 13.72096 0.012568 -0.003828 -0.012430
9.50238 3.20729 4.35038 0.047697 -0.033762 0.007937
9.22310 3.17975 11.40751 1.103937 -0.323366 -1.759552
6.98005 3.94776 4.55312 -0.040768 0.011375 0.019218
6.88459 4.24565 12.04939 0.003335 -0.009843 0.000200
7.39455 0.94838 8.42524 -0.095543 0.025925 0.091038
6.50917 0.93356 15.22123 0.003753 0.016109 -0.021137
4.95317 1.81032 7.91203 0.081575 0.016503 0.100077
3.82560 1.47252 15.48456 -0.019472 0.004361 -0.031472
5.40081 4.76328 2.47208 -0.006945 -0.004102 -0.004364
5.72889 5.64051 10.25825 -0.200411 0.057976 -0.330244
8.05086 6.77733 5.88571 -0.034471 0.039843 0.009849
8.25066 7.00329 13.69464 0.011685 0.038016 -0.026272
6.37924 7.16884 2.51406 0.011089 0.018995 0.018376
6.31915 8.09314 9.62248 -0.010590 0.133962 -0.036661
8.66875 9.20291 6.59193 0.011507 -0.017607 0.028626
8.65905 9.54282 13.90070 -0.004518 0.006489 -0.012625
9.59971 8.13111 4.27945 0.059210 -0.027698 0.025689
9.12757 8.07245 11.38136 -0.594808 0.533497 1.472685
7.08244 8.86113 4.48485 -0.049316 0.038215 0.005908
6.76121 8.82686 12.16155 0.011283 0.007488 0.015180
7.56425 6.05952 8.42406 -0.028823 -0.005330 0.004523
6.57666 5.58206 15.06559 -0.008266 0.022307 -0.023704
5.06937 6.63853 7.82524 0.016044 0.022990 -0.037893
4.13952 5.70421 15.90540 0.061860 0.008261 0.016254
5.58837 3.33924 16.12223 0.013435 0.034195 -0.030517
5.24376 2.51487 13.56312 -0.032325 -0.028090 0.002152
8.04721 7.53728 16.35035 -0.032968 -0.024004 -0.025423
1.19994 3.55873 15.76896 0.008912 0.014147 0.006338
1.78058 6.30168 14.86333 -0.028941 -0.039815 -0.024146
6.04187 5.36345 17.72838 0.019967 -0.000191 -0.019348
3.74503 6.61700 18.68147 -0.146608 0.109213 0.218213
1.00570 1.09031 2.51267 0.003342 -0.016322 -0.014450
1.94674 2.90037 1.69924 0.007540 -0.015610 -0.006620
0.93543 5.96285 2.56643 0.010587 0.011736 -0.012845
2.04724 7.67811 1.65985 0.000383 -0.016865 0.000262
5.77267 0.81621 2.53088 0.002831 -0.015643 -0.028811
6.71537 2.57148 1.67677 0.000166 -0.012433 0.002084
5.77530 5.68547 2.53725 0.013319 0.018692 -0.012136
6.76885 7.42156 1.66092 0.003696 -0.019534 0.003030
6.00558 2.17658 13.04119 0.007769 -0.014047 -0.041715
0.77124 0.11955 14.50667 0.018907 0.002278 0.000256
7.48368 8.32399 16.26552 -0.011278 -0.042694 -0.031046
1.46949 2.61977 15.82383 0.024145 -0.030177 0.007844
1.32681 5.93427 15.64263 0.044759 0.011455 0.066213
6.98636 5.26542 17.93542 -0.010268 0.037840 0.052926
4.61460 6.18475 18.78214 -0.028441 0.052828 0.024537
3.62136 6.59007 17.71578 -0.094381 0.035962 -0.005254
-----------------------------------------------------------------------------------
total drift: 0.069223 0.084616 0.018094
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1470357138 eV
energy without entropy= -847.1586315632 energy(sigma->0) = -847.15090100
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.502 2.118
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.604 0.925 0.472 2.001
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.971 0.494 2.088
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.112
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.117
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.953 0.477 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.985 0.518 2.125
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.468 2.030
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.602 0.903 0.442 1.947
29 0.624 0.960 0.477 2.060
30 0.628 0.976 0.493 2.097
31 0.626 0.973 0.492 2.091
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.237 2.978 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.002 0.006 4.243
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 2.989 0.006 4.229
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.948 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 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.219
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.976 0.005 4.210
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.962 0.006 4.207
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.241 2.982 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 1.244 2.986 0.010 4.240
97 1.243 2.956 0.011 4.210
98 1.245 2.960 0.011 4.216
99 1.243 2.963 0.011 4.216
100 1.241 2.966 0.010 4.217
101 1.249 2.938 0.015 4.203
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 0.147 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 0.151 0.006 0.000 0.158
116 0.155 0.006 0.000 0.161
117 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 108.14 239.34 16.13 363.61
total amount of memory used by VASP MPI-rank0 426144. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12078. 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): 1054.723
User time (sec): 868.714
System time (sec): 186.009
Elapsed time (sec): 1056.115
Maximum memory used (kb): 942224.
Average memory used (kb): N/A
Minor page faults: 311773
Major page faults: 0
Voluntary context switches: 23445