iterations/neb0_image02_iter79_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 03:14:12
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 1.66 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 55 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 1.65 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- 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 1.63 100 1.64 94 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 1.66
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 0.149 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 0.567- 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 0.375 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 1.65
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.944 0.281- 16 1.62 27 1.63
86 0.889 0.979 0.593- 17 1.66 28 1.72
87 0.985 0.834 0.183- 27 1.62 11 1.62
88 0.937 0.828 0.486- 12 1.63 28 1.67
89 0.727 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.906 0.519- 28 1.64 26 1.67
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.675 0.572 0.642- 31 1.63 24 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.425 0.586 0.679- 31 1.64 10 1.66
95 0.574 0.343 0.688- 30 1.62 31 1.64
96 0.538 0.257 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- 117 0.98 116 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 0.556- 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 0.716 0.542 0.765- 100 0.97
116 0.475 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
0.300403990 0.087761870 0.607911680
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345047110 0.344487990 0.535947080
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.335395110 0.588909040 0.618639800
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347087440 0.836928770 0.539364240
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.815080540 0.122069270 0.616753310
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839688200 0.354162550 0.535973990
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.821326360 0.653438890 0.648710590
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.843080120 0.856686710 0.544312410
0.967017810 0.386097820 0.651019440
0.543436170 0.212747660 0.646762000
0.572964780 0.510908640 0.691340360
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.296161460 0.185865590 0.551118100
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360311510 0.435229320 0.594364880
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199221890 0.407830920 0.513092010
0.267386660 0.070075480 0.356091680
0.149458600 0.069812940 0.636833760
0.014060210 0.144516440 0.335923740
0.895760150 0.230924880 0.658940340
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.386152410 0.688945300 0.566568840
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.375430820 0.945182230 0.590749490
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187821550 0.856609790 0.519241830
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.922229000 0.535117520 0.679923470
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.786200180 0.202415850 0.556423290
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.926834730 0.428216760 0.585617800
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706509610 0.435685300 0.514315280
0.758857240 0.097326340 0.359627710
0.668044240 0.095714860 0.649624130
0.508313220 0.185781620 0.337721450
0.392386830 0.151409120 0.660819400
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.847348940 0.718881250 0.584446690
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.888799610 0.979461260 0.593291350
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693877970 0.905842730 0.519125030
0.776272950 0.621851440 0.359577360
0.675375430 0.572329250 0.642424100
0.520238550 0.681272050 0.334016810
0.425323270 0.585603600 0.678680850
0.574020320 0.342799300 0.687792920
0.537662990 0.257185600 0.578688600
0.825315270 0.772825900 0.697887760
0.123431280 0.365064630 0.673004900
0.183175210 0.646431940 0.634678620
0.619819790 0.551924480 0.756181240
0.384288200 0.678665140 0.798187050
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
0.616257450 0.223115120 0.556421720
0.079017400 0.012267170 0.619162030
0.767881520 0.853781420 0.694117800
0.151034060 0.268595000 0.675368980
0.137901510 0.609075330 0.668352620
0.716263470 0.541694930 0.765473300
0.474554840 0.635730310 0.802327870
0.372175330 0.675059910 0.756787330
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
0.30040399 0.08776187 0.60791168
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34504711 0.34448799 0.53594708
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33539511 0.58890904 0.61863980
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34708744 0.83692877 0.53936424
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81508054 0.12206927 0.61675331
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83968820 0.35416255 0.53597399
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.82132636 0.65343889 0.64871059
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84308012 0.85668671 0.54431241
0.96701781 0.38609782 0.65101944
0.54343617 0.21274766 0.64676200
0.57296478 0.51090864 0.69134036
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29616146 0.18586559 0.55111810
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36031151 0.43522932 0.59436488
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19922189 0.40783092 0.51309201
0.26738666 0.07007548 0.35609168
0.14945860 0.06981294 0.63683376
0.01406021 0.14451644 0.33592374
0.89576015 0.23092488 0.65894034
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38615241 0.68894530 0.56656884
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37543082 0.94518223 0.59074949
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18782155 0.85660979 0.51924183
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92222900 0.53511752 0.67992347
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78620018 0.20241585 0.55642329
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92683473 0.42821676 0.58561780
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70650961 0.43568530 0.51431528
0.75885724 0.09732634 0.35962771
0.66804424 0.09571486 0.64962413
0.50831322 0.18578162 0.33772145
0.39238683 0.15140912 0.66081940
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84734894 0.71888125 0.58444669
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88879961 0.97946126 0.59329135
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69387797 0.90584273 0.51912503
0.77627295 0.62185144 0.35957736
0.67537543 0.57232925 0.64242410
0.52023855 0.68127205 0.33401681
0.42532327 0.58560360 0.67868085
0.57402032 0.34279930 0.68779292
0.53766299 0.25718560 0.57868860
0.82531527 0.77282590 0.69788776
0.12343128 0.36506463 0.67300490
0.18317521 0.64643194 0.63467862
0.61981979 0.55192448 0.75618124
0.38428820 0.67866514 0.79818705
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
0.61625745 0.22311512 0.55642172
0.07901740 0.01226717 0.61916203
0.76788152 0.85378142 0.69411780
0.15103406 0.26859500 0.67536898
0.13790151 0.60907533 0.66835262
0.71626347 0.54169493 0.76547330
0.47455484 0.63573031 0.80232787
0.37217533 0.67505991 0.75678733
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.92723261 0.85517975 14.24196031
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36224945 3.35680121 12.55599669
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.26819728 5.73851814 14.49329527
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38213108 8.15530175 12.63605282
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.94240561 1.18948203 14.44909919
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.18219052 3.45107322 12.55662713
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
8.00326688 6.36731764 15.19778412
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.21524247 8.34782944 12.75197696
9.42293099 3.76226071 15.25187511
5.29541594 2.07308128 15.15213317
5.58315217 4.97845728 16.19650073
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.88589204 1.81113379 12.91141849
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.51099065 4.24101377 13.92459021
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94128185 3.97403499 12.02055542
2.60550118 0.68283790 8.34240193
1.45637243 0.68027963 14.91953754
0.13700719 1.40821444 7.86991389
8.72857354 2.25020593 15.43744342
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.76279265 6.71330347 13.27339348
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.65831805 9.21015811 13.83989001
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83019329 8.34707991 12.16463144
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.98649449 5.21435635 15.92902948
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.66098614 1.97240482 13.03570678
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.03137420 4.17268114 13.71966642
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88445572 4.24545698 12.04921380
7.39454778 0.94837900 8.42524291
6.50963685 0.93267622 15.21918624
4.95316668 1.81031556 7.91203006
3.82354284 1.47537892 15.48146544
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.25683922 7.00500894 13.69223003
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.66074782 9.54418395 13.89943989
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.76136898 8.82682143 12.16189508
7.56425203 6.05951942 8.42406333
6.58107431 5.57695936 15.05050624
5.06937091 6.63853286 7.82523894
4.14448605 5.70630887 15.89991778
5.59343768 3.34034607 16.11339244
5.23916023 2.50609879 13.55733134
8.04213609 7.53066287 16.34989112
1.20275389 3.55730658 15.76694344
1.78491786 6.29903968 14.86904761
6.03972238 5.37812875 17.71557211
3.74462719 6.61313030 18.69967079
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
6.00500980 2.17410513 13.03567000
0.76997083 0.11953523 14.50552991
7.48248325 8.31951937 16.26156970
1.47172421 2.61727563 15.82232835
1.34375644 5.93502492 15.65795131
6.97950046 5.27844874 17.93326352
4.62421422 6.19475957 18.79668059
3.62659551 6.57799978 17.72977140
--------------------------------------------------------------------------------------------------------
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 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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) : 0.4234926E+04 (-0.2386620E+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 = 46226.83977635
-Hartree energ DENC = -76330.20790456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.04059948
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01318969
eigenvalues EBANDS = -1934.81990843
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.92566894 eV
energy without entropy = 4234.91247925 energy(sigma->0) = 4234.92127237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4665207E+04 (-0.4563381E+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 = 46226.83977635
-Hartree energ DENC = -76330.20790456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.04059948
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01637909
eigenvalues EBANDS = -6600.03058959
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.28182283 eV
energy without entropy = -430.29820191 energy(sigma->0) = -430.28728252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5130862E+03 (-0.5108745E+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 = 46226.83977635
-Hartree energ DENC = -76330.20790456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.04059948
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01204093
eigenvalues EBANDS = -7113.11243040
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.36800179 eV
energy without entropy = -943.38004272 energy(sigma->0) = -943.37201543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1221348E+02 (-0.1216779E+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 = 46226.83977635
-Hartree energ DENC = -76330.20790456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.04059948
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01197779
eigenvalues EBANDS = -7125.32584270
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.58147723 eV
energy without entropy = -955.59345502 energy(sigma->0) = -955.58546982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4008031E+00 (-0.4002491E+00)
number of electron 559.9999896 magnetization
augmentation part 51.8829518 magnetization
Broyden mixing:
rms(total) = 0.81267E+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 = 46226.83977635
-Hartree energ DENC = -76330.20790456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.04059948
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01196324
eigenvalues EBANDS = -7125.72663129
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.98228037 eV
energy without entropy = -955.99424361 energy(sigma->0) = -955.98626812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079998E+03 (-0.4704011E+02)
number of electron 559.9999915 magnetization
augmentation part 42.2453004 magnetization
Broyden mixing:
rms(total) = 0.37647E+01 rms(broyden)= 0.37624E+01
rms(prec ) = 0.37974E+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 = 46226.83977635
-Hartree energ DENC = -77633.89695504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.97777466
PAW double counting = 45930.43496164 -45533.80055970
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5774.26623322
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.98246851 eV
energy without entropy = -847.99406432 energy(sigma->0) = -847.98633378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4693099E+00 (-0.1440398E+01)
number of electron 559.9999915 magnetization
augmentation part 41.5654256 magnetization
Broyden mixing:
rms(total) = 0.14620E+01 rms(broyden)= 0.14618E+01
rms(prec ) = 0.14900E+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 = 46226.83977635
-Hartree energ DENC = -77841.88364366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.15650355
PAW double counting = 65627.42822338 -65230.47137893
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5577.31140618
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.51315864 eV
energy without entropy = -847.52475449 energy(sigma->0) = -847.51702393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3377886E+00 (-0.9604244E-01)
number of electron 559.9999914 magnetization
augmentation part 41.7781537 magnetization
Broyden mixing:
rms(total) = 0.59235E+00 rms(broyden)= 0.59234E+00
rms(prec ) = 0.60964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5577
1.0867 1.0867 2.4996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46226.83977635
-Hartree energ DENC = -77938.32027564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.13074649
PAW double counting = 75696.46743214 -75299.56975692
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5484.45205932
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17537005 eV
energy without entropy = -847.18696590 energy(sigma->0) = -847.17923534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4737902E-01 (-0.4077246E-01)
number of electron 559.9999914 magnetization
augmentation part 41.7037827 magnetization
Broyden mixing:
rms(total) = 0.85492E-01 rms(broyden)= 0.85446E-01
rms(prec ) = 0.96141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4999
2.5217 1.0374 1.0374 1.4029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46226.83977635
-Hartree energ DENC = -78061.64417602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.03313993
PAW double counting = 83533.54754227 -83137.22209426
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5366.41094614
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12799103 eV
energy without entropy = -847.13958688 energy(sigma->0) = -847.13185632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.6454438E-02 (-0.7205740E-02)
number of electron 559.9999914 magnetization
augmentation part 41.6604096 magnetization
Broyden mixing:
rms(total) = 0.59364E-01 rms(broyden)= 0.59335E-01
rms(prec ) = 0.67627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3840
2.5545 1.6611 1.0269 1.0269 0.6506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46226.83977635
-Hartree energ DENC = -78084.64076282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59036048
PAW double counting = 83104.87747520 -82708.51602661
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5344.01403491
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13444547 eV
energy without entropy = -847.14604132 energy(sigma->0) = -847.13831075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.9980194E-04 (-0.6664138E-03)
number of electron 559.9999914 magnetization
augmentation part 41.6739831 magnetization
Broyden mixing:
rms(total) = 0.33580E-01 rms(broyden)= 0.33577E-01
rms(prec ) = 0.42480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4743
2.5023 2.2540 1.0327 1.0327 1.0120 1.0120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46226.83977635
-Hartree energ DENC = -78095.18253647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69293093
PAW double counting = 82892.21496939 -82495.77186592
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5333.65638680
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13434567 eV
energy without entropy = -847.14594152 energy(sigma->0) = -847.13821095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.1479165E-02 (-0.7011073E-03)
number of electron 559.9999914 magnetization
augmentation part 41.6742758 magnetization
Broyden mixing:
rms(total) = 0.11820E-01 rms(broyden)= 0.11808E-01
rms(prec ) = 0.20929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5029
2.9538 2.5216 1.1477 1.1477 0.9020 0.9238 0.9238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46226.83977635
-Hartree energ DENC = -78111.98529873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83405736
PAW double counting = 82569.91090807 -82173.40159489
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5317.06243984
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13582483 eV
energy without entropy = -847.14742068 energy(sigma->0) = -847.13969012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3639414E-02 (-0.4445864E-03)
number of electron 559.9999914 magnetization
augmentation part 41.6795647 magnetization
Broyden mixing:
rms(total) = 0.13546E-01 rms(broyden)= 0.13540E-01
rms(prec ) = 0.17667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5045
3.1316 2.5415 1.1441 1.1441 1.1481 1.1481 0.8894 0.8894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46226.83977635
-Hartree energ DENC = -78124.44776542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90291675
PAW double counting = 82471.97379506 -82075.41547261
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5304.72148122
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13946425 eV
energy without entropy = -847.15106010 energy(sigma->0) = -847.14332953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4287851E-02 (-0.2924419E-03)
number of electron 559.9999914 magnetization
augmentation part 41.6790243 magnetization
Broyden mixing:
rms(total) = 0.93701E-02 rms(broyden)= 0.93616E-02
rms(prec ) = 0.12215E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5983
3.4958 2.4472 2.2002 1.1381 1.1381 0.9031 1.0296 1.0163 1.0163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46226.83977635
-Hartree energ DENC = -78131.73485159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92836463
PAW double counting = 82522.76549096 -82126.20678662
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5297.46451267
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14375210 eV
energy without entropy = -847.15534795 energy(sigma->0) = -847.14761738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4905999E-02 (-0.1205522E-03)
number of electron 559.9999914 magnetization
augmentation part 41.6768032 magnetization
Broyden mixing:
rms(total) = 0.35153E-02 rms(broyden)= 0.35091E-02
rms(prec ) = 0.53545E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7125
4.8286 2.7686 2.4881 1.0839 1.0839 1.0820 1.0820 0.9117 0.9117 0.8844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46226.83977635
-Hartree energ DENC = -78140.01138735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96230369
PAW double counting = 82619.53513151 -82222.98488728
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5289.21836186
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14865810 eV
energy without entropy = -847.16025395 energy(sigma->0) = -847.15252338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2284723E-02 (-0.4064925E-04)
number of electron 559.9999914 magnetization
augmentation part 41.6755749 magnetization
Broyden mixing:
rms(total) = 0.36574E-02 rms(broyden)= 0.36561E-02
rms(prec ) = 0.43330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7138
5.3256 2.8216 2.4716 1.0263 1.0263 1.0223 1.0223 1.1944 1.1176 0.9620
0.8618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46226.83977635
-Hartree energ DENC = -78144.10595630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96651508
PAW double counting = 82636.35188294 -82239.80562432
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.12630340
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15094282 eV
energy without entropy = -847.16253867 energy(sigma->0) = -847.15480810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1072110E-02 (-0.1942766E-04)
number of electron 559.9999914 magnetization
augmentation part 41.6757151 magnetization
Broyden mixing:
rms(total) = 0.24893E-02 rms(broyden)= 0.24877E-02
rms(prec ) = 0.29661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7258
5.6535 2.8210 2.4557 1.3142 1.3142 1.3139 1.0554 1.0554 0.8667 0.8667
0.9963 0.9963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46226.83977635
-Hartree energ DENC = -78145.19314170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96146345
PAW double counting = 82620.74041150 -82224.19470186
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.03458950
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15201493 eV
energy without entropy = -847.16361078 energy(sigma->0) = -847.15588021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.7500998E-03 (-0.2957733E-05)
number of electron 559.9999914 magnetization
augmentation part 41.6760081 magnetization
Broyden mixing:
rms(total) = 0.13192E-02 rms(broyden)= 0.13189E-02
rms(prec ) = 0.16924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8623
6.8292 3.2141 2.4950 2.4950 0.9682 0.9682 1.1811 1.1811 0.8695 1.0273
1.0273 0.9771 0.9771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46226.83977635
-Hartree energ DENC = -78145.89543173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95789200
PAW double counting = 82609.85984691 -82213.31459975
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.32901565
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15276503 eV
energy without entropy = -847.16436088 energy(sigma->0) = -847.15663031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.5377690E-03 (-0.3694168E-05)
number of electron 559.9999914 magnetization
augmentation part 41.6763051 magnetization
Broyden mixing:
rms(total) = 0.70827E-03 rms(broyden)= 0.70762E-03
rms(prec ) = 0.86600E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8637
7.0738 3.4277 2.6263 2.4825 1.2574 1.2574 0.9902 0.9902 1.0274 1.0274
0.8723 0.8723 1.0935 1.0935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46226.83977635
-Hartree energ DENC = -78146.59120537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95555682
PAW double counting = 82603.81091942 -82207.26641852
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.63069834
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15330280 eV
energy without entropy = -847.16489865 energy(sigma->0) = -847.15716808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.1101317E-03 (-0.3192519E-05)
number of electron 559.9999914 magnetization
augmentation part 41.6760272 magnetization
Broyden mixing:
rms(total) = 0.67139E-03 rms(broyden)= 0.67025E-03
rms(prec ) = 0.74597E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8243
7.3336 3.5613 2.8206 2.4786 1.2590 1.2590 0.9853 0.9853 1.1321 1.1321
0.9048 0.9048 0.9619 0.8228 0.8228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46226.83977635
-Hartree energ DENC = -78146.75874520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95849116
PAW double counting = 82604.96128407 -82208.41659830
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.46638785
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15341293 eV
energy without entropy = -847.16500878 energy(sigma->0) = -847.15727821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.3274891E-04 (-0.3672008E-06)
number of electron 559.9999914 magnetization
augmentation part 41.6761960 magnetization
Broyden mixing:
rms(total) = 0.59338E-03 rms(broyden)= 0.59334E-03
rms(prec ) = 0.63984E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8205
7.3443 3.7318 2.8231 2.4528 1.6399 1.2478 1.2478 1.0532 1.0532 0.8616
0.8972 0.8972 0.9626 0.9626 0.9763 0.9763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46226.83977635
-Hartree energ DENC = -78146.81137890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95804927
PAW double counting = 82604.26322835 -82207.71743708
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.41445051
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15344568 eV
energy without entropy = -847.16504153 energy(sigma->0) = -847.15731096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1849067E-04 (-0.1951211E-06)
number of electron 559.9999914 magnetization
augmentation part 41.6762220 magnetization
Broyden mixing:
rms(total) = 0.27997E-03 rms(broyden)= 0.27986E-03
rms(prec ) = 0.31493E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9091
7.8367 4.7085 2.9466 2.4916 2.2361 1.0015 1.0015 1.2437 1.2437 0.9725
0.9725 1.0059 1.0059 1.0507 1.0066 0.8657 0.8657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46226.83977635
-Hartree energ DENC = -78146.85228670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95862434
PAW double counting = 82606.45854389 -82209.91228110
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.37460779
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15346417 eV
energy without entropy = -847.16506002 energy(sigma->0) = -847.15732945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8602503E-05 (-0.1518442E-06)
number of electron 559.9999914 magnetization
augmentation part 41.6762220 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46226.83977635
-Hartree energ DENC = -78146.92212255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95931373
PAW double counting = 82607.06362085 -82210.51708500
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.30574299
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15347277 eV
energy without entropy = -847.16506862 energy(sigma->0) = -847.15733806
--------------------------------------------------------------------------------------------------------
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 -90.3329 2 -90.3104 3 -90.2610 4 -89.9518 5 -90.0709
6 -90.2238 7 -90.4222 8 -90.1775 9 -90.2458 10 -90.2158
11 -89.9230 12 -90.4629 13 -90.2104 14 -90.3803 15 -90.4736
16 -90.2924 17 -91.2192 18 -89.9674 19 -90.4200 20 -90.1955
21 -90.5002 22 -90.2543 23 -90.1762 24 -90.6836 25 -89.9452
26 -90.6106 27 -90.1887 28 -91.1990 29 -90.7991 30 -90.7102
31 -90.5025 32 -75.4362 33 -76.3647 34 -76.1580 35 -76.0102
36 -76.4506 37 -76.1394 38 -76.1473 39 -75.9786 40 -76.0620
41 -76.2514 42 -76.0699 43 -75.7144 44 -76.2111 45 -76.3318
46 -76.2139 47 -76.7863 48 -75.4652 49 -75.9718 50 -76.1058
51 -76.2303 52 -76.4157 53 -76.1907 54 -76.1656 55 -76.2292
56 -76.0488 57 -76.3625 58 -76.0492 59 -76.3761 60 -76.1220
61 -76.0724 62 -76.5148 63 -75.4672 64 -76.5360 65 -76.1404
66 -76.9701 67 -76.5055 68 -76.4480 69 -76.1213 70 -76.6343
71 -76.0724 72 -76.3870 73 -76.0574 74 -76.5769 75 -76.2878
76 -76.8203 77 -76.3033 78 -76.4145 79 -75.4934 80 -76.1252
81 -76.0917 82 -76.5468 83 -76.4864 84 -76.2619 85 -76.1668
86 -76.9861 87 -76.0472 88 -76.5463 89 -76.0392 90 -76.5169
91 -76.1873 92 -76.3145 93 -76.1970 94 -76.3248 95 -76.6271
96 -76.6064 97 -76.3173 98 -76.4052 99 -76.0522 100 -76.4727
101 -74.5457 102 -38.9239 103 -40.6586 104 -38.9591 105 -40.6081
106 -38.9402 107 -40.7102 108 -38.9686 109 -40.6875 110 -40.5003
111 -40.3255 112 -40.5732 113 -40.2857 114 -40.1434 115 -40.7251
116 -38.4637 117 -38.5557
E-fermi : -1.0854 XC(G=0): -6.1444 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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259 -3.1003 2.00000
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265 -3.0008 2.00000
266 -2.9780 2.00000
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270 -2.8501 2.00000
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272 -2.7554 2.00000
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275 -2.6606 2.00000
276 -2.5593 2.00000
277 -2.5018 2.00000
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279 -2.4238 2.00000
280 -1.2537 1.99989
281 2.5445 -0.00000
282 3.1353 -0.00000
283 3.6283 -0.00000
284 4.0488 -0.00000
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286 4.4683 0.00000
287 4.4999 0.00000
288 4.5621 0.00000
289 4.6255 0.00000
290 4.8279 0.00000
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296 5.2812 0.00000
297 5.3622 0.00000
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299 5.4576 0.00000
300 5.4898 0.00000
301 5.5983 0.00000
302 5.6368 0.00000
303 5.7162 0.00000
304 5.7291 0.00000
305 5.8528 0.00000
306 5.9083 0.00000
307 5.9990 0.00000
308 6.0151 0.00000
309 6.0802 0.00000
310 6.1362 0.00000
311 6.1901 0.00000
312 6.2163 0.00000
313 6.2379 0.00000
314 6.2692 0.00000
315 6.3273 0.00000
316 6.3456 0.00000
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319 6.4568 0.00000
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336 6.9281 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 -0.040 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.081 0.046 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.009 0.006 -0.014 -2.147 -0.010 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.665
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57900.13604 57795.61955-69469.10440 -89.43199 464.79672 -190.44724
Hartree 67822.28052 67489.92563-57165.16345 -4.28869 484.13065 -128.79148
E(xc) -2611.09702 -2609.64884 -2611.22692 0.58918 -0.12120 -0.38827
Local ************************118731.22248 99.27360 -967.97909 289.02769
n-local -799.79977 -794.76938 -780.65285 -10.88021 -4.14089 0.14130
augment 335.26507 332.07150 329.64465 0.89833 1.57618 1.88373
Kinetic 10531.41854 10479.55031 10441.51916 11.39978 23.65675 26.67591
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.0933270 -24.1659500 -40.1641483 7.5600133 1.9191188 -1.8983712
in kB -12.3113258 -17.4053233 -28.9278919 5.4450364 1.3822292 -1.3672860
external PRESSURE = -19.5481804 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 -.105E+02 -.740E+02 -.465E+00 -.779E+00 -.200E-01 -.352E-04 -.118E-03 -.236E-03
0.234E+01 0.786E+01 0.232E+03 -.250E+01 -.765E+01 -.232E+03 0.801E-01 -.258E+00 -.298E+00 -.381E-05 -.430E-04 0.199E-03
0.448E+02 0.565E+02 -.459E+03 -.447E+02 -.577E+02 0.459E+03 -.397E-01 0.119E+01 0.359E+00 0.376E-04 -.278E-03 0.404E-03
0.245E+01 -.906E+01 0.509E+03 -.278E+01 0.117E+02 -.510E+03 0.324E+00 -.271E+01 0.147E+01 0.712E-04 -.813E-04 0.165E-03
0.182E+02 0.620E-01 -.767E+02 -.154E+02 0.138E+01 0.773E+02 -.290E+01 -.882E+00 -.119E+01 -.103E-03 -.688E-04 -.476E-03
0.815E+01 0.292E+00 0.376E+03 -.797E+01 -.105E+00 -.376E+03 -.185E+00 -.169E+00 0.294E+00 -.538E-04 -.482E-04 0.410E-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 0.132E-04 0.531E-04 -.198E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.251E-04 0.989E-05 -.177E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.220E+03 -.327E+01 -.211E+01 0.739E+01 -.236E-05 -.678E-04 -.103E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.606E-05 0.192E-04 0.885E-05
-.419E+02 -.147E+02 0.212E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.610E-06 0.607E-04 -.103E-03
-.358E+02 0.353E+02 -.266E+02 0.418E+02 -.379E+02 0.223E+02 -.596E+01 0.256E+01 0.430E+01 -.106E-04 -.479E-04 0.787E-05
0.444E+02 0.549E+02 -.981E+02 -.502E+02 -.595E+02 0.948E+02 0.579E+01 0.465E+01 0.323E+01 -.238E-04 -.114E-03 0.552E-04
0.445E+02 -.782E+02 -.146E+03 -.492E+02 0.850E+02 0.145E+03 0.472E+01 -.684E+01 0.483E+00 -.103E-03 -.629E-05 0.139E-03
-.245E+02 0.750E+02 -.164E+03 0.269E+02 -.828E+02 0.165E+03 -.242E+01 0.776E+01 -.577E+00 0.516E-04 -.491E-04 0.274E-03
0.323E+02 0.157E+01 -.204E+03 -.361E+02 -.449E+01 0.211E+03 0.392E+01 0.294E+01 -.666E+01 -.292E-05 0.359E-04 0.381E-03
-.890E+02 0.790E+01 -.166E+03 0.971E+02 -.862E+01 0.168E+03 -.807E+01 0.745E+00 -.212E+01 -.454E-04 0.697E-04 0.149E-03
-.565E+02 0.189E+02 -.130E+03 0.637E+02 -.222E+02 0.131E+03 -.730E+01 0.345E+01 -.982E+00 -.166E-03 0.756E-04 0.123E-03
0.314E+02 -.215E+02 -.590E+02 -.326E+02 0.214E+02 0.511E+02 0.117E+01 0.205E+00 0.805E+01 -.806E-04 0.712E-04 0.290E-03
-----------------------------------------------------------------------------------------------
-.140E+03 -.227E+02 0.994E+02 0.796E-12 -.334E-12 0.406E-11 0.140E+03 0.228E+02 -.994E+02 -.514E-03 0.708E-03 0.252E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.036284 0.104505 0.034092
3.64319 1.18663 7.19093 -0.077221 -0.052045 -0.090728
2.92723 0.85518 14.24196 -0.005940 0.020255 -0.017226
0.98016 3.85214 3.50165 -0.002367 -0.023826 -0.038027
0.91191 3.70066 10.83196 -0.049681 0.559219 -0.601023
3.42637 3.59238 5.35134 -0.006064 0.017382 -0.091105
3.36225 3.35680 12.55600 -0.004474 -0.037458 -0.046416
1.25716 6.12920 8.94385 -0.109620 -0.203050 0.244637
3.70061 6.06168 7.17946 -0.046998 -0.001831 0.038702
3.26820 5.73852 14.49330 0.001209 -0.014267 0.057176
1.10768 8.70983 3.42919 -0.002143 -0.007011 -0.049074
0.86185 8.51466 10.85531 0.440150 -0.364163 -0.036258
3.50580 8.47334 5.34819 -0.026496 -0.030215 -0.094354
3.38213 8.15530 12.63605 0.022876 0.039189 -0.029203
6.08976 1.66641 9.05526 0.030749 -0.045576 -0.240301
8.47391 0.94253 7.21552 0.068910 -0.039618 -0.126993
7.94241 1.18948 14.44910 0.024022 -0.021696 -0.017470
5.81565 3.57445 3.47499 0.049506 -0.007312 -0.022199
5.84833 4.11701 10.79491 -0.266378 0.867679 -0.193440
8.25403 3.36542 5.37144 0.012361 0.066556 -0.097882
8.18219 3.45107 12.55663 0.011252 0.005881 0.011058
6.16166 6.59339 9.01815 -0.054889 -0.089768 0.094244
8.53625 5.87040 7.14229 0.070347 0.022954 0.016680
8.00327 6.36732 15.19778 -0.019662 0.033947 0.022542
5.88685 8.45173 3.45303 0.040763 0.001758 -0.010009
5.75108 8.99104 10.84739 0.394845 -0.660454 0.596025
8.35242 8.26439 5.29994 0.009455 0.009749 -0.121303
8.21524 8.34783 12.75198 0.009840 0.010959 -0.000266
9.42293 3.76226 15.25188 -0.009758 0.000885 -0.000436
5.29542 2.07308 15.15213 -0.020476 0.007381 0.006410
5.58315 4.97846 16.19650 -0.171920 0.036910 -0.137080
0.69799 0.14651 2.41642 -0.012776 -0.016919 0.024290
0.79461 0.27824 10.26788 -0.081174 -0.048513 0.052083
2.93808 2.34424 6.28344 0.006438 0.003244 0.041680
2.88589 1.81113 12.91142 -0.021799 -0.028345 0.039666
1.50512 2.61629 2.51596 0.002326 0.039105 0.014671
1.52236 2.69321 9.71735 -0.027841 -0.181460 -0.066483
4.07524 4.76882 6.27120 0.022184 -0.069664 -0.005024
3.51099 4.24101 13.92459 0.055873 -0.011063 0.034536
4.53334 3.00847 4.30796 0.031219 -0.021666 0.015256
4.37021 3.65170 11.25589 -0.451364 -0.657604 1.102727
2.17067 4.24195 4.54961 -0.036407 0.019750 0.023666
1.94128 3.97403 12.02056 -0.015560 0.020769 -0.021942
2.60550 0.68284 8.34240 0.016979 -0.005761 -0.004096
1.45637 0.68028 14.91954 0.019124 -0.005198 0.016989
0.13701 1.40821 7.86991 -0.029427 0.021950 -0.007878
8.72857 2.25021 15.43744 0.026713 -0.002013 -0.010127
0.49536 5.06854 2.56549 -0.006258 -0.018486 0.027430
0.69133 5.13438 10.09884 -0.302380 0.174464 -0.498367
3.00486 7.23003 6.27931 -0.011911 0.050138 -0.005231
3.76279 6.71330 13.27339 -0.017866 -0.020922 -0.055859
1.61609 7.42942 2.49391 0.004007 0.005792 0.026606
1.40408 7.58213 9.65039 -0.057684 0.132204 -0.037656
4.11017 9.66701 6.28089 0.020409 -0.020307 0.030766
3.65832 9.21016 13.83989 0.007202 0.008534 0.012404
4.64460 7.88531 4.34328 0.011795 0.004284 0.037094
4.28641 8.47814 11.32577 0.163179 -0.060471 -0.007821
2.27596 9.10900 4.49739 -0.011130 0.025126 0.039359
1.83019 8.34708 12.16463 -0.021004 0.058353 -0.008486
2.70045 5.62431 8.39224 0.071459 0.017096 -0.071548
0.28041 6.25708 7.65577 -0.020792 0.060138 -0.086476
8.98649 5.21436 15.92903 -0.024135 -0.037453 -0.013605
5.43753 9.62382 2.44379 0.011153 -0.012184 0.017138
5.60880 0.78033 10.33861 0.071152 -0.059860 0.261953
7.96584 1.89758 6.00423 -0.025183 0.020398 0.047392
7.66099 1.97240 13.03571 -0.012986 -0.012393 0.008498
6.33914 2.30596 2.53196 -0.011572 0.025313 0.010170
6.42018 3.16217 9.60558 0.086553 -0.053103 0.208904
8.56655 4.33340 6.63840 -0.012942 -0.089181 -0.029816
9.03137 4.17268 13.71967 0.000779 -0.005950 0.002987
9.50238 3.20729 4.35038 0.047962 -0.033594 0.007473
9.22310 3.17975 11.40751 1.111800 -0.323617 -1.770867
6.98005 3.94776 4.55312 -0.041148 0.011499 0.018628
6.88446 4.24546 12.04921 0.005898 0.000705 0.009270
7.39455 0.94838 8.42524 -0.094793 0.025724 0.090227
6.50964 0.93268 15.21919 -0.026590 0.014001 -0.000729
4.95317 1.81032 7.91203 0.080990 0.016198 0.099291
3.82354 1.47538 15.48147 0.014711 0.010912 -0.019437
5.40081 4.76328 2.47208 -0.006907 -0.003788 -0.004783
5.72889 5.64051 10.25825 -0.197767 0.059961 -0.331543
8.05086 6.77733 5.88571 -0.034488 0.040278 0.009287
8.25684 7.00501 13.69223 0.005700 -0.033374 0.039716
6.37924 7.16884 2.51406 0.011162 0.018860 0.017928
6.31915 8.09314 9.62248 -0.009987 0.134228 -0.036759
8.66875 9.20291 6.59193 0.011556 -0.017774 0.028136
8.66075 9.54418 13.89944 -0.023911 0.015135 -0.005984
9.59971 8.13111 4.27945 0.059484 -0.027510 0.025213
9.12757 8.07245 11.38136 -0.583392 0.536001 1.447890
7.08244 8.86113 4.48485 -0.049703 0.038340 0.005342
6.76137 8.82682 12.16190 0.015057 0.002560 0.016457
7.56425 6.05952 8.42406 -0.028019 -0.005389 0.003726
6.58107 5.57696 15.05051 0.007762 0.028292 -0.008658
5.06937 6.63853 7.82524 0.015619 0.023100 -0.038677
4.14449 5.70631 15.89992 0.104750 -0.021384 0.001288
5.59344 3.34035 16.11339 0.019953 0.041035 -0.000491
5.23916 2.50610 13.55733 0.010178 -0.037111 -0.028201
8.04214 7.53066 16.34989 -0.023867 -0.043487 -0.047155
1.20275 3.55731 15.76694 0.014842 -0.019698 0.012707
1.78492 6.29904 14.86905 -0.077810 -0.046029 -0.005438
6.03972 5.37813 17.71557 -0.008423 -0.008610 0.027432
3.74463 6.61313 18.69967 -0.032892 0.036624 0.029922
1.00570 1.09031 2.51267 0.003330 -0.016247 -0.014136
1.94674 2.90037 1.69924 0.007548 -0.015474 -0.006296
0.93543 5.96285 2.56643 0.010575 0.011777 -0.012541
2.04724 7.67811 1.65985 0.000396 -0.016787 0.000553
5.77267 0.81621 2.53088 0.002778 -0.015607 -0.028465
6.71537 2.57148 1.67677 0.000142 -0.012322 0.002547
5.77530 5.68547 2.53725 0.013238 0.018692 -0.011772
6.76885 7.42156 1.66092 0.003671 -0.019386 0.003550
6.00501 2.17411 13.03567 -0.016305 -0.001961 -0.021831
0.76997 0.11954 14.50553 0.012672 0.004307 0.001673
7.48248 8.31952 16.26157 -0.016958 -0.035763 -0.034590
1.47172 2.61728 15.82233 0.009503 0.008837 0.006078
1.34376 5.93502 15.65795 0.055212 0.022747 0.030784
6.97950 5.27845 17.93326 0.090482 0.028303 0.079393
4.62421 6.19476 18.79668 -0.131845 0.094012 0.041711
3.62660 6.57800 17.72977 -0.106996 0.057717 0.145504
-----------------------------------------------------------------------------------
total drift: 0.071879 0.073714 -0.003676
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1534727719 eV
energy without entropy= -847.1650686216 energy(sigma->0) = -847.15733806
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.152
6 0.619 0.975 0.509 2.103
7 0.605 0.926 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 0.494 2.089
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.112
13 0.619 0.975 0.508 2.102
14 0.622 0.983 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 0.943 0.467 2.029
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.080
27 0.617 0.981 0.518 2.116
28 0.602 0.904 0.443 1.950
29 0.624 0.959 0.476 2.060
30 0.628 0.976 0.492 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 1.234 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 4.238
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 2.991 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 4.196
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.994 0.007 4.243
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.219
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.977 0.005 4.211
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
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 4.212
91 1.231 3.008 0.005 4.244
92 1.241 2.982 0.007 4.229
93 1.231 3.007 0.005 4.242
94 1.238 2.971 0.006 4.216
95 1.233 2.991 0.005 4.229
96 1.243 2.986 0.010 4.240
97 1.243 2.956 0.011 4.209
98 1.245 2.959 0.011 4.215
99 1.243 2.962 0.011 4.216
100 1.241 2.968 0.010 4.219
101 1.250 2.933 0.015 4.198
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 0.154 0.006 0.000 0.160
117 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 108.14 239.34 16.13 363.61
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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): 1005.683
User time (sec): 820.289
System time (sec): 185.394
Elapsed time (sec): 1006.903
Maximum memory used (kb): 941724.
Average memory used (kb): N/A
Minor page faults: 295450
Major page faults: 0
Voluntary context switches: 21790