iterations/neb0_image02_iter33_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 06:33:20
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 0.302 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
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- 43 1.64 39 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 0.620- 39 1.62 99 1.63 51 1.65 94 1.67
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 0.838 0.539- 55 1.63 57 1.63 51 1.63 59 1.64
15 0.625 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.870 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.121 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 0.839 0.353 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 0.819 0.656 0.650- 92 1.62 97 1.63 82 1.66 62 1.68
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.856 0.544- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.68
30 0.543 0.215 0.648- 95 1.61 78 1.62 96 1.65 76 1.66
31 0.571 0.511 0.695- 92 1.63 95 1.63 94 1.65 100 1.65
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 0.299 0.186 0.552- 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 0.595- 10 1.62 7 1.64
40 0.465 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.480- 19 1.62 7 1.67
42 0.223 0.435 0.194- 6 1.63 4 1.63
43 0.199 0.407 0.513- 5 1.60 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.151 0.070 0.638- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.659- 17 1.65 29 1.68
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 0.382 0.688 0.566- 14 1.63 10 1.65
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 0.377 0.945 0.591- 3 1.62 14 1.63
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 26 1.62 14 1.63
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.862 0.519- 14 1.64 12 1.64
60 0.277 0.577 0.358- 8 1.63 9 1.63
61 0.029 0.642 0.327- 23 1.62 8 1.62
62 0.920 0.536 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 0.201 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 0.924 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 0.706 0.435 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.667 0.098 0.650- 17 1.65 30 1.66
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.662- 30 1.62 3 1.64
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 0.842 0.718 0.585- 28 1.64 24 1.66
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.944 0.281- 16 1.62 27 1.63
86 0.887 0.978 0.594- 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 1.68
89 0.727 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.906 0.519- 28 1.64 26 1.66
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.671 0.579 0.647- 24 1.62 31 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.424 0.586 0.681- 31 1.65 10 1.67
95 0.568 0.344 0.690- 30 1.61 31 1.63
96 0.540 0.264 0.581- 110 0.98 30 1.65
97 0.828 0.777 0.698- 112 0.97 24 1.63
98 0.122 0.366 0.674- 113 0.98 29 1.62
99 0.179 0.643 0.632- 114 0.97 10 1.63
100 0.626 0.537 0.761- 115 0.98 31 1.65
101 0.380 0.682 0.795- 116 0.97 117 0.99
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 0.225 0.558- 96 0.98
111 0.081 0.012 0.619- 45 0.98
112 0.768 0.856 0.695- 97 0.97
113 0.150 0.270 0.676- 98 0.98
114 0.126 0.611 0.664- 99 0.97
115 0.725 0.534 0.767- 100 0.98
116 0.466 0.632 0.798- 101 0.97
117 0.365 0.685 0.754- 101 0.99
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
0.302227540 0.087548370 0.608540180
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345315840 0.345183700 0.536197520
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.334847980 0.588551780 0.619564910
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.346585940 0.837735060 0.539385620
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814024030 0.121313550 0.616757390
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839005240 0.352746460 0.535880980
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.818933890 0.655958520 0.649994630
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842118220 0.855615950 0.544462640
0.965446040 0.386400830 0.651063740
0.542898500 0.214787970 0.648155890
0.570950990 0.510693510 0.695004390
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299481290 0.186026180 0.551856470
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.359980920 0.435192530 0.595116040
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.198962020 0.406961010 0.513306760
0.267386660 0.070075480 0.356091680
0.151257660 0.069583320 0.637501950
0.014060210 0.144516440 0.335923740
0.896531190 0.229880000 0.658536630
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.382400320 0.688007330 0.566266860
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376820770 0.944678800 0.591157150
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187594630 0.862009290 0.519461840
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.919919460 0.535764390 0.679683240
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785504820 0.200687070 0.556087610
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924062680 0.427748040 0.585812450
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706366020 0.435317780 0.514336630
0.758857240 0.097326340 0.359627710
0.667493140 0.098169370 0.650422930
0.508313220 0.185781620 0.337721450
0.393217890 0.150126250 0.661619970
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.841532560 0.718240050 0.584924910
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.887320650 0.978171850 0.593543400
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693562620 0.905893580 0.519096120
0.776272950 0.621851440 0.359577360
0.671333710 0.578792530 0.647023470
0.520238550 0.681272050 0.334016810
0.423528120 0.585766180 0.680517010
0.568072750 0.343571060 0.689924150
0.540028810 0.263546820 0.580716970
0.827557670 0.776733330 0.698121560
0.121591330 0.366407640 0.673763060
0.179417710 0.643354310 0.631564210
0.626040120 0.536985120 0.760699290
0.379882330 0.681676570 0.795466480
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
0.615517660 0.225020110 0.558021360
0.081185070 0.012437580 0.619440690
0.767535590 0.855753200 0.694581100
0.150117270 0.270127100 0.675859000
0.126448500 0.610734600 0.664047510
0.725176760 0.533549390 0.766913300
0.466022760 0.631506600 0.798014090
0.365309160 0.684522740 0.753506150
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
0.30222754 0.08754837 0.60854018
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34531584 0.34518370 0.53619752
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33484798 0.58855178 0.61956491
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34658594 0.83773506 0.53938562
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81402403 0.12131355 0.61675739
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83900524 0.35274646 0.53588098
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81893389 0.65595852 0.64999463
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84211822 0.85561595 0.54446264
0.96544604 0.38640083 0.65106374
0.54289850 0.21478797 0.64815589
0.57095099 0.51069351 0.69500439
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29948129 0.18602618 0.55185647
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.35998092 0.43519253 0.59511604
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19896202 0.40696101 0.51330676
0.26738666 0.07007548 0.35609168
0.15125766 0.06958332 0.63750195
0.01406021 0.14451644 0.33592374
0.89653119 0.22988000 0.65853663
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38240032 0.68800733 0.56626686
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37682077 0.94467880 0.59115715
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18759463 0.86200929 0.51946184
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.91991946 0.53576439 0.67968324
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78550482 0.20068707 0.55608761
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92406268 0.42774804 0.58581245
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70636602 0.43531778 0.51433663
0.75885724 0.09732634 0.35962771
0.66749314 0.09816937 0.65042293
0.50831322 0.18578162 0.33772145
0.39321789 0.15012625 0.66161997
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84153256 0.71824005 0.58492491
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88732065 0.97817185 0.59354340
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69356262 0.90589358 0.51909612
0.77627295 0.62185144 0.35957736
0.67133371 0.57879253 0.64702347
0.52023855 0.68127205 0.33401681
0.42352812 0.58576618 0.68051701
0.56807275 0.34357106 0.68992415
0.54002881 0.26354682 0.58071697
0.82755767 0.77673333 0.69812156
0.12159133 0.36640764 0.67376306
0.17941771 0.64335431 0.63156421
0.62604012 0.53698512 0.76069929
0.37988233 0.68167657 0.79546648
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
0.61551766 0.22502011 0.55802136
0.08118507 0.01243758 0.61944069
0.76753559 0.85575320 0.69458110
0.15011727 0.27012710 0.67585900
0.12644850 0.61073460 0.66404751
0.72517676 0.53354939 0.76691330
0.46602276 0.63150660 0.79801409
0.36530916 0.68452274 0.75350615
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.94500186 0.85309933 14.25668460
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36486805 3.36358043 12.56186392
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.26286587 5.73503688 14.51496845
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.37724431 8.16315850 12.63655370
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93211064 1.18211805 14.44919477
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17553554 3.43727439 12.55444812
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.97995388 6.39186973 15.22786619
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20586941 8.33739561 12.75549650
9.40761516 3.76521334 15.25291296
5.29017671 2.09296271 15.18478878
5.56352915 4.97636098 16.28234045
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91824152 1.81269863 12.92871679
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.50776928 4.24065527 13.94218815
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93874959 3.96555831 12.02558652
2.60550118 0.68283790 8.34240193
1.47390304 0.67804214 14.93519168
0.13700719 1.40821444 7.86991389
8.73608681 2.24002428 15.42798544
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.72623109 6.70416359 13.26631879
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67186217 9.20525252 13.84944054
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82798211 8.39969436 12.16978576
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.96398959 5.22065966 15.92340145
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65421033 1.95555903 13.02784258
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00436245 4.16811378 13.72422662
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88305654 4.24187575 12.04971398
7.39454778 0.94837900 8.42524291
6.50426675 0.95659376 15.23790027
4.95316668 1.81031556 7.91203006
3.83164095 1.46287822 15.50022094
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.20016256 6.99876088 13.70343362
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64633636 9.53161952 13.90534484
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75829611 8.82731693 12.16121779
7.56425203 6.05951942 8.42406333
6.54169050 5.63993963 15.15825881
5.06937091 6.63853286 7.82523894
4.12699353 5.70789310 15.94293474
5.53548266 3.34786635 16.16332221
5.26221353 2.56808455 13.60485134
8.06398675 7.56873812 16.35536851
1.18482483 3.57039329 15.78470537
1.74830358 6.26905027 14.79608421
6.10033526 5.23255484 17.82141954
3.70169499 6.64247463 18.63593414
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
5.99780104 2.19266796 13.07314586
0.79109330 0.12119576 14.51205826
7.47911240 8.33873302 16.27242374
1.46279072 2.63220490 15.83380838
1.23215465 5.95119338 15.55709257
7.06635441 5.19907599 17.96699938
4.54107490 6.15360239 18.69561874
3.55968935 6.67020863 17.65290096
--------------------------------------------------------------------------------------------------------
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 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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) : 0.4232457E+04 (-0.2386448E+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 = 45877.98287038
-Hartree energ DENC = -75983.51149349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88257944
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00359760
eigenvalues EBANDS = -1934.95304205
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.45723308 eV
energy without entropy = 4232.46083068 energy(sigma->0) = 4232.45843228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4664735E+04 (-0.4564140E+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 = 45877.98287038
-Hartree energ DENC = -75983.51149349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88257944
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01789133
eigenvalues EBANDS = -6599.70949447
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.27773041 eV
energy without entropy = -432.29562174 energy(sigma->0) = -432.28369418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5111105E+03 (-0.5089319E+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 = 45877.98287038
-Hartree energ DENC = -75983.51149349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88257944
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01174818
eigenvalues EBANDS = -7110.81385435
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.38823344 eV
energy without entropy = -943.39998162 energy(sigma->0) = -943.39214950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1212631E+02 (-0.1208142E+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 = 45877.98287038
-Hartree energ DENC = -75983.51149349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88257944
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01171898
eigenvalues EBANDS = -7122.94013122
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.51453950 eV
energy without entropy = -955.52625848 energy(sigma->0) = -955.51844583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3978583E+00 (-0.3973272E+00)
number of electron 559.9999547 magnetization
augmentation part 51.8884037 magnetization
Broyden mixing:
rms(total) = 0.81254E+01 rms(broyden)= 0.81198E+01
rms(prec ) = 0.84370E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.98287038
-Hartree energ DENC = -75983.51149349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88257944
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01171385
eigenvalues EBANDS = -7123.33798437
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.91239779 eV
energy without entropy = -955.92411163 energy(sigma->0) = -955.91630240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080766E+03 (-0.4709461E+02)
number of electron 559.9999622 magnetization
augmentation part 42.2455373 magnetization
Broyden mixing:
rms(total) = 0.37638E+01 rms(broyden)= 0.37615E+01
rms(prec ) = 0.37965E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1346
1.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.98287038
-Hartree energ DENC = -77287.40327839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.84533694
PAW double counting = 45916.33226070 -45519.70132867
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5771.62041712
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.83578935 eV
energy without entropy = -847.84738517 energy(sigma->0) = -847.83965462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4647323E+00 (-0.1438884E+01)
number of electron 559.9999625 magnetization
augmentation part 41.5670998 magnetization
Broyden mixing:
rms(total) = 0.14615E+01 rms(broyden)= 0.14613E+01
rms(prec ) = 0.14895E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.2789 1.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.98287038
-Hartree energ DENC = -77494.59337503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.98958736
PAW double counting = 65582.39635220 -65185.43688252
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5575.43837625
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.37105703 eV
energy without entropy = -847.38265287 energy(sigma->0) = -847.37492231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3332454E+00 (-0.9588720E-01)
number of electron 559.9999624 magnetization
augmentation part 41.7791060 magnetization
Broyden mixing:
rms(total) = 0.59313E+00 rms(broyden)= 0.59311E+00
rms(prec ) = 0.61034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5576
1.0864 1.0864 2.5002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.98287038
-Hartree energ DENC = -77590.79404059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.96127490
PAW double counting = 75628.69501047 -75231.79510672
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5482.81658694
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03781167 eV
energy without entropy = -847.04940752 energy(sigma->0) = -847.04167696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4422652E-01 (-0.4097278E-01)
number of electron 559.9999624 magnetization
augmentation part 41.7051443 magnetization
Broyden mixing:
rms(total) = 0.85696E-01 rms(broyden)= 0.85651E-01
rms(prec ) = 0.96080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4998
2.5214 1.0372 1.0372 1.4035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.98287038
-Hartree energ DENC = -77713.79107427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85737693
PAW double counting = 83466.67099599 -83070.34503040
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5365.09749062
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99358516 eV
energy without entropy = -847.00518100 energy(sigma->0) = -846.99745044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.7268066E-02 (-0.7266421E-02)
number of electron 559.9999624 magnetization
augmentation part 41.6617123 magnetization
Broyden mixing:
rms(total) = 0.59635E-01 rms(broyden)= 0.59606E-01
rms(prec ) = 0.67649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3813
2.5537 1.6534 1.0260 1.0260 0.6476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.98287038
-Hartree energ DENC = -77736.62013408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41408833
PAW double counting = 83035.37880604 -82639.01732407
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5342.86792666
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00085322 eV
energy without entropy = -847.01244907 energy(sigma->0) = -847.00471851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1856408E-03 (-0.6586106E-03)
number of electron 559.9999624 magnetization
augmentation part 41.6751392 magnetization
Broyden mixing:
rms(total) = 0.34015E-01 rms(broyden)= 0.34012E-01
rms(prec ) = 0.42625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
2.5048 2.2362 1.0316 1.0316 1.0145 1.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.98287038
-Hartree energ DENC = -77746.91050567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51544898
PAW double counting = 82826.51432676 -82430.07227249
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5332.75967366
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00103887 eV
energy without entropy = -847.01263471 energy(sigma->0) = -847.00490415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1637975E-02 (-0.6970047E-03)
number of electron 559.9999624 magnetization
augmentation part 41.6756085 magnetization
Broyden mixing:
rms(total) = 0.11756E-01 rms(broyden)= 0.11744E-01
rms(prec ) = 0.20709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5018
2.9492 2.5212 1.1460 1.1460 0.9041 0.9229 0.9229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.98287038
-Hartree energ DENC = -77763.47095633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65618743
PAW double counting = 82504.10730512 -82107.59913282
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5316.40771746
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00267684 eV
energy without entropy = -847.01427269 energy(sigma->0) = -847.00654212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.3490476E-02 (-0.4412130E-03)
number of electron 559.9999624 magnetization
augmentation part 41.6806895 magnetization
Broyden mixing:
rms(total) = 0.13426E-01 rms(broyden)= 0.13420E-01
rms(prec ) = 0.17476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5029
3.1267 2.5425 1.1391 1.1391 1.1469 1.1469 0.8911 0.8911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.98287038
-Hartree energ DENC = -77775.82419119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72668698
PAW double counting = 82402.02074845 -82005.46319101
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5304.17785776
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00616732 eV
energy without entropy = -847.01776316 energy(sigma->0) = -847.01003260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4028166E-02 (-0.2876429E-03)
number of electron 559.9999624 magnetization
augmentation part 41.6804816 magnetization
Broyden mixing:
rms(total) = 0.94455E-02 rms(broyden)= 0.94372E-02
rms(prec ) = 0.12251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5838
3.4385 2.4729 2.0912 1.1395 1.1395 0.8983 1.0373 1.0186 1.0186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.98287038
-Hartree energ DENC = -77782.86189287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75073233
PAW double counting = 82449.35854885 -82052.79962740
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5297.16959361
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01019548 eV
energy without entropy = -847.02179133 energy(sigma->0) = -847.01406076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4682018E-02 (-0.1158233E-03)
number of electron 559.9999624 magnetization
augmentation part 41.6780205 magnetization
Broyden mixing:
rms(total) = 0.35041E-02 rms(broyden)= 0.34978E-02
rms(prec ) = 0.54271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7050
4.7649 2.7597 2.4921 1.0876 1.0876 1.0754 1.0754 0.9162 0.9162 0.8749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.98287038
-Hartree energ DENC = -77790.87581346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78659480
PAW double counting = 82543.78112752 -82147.23110500
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5289.18731858
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01487750 eV
energy without entropy = -847.02647335 energy(sigma->0) = -847.01874278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2365081E-02 (-0.4214526E-04)
number of electron 559.9999624 magnetization
augmentation part 41.6769782 magnetization
Broyden mixing:
rms(total) = 0.37705E-02 rms(broyden)= 0.37692E-02
rms(prec ) = 0.44344E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7170
5.3150 2.8344 2.4702 1.0381 1.0381 1.2340 1.0230 1.0230 1.1123 0.9378
0.8616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.98287038
-Hartree energ DENC = -77795.22342434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79107180
PAW double counting = 82565.43247578 -82168.88613647
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.84286657
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01724258 eV
energy without entropy = -847.02883843 energy(sigma->0) = -847.02110786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1050801E-02 (-0.2265588E-04)
number of electron 559.9999624 magnetization
augmentation part 41.6771307 magnetization
Broyden mixing:
rms(total) = 0.25878E-02 rms(broyden)= 0.25859E-02
rms(prec ) = 0.30511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7081
5.6057 2.8276 2.4592 1.2360 1.2360 1.0032 1.0032 1.3182 1.0528 1.0528
0.8512 0.8512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.98287038
-Hartree energ DENC = -77796.34817359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78549392
PAW double counting = 82549.35067766 -82152.80510938
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.71281922
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01829338 eV
energy without entropy = -847.02988923 energy(sigma->0) = -847.02215867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2418
total energy-change (2. order) :-0.6714339E-03 (-0.3066040E-05)
number of electron 559.9999624 magnetization
augmentation part 41.6773942 magnetization
Broyden mixing:
rms(total) = 0.13753E-02 rms(broyden)= 0.13750E-02
rms(prec ) = 0.17572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8550
6.7680 3.1809 2.5002 2.5002 0.9687 0.9687 1.1763 1.1763 0.8689 1.0373
1.0373 0.9659 0.9659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.98287038
-Hartree energ DENC = -77797.00824706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78276799
PAW double counting = 82539.04639282 -82142.50145092
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.05006487
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01896482 eV
energy without entropy = -847.03056066 energy(sigma->0) = -847.02283010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.5809053E-03 (-0.4163689E-05)
number of electron 559.9999624 magnetization
augmentation part 41.6777146 magnetization
Broyden mixing:
rms(total) = 0.71339E-03 rms(broyden)= 0.71261E-03
rms(prec ) = 0.86719E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8493
7.0527 3.3975 2.5894 2.4940 0.9858 0.9858 1.2103 1.2103 1.0254 1.0254
0.8671 0.8671 1.0899 1.0899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.98287038
-Hartree energ DENC = -77797.74910228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78010750
PAW double counting = 82531.54447015 -82135.00039139
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.30626692
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01954572 eV
energy without entropy = -847.03114157 energy(sigma->0) = -847.02341101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.1005733E-03 (-0.3007000E-05)
number of electron 559.9999624 magnetization
augmentation part 41.6774688 magnetization
Broyden mixing:
rms(total) = 0.63769E-03 rms(broyden)= 0.63659E-03
rms(prec ) = 0.71852E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8123
7.3016 3.5372 2.8042 2.4801 1.2439 1.2439 0.9816 0.9816 1.1858 1.0741
0.9342 0.9342 0.9517 0.8498 0.6804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.98287038
-Hartree energ DENC = -77797.90691690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78264614
PAW double counting = 82533.16722253 -82136.62300698
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.15122831
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01964630 eV
energy without entropy = -847.03124214 energy(sigma->0) = -847.02351158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3962123E-04 (-0.3280535E-06)
number of electron 559.9999624 magnetization
augmentation part 41.6775951 magnetization
Broyden mixing:
rms(total) = 0.55891E-03 rms(broyden)= 0.55887E-03
rms(prec ) = 0.60839E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8231
7.4138 3.7699 2.8154 2.4481 1.7000 1.2019 1.2019 0.9634 0.9634 1.0516
1.0516 0.8616 0.8799 0.8799 0.9832 0.9832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.98287038
-Hartree energ DENC = -77797.96359526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78264704
PAW double counting = 82532.54507382 -82135.99976138
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.09568736
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01968592 eV
energy without entropy = -847.03128176 energy(sigma->0) = -847.02355120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2148010E-04 (-0.2060898E-06)
number of electron 559.9999624 magnetization
augmentation part 41.6776426 magnetization
Broyden mixing:
rms(total) = 0.26231E-03 rms(broyden)= 0.26221E-03
rms(prec ) = 0.29790E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8959
7.7805 4.6358 2.9296 2.4988 2.2143 0.9840 0.9840 1.1957 1.1957 0.9918
0.9918 1.0257 1.0257 1.0380 1.0380 0.8505 0.8505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.98287038
-Hartree energ DENC = -77798.01203254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78311146
PAW double counting = 82534.86027479 -82138.31436397
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.04833435
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01970740 eV
energy without entropy = -847.03130324 energy(sigma->0) = -847.02357268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9056326E-05 (-0.1643032E-06)
number of electron 559.9999624 magnetization
augmentation part 41.6776426 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.98287038
-Hartree energ DENC = -77798.07430742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78396097
PAW double counting = 82535.42874379 -82138.88258717
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5281.98716384
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01971645 eV
energy without entropy = -847.03131230 energy(sigma->0) = -847.02358174
--------------------------------------------------------------------------------------------------------
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 -90.3185 2 -90.3052 3 -90.2466 4 -89.9480 5 -90.0868
6 -90.2208 7 -90.4392 8 -90.1941 9 -90.2475 10 -90.2808
11 -89.9193 12 -90.4551 13 -90.2078 14 -90.3846 15 -90.4669
16 -90.2865 17 -91.2242 18 -89.9625 19 -90.4154 20 -90.1923
21 -90.4937 22 -90.2538 23 -90.1781 24 -90.6958 25 -89.9405
26 -90.5955 27 -90.1857 28 -91.2169 29 -90.8357 30 -90.6622
31 -90.6048 32 -75.4320 33 -76.3269 34 -76.1542 35 -76.0209
36 -76.4465 37 -76.1366 38 -76.1464 39 -75.9306 40 -76.0580
41 -76.2669 42 -76.0668 43 -75.7393 44 -76.2038 45 -76.3309
46 -76.2042 47 -76.7721 48 -75.4610 49 -75.9923 50 -76.1056
51 -76.1569 52 -76.4118 53 -76.2246 54 -76.1619 55 -76.2185
56 -76.0452 57 -76.3549 58 -76.0459 59 -76.3769 60 -76.1296
61 -76.0808 62 -76.5875 63 -75.4618 64 -76.5240 65 -76.1359
66 -76.9563 67 -76.4996 68 -76.4446 69 -76.1205 70 -76.6392
71 -76.0688 72 -76.3925 73 -76.0535 74 -76.5664 75 -76.2815
76 -76.8296 77 -76.2980 78 -76.4063 79 -75.4877 80 -76.1267
81 -76.0908 82 -76.5789 83 -76.4805 84 -76.2568 85 -76.1631
86 -76.9692 87 -76.0439 88 -76.5562 89 -76.0352 90 -76.5059
91 -76.1883 92 -76.3476 93 -76.1973 94 -76.4029 95 -76.6288
96 -76.5716 97 -76.3718 98 -76.4013 99 -76.0541 100 -76.4322
101 -74.6324 102 -38.9197 103 -40.6543 104 -38.9551 105 -40.6043
106 -38.9347 107 -40.7036 108 -38.9628 109 -40.6809 110 -40.5123
111 -40.3384 112 -40.6426 113 -40.2750 114 -40.1645 115 -40.6323
116 -38.6310 117 -38.4553
E-fermi : -1.1563 XC(G=0): -6.1473 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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258 -3.1317 2.00000
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262 -3.0591 2.00000
263 -3.0355 2.00000
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265 -2.9992 2.00000
266 -2.9768 2.00000
267 -2.9693 2.00000
268 -2.9439 2.00000
269 -2.8743 2.00000
270 -2.8476 2.00000
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275 -2.6621 2.00000
276 -2.5547 2.00000
277 -2.4979 2.00000
278 -2.4784 2.00000
279 -2.4198 2.00000
280 -1.3247 2.00003
281 2.5148 -0.00000
282 3.1378 -0.00000
283 3.6171 -0.00000
284 3.9866 -0.00000
285 4.3345 0.00000
286 4.4744 0.00000
287 4.5058 0.00000
288 4.5477 0.00000
289 4.6015 0.00000
290 4.8167 0.00000
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292 5.0746 0.00000
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294 5.1908 0.00000
295 5.2359 0.00000
296 5.2874 0.00000
297 5.3346 0.00000
298 5.3831 0.00000
299 5.4465 0.00000
300 5.4745 0.00000
301 5.5954 0.00000
302 5.6155 0.00000
303 5.7081 0.00000
304 5.7190 0.00000
305 5.8513 0.00000
306 5.9029 0.00000
307 5.9518 0.00000
308 6.0033 0.00000
309 6.0753 0.00000
310 6.1012 0.00000
311 6.1919 0.00000
312 6.2216 0.00000
313 6.2376 0.00000
314 6.2447 0.00000
315 6.3287 0.00000
316 6.3520 0.00000
317 6.3564 0.00000
318 6.4129 0.00000
319 6.4430 0.00000
320 6.5154 0.00000
321 6.5228 0.00000
322 6.5532 0.00000
323 6.5779 0.00000
324 6.5901 0.00000
325 6.6304 0.00000
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331 6.8126 0.00000
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333 6.8509 0.00000
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335 6.8994 0.00000
336 6.9240 0.00000
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338 7.0101 0.00000
339 7.0400 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
19.211 26.808 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.808 37.415 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.200 0.017 0.075 -0.082 -0.008 -0.033
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0.017 -0.011 0.058 6.440 0.023 -0.015 -2.147 -0.009
0.075 -0.042 -0.119 0.023 5.975 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.015 -2.147 -0.010 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.666
------------------------ 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 57502.08028 57457.52152-69081.80747 -87.21937 431.89453 -170.72886
Hartree 67436.72392 67149.59338-56788.12571 -2.84146 463.50306 -111.00579
E(xc) -2610.91407 -2609.45746 -2611.02024 0.57001 -0.13271 -0.43656
Local ************************117965.23294 94.53051 -914.33475 248.70690
n-local -800.40119 -795.04424 -780.93287 -10.67399 -4.70444 0.75567
augment 335.33743 332.15643 329.75069 0.95916 1.67058 1.99409
Kinetic 10530.04496 10479.03129 10440.63746 12.71318 25.35141 28.27642
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.8037340 -23.7533960 -42.6680117 8.0380291 3.2476791 -2.4381324
in kB -12.8229905 -17.1081848 -30.7312786 5.7893232 2.3391137 -1.7560445
external PRESSURE = -20.2208180 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
-----------------------------------------------------------------------------------------------
0.474E+01 0.110E+02 0.733E+02 -.427E+01 -.102E+02 -.732E+02 -.445E+00 -.740E+00 -.389E-01 -.283E-04 -.108E-03 -.271E-03
0.234E+01 0.781E+01 0.231E+03 -.250E+01 -.761E+01 -.231E+03 0.833E-01 -.257E+00 -.304E+00 -.147E-04 -.480E-04 0.166E-03
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0.244E+01 -.907E+01 0.508E+03 -.276E+01 0.118E+02 -.509E+03 0.324E+00 -.271E+01 0.147E+01 0.351E-04 -.871E-05 0.150E-03
0.177E+02 -.544E+00 -.774E+02 -.149E+02 0.186E+01 0.780E+02 -.285E+01 -.796E+00 -.113E+01 -.837E-04 -.330E-04 -.454E-03
0.816E+01 0.273E+00 0.375E+03 -.798E+01 -.920E-01 -.375E+03 -.184E+00 -.166E+00 0.296E+00 -.478E-04 -.480E-04 0.391E-03
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-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.194E-06 -.539E-04 -.242E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.962E-05 -.521E-04 -.411E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.222E-04 -.203E-04 0.486E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.115E-04 0.738E-04 -.127E-03
-.341E+02 0.379E+02 -.266E+02 0.399E+02 -.409E+02 0.222E+02 -.579E+01 0.292E+01 0.443E+01 -.873E-06 -.448E-04 0.106E-04
0.455E+02 0.546E+02 -.965E+02 -.513E+02 -.592E+02 0.932E+02 0.580E+01 0.464E+01 0.333E+01 -.164E-04 -.112E-03 0.543E-04
0.467E+02 -.766E+02 -.146E+03 -.516E+02 0.834E+02 0.146E+03 0.494E+01 -.671E+01 0.447E+00 -.934E-04 -.345E-04 0.142E-03
-.251E+02 0.750E+02 -.163E+03 0.276E+02 -.827E+02 0.164E+03 -.249E+01 0.773E+01 -.527E+00 0.477E-04 -.305E-04 0.265E-03
0.354E+02 -.279E+01 -.198E+03 -.399E+02 0.180E+00 0.205E+03 0.457E+01 0.256E+01 -.644E+01 -.759E-05 0.489E-04 0.347E-03
-.902E+02 0.296E+01 -.159E+03 0.979E+02 -.309E+01 0.161E+03 -.800E+01 0.221E+00 -.148E+01 -.554E-04 0.695E-04 0.146E-03
-.532E+02 0.245E+02 -.128E+03 0.605E+02 -.286E+02 0.129E+03 -.715E+01 0.413E+01 -.740E+00 -.159E-03 0.818E-04 0.140E-03
0.318E+02 -.285E+02 -.620E+02 -.331E+02 0.288E+02 0.553E+02 0.128E+01 -.306E+00 0.757E+01 -.606E-04 0.655E-04 0.302E-03
-----------------------------------------------------------------------------------------------
-.139E+03 -.267E+02 0.101E+03 0.405E-12 0.753E-12 -.165E-11 0.139E+03 0.268E+02 -.101E+03 -.780E-03 0.123E-02 0.236E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.017218 0.074432 0.056727
3.64319 1.18663 7.19093 -0.078219 -0.052812 -0.087094
2.94500 0.85310 14.25668 -0.059916 -0.036181 -0.076702
0.98016 3.85214 3.50165 -0.002889 -0.024482 -0.039902
0.91191 3.70066 10.83196 -0.046322 0.523422 -0.578549
3.42637 3.59238 5.35134 -0.006317 0.013585 -0.093839
3.36487 3.36358 12.56186 0.019203 0.041742 0.118947
1.25716 6.12920 8.94385 -0.105791 -0.226795 0.218170
3.70061 6.06168 7.17946 -0.039920 -0.000982 0.029306
3.26287 5.73504 14.51497 -0.095518 0.011306 -0.151014
1.10768 8.70983 3.42919 -0.002389 -0.006698 -0.050834
0.86185 8.51466 10.85531 0.403609 -0.192106 -0.026327
3.50580 8.47334 5.34819 -0.024747 -0.026683 -0.097321
3.37724 8.16316 12.63655 0.054912 -0.112240 0.077926
6.08976 1.66641 9.05526 0.028694 -0.054421 -0.234788
8.47391 0.94253 7.21552 0.073656 -0.036982 -0.122018
7.93211 1.18212 14.44919 0.090552 0.013798 -0.044184
5.81565 3.57445 3.47499 0.049772 -0.007707 -0.025695
5.84833 4.11701 10.79491 -0.250482 0.861836 -0.201386
8.25403 3.36542 5.37144 0.011259 0.062592 -0.100806
8.17554 3.43727 12.55445 -0.010197 0.001410 -0.024583
6.16166 6.59339 9.01815 -0.055169 -0.081893 0.094901
8.53625 5.87040 7.14229 0.059969 0.020097 0.009476
7.97995 6.39187 15.22787 0.010286 -0.073999 -0.097111
5.88685 8.45173 3.45303 0.041318 0.001339 -0.013462
5.75108 8.99104 10.84739 0.369741 -0.649038 0.573392
8.35242 8.26439 5.29994 0.008842 0.013281 -0.123483
8.20587 8.33740 12.75550 0.000521 0.095257 -0.078296
9.40762 3.76521 15.25291 0.042472 -0.098250 0.006451
5.29018 2.09296 15.18479 -0.064740 -0.066462 -0.090348
5.56353 4.97636 16.28234 0.024420 0.120364 0.025339
0.69799 0.14651 2.41642 -0.012563 -0.017511 0.024406
0.79461 0.27824 10.26788 -0.112870 -0.010139 -0.034251
2.93808 2.34424 6.28344 0.006400 0.004850 0.040518
2.91824 1.81270 12.92872 -0.027336 -0.034863 -0.003615
1.50512 2.61629 2.51596 0.002335 0.039070 0.014810
1.52236 2.69321 9.71735 -0.027185 -0.160776 -0.063355
4.07524 4.76882 6.27120 0.021228 -0.067265 -0.002080
3.50777 4.24066 13.94219 0.045994 -0.031819 -0.046316
4.53334 3.00847 4.30796 0.030351 -0.021510 0.016304
4.37021 3.65170 11.25589 -0.497005 -0.666952 1.198696
2.17067 4.24195 4.54961 -0.035999 0.020135 0.024502
1.93875 3.96556 12.02559 -0.003595 0.015282 -0.016235
2.60550 0.68284 8.34240 0.022291 -0.004852 -0.009920
1.47390 0.67804 14.93519 -0.014430 -0.005189 -0.026039
0.13701 1.40821 7.86991 -0.033235 0.026571 -0.018296
8.73609 2.24002 15.42799 -0.010952 0.040288 0.012135
0.49536 5.06854 2.56549 -0.005938 -0.018733 0.027665
0.69133 5.13438 10.09884 -0.285429 0.167626 -0.471182
3.00486 7.23003 6.27931 -0.013248 0.047030 -0.001875
3.72623 6.70416 13.26632 0.126898 0.077150 0.067400
1.61609 7.42942 2.49391 0.004025 0.005561 0.026578
1.40408 7.58213 9.65039 -0.037356 0.133008 0.039264
4.11017 9.66701 6.28089 0.020309 -0.022324 0.029490
3.67186 9.20525 13.84944 0.002688 0.013492 -0.011132
4.64460 7.88531 4.34328 0.010388 0.003358 0.038422
4.28641 8.47814 11.32577 0.105510 -0.093723 0.040468
2.27596 9.10900 4.49739 -0.010954 0.024171 0.039912
1.82798 8.39969 12.16979 0.043637 -0.095186 -0.006733
2.70045 5.62431 8.39224 0.063172 0.019429 -0.063432
0.28041 6.25708 7.65577 -0.011327 0.063498 -0.074003
8.96399 5.22066 15.92340 0.084040 -0.013068 0.042834
5.43753 9.62382 2.44379 0.010871 -0.012821 0.017946
5.60880 0.78033 10.33861 0.067854 -0.056510 0.252934
7.96584 1.89758 6.00423 -0.025882 0.021583 0.045645
7.65421 1.95556 13.02784 0.009931 0.007982 0.015362
6.33914 2.30596 2.53196 -0.011779 0.025381 0.011111
6.42018 3.16217 9.60558 0.081959 -0.050119 0.205010
8.56655 4.33340 6.63840 -0.011158 -0.085402 -0.026875
9.00436 4.16811 13.72423 0.049721 0.015001 -0.000180
9.50238 3.20729 4.35038 0.047965 -0.033297 0.007903
9.22310 3.17975 11.40751 1.089623 -0.325043 -1.719559
6.98005 3.94776 4.55312 -0.040203 0.011744 0.020129
6.88306 4.24188 12.04971 -0.000720 -0.001636 -0.016039
7.39455 0.94838 8.42524 -0.095094 0.026119 0.088234
6.50427 0.95659 15.23790 0.065550 -0.108057 -0.006811
4.95317 1.81032 7.91203 0.080308 0.017517 0.096887
3.83164 1.46288 15.50022 0.004138 0.018250 0.026145
5.40081 4.76328 2.47208 -0.007203 -0.004365 -0.003281
5.72889 5.64051 10.25825 -0.195287 0.055693 -0.326788
8.05086 6.77733 5.88571 -0.033068 0.037792 0.011956
8.20016 6.99876 13.70343 0.109977 -0.049688 0.010063
6.37924 7.16884 2.51406 0.010898 0.019254 0.019081
6.31915 8.09314 9.62248 -0.009315 0.125942 -0.043963
8.66875 9.20291 6.59193 0.011508 -0.020833 0.026788
8.64634 9.53162 13.90534 -0.015461 0.053977 0.034569
9.59971 8.13111 4.27945 0.059285 -0.028460 0.025813
9.12757 8.07245 11.38136 -0.683992 0.435487 1.624628
7.08244 8.86113 4.48485 -0.049019 0.037540 0.006268
6.75830 8.82732 12.16122 0.015632 -0.009541 -0.003439
7.56425 6.05952 8.42406 -0.024936 -0.006481 0.003475
6.54169 5.63994 15.15826 -0.083234 -0.150336 -0.140177
5.06937 6.63853 7.82524 0.013374 0.021001 -0.038664
4.12699 5.70789 15.94293 -0.067280 0.015065 -0.075562
5.53548 3.34787 16.16332 0.146636 -0.004167 -0.011171
5.26221 2.56808 13.60485 -0.027542 -0.051455 -0.123722
8.06399 7.56874 16.35537 0.045679 0.023059 0.076479
1.18482 3.57039 15.78471 -0.024414 -0.026450 -0.016705
1.74830 6.26905 14.79608 0.024504 0.080509 0.167650
6.10034 5.23255 17.82142 -0.196360 0.275602 -0.214181
3.70169 6.64247 18.63593 -0.336826 0.194436 -0.706260
1.00570 1.09031 2.51267 0.003231 -0.016444 -0.014505
1.94674 2.90037 1.69924 0.007543 -0.015802 -0.006579
0.93543 5.96285 2.56643 0.010409 0.011454 -0.012963
2.04724 7.67811 1.65985 0.000381 -0.016949 0.000486
5.77267 0.81621 2.53088 0.002871 -0.015552 -0.029043
6.71537 2.57148 1.67677 0.000018 -0.012456 0.001439
5.77530 5.68547 2.53725 0.013377 0.018519 -0.012653
6.76885 7.42156 1.66092 0.003548 -0.019957 0.002292
5.99780 2.19267 13.07315 0.036330 -0.035699 -0.062226
0.79109 0.12120 14.51206 -0.013564 0.001936 0.002637
7.47911 8.33873 16.27242 -0.023331 0.030825 -0.001596
1.46279 2.63220 15.83381 -0.006704 0.020140 -0.001947
1.23215 5.95119 15.55709 0.140166 -0.046082 0.121047
7.06635 5.19908 17.96700 -0.300914 0.086315 -0.033706
4.54107 6.15360 18.69562 0.182481 -0.021273 0.166598
3.55969 6.67021 17.65290 0.023851 -0.006586 0.872185
-----------------------------------------------------------------------------------
total drift: 0.076319 0.103378 0.032935
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.0197164541 eV
energy without entropy= -847.0313122999 energy(sigma->0) = -847.02358174
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.503 2.120
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.471 1.998
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.959 0.485 2.064
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.114
13 0.619 0.975 0.508 2.102
14 0.621 0.978 0.509 2.107
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.476 2.047
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.127
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 0.620 0.950 0.474 2.044
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.602 0.902 0.441 1.945
29 0.623 0.957 0.475 2.056
30 0.629 0.984 0.501 2.114
31 0.623 0.964 0.486 2.074
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 1.236 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 3.001 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.971 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 2.984 0.005 4.223
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.989 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.233 2.997 0.005 4.235
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 1.241 2.951 0.006 4.197
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.957 0.007 4.204
77 1.231 3.005 0.005 4.241
78 1.244 2.971 0.008 4.223
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.976 0.005 4.211
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.989 0.006 4.235
93 1.231 3.007 0.005 4.242
94 1.237 2.965 0.006 4.208
95 1.233 2.998 0.005 4.236
96 1.245 2.987 0.010 4.242
97 1.243 2.958 0.011 4.212
98 1.245 2.958 0.011 4.214
99 1.242 2.964 0.010 4.217
100 1.238 2.959 0.010 4.208
101 1.251 2.926 0.015 4.192
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 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.149 0.006 0.000 0.155
116 0.156 0.006 0.000 0.162
117 0.151 0.005 0.000 0.156
--------------------------------------------------
tot 108.12 239.32 16.12 363.56
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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): 1042.161
User time (sec): 868.514
System time (sec): 173.647
Elapsed time (sec): 1043.502
Maximum memory used (kb): 943528.
Average memory used (kb): N/A
Minor page faults: 304483
Major page faults: 0
Voluntary context switches: 23574