iterations/neb0_image02_iter39_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 08:35:27
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 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.094 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.345 0.345 0.536- 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 0.588 0.620- 39 1.62 99 1.63 51 1.65 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 0.540- 51 1.62 55 1.63 57 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 0.820 0.656 0.650- 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 1.66
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 1.67 86 1.72
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.214 0.648- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.571 0.511 0.695- 92 1.63 95 1.64 100 1.64 94 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 0.361 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 0.637- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.896 0.230 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 0.384 0.688 0.567- 14 1.62 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 0.861 0.519- 12 1.64 14 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- 17 1.64 21 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 0.668 0.098 0.650- 17 1.65 30 1.67
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.662- 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 0.842 0.718 0.585- 28 1.64 24 1.65
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.944 0.281- 16 1.62 27 1.63
86 0.887 0.979 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 1.67
89 0.727 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.906 0.519- 28 1.64 26 1.66
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.672 0.578 0.647- 24 1.63 31 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.423 0.586 0.680- 31 1.65 10 1.66
95 0.569 0.343 0.690- 30 1.61 31 1.64
96 0.540 0.263 0.580- 110 0.98 30 1.65
97 0.828 0.777 0.698- 112 0.97 24 1.64
98 0.122 0.366 0.674- 113 0.98 29 1.62
99 0.181 0.644 0.632- 114 0.97 10 1.63
100 0.625 0.539 0.760- 115 0.97 31 1.64
101 0.382 0.681 0.795- 116 0.97 117 0.98
102 0.103 0.112 0.107- 32 1.00
103 0.200 0.298 0.073- 36 0.97
104 0.096 0.612 0.110- 48 1.00
105 0.210 0.788 0.071- 52 0.97
106 0.592 0.084 0.108- 63 1.00
107 0.689 0.264 0.072- 67 0.97
108 0.593 0.583 0.108- 79 1.00
109 0.695 0.762 0.071- 83 0.97
110 0.616 0.225 0.558- 96 0.98
111 0.081 0.013 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 0.127 0.610 0.664- 99 0.97
115 0.723 0.534 0.766- 100 0.97
116 0.468 0.631 0.799- 101 0.97
117 0.366 0.684 0.754- 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
0.301918450 0.087388890 0.608425350
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345395620 0.345189600 0.536302440
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.335107570 0.588486970 0.619605640
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347003380 0.837076200 0.539552410
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814267830 0.121492620 0.616717500
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839010410 0.352872640 0.535887900
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.819576500 0.655780890 0.649796130
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842236450 0.856031390 0.544373560
0.965532860 0.386174140 0.651092410
0.542678590 0.214128030 0.647898990
0.571018120 0.510572710 0.694702830
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299390440 0.185839100 0.551835380
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360546320 0.434941770 0.595175960
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199007540 0.407004960 0.513292190
0.267386660 0.070075480 0.356091680
0.151072500 0.069695490 0.637342340
0.014060210 0.144516440 0.335923740
0.896275700 0.230192830 0.658564360
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.384052890 0.688315980 0.566763800
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376776490 0.944745370 0.591133790
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187921660 0.861198840 0.519403880
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.920489250 0.535661480 0.679691680
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785623990 0.200785490 0.556115790
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924271850 0.427952840 0.585807190
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706404290 0.435354020 0.514295740
0.758857240 0.097326340 0.359627710
0.667744590 0.097748330 0.650356700
0.508313220 0.185781620 0.337721450
0.393053470 0.149873420 0.661582770
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.842499420 0.718332370 0.584821970
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.887350540 0.978534490 0.593586160
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693653100 0.905891170 0.519080390
0.776272950 0.621851440 0.359577360
0.671849840 0.577733030 0.646569570
0.520238550 0.681272050 0.334016810
0.423218180 0.585687980 0.680393210
0.568945230 0.342986160 0.689813290
0.539901440 0.263184160 0.580404670
0.827601260 0.776623010 0.698197460
0.121703380 0.366230910 0.673668940
0.180701240 0.644180580 0.632347370
0.624672080 0.539261220 0.759928780
0.381719190 0.680649150 0.794856200
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
0.615806720 0.224850750 0.557853640
0.080918280 0.012507430 0.619427280
0.767653620 0.855886030 0.694627270
0.150144480 0.269969320 0.675802400
0.127286590 0.610425490 0.664437610
0.723105630 0.534210910 0.766254200
0.468007070 0.631022940 0.798899450
0.365698280 0.683906840 0.753647250
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
0.30191845 0.08738889 0.60842535
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34539562 0.34518960 0.53630244
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33510757 0.58848697 0.61960564
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34700338 0.83707620 0.53955241
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81426783 0.12149262 0.61671750
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83901041 0.35287264 0.53588790
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81957650 0.65578089 0.64979613
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84223645 0.85603139 0.54437356
0.96553286 0.38617414 0.65109241
0.54267859 0.21412803 0.64789899
0.57101812 0.51057271 0.69470283
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29939044 0.18583910 0.55183538
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36054632 0.43494177 0.59517596
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19900754 0.40700496 0.51329219
0.26738666 0.07007548 0.35609168
0.15107250 0.06969549 0.63734234
0.01406021 0.14451644 0.33592374
0.89627570 0.23019283 0.65856436
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38405289 0.68831598 0.56676380
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37677649 0.94474537 0.59113379
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18792166 0.86119884 0.51940388
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92048925 0.53566148 0.67969168
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78562399 0.20078549 0.55611579
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92427185 0.42795284 0.58580719
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70640429 0.43535402 0.51429574
0.75885724 0.09732634 0.35962771
0.66774459 0.09774833 0.65035670
0.50831322 0.18578162 0.33772145
0.39305347 0.14987342 0.66158277
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84249942 0.71833237 0.58482197
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88735054 0.97853449 0.59358616
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69365310 0.90589117 0.51908039
0.77627295 0.62185144 0.35957736
0.67184984 0.57773303 0.64656957
0.52023855 0.68127205 0.33401681
0.42321818 0.58568798 0.68039321
0.56894523 0.34298616 0.68981329
0.53990144 0.26318416 0.58040467
0.82760126 0.77662301 0.69819746
0.12170338 0.36623091 0.67366894
0.18070124 0.64418058 0.63234737
0.62467208 0.53926122 0.75992878
0.38171919 0.68064915 0.79485620
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
0.61580672 0.22485075 0.55785364
0.08091828 0.01250743 0.61942728
0.76765362 0.85588603 0.69462727
0.15014448 0.26996932 0.67580240
0.12728659 0.61042549 0.66443761
0.72310563 0.53421091 0.76625420
0.46800707 0.63102294 0.79889945
0.36569828 0.68390684 0.75364725
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.94198999 0.85154531 14.25399440
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36564545 3.36363792 12.56432195
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.26539540 5.73440535 14.51592266
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38131198 8.15673836 12.64046120
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93448630 1.18386297 14.44826024
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17558592 3.43850392 12.55461024
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.98621568 6.39013884 15.22321580
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20702148 8.34144379 12.75340956
9.40846116 3.76300440 15.25358463
5.28803384 2.08653205 15.17877021
5.56418329 4.97518387 16.27527560
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91735625 1.81087566 12.92822270
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.51327872 4.23821179 13.94359193
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93919315 3.96598657 12.02524517
2.60550118 0.68283790 8.34240193
1.47209878 0.67913516 14.93145239
0.13700719 1.40821444 7.86991389
8.73359723 2.24307260 15.42863509
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.74233426 6.70717117 13.27796094
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67143069 9.20590120 13.84889327
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83116879 8.39179708 12.16842789
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.96954181 5.21965687 15.92359918
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65537156 1.95651807 13.02850277
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00640067 4.17010942 13.72410339
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88342945 4.24222888 12.04875602
7.39454778 0.94837900 8.42524291
6.50671696 0.95249101 15.23634865
4.95316668 1.81031556 7.91203006
3.83003879 1.46041456 15.49934943
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.20958395 6.99966048 13.70102197
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64662761 9.53515320 13.90634661
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75917778 8.82729345 12.16084927
7.56425203 6.05951942 8.42406333
6.54671983 5.62961552 15.14762498
5.06937091 6.63853286 7.82523894
4.12397338 5.70713110 15.94003440
5.54398438 3.34216690 16.16072502
5.26097240 2.56455067 13.59753488
8.06441151 7.56766313 16.35714667
1.18591668 3.56867118 15.78250035
1.76081071 6.27710171 14.81443183
6.08700464 5.25473389 17.80336828
3.71959394 6.63246313 18.62163670
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
6.00061774 2.19101766 13.06921656
0.78849361 0.12187640 14.51174410
7.48026252 8.34002736 16.27350540
1.46305586 2.63066744 15.83248237
1.24032126 5.94818131 15.56623171
7.04617265 5.20552205 17.95155820
4.56041065 6.14888945 18.71636067
3.56348106 6.66420710 17.65620661
--------------------------------------------------------------------------------------------------------
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 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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 1346
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) : 0.4233172E+04 (-0.2386529E+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 = 45916.97066967
-Hartree energ DENC = -76021.54798120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93742720
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00278520
eigenvalues EBANDS = -1935.25055419
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.17226309 eV
energy without entropy = 4233.16947789 energy(sigma->0) = 4233.17133469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4663696E+04 (-0.4562662E+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 = 45916.97066967
-Hartree energ DENC = -76021.54798120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93742720
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02029631
eigenvalues EBANDS = -6598.96453391
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.52420553 eV
energy without entropy = -430.54450184 energy(sigma->0) = -430.53097097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128533E+03 (-0.5106508E+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 = 45916.97066967
-Hartree energ DENC = -76021.54798120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93742720
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01214492
eigenvalues EBANDS = -7111.80968777
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.37751077 eV
energy without entropy = -943.38965569 energy(sigma->0) = -943.38155907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1220476E+02 (-0.1216003E+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 = 45916.97066967
-Hartree energ DENC = -76021.54798120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93742720
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01206523
eigenvalues EBANDS = -7124.01436533
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.58226802 eV
energy without entropy = -955.59433325 energy(sigma->0) = -955.58628977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3952496E+00 (-0.3947300E+00)
number of electron 559.9999665 magnetization
augmentation part 51.8938074 magnetization
Broyden mixing:
rms(total) = 0.81258E+01 rms(broyden)= 0.81202E+01
rms(prec ) = 0.84374E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.97066967
-Hartree energ DENC = -76021.54798120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93742720
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01204760
eigenvalues EBANDS = -7124.40959735
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.97751767 eV
energy without entropy = -955.98956527 energy(sigma->0) = -955.98153354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081043E+03 (-0.4709353E+02)
number of electron 559.9999722 magnetization
augmentation part 42.2518946 magnetization
Broyden mixing:
rms(total) = 0.37639E+01 rms(broyden)= 0.37616E+01
rms(prec ) = 0.37966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1348
1.1348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.97066967
-Hartree energ DENC = -77325.64730968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.90972795
PAW double counting = 45917.16167615 -45520.54041369
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5772.45632827
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.87321104 eV
energy without entropy = -847.88480686 energy(sigma->0) = -847.87707632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4651367E+00 (-0.1442842E+01)
number of electron 559.9999724 magnetization
augmentation part 41.5709646 magnetization
Broyden mixing:
rms(total) = 0.14621E+01 rms(broyden)= 0.14619E+01
rms(prec ) = 0.14901E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
1.2790 1.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.97066967
-Hartree energ DENC = -77533.17225973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.07215355
PAW double counting = 65588.52978646 -65191.58618861
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5575.95100256
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.40807438 eV
energy without entropy = -847.41967022 energy(sigma->0) = -847.41193966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3346522E+00 (-0.9632084E-01)
number of electron 559.9999723 magnetization
augmentation part 41.7851002 magnetization
Broyden mixing:
rms(total) = 0.59275E+00 rms(broyden)= 0.59273E+00
rms(prec ) = 0.61001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5572
1.0864 1.0864 2.4988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.97066967
-Hartree energ DENC = -77629.28156993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.03496832
PAW double counting = 75636.79360220 -75239.90662157
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5483.41323768
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07342214 eV
energy without entropy = -847.08501799 energy(sigma->0) = -847.07728743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4559805E-01 (-0.4101404E-01)
number of electron 559.9999723 magnetization
augmentation part 41.7100098 magnetization
Broyden mixing:
rms(total) = 0.85684E-01 rms(broyden)= 0.85639E-01
rms(prec ) = 0.96184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5013
2.5215 1.0376 1.0376 1.4084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.97066967
-Hartree energ DENC = -77752.51046155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.94112441
PAW double counting = 83468.36251872 -83072.05470803
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5365.46573414
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02782409 eV
energy without entropy = -847.03941994 energy(sigma->0) = -847.03168938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.7043281E-02 (-0.7300896E-02)
number of electron 559.9999723 magnetization
augmentation part 41.6667236 magnetization
Broyden mixing:
rms(total) = 0.59511E-01 rms(broyden)= 0.59481E-01
rms(prec ) = 0.67617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3832
2.5541 1.6614 1.0268 1.0268 0.6470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.97066967
-Hartree energ DENC = -77775.54469911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50141349
PAW double counting = 83038.78326056 -82642.43954619
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5343.03473263
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03486737 eV
energy without entropy = -847.04646322 energy(sigma->0) = -847.03873266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.8696903E-04 (-0.6728343E-03)
number of electron 559.9999723 magnetization
augmentation part 41.6803480 magnetization
Broyden mixing:
rms(total) = 0.33874E-01 rms(broyden)= 0.33871E-01
rms(prec ) = 0.42595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4709
2.5068 2.2285 1.0334 1.0334 1.0117 1.0117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.97066967
-Hartree energ DENC = -77785.88026418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60159956
PAW double counting = 82828.65741744 -82432.23342771
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5332.87971597
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03495434 eV
energy without entropy = -847.04655019 energy(sigma->0) = -847.03881963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1523855E-02 (-0.6919453E-03)
number of electron 559.9999723 magnetization
augmentation part 41.6807039 magnetization
Broyden mixing:
rms(total) = 0.11835E-01 rms(broyden)= 0.11823E-01
rms(prec ) = 0.20896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5013
2.9466 2.5208 1.1463 1.1463 0.9039 0.9227 0.9227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.97066967
-Hartree energ DENC = -77802.37578281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74105799
PAW double counting = 82510.22742488 -82113.73876708
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5316.58984770
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03647820 eV
energy without entropy = -847.04807405 energy(sigma->0) = -847.04034348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.3477117E-02 (-0.4421791E-03)
number of electron 559.9999723 magnetization
augmentation part 41.6859161 magnetization
Broyden mixing:
rms(total) = 0.13467E-01 rms(broyden)= 0.13461E-01
rms(prec ) = 0.17570E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5053
3.1277 2.5420 1.1431 1.1431 1.1475 1.1475 0.8959 0.8959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.97066967
-Hartree energ DENC = -77814.88473286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81122275
PAW double counting = 82406.43054768 -82009.89212974
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5304.20429966
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03995532 eV
energy without entropy = -847.05155116 energy(sigma->0) = -847.04382060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4142819E-02 (-0.2957617E-03)
number of electron 559.9999723 magnetization
augmentation part 41.6857421 magnetization
Broyden mixing:
rms(total) = 0.94159E-02 rms(broyden)= 0.94074E-02
rms(prec ) = 0.12226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5893
3.4605 2.4699 2.1101 1.1444 1.1444 0.9005 1.0385 1.0179 1.0179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.97066967
-Hartree energ DENC = -77822.13388541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83577540
PAW double counting = 82455.43619311 -82058.89634569
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5296.98527206
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04409813 eV
energy without entropy = -847.05569398 energy(sigma->0) = -847.04796342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4706210E-02 (-0.1174585E-03)
number of electron 559.9999723 magnetization
augmentation part 41.6831646 magnetization
Broyden mixing:
rms(total) = 0.35152E-02 rms(broyden)= 0.35089E-02
rms(prec ) = 0.54189E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7059
4.7726 2.7590 2.4904 1.0908 1.0908 1.0744 1.0744 0.9120 0.9120 0.8820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.97066967
-Hartree energ DENC = -77830.18743184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87194568
PAW double counting = 82548.82766111 -82152.29674993
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5288.96366587
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04880434 eV
energy without entropy = -847.06040019 energy(sigma->0) = -847.05266963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2345379E-02 (-0.4114102E-04)
number of electron 559.9999723 magnetization
augmentation part 41.6821420 magnetization
Broyden mixing:
rms(total) = 0.37277E-02 rms(broyden)= 0.37264E-02
rms(prec ) = 0.44009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7172
5.3156 2.8300 2.4696 1.0409 1.0409 1.2313 1.0211 1.0211 1.1082 0.9450
0.8658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.97066967
-Hartree energ DENC = -77834.45464232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87588622
PAW double counting = 82569.95171576 -82173.42437885
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.69916705
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05114972 eV
energy without entropy = -847.06274557 energy(sigma->0) = -847.05501501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1066107E-02 (-0.2237440E-04)
number of electron 559.9999723 magnetization
augmentation part 41.6823195 magnetization
Broyden mixing:
rms(total) = 0.25755E-02 rms(broyden)= 0.25736E-02
rms(prec ) = 0.30417E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7141
5.6294 2.8252 2.4595 1.0036 1.0036 1.2453 1.2453 1.3462 1.0539 1.0539
0.8520 0.8520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.97066967
-Hartree energ DENC = -77835.59061720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87030369
PAW double counting = 82554.13099291 -82157.60431511
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.55801664
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05221583 eV
energy without entropy = -847.06381168 energy(sigma->0) = -847.05608111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2436
total energy-change (2. order) :-0.6939607E-03 (-0.3078082E-05)
number of electron 559.9999723 magnetization
augmentation part 41.6825803 magnetization
Broyden mixing:
rms(total) = 0.13693E-02 rms(broyden)= 0.13691E-02
rms(prec ) = 0.17452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8576
6.7899 3.1907 2.5005 2.5005 0.9692 0.9692 1.1780 1.1780 0.8712 1.0333
1.0333 0.9676 0.9676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.97066967
-Hartree energ DENC = -77836.27380563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86746970
PAW double counting = 82544.00093859 -82147.47484972
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.87209925
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05290979 eV
energy without entropy = -847.06450564 energy(sigma->0) = -847.05677507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.5619313E-03 (-0.4105487E-05)
number of electron 559.9999723 magnetization
augmentation part 41.6828958 magnetization
Broyden mixing:
rms(total) = 0.70019E-03 rms(broyden)= 0.69941E-03
rms(prec ) = 0.85658E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8541
7.0799 3.4076 2.6077 2.4874 0.9876 0.9876 1.2164 1.2164 1.0240 1.0240
0.8678 0.8678 1.0916 1.0916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.97066967
-Hartree energ DENC = -77836.99546585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86490333
PAW double counting = 82536.99179708 -82140.46648389
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.14765890
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05347172 eV
energy without entropy = -847.06506757 energy(sigma->0) = -847.05733701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.1042498E-03 (-0.3054245E-05)
number of electron 559.9999723 magnetization
augmentation part 41.6826328 magnetization
Broyden mixing:
rms(total) = 0.65228E-03 rms(broyden)= 0.65118E-03
rms(prec ) = 0.73109E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8156
7.3212 3.5478 2.8141 2.4797 1.2414 1.2414 0.9824 0.9824 1.1954 0.9218
0.9218 1.0635 0.9722 0.8234 0.7253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.97066967
-Hartree energ DENC = -77837.15573822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86754971
PAW double counting = 82538.43745740 -82141.91202781
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5281.99025358
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05357597 eV
energy without entropy = -847.06517182 energy(sigma->0) = -847.05744126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3785066E-04 (-0.3284814E-06)
number of electron 559.9999723 magnetization
augmentation part 41.6827737 magnetization
Broyden mixing:
rms(total) = 0.57580E-03 rms(broyden)= 0.57576E-03
rms(prec ) = 0.62439E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8215
7.3938 3.7523 2.8100 2.4492 1.6941 1.2121 1.2121 1.0516 1.0516 0.8654
0.8858 0.8858 0.9622 0.9622 0.9777 0.9777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.97066967
-Hartree energ DENC = -77837.20890513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86738592
PAW double counting = 82537.73354855 -82141.20703181
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5281.93804788
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05361382 eV
energy without entropy = -847.06520967 energy(sigma->0) = -847.05747911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2077596E-04 (-0.2004455E-06)
number of electron 559.9999723 magnetization
augmentation part 41.6828154 magnetization
Broyden mixing:
rms(total) = 0.26709E-03 rms(broyden)= 0.26699E-03
rms(prec ) = 0.30299E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9009
7.7859 4.6724 2.9391 2.4984 2.2525 0.9875 0.9875 1.1995 1.1995 0.9858
0.9858 1.0203 1.0203 1.0566 1.0169 0.8537 0.8537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.97066967
-Hartree energ DENC = -77837.25462201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86788290
PAW double counting = 82540.10790091 -82143.58083917
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5281.89339374
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05363460 eV
energy without entropy = -847.06523045 energy(sigma->0) = -847.05749988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9271207E-05 (-0.1636702E-06)
number of electron 559.9999723 magnetization
augmentation part 41.6828154 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45916.97066967
-Hartree energ DENC = -77837.32060084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86873603
PAW double counting = 82540.69354537 -82144.16622600
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5281.82853494
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05364387 eV
energy without entropy = -847.06523972 energy(sigma->0) = -847.05750915
--------------------------------------------------------------------------------------------------------
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 -90.3214 2 -90.3062 3 -90.2382 4 -89.9505 5 -90.0873
6 -90.2224 7 -90.4418 8 -90.1928 9 -90.2479 10 -90.2534
11 -89.9218 12 -90.4607 13 -90.2094 14 -90.3932 15 -90.4668
16 -90.2882 17 -91.2146 18 -89.9653 19 -90.4102 20 -90.1941
21 -90.4956 22 -90.2535 23 -90.1788 24 -90.7013 25 -89.9432
26 -90.5966 27 -90.1876 28 -91.2244 29 -90.8248 30 -90.6608
31 -90.5664 32 -75.4348 33 -76.3345 34 -76.1555 35 -76.0174
36 -76.4494 37 -76.1368 38 -76.1474 39 -75.9446 40 -76.0602
41 -76.2541 42 -76.0688 43 -75.7400 44 -76.2046 45 -76.3391
46 -76.2064 47 -76.7857 48 -75.4639 49 -75.9919 50 -76.1066
51 -76.1876 52 -76.4148 53 -76.2198 54 -76.1632 55 -76.2113
56 -76.0473 57 -76.3457 58 -76.0480 59 -76.3666 60 -76.1291
61 -76.0806 62 -76.5758 63 -75.4649 64 -76.5244 65 -76.1376
66 -76.9659 67 -76.5028 68 -76.4424 69 -76.1216 70 -76.6285
71 -76.0710 72 -76.3912 73 -76.0557 74 -76.5671 75 -76.2827
76 -76.8097 77 -76.2982 78 -76.4072 79 -75.4909 80 -76.1248
81 -76.0921 82 -76.5734 83 -76.4837 84 -76.2572 85 -76.1647
86 -76.9766 87 -76.0461 88 -76.5674 89 -76.0375 90 -76.5192
91 -76.1886 92 -76.3103 93 -76.1974 94 -76.3585 95 -76.5871
96 -76.5745 97 -76.3470 98 -76.4026 99 -76.0513 100 -76.4662
101 -74.5920 102 -38.9225 103 -40.6574 104 -38.9580 105 -40.6075
106 -38.9378 107 -40.7070 108 -38.9661 109 -40.6844 110 -40.5076
111 -40.3538 112 -40.5976 113 -40.2813 114 -40.1758 115 -40.7236
116 -38.5905 117 -38.5976
E-fermi : -1.1378 XC(G=0): -6.1462 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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263 -3.0340 2.00000
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280 -1.3062 2.00003
281 2.5236 -0.00000
282 3.1358 -0.00000
283 3.6197 -0.00000
284 4.0158 -0.00000
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286 4.4709 0.00000
287 4.5025 0.00000
288 4.5549 0.00000
289 4.6063 0.00000
290 4.8208 0.00000
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295 5.2345 0.00000
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297 5.3398 0.00000
298 5.3870 0.00000
299 5.4568 0.00000
300 5.4851 0.00000
301 5.5993 0.00000
302 5.6205 0.00000
303 5.7119 0.00000
304 5.7271 0.00000
305 5.8518 0.00000
306 5.9037 0.00000
307 5.9676 0.00000
308 6.0065 0.00000
309 6.0770 0.00000
310 6.1102 0.00000
311 6.1931 0.00000
312 6.2191 0.00000
313 6.2391 0.00000
314 6.2465 0.00000
315 6.3277 0.00000
316 6.3489 0.00000
317 6.3576 0.00000
318 6.4125 0.00000
319 6.4460 0.00000
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336 6.9233 0.00000
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339 7.0431 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
19.212 26.809 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.809 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
13.355 -7.077 0.200 0.017 0.074 -0.082 -0.008 -0.033
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0.200 -0.118 5.978 0.058 -0.119 -1.968 -0.015 0.046
0.017 -0.012 0.058 6.440 0.023 -0.015 -2.147 -0.009
0.074 -0.041 -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 57543.45497 57492.51070-69119.18364 -92.60607 434.76868 -169.07826
Hartree 67476.99627 67186.06375-56825.62198 -6.03997 467.70485 -111.73793
E(xc) -2610.98623 -2609.53144 -2611.12675 0.56645 -0.13818 -0.42024
Local ************************118040.25406 103.15180 -922.32216 249.04946
n-local -800.59956 -795.26245 -781.03432 -10.74095 -4.73762 0.65737
augment 335.34492 332.16107 329.81055 0.95466 1.71719 1.93828
Kinetic 10530.13681 10478.98368 10441.75259 12.64978 26.14929 27.33212
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.6783528 -24.1294098 -41.5522843 7.9356851 3.1420478 -2.2591999
in kB -12.7326857 -17.3790056 -29.9276853 5.7156108 2.2630336 -1.6271699
external PRESSURE = -20.0131255 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
-----------------------------------------------------------------------------------------------
0.473E+01 0.111E+02 0.734E+02 -.425E+01 -.102E+02 -.733E+02 -.449E+00 -.748E+00 -.335E-01 -.374E-04 -.114E-03 -.257E-03
0.236E+01 0.782E+01 0.231E+03 -.252E+01 -.761E+01 -.231E+03 0.822E-01 -.257E+00 -.304E+00 -.933E-05 -.426E-04 0.178E-03
0.456E+02 0.564E+02 -.456E+03 -.454E+02 -.575E+02 0.456E+03 -.141E+00 0.107E+01 0.118E+00 0.503E-04 -.272E-03 0.416E-03
0.243E+01 -.908E+01 0.508E+03 -.276E+01 0.118E+02 -.509E+03 0.324E+00 -.271E+01 0.147E+01 0.384E-04 -.289E-04 0.148E-03
0.176E+02 -.605E+00 -.775E+02 -.148E+02 0.193E+01 0.781E+02 -.284E+01 -.798E+00 -.112E+01 -.945E-04 -.426E-04 -.450E-03
0.816E+01 0.271E+00 0.375E+03 -.798E+01 -.901E-01 -.375E+03 -.184E+00 -.166E+00 0.294E+00 -.489E-04 -.513E-04 0.398E-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 0.212E-04 0.632E-04 -.214E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.660E-05 -.392E-04 -.270E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.829E-05 -.556E-04 -.395E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.172E-04 -.109E-04 0.103E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.975E-05 0.696E-04 -.125E-03
-.342E+02 0.378E+02 -.268E+02 0.401E+02 -.407E+02 0.224E+02 -.581E+01 0.289E+01 0.439E+01 0.349E-05 -.485E-04 0.600E-05
0.455E+02 0.547E+02 -.968E+02 -.513E+02 -.594E+02 0.934E+02 0.582E+01 0.466E+01 0.331E+01 -.199E-04 -.112E-03 0.571E-04
0.464E+02 -.764E+02 -.146E+03 -.513E+02 0.831E+02 0.146E+03 0.490E+01 -.668E+01 0.446E+00 -.939E-04 -.269E-04 0.144E-03
-.251E+02 0.750E+02 -.163E+03 0.276E+02 -.828E+02 0.164E+03 -.249E+01 0.775E+01 -.535E+00 0.448E-04 -.338E-04 0.268E-03
0.362E+02 -.177E+01 -.198E+03 -.407E+02 -.967E+00 0.204E+03 0.463E+01 0.267E+01 -.640E+01 -.107E-04 0.492E-04 0.348E-03
-.909E+02 0.421E+01 -.160E+03 0.990E+02 -.449E+01 0.162E+03 -.816E+01 0.351E+00 -.153E+01 -.521E-04 0.697E-04 0.149E-03
-.530E+02 0.240E+02 -.131E+03 0.601E+02 -.280E+02 0.132E+03 -.712E+01 0.406E+01 -.107E+01 -.155E-03 0.811E-04 0.136E-03
0.335E+02 -.289E+02 -.608E+02 -.349E+02 0.292E+02 0.531E+02 0.151E+01 -.377E+00 0.797E+01 -.626E-04 0.695E-04 0.300E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.249E+02 0.103E+03 0.647E-12 0.533E-13 -.121E-11 0.137E+03 0.250E+02 -.103E+03 -.547E-03 0.915E-03 0.241E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.022846 0.080693 0.053498
3.64319 1.18663 7.19093 -0.077548 -0.052456 -0.085330
2.94199 0.85155 14.25399 -0.006677 -0.028932 -0.043558
0.98016 3.85214 3.50165 -0.002820 -0.024441 -0.038296
0.91191 3.70066 10.83196 -0.042107 0.523604 -0.575489
3.42637 3.59238 5.35134 -0.006246 0.013935 -0.091820
3.36565 3.36364 12.56432 0.019270 -0.016989 0.032101
1.25716 6.12920 8.94385 -0.105052 -0.221115 0.220372
3.70061 6.06168 7.17946 -0.040210 -0.000904 0.031859
3.26540 5.73441 14.51592 -0.041613 -0.047127 -0.109028
1.10768 8.70983 3.42919 -0.002385 -0.006515 -0.049265
0.86185 8.51466 10.85531 0.458371 -0.221081 -0.006485
3.50580 8.47334 5.34819 -0.024902 -0.026943 -0.095284
3.38131 8.15674 12.64046 0.020042 0.047025 -0.022583
6.08976 1.66641 9.05526 0.027191 -0.050211 -0.232986
8.47391 0.94253 7.21552 0.072375 -0.037024 -0.121643
7.93449 1.18386 14.44826 0.008064 0.015295 0.026235
5.81565 3.57445 3.47499 0.049678 -0.007868 -0.023641
5.84833 4.11701 10.79491 -0.268592 0.857375 -0.207637
8.25403 3.36542 5.37144 0.011341 0.063036 -0.099098
8.17559 3.43850 12.55461 0.026268 0.024997 -0.005754
6.16166 6.59339 9.01815 -0.056605 -0.083745 0.097097
8.53625 5.87040 7.14229 0.060899 0.020401 0.011467
7.98622 6.39014 15.22322 -0.124746 -0.065567 -0.008805
5.88685 8.45173 3.45303 0.041125 0.001552 -0.011537
5.75108 8.99104 10.84739 0.353044 -0.650808 0.567918
8.35242 8.26439 5.29994 0.008860 0.012723 -0.122027
8.20702 8.34144 12.75341 0.021683 0.024438 0.014357
9.40846 3.76300 15.25358 0.037928 -0.020041 -0.036657
5.28803 2.08653 15.17877 0.056463 0.050316 -0.009332
5.56418 4.97518 16.27528 -0.149972 0.054272 -0.281693
0.69799 0.14651 2.41642 -0.012609 -0.017338 0.024211
0.79461 0.27824 10.26788 -0.111767 -0.018423 -0.016933
2.93808 2.34424 6.28344 0.006230 0.005123 0.040020
2.91736 1.81088 12.92822 -0.033757 0.036733 -0.045385
1.50512 2.61629 2.51596 0.002381 0.039013 0.014572
1.52236 2.69321 9.71735 -0.028695 -0.162854 -0.063279
4.07524 4.76882 6.27120 0.021182 -0.067781 -0.002924
3.51328 4.23821 13.94359 -0.010681 0.038107 -0.038741
4.53334 3.00847 4.30796 0.030796 -0.021421 0.015613
4.37021 3.65170 11.25589 -0.508545 -0.662632 1.209421
2.17067 4.24195 4.54961 -0.036442 0.020195 0.023902
1.93919 3.96599 12.02525 0.029741 0.011062 0.018981
2.60550 0.68284 8.34240 0.020610 -0.004928 -0.009431
1.47210 0.67914 14.93145 -0.042315 0.000740 0.010657
0.13701 1.40821 7.86991 -0.032913 0.025584 -0.016631
8.73360 2.24307 15.42864 -0.008245 -0.007087 0.024297
0.49536 5.06854 2.56549 -0.006000 -0.018496 0.027356
0.69133 5.13438 10.09884 -0.285876 0.167286 -0.470884
3.00486 7.23003 6.27931 -0.013213 0.047672 -0.002735
3.74233 6.70717 13.27796 0.076676 0.019813 0.003149
1.61609 7.42942 2.49391 0.004119 0.005397 0.026289
1.40408 7.58213 9.65039 -0.044805 0.130438 0.026050
4.11017 9.66701 6.28089 0.020199 -0.022554 0.028964
3.67143 9.20590 13.84889 0.003038 -0.026523 -0.025311
4.64460 7.88531 4.34328 0.010880 0.003470 0.037710
4.28641 8.47814 11.32577 0.099973 -0.119708 0.086822
2.27596 9.10900 4.49739 -0.011375 0.024312 0.039334
1.83117 8.39180 12.16843 0.054183 -0.104463 0.008818
2.70045 5.62431 8.39224 0.063716 0.019159 -0.064268
0.28041 6.25708 7.65577 -0.012894 0.062630 -0.075644
8.96954 5.21966 15.92360 0.061043 0.024412 0.043312
5.43753 9.62382 2.44379 0.010853 -0.012633 0.017573
5.60880 0.78033 10.33861 0.070675 -0.058605 0.254457
7.96584 1.89758 6.00423 -0.025728 0.021662 0.045543
7.65537 1.95652 13.02850 0.006834 0.036622 -0.020099
6.33914 2.30596 2.53196 -0.011786 0.025348 0.010748
6.42018 3.16217 9.60558 0.083423 -0.053053 0.201703
8.56655 4.33340 6.63840 -0.011381 -0.086062 -0.027611
9.00640 4.17011 13.72410 0.035159 -0.020296 -0.006260
9.50238 3.20729 4.35038 0.048199 -0.033220 0.007474
9.22310 3.17975 11.40751 1.087008 -0.325367 -1.714758
6.98005 3.94776 4.55312 -0.040654 0.011816 0.019433
6.88343 4.24223 12.04876 0.005477 0.000186 -0.002275
7.39455 0.94838 8.42524 -0.093793 0.025366 0.087883
6.50672 0.95249 15.23635 0.017996 -0.070438 -0.038518
4.95317 1.81032 7.91203 0.079812 0.016799 0.096095
3.83004 1.46041 15.49935 -0.018590 0.012821 -0.007649
5.40081 4.76328 2.47208 -0.007266 -0.004018 -0.003952
5.72889 5.64051 10.25825 -0.195480 0.060668 -0.329559
8.05086 6.77733 5.88571 -0.033250 0.038427 0.011275
8.20958 6.99966 13.70102 0.093553 -0.000287 -0.005619
6.37924 7.16884 2.51406 0.010899 0.018995 0.018600
6.31915 8.09314 9.62248 -0.005682 0.127341 -0.043729
8.66875 9.20291 6.59193 0.011547 -0.020659 0.026751
8.64663 9.53515 13.90635 0.023851 -0.027720 -0.021281
9.59971 8.13111 4.27945 0.059535 -0.028262 0.025388
9.12757 8.07245 11.38136 -0.657990 0.459960 1.591865
7.08244 8.86113 4.48485 -0.049374 0.037675 0.005756
6.75918 8.82729 12.16085 -0.005050 0.006088 -0.006414
7.56425 6.05952 8.42406 -0.024426 -0.006231 0.002957
6.54672 5.62962 15.14762 0.014407 -0.073860 -0.115350
5.06937 6.63853 7.82524 0.013328 0.021356 -0.039321
4.12397 5.70713 15.94003 0.126286 -0.060698 -0.004793
5.54398 3.34217 16.16073 0.108145 0.028505 -0.056866
5.26097 2.56455 13.59753 -0.018247 -0.097121 -0.061799
8.06441 7.56766 16.35715 0.001692 -0.025498 -0.021722
1.18592 3.56867 15.78250 -0.003955 -0.026891 -0.010448
1.76081 6.27710 14.81443 -0.059105 0.112933 0.049201
6.08700 5.25473 17.80337 -0.263968 0.260722 0.000338
3.71959 6.63246 18.62164 -0.324749 0.232061 0.146121
1.00570 1.09031 2.51267 0.003198 -0.016439 -0.014177
1.94674 2.90037 1.69924 0.007465 -0.015764 -0.006177
0.93543 5.96285 2.56643 0.010350 0.011472 -0.012574
2.04724 7.67811 1.65985 0.000274 -0.016797 0.000937
5.77267 0.81621 2.53088 0.002834 -0.015565 -0.028680
6.71537 2.57148 1.67677 0.000078 -0.012455 0.001933
5.77530 5.68547 2.53725 0.013360 0.018576 -0.012151
6.76885 7.42156 1.66092 0.003641 -0.019768 0.002853
6.00062 2.19102 13.06922 0.018786 -0.029893 -0.061039
0.78849 0.12188 14.51174 -0.034449 -0.018038 -0.009258
7.48026 8.34003 16.27351 0.012726 -0.033591 -0.008052
1.46306 2.63067 15.83248 0.005851 0.006629 0.000304
1.24032 5.94818 15.56623 0.114667 -0.066127 0.158445
7.04617 5.20552 17.95156 -0.021630 0.070603 0.053868
4.56041 6.14889 18.71636 0.035819 0.048219 -0.075441
3.56348 6.66421 17.65621 0.118218 -0.090330 0.273797
-----------------------------------------------------------------------------------
total drift: 0.079070 0.095502 0.006489
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.0536438705 eV
energy without entropy= -847.0652397189 energy(sigma->0) = -847.05750915
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.988 0.504 2.124
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 0.922 0.470 1.996
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.964 0.489 2.074
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.113
13 0.619 0.975 0.508 2.102
14 0.620 0.976 0.508 2.105
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.953 0.478 2.052
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.519 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.224
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.945 0.470 2.034
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.501 2.083
27 0.617 0.981 0.518 2.116
28 0.602 0.902 0.441 1.944
29 0.624 0.959 0.476 2.059
30 0.629 0.981 0.497 2.107
31 0.623 0.966 0.488 2.077
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 2.979 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 1.236 3.001 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.005 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.221
46 1.230 3.004 0.005 4.240
47 1.236 2.961 0.006 4.203
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 2.986 0.005 4.225
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 2.989 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.233 2.996 0.005 4.234
58 1.234 2.992 0.005 4.231
59 1.233 2.990 0.005 4.227
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.950 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 2.996 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 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.956 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.970 0.008 4.222
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 2.975 0.005 4.210
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.961 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.986 0.006 4.232
93 1.231 3.007 0.005 4.242
94 1.237 2.966 0.006 4.209
95 1.233 2.994 0.005 4.232
96 1.245 2.986 0.010 4.241
97 1.243 2.955 0.011 4.209
98 1.245 2.958 0.011 4.214
99 1.241 2.968 0.010 4.219
100 1.239 2.967 0.010 4.216
101 1.248 2.939 0.015 4.202
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 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.151 0.006 0.000 0.157
116 0.155 0.006 0.000 0.161
117 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 108.12 239.33 16.12 363.58
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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): 1005.176
User time (sec): 815.595
System time (sec): 189.580
Elapsed time (sec): 1006.448
Maximum memory used (kb): 942184.
Average memory used (kb): N/A
Minor page faults: 302328
Major page faults: 0
Voluntary context switches: 22374