./iterations/neb0_image02_iter19_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 01:44:01
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 1.65
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 0.332 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.68
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 1.63
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.346 0.839 0.539- 51 1.62 57 1.62 55 1.63 59 1.63
15 0.625 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.870 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 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 0.818 0.656 0.650- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.855 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 1.67
30 0.543 0.215 0.648- 95 1.62 78 1.62 96 1.66 76 1.67
31 0.569 0.513 0.696- 92 1.64 95 1.65 94 1.65 100 1.67
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 0.359 0.436 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 0.152 0.069 0.638- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.897 0.229 0.658- 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 0.379 0.688 0.565- 14 1.62 10 1.64
52 0.166 0.762 0.106- 105 0.97 11 1.67
53 0.144 0.778 0.412- 12 1.62 8 1.62
54 0.422 0.992 0.268- 2 1.63 13 1.63
55 0.377 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- 14 1.62 26 1.62
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.187 0.863 0.520- 12 1.63 14 1.63
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 0.785 0.200 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 0.427 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 0.651- 17 1.65 30 1.67
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.151 0.662- 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 0.840 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 0.693 0.906 0.519- 28 1.64 26 1.66
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.669 0.580 0.647- 24 1.63 31 1.64
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.423 0.587 0.680- 31 1.65 10 1.68
95 0.568 0.344 0.691- 30 1.62 31 1.65
96 0.540 0.264 0.581- 110 0.98 30 1.66
97 0.828 0.778 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.175 0.642 0.630- 114 0.97 10 1.63
100 0.631 0.532 0.762- 115 0.98 31 1.67
101 0.377 0.683 0.796- 116 0.96 117 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 0.615 0.225 0.558- 96 0.98
111 0.082 0.012 0.619- 45 0.98
112 0.767 0.856 0.694- 97 0.97
113 0.150 0.271 0.676- 98 0.98
114 0.126 0.611 0.664- 99 0.97
115 0.730 0.533 0.769- 100 0.98
116 0.461 0.633 0.797- 101 0.96
117 0.363 0.686 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
0.302424890 0.087802740 0.608652480
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345103420 0.345455050 0.536232410
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.331668270 0.589701710 0.618596230
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.345969850 0.838582920 0.539169680
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814489160 0.121186730 0.616712670
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.838658740 0.352511070 0.535790960
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.817920370 0.655605190 0.650344510
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.841666940 0.855397280 0.544437810
0.965117510 0.386041070 0.651028540
0.543188670 0.215281940 0.648492440
0.568911610 0.512685000 0.696319260
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299438050 0.186080980 0.551950390
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.358845020 0.436293070 0.594836100
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.198677300 0.407091010 0.513305100
0.267386660 0.070075480 0.356091680
0.151783970 0.069262810 0.637737460
0.014060210 0.144516440 0.335923740
0.897103120 0.229463800 0.658492030
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.379173680 0.687540950 0.564947710
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376929980 0.944700120 0.591198460
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.186997460 0.862981900 0.519550080
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.920053670 0.535521220 0.679764980
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785201530 0.200479060 0.556096940
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.923945670 0.427283960 0.585740880
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706036360 0.435225310 0.514374890
0.758857240 0.097326340 0.359627710
0.668015430 0.097866490 0.650581530
0.508313220 0.185781620 0.337721450
0.392959740 0.150890250 0.661806950
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.839823760 0.717783440 0.584962170
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.886901670 0.977845620 0.593628120
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693209280 0.905852560 0.519089810
0.776272950 0.621851440 0.359577360
0.668959530 0.579797000 0.647403840
0.520238550 0.681272050 0.334016810
0.422528930 0.587153850 0.679736000
0.567998890 0.344412370 0.690550720
0.539923960 0.264407230 0.580855320
0.828076700 0.777556080 0.698392980
0.121179770 0.366742300 0.673950680
0.174752310 0.642415640 0.629721110
0.631041860 0.531661350 0.762075130
0.377022960 0.683196320 0.795762840
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
0.615272670 0.225008460 0.558240340
0.081855340 0.012404880 0.619493720
0.766849460 0.855852490 0.694426820
0.149920580 0.270573140 0.675957900
0.125966000 0.610912550 0.663561040
0.730369040 0.532609650 0.769322730
0.461402500 0.633306110 0.796940390
0.363111190 0.686412140 0.754090170
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
0.30242489 0.08780274 0.60865248
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34510342 0.34545505 0.53623241
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33166827 0.58970171 0.61859623
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34596985 0.83858292 0.53916968
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81448916 0.12118673 0.61671267
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83865874 0.35251107 0.53579096
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81792037 0.65560519 0.65034451
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84166694 0.85539728 0.54443781
0.96511751 0.38604107 0.65102854
0.54318867 0.21528194 0.64849244
0.56891161 0.51268500 0.69631926
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29943805 0.18608098 0.55195039
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.35884502 0.43629307 0.59483610
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19867730 0.40709101 0.51330510
0.26738666 0.07007548 0.35609168
0.15178397 0.06926281 0.63773746
0.01406021 0.14451644 0.33592374
0.89710312 0.22946380 0.65849203
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.37917368 0.68754095 0.56494771
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37692998 0.94470012 0.59119846
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18699746 0.86298190 0.51955008
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92005367 0.53552122 0.67976498
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78520153 0.20047906 0.55609694
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92394567 0.42728396 0.58574088
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70603636 0.43522531 0.51437489
0.75885724 0.09732634 0.35962771
0.66801543 0.09786649 0.65058153
0.50831322 0.18578162 0.33772145
0.39295974 0.15089025 0.66180695
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.83982376 0.71778344 0.58496217
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88690167 0.97784562 0.59362812
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69320928 0.90585256 0.51908981
0.77627295 0.62185144 0.35957736
0.66895953 0.57979700 0.64740384
0.52023855 0.68127205 0.33401681
0.42252893 0.58715385 0.67973600
0.56799889 0.34441237 0.69055072
0.53992396 0.26440723 0.58085532
0.82807670 0.77755608 0.69839298
0.12117977 0.36674230 0.67395068
0.17475231 0.64241564 0.62972111
0.63104186 0.53166135 0.76207513
0.37702296 0.68319632 0.79576284
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
0.61527267 0.22500846 0.55824034
0.08185534 0.01240488 0.61949372
0.76684946 0.85585249 0.69442682
0.14992058 0.27057314 0.67595790
0.12596600 0.61091255 0.66356104
0.73036904 0.53260965 0.76932273
0.46140250 0.63330611 0.79694039
0.36311119 0.68641214 0.75409017
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.94692490 0.85557800 14.25931553
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36279816 3.36622455 12.56268131
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.23188176 5.74624217 14.49227453
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.37124093 8.17142032 12.63149473
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93664301 1.18088228 14.44814708
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17215913 3.43498067 12.55233916
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.97007782 6.38842677 15.23606307
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20147200 8.33526482 12.75491479
9.40441386 3.76170772 15.25208831
5.29300422 2.09777611 15.19267337
5.54365678 4.99576670 16.31314480
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91782018 1.81323262 12.93091711
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.49670071 4.25137929 13.93562980
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93597519 3.96682507 12.02554763
2.60550118 0.68283790 8.34240193
1.47903157 0.67491898 14.94070914
0.13700719 1.40821444 7.86991389
8.74165987 2.23596870 15.42694056
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.69478967 6.69961903 13.23541417
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67292634 9.20546027 13.85040834
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82216309 8.40917179 12.17185302
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.96529738 5.21829013 15.92531643
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65125497 1.95353211 13.02806116
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00322227 4.16359164 13.72254990
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.87984422 4.24097469 12.05061032
7.39454778 0.94837900 8.42524291
6.50935611 0.95364240 15.24161590
4.95316668 1.81031556 7.91203006
3.82912545 1.47032288 15.50460145
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.18351146 6.99431153 13.70430653
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64225368 9.52844063 13.90732963
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75485305 8.82691722 12.16106996
7.56425203 6.05951942 8.42406333
6.51855573 5.64972750 15.16716999
5.06937091 6.63853286 7.82523894
4.11725710 5.72141500 15.92463749
5.53476294 3.35606435 16.17800129
5.26119184 2.57646866 13.60809256
8.06904435 7.57675526 16.36172725
1.18081446 3.57365433 15.78910087
1.70284243 6.25990357 14.75290465
6.14907382 5.18067833 17.85365228
3.67383237 6.65728356 18.64287717
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
5.99541378 2.19255444 13.07827605
0.79762463 0.12087712 14.51330063
7.47242653 8.33970054 16.26880932
1.46087411 2.63655126 15.83612537
1.22745301 5.95292738 15.54569571
7.11694964 5.18991886 18.02344674
4.49605361 6.17113739 18.67046444
3.53827163 6.68861954 17.66658319
--------------------------------------------------------------------------------------------------------
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 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1348
Maximum index for augmentation-charges 1358 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4229768E+04 (-0.2386223E+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 = 45823.32645001
-Hartree energ DENC = -75932.02083741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.68994690
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01699243
eigenvalues EBANDS = -1934.27078725
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.76769622 eV
energy without entropy = 4229.78468865 energy(sigma->0) = 4229.77336037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4659884E+04 (-0.4559785E+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 = 45823.32645001
-Hartree energ DENC = -75932.02083741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.68994690
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01149155
eigenvalues EBANDS = -6594.18300148
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.11603403 eV
energy without entropy = -430.12752558 energy(sigma->0) = -430.11986455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129882E+03 (-0.5107779E+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 = 45823.32645001
-Hartree energ DENC = -75932.02083741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.68994690
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01433138
eigenvalues EBANDS = -7107.17406241
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.10425512 eV
energy without entropy = -943.11858651 energy(sigma->0) = -943.10903225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1225787E+02 (-0.1221151E+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 = 45823.32645001
-Hartree energ DENC = -75932.02083741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.68994690
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01402593
eigenvalues EBANDS = -7119.43162711
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.36212528 eV
energy without entropy = -955.37615121 energy(sigma->0) = -955.36680059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4043086E+00 (-0.4037702E+00)
number of electron 559.9999591 magnetization
augmentation part 51.8840188 magnetization
Broyden mixing:
rms(total) = 0.81175E+01 rms(broyden)= 0.81119E+01
rms(prec ) = 0.84295E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45823.32645001
-Hartree energ DENC = -75932.02083741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.68994690
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01394649
eigenvalues EBANDS = -7119.83585631
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.76643392 eV
energy without entropy = -955.78038041 energy(sigma->0) = -955.77108275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080785E+03 (-0.4712411E+02)
number of electron 559.9999664 magnetization
augmentation part 42.2339431 magnetization
Broyden mixing:
rms(total) = 0.37609E+01 rms(broyden)= 0.37586E+01
rms(prec ) = 0.37935E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1334
1.1334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45823.32645001
-Hartree energ DENC = -77236.91899743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.64893997
PAW double counting = 45868.55327588 -45471.89729331
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5767.12910467
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.68796266 eV
energy without entropy = -847.69955855 energy(sigma->0) = -847.69182796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4601172E+00 (-0.1438298E+01)
number of electron 559.9999667 magnetization
augmentation part 41.5590049 magnetization
Broyden mixing:
rms(total) = 0.14607E+01 rms(broyden)= 0.14605E+01
rms(prec ) = 0.14886E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2774
1.2774 1.2774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45823.32645001
-Hartree energ DENC = -77443.68955771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.73639412
PAW double counting = 65454.52335489 -65057.51512363
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5571.33812997
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22784545 eV
energy without entropy = -847.23944129 energy(sigma->0) = -847.23171073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3301482E+00 (-0.9617764E-01)
number of electron 559.9999666 magnetization
augmentation part 41.7706502 magnetization
Broyden mixing:
rms(total) = 0.59449E+00 rms(broyden)= 0.59447E+00
rms(prec ) = 0.61168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5584
1.0861 1.0861 2.5028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45823.32645001
-Hartree energ DENC = -77540.22035594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.70241922
PAW double counting = 75443.18937206 -75046.23549328
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5478.38885612
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89769722 eV
energy without entropy = -846.90929306 energy(sigma->0) = -846.90156250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4121533E-01 (-0.4114635E-01)
number of electron 559.9999666 magnetization
augmentation part 41.6962261 magnetization
Broyden mixing:
rms(total) = 0.85650E-01 rms(broyden)= 0.85606E-01
rms(prec ) = 0.95856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4987
2.5199 1.0367 1.0367 1.4013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45823.32645001
-Hartree energ DENC = -77664.08647163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.61676826
PAW double counting = 83278.92474307 -82882.54052530
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5359.82621312
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85648189 eV
energy without entropy = -846.86807773 energy(sigma->0) = -846.86034717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.7097313E-02 (-0.7083163E-02)
number of electron 559.9999666 magnetization
augmentation part 41.6535459 magnetization
Broyden mixing:
rms(total) = 0.59364E-01 rms(broyden)= 0.59336E-01
rms(prec ) = 0.67291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3848
2.5543 1.6646 1.0264 1.0264 0.6525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45823.32645001
-Hartree energ DENC = -77686.73527899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15522764
PAW double counting = 82835.81541833 -82439.39555379
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5337.75860925
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86357921 eV
energy without entropy = -846.87517505 energy(sigma->0) = -846.86744449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1067076E-03 (-0.6544921E-03)
number of electron 559.9999666 magnetization
augmentation part 41.6667821 magnetization
Broyden mixing:
rms(total) = 0.33528E-01 rms(broyden)= 0.33525E-01
rms(prec ) = 0.42047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4712
2.5064 2.2373 1.0293 1.0293 1.0124 1.0124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45823.32645001
-Hartree energ DENC = -77697.41357280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26339323
PAW double counting = 82625.53554518 -82229.03518418
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5327.26908420
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86368591 eV
energy without entropy = -846.87528176 energy(sigma->0) = -846.86755119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.1446519E-02 (-0.6667793E-03)
number of electron 559.9999666 magnetization
augmentation part 41.6673467 magnetization
Broyden mixing:
rms(total) = 0.11586E-01 rms(broyden)= 0.11574E-01
rms(prec ) = 0.20503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5009
2.9465 2.5204 1.1451 1.1451 0.8997 0.9248 0.9248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45823.32645001
-Hartree energ DENC = -77713.93510737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40175749
PAW double counting = 82308.81912685 -81912.25407927
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5310.95204698
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86513243 eV
energy without entropy = -846.87672828 energy(sigma->0) = -846.86899771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3244639E-02 (-0.4180619E-03)
number of electron 559.9999666 magnetization
augmentation part 41.6724039 magnetization
Broyden mixing:
rms(total) = 0.13198E-01 rms(broyden)= 0.13192E-01
rms(prec ) = 0.17284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5012
3.1039 2.5433 1.1523 1.1523 1.1415 1.1415 0.8875 0.8875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45823.32645001
-Hartree energ DENC = -77726.37153737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47344469
PAW double counting = 82207.98803820 -81811.37501252
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5298.63852692
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86837707 eV
energy without entropy = -846.87997291 energy(sigma->0) = -846.87224235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.3824884E-02 (-0.2781181E-03)
number of electron 559.9999666 magnetization
augmentation part 41.6718665 magnetization
Broyden mixing:
rms(total) = 0.91949E-02 rms(broyden)= 0.91866E-02
rms(prec ) = 0.12063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5937
3.4793 2.4598 2.1537 1.1402 1.1402 0.8922 1.0393 1.0194 1.0194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45823.32645001
-Hartree energ DENC = -77733.53062608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49909358
PAW double counting = 82256.43218889 -81859.81842792
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5291.50964728
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87220195 eV
energy without entropy = -846.88379780 energy(sigma->0) = -846.87606724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4637452E-02 (-0.1179682E-03)
number of electron 559.9999666 magnetization
augmentation part 41.6698480 magnetization
Broyden mixing:
rms(total) = 0.35994E-02 rms(broyden)= 0.35933E-02
rms(prec ) = 0.54010E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7014
4.7231 2.7628 2.4866 1.0781 1.0781 1.0812 1.0812 0.9230 0.9230 0.8772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45823.32645001
-Hartree energ DENC = -77742.03860198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53539101
PAW double counting = 82349.47418139 -81952.86721569
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5283.03581098
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87683941 eV
energy without entropy = -846.88843525 energy(sigma->0) = -846.88070469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2161010E-02 (-0.4061704E-04)
number of electron 559.9999666 magnetization
augmentation part 41.6687449 magnetization
Broyden mixing:
rms(total) = 0.36190E-02 rms(broyden)= 0.36177E-02
rms(prec ) = 0.42990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7128
5.3004 2.8284 2.4715 1.0247 1.0247 1.0324 1.0324 1.1589 1.1589 0.9485
0.8599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45823.32645001
-Hartree energ DENC = -77746.12930829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53947400
PAW double counting = 82367.38604236 -81970.78290865
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.94751667
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87900042 eV
energy without entropy = -846.89059626 energy(sigma->0) = -846.88286570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1056797E-02 (-0.2045570E-04)
number of electron 559.9999666 magnetization
augmentation part 41.6688949 magnetization
Broyden mixing:
rms(total) = 0.24783E-02 rms(broyden)= 0.24765E-02
rms(prec ) = 0.29400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7253
5.6315 2.8307 2.4557 1.3108 1.3108 1.3308 1.0541 1.0541 0.8715 0.8715
0.9908 0.9908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45823.32645001
-Hartree energ DENC = -77747.34551519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53486974
PAW double counting = 82352.86359981 -81956.26138442
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.72684400
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88005721 eV
energy without entropy = -846.89165306 energy(sigma->0) = -846.88392250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2382
total energy-change (2. order) :-0.6940098E-03 (-0.2756791E-05)
number of electron 559.9999666 magnetization
augmentation part 41.6691164 magnetization
Broyden mixing:
rms(total) = 0.13273E-02 rms(broyden)= 0.13270E-02
rms(prec ) = 0.16912E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8698
6.8791 3.2132 2.5487 2.4733 0.9698 0.9698 1.1828 1.1828 1.0488 1.0488
0.8718 0.9591 0.9591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45823.32645001
-Hartree energ DENC = -77748.02479327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53209034
PAW double counting = 82342.43655492 -81945.83513398
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.04468609
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88075122 eV
energy without entropy = -846.89234707 energy(sigma->0) = -846.88461651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.5395300E-03 (-0.4050989E-05)
number of electron 559.9999666 magnetization
augmentation part 41.6694680 magnetization
Broyden mixing:
rms(total) = 0.68134E-03 rms(broyden)= 0.68054E-03
rms(prec ) = 0.82665E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8573
7.1086 3.4075 2.6090 2.4863 1.2279 1.2279 0.9876 0.9876 1.0259 1.0259
0.8694 0.8694 1.0843 1.0843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45823.32645001
-Hartree energ DENC = -77748.73615860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52962000
PAW double counting = 82335.64237835 -81939.04173092
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.33061643
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88129075 eV
energy without entropy = -846.89288660 energy(sigma->0) = -846.88515604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2598
total energy-change (2. order) :-0.9303514E-04 (-0.2941749E-05)
number of electron 559.9999666 magnetization
augmentation part 41.6691919 magnetization
Broyden mixing:
rms(total) = 0.66236E-03 rms(broyden)= 0.66132E-03
rms(prec ) = 0.73674E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8197
7.3600 3.5394 2.8131 2.4780 1.2704 1.2704 0.9824 0.9824 1.1811 1.0480
1.0024 0.9165 0.9165 0.7925 0.7428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45823.32645001
-Hartree energ DENC = -77748.86267852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53215200
PAW double counting = 82336.99177732 -81940.39101118
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.20684025
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88138379 eV
energy without entropy = -846.89297963 energy(sigma->0) = -846.88524907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3686407E-04 (-0.3296510E-06)
number of electron 559.9999666 magnetization
augmentation part 41.6693239 magnetization
Broyden mixing:
rms(total) = 0.58547E-03 rms(broyden)= 0.58543E-03
rms(prec ) = 0.63191E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8286
7.4490 3.7558 2.8313 2.4550 1.6889 1.2457 1.2457 1.0567 1.0567 0.8591
0.8886 0.8886 0.9508 0.9508 0.9676 0.9676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45823.32645001
-Hartree energ DENC = -77748.91101870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53203820
PAW double counting = 82336.40077197 -81939.79891970
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.15950927
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88142065 eV
energy without entropy = -846.89301650 energy(sigma->0) = -846.88528593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2057100E-04 (-0.2136187E-06)
number of electron 559.9999666 magnetization
augmentation part 41.6693719 magnetization
Broyden mixing:
rms(total) = 0.26959E-03 rms(broyden)= 0.26948E-03
rms(prec ) = 0.30209E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8977
7.7821 4.6316 2.9246 2.4973 2.2064 0.9844 0.9844 1.2416 1.2416 0.9733
0.9733 0.8576 0.8576 1.0315 1.0315 1.0212 1.0212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45823.32645001
-Hartree energ DENC = -77748.94946068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53251263
PAW double counting = 82338.60498294 -81942.00252758
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.12216539
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88144122 eV
energy without entropy = -846.89303707 energy(sigma->0) = -846.88530651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8354466E-05 (-0.1717498E-06)
number of electron 559.9999666 magnetization
augmentation part 41.6693719 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45823.32645001
-Hartree energ DENC = -77749.00335827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53319948
PAW double counting = 82339.08923068 -81942.48659163
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.06914668
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88144958 eV
energy without entropy = -846.89304542 energy(sigma->0) = -846.88531486
--------------------------------------------------------------------------------------------------------
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 -90.3048 2 -90.2969 3 -90.2436 4 -89.9460 5 -90.0655
6 -90.2155 7 -90.4262 8 -90.1846 9 -90.2395 10 -90.3449
11 -89.9176 12 -90.4377 13 -90.2028 14 -90.3678 15 -90.4552
16 -90.2777 17 -91.1936 18 -89.9602 19 -90.3951 20 -90.1870
21 -90.4765 22 -90.2424 23 -90.1702 24 -90.6833 25 -89.9385
26 -90.5816 27 -90.1807 28 -91.2017 29 -90.8078 30 -90.6599
31 -90.7024 32 -75.4315 33 -76.3079 34 -76.1474 35 -76.0166
36 -76.4461 37 -76.1224 38 -76.1397 39 -75.9109 40 -76.0543
41 -76.2414 42 -76.0631 43 -75.7233 44 -76.1937 45 -76.3303
46 -76.1932 47 -76.7662 48 -75.4605 49 -75.9763 50 -76.0993
51 -76.1865 52 -76.4121 53 -76.2211 54 -76.1553 55 -76.2329
56 -76.0417 57 -76.3513 58 -76.0424 59 -76.3791 60 -76.1200
61 -76.0723 62 -76.5574 63 -75.4611 64 -76.5104 65 -76.1291
66 -76.9423 67 -76.4988 68 -76.4315 69 -76.1135 70 -76.6085
71 -76.0652 72 -76.3725 73 -76.0496 74 -76.5543 75 -76.2713
76 -76.7905 77 -76.2881 78 -76.3881 79 -75.4869 80 -76.1116
81 -76.0845 82 -76.5184 83 -76.4802 84 -76.2460 85 -76.1560
86 -76.9463 87 -76.0406 88 -76.5364 89 -76.0315 90 -76.4973
91 -76.1783 92 -76.2665 93 -76.1880 94 -76.4404 95 -76.5126
96 -76.5428 97 -76.3346 98 -76.3841 99 -76.1280 100 -76.3826
101 -74.8278 102 -38.9193 103 -40.6549 104 -38.9548 105 -40.6056
106 -38.9340 107 -40.7034 108 -38.9622 109 -40.6814 110 -40.4699
111 -40.3460 112 -40.5761 113 -40.2664 114 -40.2009 115 -40.5504
116 -39.0490 117 -38.7046
E-fermi : -1.3368 XC(G=0): -6.1501 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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263 -3.0303 2.00000
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265 -2.9845 2.00000
266 -2.9726 2.00000
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270 -2.8397 2.00000
271 -2.8063 2.00000
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277 -2.4954 2.00000
278 -2.4716 2.00000
279 -2.4179 2.00000
280 -1.5052 2.00009
281 2.5127 -0.00000
282 3.1392 -0.00000
283 3.6032 -0.00000
284 3.9035 -0.00000
285 4.3463 0.00000
286 4.4722 0.00000
287 4.5031 0.00000
288 4.5509 0.00000
289 4.5907 0.00000
290 4.7953 0.00000
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294 5.1958 0.00000
295 5.2399 0.00000
296 5.2943 0.00000
297 5.3479 0.00000
298 5.3793 0.00000
299 5.4286 0.00000
300 5.4671 0.00000
301 5.5893 0.00000
302 5.6181 0.00000
303 5.7028 0.00000
304 5.7229 0.00000
305 5.8562 0.00000
306 5.8928 0.00000
307 5.9375 0.00000
308 6.0001 0.00000
309 6.0572 0.00000
310 6.1007 0.00000
311 6.1957 0.00000
312 6.2280 0.00000
313 6.2408 0.00000
314 6.2446 0.00000
315 6.3260 0.00000
316 6.3528 0.00000
317 6.3654 0.00000
318 6.4143 0.00000
319 6.4235 0.00000
320 6.4807 0.00000
321 6.5324 0.00000
322 6.5487 0.00000
323 6.5811 0.00000
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325 6.6359 0.00000
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331 6.8076 0.00000
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333 6.8622 0.00000
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335 6.9019 0.00000
336 6.9265 0.00000
337 6.9587 0.00000
338 7.0007 0.00000
339 7.0437 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
19.210 26.806 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.806 37.412 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.200 0.016 0.075 -0.082 -0.008 -0.033
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0.016 -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 57458.79636 57419.82029-69055.47887 -81.40945 409.57656 -157.73428
Hartree 67398.28953 67120.43688-56769.61213 3.04245 446.53463 -105.75699
E(xc) -2610.64804 -2609.16719 -2610.66410 0.59127 -0.13404 -0.40609
Local ************************117922.22143 82.07691 -875.03944 231.42083
n-local -800.44000 -795.59922 -781.89876 -10.84728 -4.99781 1.03730
augment 335.33591 332.20345 329.67184 1.02060 1.69285 1.88326
Kinetic 10529.11499 10478.96101 10437.85509 13.58046 25.31133 26.46452
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.9145900 -24.7152910 -44.3083012 8.0549582 2.9440767 -3.0914644
in kB -13.6230752 -17.8009816 -31.9126834 5.8015163 2.1204466 -2.2266014
external PRESSURE = -21.1122467 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
-----------------------------------------------------------------------------------------------
0.475E+01 0.110E+02 0.733E+02 -.429E+01 -.102E+02 -.732E+02 -.441E+00 -.734E+00 -.493E-01 -.165E-04 -.963E-04 -.280E-03
0.231E+01 0.780E+01 0.231E+03 -.247E+01 -.759E+01 -.231E+03 0.833E-01 -.257E+00 -.308E+00 -.283E-04 -.645E-04 0.144E-03
0.436E+02 0.565E+02 -.457E+03 -.436E+02 -.574E+02 0.457E+03 -.277E-01 0.948E+00 -.409E-01 0.566E-04 -.279E-03 0.394E-03
0.243E+01 -.907E+01 0.508E+03 -.276E+01 0.118E+02 -.509E+03 0.324E+00 -.270E+01 0.146E+01 0.620E-04 0.237E-04 0.172E-03
0.181E+02 0.671E-01 -.769E+02 -.153E+02 0.128E+01 0.775E+02 -.293E+01 -.826E+00 -.123E+01 -.821E-04 -.458E-04 -.454E-03
0.815E+01 0.283E+00 0.375E+03 -.797E+01 -.103E+00 -.375E+03 -.184E+00 -.166E+00 0.292E+00 -.607E-04 -.450E-04 0.359E-03
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0.901E+02 -.465E+02 0.891E+03 -.116E+03 0.421E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.221E-03 -.338E-03 0.137E-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 -.516E-05 -.609E-04 -.156E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.173E-04 -.441E-04 -.539E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.290E-04 -.278E-04 0.141E-04
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.179E-04 0.812E-04 -.130E-03
-.337E+02 0.384E+02 -.274E+02 0.394E+02 -.414E+02 0.230E+02 -.575E+01 0.297E+01 0.438E+01 -.106E-04 -.429E-04 0.173E-04
0.458E+02 0.544E+02 -.962E+02 -.516E+02 -.591E+02 0.928E+02 0.581E+01 0.463E+01 0.337E+01 -.126E-04 -.106E-03 0.584E-04
0.476E+02 -.754E+02 -.145E+03 -.525E+02 0.820E+02 0.145E+03 0.498E+01 -.657E+01 0.528E+00 -.780E-04 -.473E-04 0.138E-03
-.255E+02 0.750E+02 -.163E+03 0.280E+02 -.828E+02 0.163E+03 -.251E+01 0.775E+01 -.512E+00 0.417E-04 -.380E-04 0.259E-03
0.319E+02 -.380E+01 -.201E+03 -.361E+02 0.131E+01 0.207E+03 0.421E+01 0.247E+01 -.668E+01 0.117E-04 0.606E-04 0.322E-03
-.889E+02 -.403E+00 -.159E+03 0.961E+02 0.592E+00 0.160E+03 -.781E+01 -.959E-01 -.165E+01 -.548E-04 0.647E-04 0.124E-03
-.557E+02 0.264E+02 -.125E+03 0.643E+02 -.314E+02 0.126E+03 -.761E+01 0.447E+01 -.479E+00 -.154E-03 0.805E-04 0.121E-03
0.308E+02 -.282E+02 -.597E+02 -.323E+02 0.286E+02 0.525E+02 0.124E+01 -.331E+00 0.779E+01 -.502E-04 0.592E-04 0.281E-03
-----------------------------------------------------------------------------------------------
-.139E+03 -.324E+02 0.960E+02 0.753E-12 0.249E-12 0.556E-11 0.140E+03 0.325E+02 -.960E+02 -.770E-03 0.116E-02 0.240E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.011849 0.072701 0.065833
3.64319 1.18663 7.19093 -0.077930 -0.051755 -0.081520
2.94692 0.85558 14.25932 -0.002932 -0.029883 -0.050858
0.98016 3.85214 3.50165 -0.003238 -0.024782 -0.034235
0.91191 3.70066 10.83196 -0.091300 0.518362 -0.608116
3.42637 3.59238 5.35134 -0.006204 0.013316 -0.088382
3.36280 3.36622 12.56268 0.034814 0.001722 0.060476
1.25716 6.12920 8.94385 -0.108545 -0.240680 0.223232
3.70061 6.06168 7.17946 -0.039139 -0.001281 0.034374
3.23188 5.74624 14.49227 0.160817 -0.130568 0.020431
1.10768 8.70983 3.42919 -0.002925 -0.006182 -0.045085
0.86185 8.51466 10.85531 0.326275 -0.153155 -0.062088
3.50580 8.47334 5.34819 -0.024559 -0.026377 -0.092091
3.37124 8.17142 12.63149 0.043514 -0.062383 0.044851
6.08976 1.66641 9.05526 0.027467 -0.052760 -0.229158
8.47391 0.94253 7.21552 0.075305 -0.035430 -0.115832
7.93664 1.18088 14.44815 -0.033509 -0.007353 0.001323
5.81565 3.57445 3.47499 0.049652 -0.007930 -0.020515
5.84833 4.11701 10.79491 -0.294660 0.857863 -0.215827
8.25403 3.36542 5.37144 0.010990 0.061846 -0.095226
8.17216 3.43498 12.55234 0.039335 0.011719 0.009503
6.16166 6.59339 9.01815 -0.056189 -0.085315 0.101190
8.53625 5.87040 7.14229 0.059325 0.020451 0.014766
7.97008 6.38843 15.23606 -0.060450 -0.008136 -0.093247
5.88685 8.45173 3.45303 0.041204 0.001713 -0.008096
5.75108 8.99104 10.84739 0.345303 -0.636922 0.541396
8.35242 8.26439 5.29994 0.008537 0.013147 -0.117854
8.20147 8.33526 12.75491 0.035216 0.015558 -0.001469
9.40441 3.76171 15.25209 0.060638 0.003563 0.004782
5.29300 2.09778 15.19267 -0.021904 0.091556 -0.029992
5.54366 4.99577 16.31314 0.705700 -0.335998 -0.119239
0.69799 0.14651 2.41642 -0.012729 -0.016978 0.022071
0.79461 0.27824 10.26788 -0.115194 0.000241 -0.057082
2.93808 2.34424 6.28344 0.006114 0.006345 0.037472
2.91782 1.81323 12.93092 -0.018209 0.008446 -0.020020
1.50512 2.61629 2.51596 0.002367 0.038552 0.012540
1.52236 2.69321 9.71735 -0.024996 -0.162119 -0.065948
4.07524 4.76882 6.27120 0.020780 -0.068285 -0.004936
3.49670 4.25138 13.93563 0.071958 -0.101599 0.006411
4.53334 3.00847 4.30796 0.031348 -0.021247 0.013414
4.37021 3.65170 11.25589 -0.533772 -0.673525 1.215833
2.17067 4.24195 4.54961 -0.037702 0.020485 0.021389
1.93598 3.96683 12.02555 0.032619 -0.008943 -0.008547
2.60550 0.68284 8.34240 0.024855 -0.005477 -0.013434
1.47903 0.67492 14.94071 -0.044186 -0.000351 -0.012932
0.13701 1.40821 7.86991 -0.035742 0.027072 -0.023507
8.74166 2.23597 15.42694 -0.022154 0.009249 0.013405
0.49536 5.06854 2.56549 -0.006099 -0.017713 0.025131
0.69133 5.13438 10.09884 -0.286616 0.176350 -0.483747
3.00486 7.23003 6.27931 -0.013751 0.048585 -0.004644
3.69479 6.69962 13.23541 0.186767 0.078147 0.183650
1.61609 7.42942 2.49391 0.004174 0.004802 0.024026
1.40408 7.58213 9.65039 -0.028714 0.138953 0.056898
4.11017 9.66701 6.28089 0.019980 -0.023910 0.026453
3.67293 9.20546 13.85041 0.000198 -0.004187 -0.011343
4.64460 7.88531 4.34328 0.011383 0.003511 0.035457
4.28641 8.47814 11.32577 0.105597 -0.051178 -0.009975
2.27596 9.10900 4.49739 -0.012590 0.024270 0.036759
1.82216 8.40917 12.17185 0.056326 -0.058220 -0.006509
2.70045 5.62431 8.39224 0.063725 0.021308 -0.066369
0.28041 6.25708 7.65577 -0.011314 0.065724 -0.075848
8.96530 5.21829 15.92532 -0.074543 0.041171 -0.010753
5.43753 9.62382 2.44379 0.010493 -0.012340 0.015675
5.60880 0.78033 10.33861 0.067667 -0.054636 0.247815
7.96584 1.89758 6.00423 -0.026459 0.023144 0.042434
7.65125 1.95353 13.02806 0.024277 0.016085 -0.003030
6.33914 2.30596 2.53196 -0.011818 0.024926 0.009161
6.42018 3.16217 9.60558 0.084729 -0.051460 0.201439
8.56655 4.33340 6.63840 -0.011366 -0.086146 -0.029691
9.00322 4.16359 13.72255 0.029804 0.018935 0.030227
9.50238 3.20729 4.35038 0.049352 -0.032683 0.004783
9.22310 3.17975 11.40751 1.056927 -0.333153 -1.721898
6.98005 3.94776 4.55312 -0.041773 0.012106 0.017179
6.87984 4.24097 12.05061 0.036058 -0.002907 -0.006851
7.39455 0.94838 8.42524 -0.094307 0.025594 0.085397
6.50936 0.95364 15.24162 -0.065953 0.044480 -0.024796
4.95317 1.81032 7.91203 0.078602 0.017188 0.093541
3.82913 1.47032 15.50460 0.080847 -0.006626 -0.017997
5.40081 4.76328 2.47208 -0.007553 -0.003356 -0.005434
5.72889 5.64051 10.25825 -0.191467 0.060624 -0.333791
8.05086 6.77733 5.88571 -0.033336 0.039161 0.009017
8.18351 6.99431 13.70431 0.128217 -0.011277 0.055108
6.37924 7.16884 2.51406 0.010869 0.018687 0.016860
6.31915 8.09314 9.62248 -0.012245 0.125861 -0.044749
8.66875 9.20291 6.59193 0.011076 -0.022534 0.023501
8.64225 9.52844 13.90733 0.036894 0.005095 -0.018343
9.59971 8.13111 4.27945 0.060737 -0.028048 0.022652
9.12757 8.07245 11.38136 -0.734439 0.421051 1.653199
7.08244 8.86113 4.48485 -0.050625 0.037704 0.003241
6.75485 8.82692 12.16107 0.040978 -0.003939 0.003146
7.56425 6.05952 8.42406 -0.023348 -0.006287 -0.000061
6.51856 5.64973 15.16717 0.089437 -0.050913 0.092429
5.06937 6.63853 7.82524 0.011492 0.021486 -0.041964
4.11726 5.72142 15.92464 -0.319017 0.103555 0.078127
5.53476 3.35606 16.17800 0.001891 0.023735 -0.140554
5.26119 2.57647 13.60809 0.007619 -0.109281 0.006699
8.06904 7.57676 16.36173 -0.045166 -0.064940 -0.062894
1.18081 3.57365 15.78910 -0.000325 -0.027730 -0.020568
1.70284 6.25990 14.75290 0.240196 0.036458 0.320573
6.14907 5.18068 17.85365 -0.500622 0.462520 -0.414756
3.67383 6.65728 18.64288 -0.889902 0.525900 -0.657055
1.00570 1.09031 2.51267 0.003008 -0.016392 -0.014124
1.94674 2.90037 1.69924 0.007409 -0.015704 -0.005815
0.93543 5.96285 2.56643 0.010077 0.011246 -0.012396
2.04724 7.67811 1.65985 0.000197 -0.016594 0.001533
5.77267 0.81621 2.53088 0.002745 -0.015366 -0.028727
6.71537 2.57148 1.67677 -0.000161 -0.012316 0.001867
5.77530 5.68547 2.53725 0.013182 0.018333 -0.012217
6.76885 7.42156 1.66092 0.003427 -0.019728 0.003057
5.99541 2.19255 13.07828 -0.002344 -0.007464 -0.047538
0.79762 0.12088 14.51330 -0.042490 -0.016717 -0.004357
7.47243 8.33970 16.26881 0.043179 -0.033245 0.012694
1.46087 2.63655 15.83613 0.014254 0.001243 0.004415
1.22745 5.95293 15.54570 0.059577 -0.015797 0.086407
7.11695 5.18992 18.02345 -0.603239 0.092805 -0.304881
4.49605 6.17114 18.67046 1.044071 -0.515267 0.465420
3.53827 6.68862 17.66658 -0.223669 0.118814 0.498250
-----------------------------------------------------------------------------------
total drift: 0.098103 0.088342 0.054884
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.8814495784 eV
energy without entropy= -846.8930454235 energy(sigma->0) = -846.88531486
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.502 2.120
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.619 0.953 0.479 2.052
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.516 2.117
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.512 2.116
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.941 0.465 2.024
25 0.629 0.982 0.500 2.112
26 0.616 0.967 0.502 2.085
27 0.617 0.981 0.518 2.116
28 0.601 0.900 0.439 1.940
29 0.624 0.958 0.476 2.057
30 0.627 0.974 0.491 2.092
31 0.617 0.944 0.470 2.031
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 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 3.003 0.006 4.244
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 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.240 2.971 0.010 4.220
46 1.230 3.005 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 1.235 2.986 0.006 4.226
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 2.987 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 2.999 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.231
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.948 0.006 4.195
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 2.953 0.007 4.200
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.221
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 2.973 0.005 4.207
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 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.230 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.241 2.981 0.006 4.228
93 1.231 3.007 0.005 4.242
94 1.234 2.962 0.005 4.202
95 1.233 2.990 0.005 4.228
96 1.245 2.983 0.010 4.238
97 1.244 2.952 0.011 4.207
98 1.245 2.958 0.011 4.214
99 1.244 2.958 0.010 4.213
100 1.235 2.954 0.009 4.198
101 1.253 2.936 0.016 4.205
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 0.153 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 0.147 0.005 0.000 0.152
116 0.162 0.006 0.000 0.169
117 0.153 0.005 0.000 0.159
--------------------------------------------------
tot 108.12 239.25 16.08 363.45
total amount of memory used by VASP MPI-rank0 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. 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): 1023.260
User time (sec): 836.712
System time (sec): 186.548
Elapsed time (sec): 1024.879
Maximum memory used (kb): 942732.
Average memory used (kb): N/A
Minor page faults: 307578
Major page faults: 0
Voluntary context switches: 23432