./iterations/neb0_image02_iter12_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 2025.06.30 23:12:46
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 0.303 0.088 0.609- 55 1.63 45 1.63 35 1.64 78 1.64
4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.094 0.380 0.462- 43 1.59 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 1.65 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 0.329 0.590 0.618- 39 1.62 99 1.64 51 1.64 94 1.69
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- 57 1.62 55 1.63 51 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 0.352 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 1.62 97 1.63 82 1.66 62 1.68
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.855 0.545- 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 0.544 0.215 0.648- 95 1.62 78 1.62 96 1.65 76 1.66
31 0.565 0.513 0.696- 94 1.63 92 1.65 95 1.66 100 1.69
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 1.65
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 1.59 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 0.659- 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 0.379 0.687 0.564- 14 1.63 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- 14 1.63 3 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 0.519- 14 1.63 12 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 0.919 0.535 0.680- 29 1.66 24 1.68
63 0.558 0.988 0.104- 106 1.00 25 1.61
64 0.576 0.080 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.201 0.556- 21 1.64 17 1.64
67 0.651 0.237 0.108- 107 0.97 18 1.67
68 0.659 0.325 0.410- 15 1.63 19 1.63
69 0.879 0.445 0.283- 23 1.62 20 1.62
70 0.924 0.427 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 0.099 0.651- 17 1.65 30 1.66
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.152 0.662- 30 1.62 3 1.64
79 0.554 0.489 0.106- 108 1.00 18 1.61
80 0.588 0.579 0.438- 19 1.62 22 1.62
81 0.826 0.696 0.251- 23 1.62 27 1.63
82 0.840 0.717 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 0.581 0.648- 24 1.62 31 1.65
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.421 0.589 0.679- 31 1.63 10 1.69
95 0.570 0.344 0.691- 30 1.62 31 1.66
96 0.540 0.264 0.581- 110 0.98 30 1.65
97 0.828 0.777 0.698- 112 0.97 24 1.63
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.171 0.643 0.629- 114 0.98 10 1.64
100 0.632 0.531 0.762- 115 0.99 31 1.69
101 0.379 0.682 0.794- 116 0.94 117 1.00
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 0.620- 45 0.98
112 0.767 0.856 0.694- 97 0.97
113 0.150 0.271 0.676- 98 0.98
114 0.127 0.610 0.664- 99 0.98
115 0.730 0.533 0.771- 100 0.99
116 0.461 0.635 0.801- 101 0.94
117 0.350 0.693 0.753- 101 1.00
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
0.302818420 0.088020790 0.608797950
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.344946040 0.345078700 0.536048900
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.329181840 0.590063790 0.617887380
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.345770810 0.839285530 0.539041940
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814307030 0.121089950 0.616776130
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.838809400 0.352459020 0.535854920
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.817808040 0.655647630 0.650402390
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.841657580 0.855103580 0.544511080
0.964960780 0.385994020 0.651088890
0.543509990 0.215381450 0.648398120
0.564554440 0.513433950 0.695637370
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299034570 0.186235230 0.552005980
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.358967420 0.436472830 0.594696740
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.198803800 0.407121740 0.513218890
0.267386660 0.070075480 0.356091680
0.152157450 0.068932030 0.637784090
0.014060210 0.144516440 0.335923740
0.897331560 0.229143350 0.658508220
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.378833830 0.687282950 0.564356820
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.377105200 0.944761260 0.591181120
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187014110 0.862917700 0.519477160
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.918969310 0.535184280 0.679533570
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785234370 0.200521900 0.556116420
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924112100 0.427012860 0.585750480
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706076030 0.435114400 0.514391610
0.758857240 0.097326340 0.359627710
0.667948770 0.098678490 0.650602130
0.508313220 0.185781620 0.337721450
0.393246800 0.151737700 0.661759830
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.839572470 0.717482360 0.585005600
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.886866890 0.977590070 0.593647890
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693299940 0.905728340 0.519077880
0.776272950 0.621851440 0.359577360
0.669361270 0.580522100 0.648037100
0.520238550 0.681272050 0.334016810
0.420508160 0.589485920 0.679423300
0.569675000 0.343615850 0.690917830
0.539865970 0.264098310 0.580848260
0.827606340 0.777198170 0.698268500
0.121058750 0.366866450 0.674102820
0.171283350 0.642751140 0.628997530
0.631843260 0.531417430 0.761821520
0.378782820 0.682276200 0.794081940
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
0.615032310 0.224701310 0.558220920
0.082030570 0.012127720 0.619546300
0.766644370 0.855501880 0.694305640
0.149952820 0.270836410 0.676092350
0.126770850 0.610422670 0.663930900
0.730455570 0.533420360 0.771301820
0.461227300 0.634546400 0.800960020
0.349916940 0.693415570 0.753389340
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
0.30281842 0.08802079 0.60879795
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34494604 0.34507870 0.53604890
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.32918184 0.59006379 0.61788738
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34577081 0.83928553 0.53904194
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81430703 0.12108995 0.61677613
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83880940 0.35245902 0.53585492
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81780804 0.65564763 0.65040239
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84165758 0.85510358 0.54451108
0.96496078 0.38599402 0.65108889
0.54350999 0.21538145 0.64839812
0.56455444 0.51343395 0.69563737
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29903457 0.18623523 0.55200598
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.35896742 0.43647283 0.59469674
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19880380 0.40712174 0.51321889
0.26738666 0.07007548 0.35609168
0.15215745 0.06893203 0.63778409
0.01406021 0.14451644 0.33592374
0.89733156 0.22914335 0.65850822
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.37883383 0.68728295 0.56435682
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37710520 0.94476126 0.59118112
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18701411 0.86291770 0.51947716
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.91896931 0.53518428 0.67953357
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78523437 0.20052190 0.55611642
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92411210 0.42701286 0.58575048
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70607603 0.43511440 0.51439161
0.75885724 0.09732634 0.35962771
0.66794877 0.09867849 0.65060213
0.50831322 0.18578162 0.33772145
0.39324680 0.15173770 0.66175983
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.83957247 0.71748236 0.58500560
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88686689 0.97759007 0.59364789
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69329994 0.90572834 0.51907788
0.77627295 0.62185144 0.35957736
0.66936127 0.58052210 0.64803710
0.52023855 0.68127205 0.33401681
0.42050816 0.58948592 0.67942330
0.56967500 0.34361585 0.69091783
0.53986597 0.26409831 0.58084826
0.82760634 0.77719817 0.69826850
0.12105875 0.36686645 0.67410282
0.17128335 0.64275114 0.62899753
0.63184326 0.53141743 0.76182152
0.37878282 0.68227620 0.79408194
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
0.61503231 0.22470131 0.55822092
0.08203057 0.01212772 0.61954630
0.76664437 0.85550188 0.69430564
0.14995282 0.27083641 0.67609235
0.12677085 0.61042267 0.66393090
0.73045557 0.53342036 0.77130182
0.46122730 0.63454640 0.80096002
0.34991694 0.69341557 0.75338934
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.95075959 0.85770274 14.26272356
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36126460 3.36255728 12.55838209
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.20765319 5.74977039 14.47566781
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.36930142 8.17826678 12.62850208
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93486828 1.17993922 14.44963381
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17362721 3.43447348 12.55383759
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.96898324 6.38884031 15.23741906
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20138079 8.33240292 12.75663134
9.40288663 3.76124925 15.25350217
5.29613527 2.09874577 15.19046367
5.50119912 5.00306471 16.29716970
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91388854 1.81473568 12.93221946
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.49789341 4.25313093 13.93236492
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93720784 3.96712451 12.02352792
2.60550118 0.68283790 8.34240193
1.48267088 0.67169576 14.94180157
0.13700719 1.40821444 7.86991389
8.74388587 2.23284613 15.42731986
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.69147807 6.69710500 13.22157098
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67463374 9.20605604 13.85000210
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82232533 8.40854620 12.17014467
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.95473103 5.21500688 15.91989503
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65157498 1.95394956 13.02851753
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00484402 4.16094995 13.72277481
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88023078 4.23989395 12.05100203
7.39454778 0.94837900 8.42524291
6.50870656 0.96155478 15.24209851
4.95316668 1.81031556 7.91203006
3.83192266 1.47858070 15.50349753
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.18106281 6.99137771 13.70532400
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64191477 9.52595047 13.90779280
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75573647 8.82570678 12.16079047
7.56425203 6.05951942 8.42406333
6.52247041 5.65679311 15.18200581
5.06937091 6.63853286 7.82523894
4.09756607 5.74413944 15.91731166
5.55109550 3.34830280 16.18660183
5.26062677 2.57345844 13.60792716
8.06446101 7.57326767 16.35881097
1.17963520 3.57486409 15.79266515
1.66903977 6.26317279 14.73595285
6.15688292 5.17830149 17.84771079
3.69098101 6.64831762 18.60349758
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
5.99307164 2.18956147 13.07782108
0.79933212 0.11817638 14.51453246
7.47042807 8.33628408 16.26597036
1.46118826 2.63911665 15.83927523
1.23529573 5.94815383 15.55436067
7.11779282 5.19781868 18.06981222
4.49434640 6.18322318 18.76463504
3.40970264 6.75686321 17.65016437
--------------------------------------------------------------------------------------------------------
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 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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 1345
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) : 0.4228439E+04 (-0.2386115E+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 = 45855.43845457
-Hartree energ DENC = -75965.37164780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.57679222
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.02073852
eigenvalues EBANDS = -1934.24388275
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.43889413 eV
energy without entropy = 4228.45963265 energy(sigma->0) = 4228.44580697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4660214E+04 (-0.4560242E+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 = 45855.43845457
-Hartree energ DENC = -75965.37164780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.57679222
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01262484
eigenvalues EBANDS = -6594.49160153
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.77546129 eV
energy without entropy = -431.78808613 energy(sigma->0) = -431.77966957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5113368E+03 (-0.5091482E+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 = 45855.43845457
-Hartree energ DENC = -75965.37164780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.57679222
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01726720
eigenvalues EBANDS = -7105.83304954
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.11226695 eV
energy without entropy = -943.12953415 energy(sigma->0) = -943.11802268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1216780E+02 (-0.1212281E+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 = 45855.43845457
-Hartree energ DENC = -75965.37164780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.57679222
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01705028
eigenvalues EBANDS = -7118.00063339
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.28006772 eV
energy without entropy = -955.29711800 energy(sigma->0) = -955.28575115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4002033E+00 (-0.3996742E+00)
number of electron 559.9999568 magnetization
augmentation part 51.9013189 magnetization
Broyden mixing:
rms(total) = 0.81189E+01 rms(broyden)= 0.81133E+01
rms(prec ) = 0.84312E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.43845457
-Hartree energ DENC = -75965.37164780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.57679222
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01691746
eigenvalues EBANDS = -7118.40070385
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.68027100 eV
energy without entropy = -955.69718845 energy(sigma->0) = -955.68591015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1082394E+03 (-0.4718936E+02)
number of electron 559.9999642 magnetization
augmentation part 42.2475660 magnetization
Broyden mixing:
rms(total) = 0.37590E+01 rms(broyden)= 0.37567E+01
rms(prec ) = 0.37918E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1330
1.1330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.43845457
-Hartree energ DENC = -77271.68315731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.57034992
PAW double counting = 45863.70820280 -45467.08793082
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5764.11553975
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.44085375 eV
energy without entropy = -847.45244960 energy(sigma->0) = -847.44471903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4670946E+00 (-0.1441333E+01)
number of electron 559.9999646 magnetization
augmentation part 41.5717523 magnetization
Broyden mixing:
rms(total) = 0.14612E+01 rms(broyden)= 0.14610E+01
rms(prec ) = 0.14892E+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 = 45855.43845457
-Hartree energ DENC = -77478.69822237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.64932593
PAW double counting = 65429.29066239 -65032.33785818
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5568.04488835
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97375918 eV
energy without entropy = -846.98535502 energy(sigma->0) = -846.97762446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3277886E+00 (-0.9621017E-01)
number of electron 559.9999644 magnetization
augmentation part 41.7825713 magnetization
Broyden mixing:
rms(total) = 0.59466E+00 rms(broyden)= 0.59465E+00
rms(prec ) = 0.61186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5573
1.0858 1.0858 2.5005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.43845457
-Hartree energ DENC = -77575.53897013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.60945793
PAW double counting = 75417.74332585 -75020.85398757
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5474.77301807
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64597059 eV
energy without entropy = -846.65756643 energy(sigma->0) = -846.64983587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.3953340E-01 (-0.4119758E-01)
number of electron 559.9999645 magnetization
augmentation part 41.7084239 magnetization
Broyden mixing:
rms(total) = 0.85725E-01 rms(broyden)= 0.85682E-01
rms(prec ) = 0.95965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4968
2.5216 1.0356 1.0356 1.3944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.43845457
-Hartree energ DENC = -77699.64997748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.50770845
PAW double counting = 83241.30301063 -82844.98745146
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5355.94694874
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60643719 eV
energy without entropy = -846.61803303 energy(sigma->0) = -846.61030247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.6787757E-02 (-0.6782989E-02)
number of electron 559.9999645 magnetization
augmentation part 41.6667609 magnetization
Broyden mixing:
rms(total) = 0.58811E-01 rms(broyden)= 0.58783E-01
rms(prec ) = 0.66847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3872
2.5574 1.6548 1.0227 1.0227 0.6785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.43845457
-Hartree energ DENC = -77722.64518470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.05521269
PAW double counting = 82814.98851659 -82418.63910987
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5333.53988106
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61322494 eV
energy without entropy = -846.62482079 energy(sigma->0) = -846.61709022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.9774310E-05 (-0.6352514E-03)
number of electron 559.9999645 magnetization
augmentation part 41.6796768 magnetization
Broyden mixing:
rms(total) = 0.32764E-01 rms(broyden)= 0.32761E-01
rms(prec ) = 0.41433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4771
2.5055 2.2645 1.0288 1.0288 1.0177 1.0177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.43845457
-Hartree energ DENC = -77733.71510088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16679036
PAW double counting = 82600.68364170 -82204.25317025
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5322.66259750
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61321517 eV
energy without entropy = -846.62481101 energy(sigma->0) = -846.61708045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1360979E-02 (-0.6695870E-03)
number of electron 559.9999645 magnetization
augmentation part 41.6802046 magnetization
Broyden mixing:
rms(total) = 0.11410E-01 rms(broyden)= 0.11398E-01
rms(prec ) = 0.20373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5036
2.9486 2.5179 1.1463 1.1463 0.9098 0.9282 0.9282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.43845457
-Hartree energ DENC = -77750.71765870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30805767
PAW double counting = 82275.61673587 -81879.12030164
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5305.86863076
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61457615 eV
energy without entropy = -846.62617199 energy(sigma->0) = -846.61844143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.3024321E-02 (-0.4045811E-03)
number of electron 559.9999645 magnetization
augmentation part 41.6851812 magnetization
Broyden mixing:
rms(total) = 0.13059E-01 rms(broyden)= 0.13054E-01
rms(prec ) = 0.17207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4993
3.0997 2.5420 1.1425 1.1425 1.1460 1.1460 0.8879 0.8879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.43845457
-Hartree energ DENC = -77763.22246101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38040416
PAW double counting = 82181.96443791 -81785.42234837
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5293.48485457
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61760047 eV
energy without entropy = -846.62919631 energy(sigma->0) = -846.62146575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3601236E-02 (-0.2519952E-03)
number of electron 559.9999645 magnetization
augmentation part 41.6840453 magnetization
Broyden mixing:
rms(total) = 0.90455E-02 rms(broyden)= 0.90376E-02
rms(prec ) = 0.11983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6029
3.5035 2.4274 2.2530 1.1327 1.1327 0.9079 1.0368 1.0163 1.0163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.43845457
-Hartree energ DENC = -77770.55591251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40848550
PAW double counting = 82229.23261176 -81832.69132310
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5286.18228477
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62120170 eV
energy without entropy = -846.63279755 energy(sigma->0) = -846.62506699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4676679E-02 (-0.1172756E-03)
number of electron 559.9999645 magnetization
augmentation part 41.6825850 magnetization
Broyden mixing:
rms(total) = 0.36184E-02 rms(broyden)= 0.36124E-02
rms(prec ) = 0.53410E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7124
4.7916 2.7820 2.4827 1.0721 1.0721 1.0923 1.0923 0.8849 0.9269 0.9269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.43845457
-Hartree energ DENC = -77779.55377806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44332519
PAW double counting = 82325.08398731 -81928.54804619
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.21858805
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62587838 eV
energy without entropy = -846.63747423 energy(sigma->0) = -846.62974367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.2062737E-02 (-0.4177204E-04)
number of electron 559.9999645 magnetization
augmentation part 41.6812270 magnetization
Broyden mixing:
rms(total) = 0.35780E-02 rms(broyden)= 0.35766E-02
rms(prec ) = 0.42315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7053
5.2936 2.8165 2.4671 1.0130 1.0130 1.0217 1.0217 1.1502 1.1502 0.8547
0.9570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.43845457
-Hartree energ DENC = -77783.62665837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44898436
PAW double counting = 82338.62461716 -81942.09328993
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5273.14881576
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62794112 eV
energy without entropy = -846.63953697 energy(sigma->0) = -846.63180640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.9658841E-03 (-0.1712800E-04)
number of electron 559.9999645 magnetization
augmentation part 41.6813788 magnetization
Broyden mixing:
rms(total) = 0.23488E-02 rms(broyden)= 0.23474E-02
rms(prec ) = 0.28281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7309
5.6426 2.8173 2.4576 1.3523 1.3523 1.2911 1.0475 1.0475 0.8937 0.8937
0.9878 0.9878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.43845457
-Hartree energ DENC = -77784.70055588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44486200
PAW double counting = 82323.39161678 -81926.86086877
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5272.07118255
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62890700 eV
energy without entropy = -846.64050285 energy(sigma->0) = -846.63277229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2346
total energy-change (2. order) :-0.7305393E-03 (-0.2781245E-05)
number of electron 559.9999645 magnetization
augmentation part 41.6815922 magnetization
Broyden mixing:
rms(total) = 0.11922E-02 rms(broyden)= 0.11919E-02
rms(prec ) = 0.15658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8721
6.9414 3.2300 2.5453 2.4466 0.9672 0.9672 1.1684 1.1684 0.8690 1.0431
1.0431 0.9738 0.9738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.43845457
-Hartree energ DENC = -77785.42948183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44186698
PAW double counting = 82313.36200679 -81916.83215426
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5271.33909664
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62963754 eV
energy without entropy = -846.64123339 energy(sigma->0) = -846.63350283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2589
total energy-change (2. order) :-0.5077873E-03 (-0.3581300E-05)
number of electron 559.9999645 magnetization
augmentation part 41.6819248 magnetization
Broyden mixing:
rms(total) = 0.65679E-03 rms(broyden)= 0.65613E-03
rms(prec ) = 0.80640E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8689
7.1201 3.4050 2.6258 2.4750 1.2690 1.2690 0.9845 0.9845 1.0353 1.0353
0.8859 0.8859 1.1183 1.0706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.43845457
-Hartree energ DENC = -77786.09947390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43900354
PAW double counting = 82307.15832253 -81910.62920566
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5270.66601326
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63014533 eV
energy without entropy = -846.64174118 energy(sigma->0) = -846.63401061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.1043632E-03 (-0.3062360E-05)
number of electron 559.9999645 magnetization
augmentation part 41.6816973 magnetization
Broyden mixing:
rms(total) = 0.66924E-03 rms(broyden)= 0.66817E-03
rms(prec ) = 0.73792E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8288
7.3971 3.5372 2.8095 2.4727 1.2551 1.2551 0.9817 0.9817 1.1353 1.1353
0.9680 0.8445 0.8445 0.9071 0.9071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.43845457
-Hartree energ DENC = -77786.22480098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44170381
PAW double counting = 82308.16205882 -81911.63260957
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5270.54382319
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63024969 eV
energy without entropy = -846.64184554 energy(sigma->0) = -846.63411498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2989831E-04 (-0.3574235E-06)
number of electron 559.9999645 magnetization
augmentation part 41.6818489 magnetization
Broyden mixing:
rms(total) = 0.58142E-03 rms(broyden)= 0.58138E-03
rms(prec ) = 0.62502E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8142
7.3746 3.6712 2.8200 2.4539 1.4602 1.3255 1.3255 1.0474 1.0474 0.8609
0.9148 0.9148 0.9875 0.9875 0.9176 0.9176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.43845457
-Hartree energ DENC = -77786.26452566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44125757
PAW double counting = 82307.50325292 -81910.97283616
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5270.50464969
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63027959 eV
energy without entropy = -846.64187544 energy(sigma->0) = -846.63414488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1747433E-04 (-0.1802011E-06)
number of electron 559.9999645 magnetization
augmentation part 41.6818551 magnetization
Broyden mixing:
rms(total) = 0.28311E-03 rms(broyden)= 0.28301E-03
rms(prec ) = 0.31628E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9103
7.8470 4.6604 2.9422 2.4919 2.2183 1.2648 1.2648 0.9928 0.9928 0.9817
0.9817 1.0100 1.0100 1.0801 0.9787 0.8786 0.8786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.43845457
-Hartree energ DENC = -77786.28936165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44189967
PAW double counting = 82309.29573842 -81912.76491640
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5270.48087852
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63029707 eV
energy without entropy = -846.64189291 energy(sigma->0) = -846.63416235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1012025E-04 (-0.1592161E-06)
number of electron 559.9999645 magnetization
augmentation part 41.6818321 magnetization
Broyden mixing:
rms(total) = 0.99017E-04 rms(broyden)= 0.98794E-04
rms(prec ) = 0.12049E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9097
7.9865 4.8087 2.8581 2.4355 2.4355 0.9953 0.9953 1.0258 1.0258 1.3645
1.2892 1.2892 1.0793 1.0793 0.9135 0.9135 0.8740 1.0049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.43845457
-Hartree energ DENC = -77786.34946213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44252952
PAW double counting = 82309.95381432 -81913.42268291
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5270.42172741
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63030719 eV
energy without entropy = -846.64190303 energy(sigma->0) = -846.63417247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2268374E-05 (-0.6752807E-07)
number of electron 559.9999645 magnetization
augmentation part 41.6818321 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45855.43845457
-Hartree energ DENC = -77786.37518266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44273386
PAW double counting = 82310.30255179 -81913.77158113
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5270.39605274
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63030946 eV
energy without entropy = -846.64190530 energy(sigma->0) = -846.63417474
--------------------------------------------------------------------------------------------------------
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 -90.3060 2 -90.2998 3 -90.2627 4 -89.9528 5 -90.0649
6 -90.2202 7 -90.4369 8 -90.1840 9 -90.2415 10 -90.4104
11 -89.9246 12 -90.4350 13 -90.2076 14 -90.3713 15 -90.4545
16 -90.2795 17 -91.1728 18 -89.9673 19 -90.3905 20 -90.1911
21 -90.4458 22 -90.2403 23 -90.1715 24 -90.5570 25 -89.9457
26 -90.5799 27 -90.1850 28 -91.1746 29 -90.7684 30 -90.6061
31 -90.6914 32 -75.4394 33 -76.3070 34 -76.1512 35 -76.0367
36 -76.4540 37 -76.1244 38 -76.1431 39 -75.9350 40 -76.0602
41 -76.2502 42 -76.0688 43 -75.7416 44 -76.1965 45 -76.3287
46 -76.1945 47 -76.7219 48 -75.4686 49 -75.9741 50 -76.1027
51 -76.1942 52 -76.4207 53 -76.2194 54 -76.1591 55 -76.2641
56 -76.0477 57 -76.3605 58 -76.0483 59 -76.3993 60 -76.1209
61 -76.0730 62 -76.4684 63 -75.4693 64 -76.5107 65 -76.1322
66 -76.9122 67 -76.5065 68 -76.4270 69 -76.1160 70 -76.5686
71 -76.0706 72 -76.3580 73 -76.0551 74 -76.5276 75 -76.2710
76 -76.7862 77 -76.2896 78 -76.4009 79 -75.4955 80 -76.1073
81 -76.0876 82 -76.4689 83 -76.4890 84 -76.2427 85 -76.1588
86 -76.9215 87 -76.0463 88 -76.5187 89 -76.0372 90 -76.4773
91 -76.1773 92 -76.1039 93 -76.1883 94 -76.4953 95 -76.4235
96 -76.5444 97 -76.2599 98 -76.3836 99 -76.1956 100 -76.0260
101 -74.7614 102 -38.9272 103 -40.6635 104 -38.9631 105 -40.6154
106 -38.9420 107 -40.7116 108 -38.9710 109 -40.6913 110 -40.4811
111 -40.3314 112 -40.5355 113 -40.2776 114 -40.2082 115 -40.2418
116 -39.2650 117 -38.6645
E-fermi : -1.3205 XC(G=0): -6.1517 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8737 2.00000
3 -21.8476 2.00000
4 -21.6934 2.00000
5 -21.6223 2.00000
6 -21.5844 2.00000
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206 -4.2844 2.00000
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215 -4.0712 2.00000
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250 -3.2713 2.00000
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254 -3.1705 2.00000
255 -3.1424 2.00000
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259 -3.0630 2.00000
260 -3.0544 2.00000
261 -3.0382 2.00000
262 -3.0144 2.00000
263 -2.9997 2.00000
264 -2.9835 2.00000
265 -2.9687 2.00000
266 -2.9570 2.00000
267 -2.9194 2.00000
268 -2.8680 2.00000
269 -2.8420 2.00000
270 -2.8086 2.00000
271 -2.7466 2.00000
272 -2.7315 2.00000
273 -2.6956 2.00000
274 -2.6617 2.00000
275 -2.6246 2.00000
276 -2.5609 2.00000
277 -2.5020 2.00000
278 -2.4827 2.00000
279 -2.4249 2.00000
280 -1.4889 2.00015
281 2.5412 -0.00000
282 3.1340 -0.00000
283 3.6076 -0.00000
284 3.8960 -0.00000
285 4.3745 0.00000
286 4.4621 0.00000
287 4.4923 0.00000
288 4.5780 0.00000
289 4.6096 0.00000
290 4.7801 0.00000
291 4.8450 0.00000
292 4.9040 0.00000
293 5.1642 0.00000
294 5.1971 0.00000
295 5.2362 0.00000
296 5.2921 0.00000
297 5.3589 0.00000
298 5.3664 0.00000
299 5.4054 0.00000
300 5.4757 0.00000
301 5.5768 0.00000
302 5.6383 0.00000
303 5.7061 0.00000
304 5.7505 0.00000
305 5.8584 0.00000
306 5.8791 0.00000
307 5.9490 0.00000
308 6.0036 0.00000
309 6.0557 0.00000
310 6.1102 0.00000
311 6.1933 0.00000
312 6.2227 0.00000
313 6.2468 0.00000
314 6.2699 0.00000
315 6.3126 0.00000
316 6.3439 0.00000
317 6.3749 0.00000
318 6.4016 0.00000
319 6.4223 0.00000
320 6.4592 0.00000
321 6.5382 0.00000
322 6.5438 0.00000
323 6.5724 0.00000
324 6.5972 0.00000
325 6.6399 0.00000
326 6.6515 0.00000
327 6.6702 0.00000
328 6.7486 0.00000
329 6.7686 0.00000
330 6.7985 0.00000
331 6.8143 0.00000
332 6.8309 0.00000
333 6.8594 0.00000
334 6.8771 0.00000
335 6.9023 0.00000
336 6.9361 0.00000
337 6.9577 0.00000
338 7.0019 0.00000
339 7.0267 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9361 2.00000
3 -21.7980 2.00000
4 -21.6937 2.00000
5 -21.6086 2.00000
6 -21.5831 2.00000
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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 -0.001 -0.005 -0.001 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.988 -0.000 0.000
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-0.001 -0.001 0.000 -0.000 4.283 0.000 -0.000 7.988
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-0.001 -0.001 -0.000 7.988 -0.000 -0.001 14.907 -0.001
-0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.908
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.016 0.076 -0.082 -0.008 -0.033
-7.078 3.881 -0.118 -0.010 -0.042 0.047 0.005 0.019
0.200 -0.118 5.979 0.058 -0.119 -1.968 -0.015 0.046
0.016 -0.010 0.058 6.440 0.023 -0.015 -2.147 -0.010
0.076 -0.042 -0.119 0.023 5.976 0.046 -0.010 -1.964
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-0.033 0.019 0.046 -0.010 -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 57509.93395 57462.92794-69117.61208 -86.45405 389.56936 -134.75487
Hartree 67441.92269 67165.39966-56820.88061 3.87802 438.51120 -103.43150
E(xc) -2610.57572 -2609.06675 -2610.52852 0.59413 -0.20276 -0.24909
Local ************************118034.31670 85.31517 -850.43157 212.98570
n-local -799.85166 -795.82352 -783.06175 -11.17969 -4.91576 0.52441
augment 335.40258 332.28720 329.95604 1.08459 1.88677 1.49838
Kinetic 10527.26967 10477.95561 10438.60480 14.76905 29.05226 19.03461
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.0578351 -25.0091093 -45.6082399 8.0072202 3.4695144 -4.3923553
in kB -13.7262463 -18.0126018 -32.8489534 5.7671334 2.4988887 -3.1635572
external PRESSURE = -21.5292672 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
-----------------------------------------------------------------------------------------------
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0.104E+03 -.104E+03 -.697E+03 -.131E+03 0.122E+03 0.727E+03 0.243E+02 -.163E+02 -.310E+02 -.465E-03 0.329E-03 0.550E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.353E-05 -.426E-04 -.188E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.102E-04 -.392E-04 -.351E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.127E-04 -.393E-05 -.523E-06
-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.519E-05 0.303E-04 -.825E-04
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.119E-04 -.410E-04 0.850E-06
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.484E-05 -.469E-04 0.474E-06
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.269E-04 -.119E-04 0.248E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.107E-04 0.382E-04 -.345E-04
-.338E+02 0.385E+02 -.272E+02 0.396E+02 -.415E+02 0.227E+02 -.577E+01 0.299E+01 0.441E+01 -.146E-04 -.294E-04 0.446E-04
0.458E+02 0.542E+02 -.963E+02 -.516E+02 -.588E+02 0.930E+02 0.580E+01 0.461E+01 0.336E+01 0.195E-04 -.374E-04 0.851E-04
0.477E+02 -.759E+02 -.145E+03 -.526E+02 0.825E+02 0.145E+03 0.500E+01 -.662E+01 0.531E+00 -.321E-05 -.642E-04 0.109E-03
-.258E+02 0.751E+02 -.163E+03 0.283E+02 -.829E+02 0.163E+03 -.253E+01 0.777E+01 -.510E+00 0.255E-04 -.172E-04 0.174E-03
0.287E+02 -.325E+01 -.202E+03 -.324E+02 0.800E+00 0.209E+03 0.379E+01 0.250E+01 -.676E+01 0.305E-05 0.372E-04 0.214E-03
-.874E+02 -.123E+01 -.161E+03 0.941E+02 0.146E+01 0.162E+03 -.758E+01 -.174E+00 -.205E+01 -.174E-04 0.446E-04 0.622E-04
-.572E+02 0.268E+02 -.133E+03 0.665E+02 -.322E+02 0.135E+03 -.786E+01 0.451E+01 -.205E+01 -.986E-04 0.526E-04 0.510E-04
0.409E+02 -.331E+02 -.636E+02 -.422E+02 0.335E+02 0.579E+02 0.244E+01 -.100E+01 0.705E+01 -.354E-04 0.425E-04 0.167E-03
-----------------------------------------------------------------------------------------------
-.136E+03 -.325E+02 0.927E+02 0.355E-12 0.242E-12 0.654E-12 0.136E+03 0.326E+02 -.927E+02 -.826E-03 0.402E-03 0.218E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.006931 0.070879 0.067997
3.64319 1.18663 7.19093 -0.076381 -0.051374 -0.078729
2.95076 0.85770 14.26272 -0.058312 -0.043454 -0.103194
0.98016 3.85214 3.50165 -0.003606 -0.025412 -0.029622
0.91191 3.70066 10.83196 -0.142883 0.513950 -0.634867
3.42637 3.59238 5.35134 -0.005903 0.013611 -0.083961
3.36126 3.36256 12.55838 0.090402 0.093420 0.136377
1.25716 6.12920 8.94385 -0.110463 -0.239819 0.228455
3.70061 6.06168 7.17946 -0.037798 -0.000958 0.039333
3.20765 5.74977 14.47567 0.241754 -0.076929 0.035886
1.10768 8.70983 3.42919 -0.003566 -0.005601 -0.040205
0.86185 8.51466 10.85531 0.269277 -0.154227 -0.092467
3.50580 8.47334 5.34819 -0.024596 -0.026925 -0.087430
3.36930 8.17827 12.62850 0.111314 -0.233864 0.074681
6.08976 1.66641 9.05526 0.032852 -0.047710 -0.224785
8.47391 0.94253 7.21552 0.074261 -0.035298 -0.110333
7.93487 1.17994 14.44963 0.068717 0.010673 -0.057290
5.81565 3.57445 3.47499 0.050223 -0.009028 -0.015510
5.84833 4.11701 10.79491 -0.251884 0.860959 -0.186251
8.25403 3.36542 5.37144 0.011136 0.061549 -0.089937
8.17363 3.43447 12.55384 -0.010537 0.019398 -0.010851
6.16166 6.59339 9.01815 -0.054577 -0.085819 0.108835
8.53625 5.87040 7.14229 0.058660 0.021003 0.021192
7.96898 6.38884 15.23742 -0.136449 -0.102344 -0.075267
5.88685 8.45173 3.45303 0.041407 0.002388 -0.002749
5.75108 8.99104 10.84739 0.382331 -0.643288 0.557544
8.35242 8.26439 5.29994 0.008595 0.012347 -0.112439
8.20138 8.33240 12.75663 0.027073 0.000185 -0.004669
9.40289 3.76125 15.25350 -0.022321 0.015944 0.019123
5.29614 2.09875 15.19046 -0.005646 0.264675 0.117825
5.50120 5.00306 16.29717 1.989798 -0.460892 0.664815
0.69799 0.14651 2.41642 -0.012631 -0.016916 0.020931
0.79461 0.27824 10.26788 -0.109209 0.003251 -0.059417
2.93808 2.34424 6.28344 0.005967 0.006890 0.036199
2.91389 1.81474 12.93222 -0.010813 -0.069136 0.002866
1.50512 2.61629 2.51596 0.002701 0.038118 0.011499
1.52236 2.69321 9.71735 -0.020013 -0.164391 -0.066395
4.07524 4.76882 6.27120 0.020420 -0.069772 -0.006925
3.49789 4.25313 13.93236 0.019840 -0.082575 0.016845
4.53334 3.00847 4.30796 0.032220 -0.021226 0.011618
4.37021 3.65170 11.25589 -0.529239 -0.687226 1.189989
2.17067 4.24195 4.54961 -0.038656 0.020497 0.019575
1.93721 3.96712 12.02353 0.014559 0.007294 0.001829
2.60550 0.68284 8.34240 0.026102 -0.005479 -0.013777
1.48267 0.67170 14.94180 -0.064947 -0.022021 -0.010278
0.13701 1.40821 7.86991 -0.035263 0.027084 -0.024511
8.74389 2.23285 15.42732 -0.004423 0.010641 0.000793
0.49536 5.06854 2.56549 -0.006048 -0.016946 0.023602
0.69133 5.13438 10.09884 -0.284090 0.177432 -0.485535
3.00486 7.23003 6.27931 -0.013876 0.049752 -0.006622
3.69148 6.69710 13.22157 0.066017 0.153582 0.231943
1.61609 7.42942 2.49391 0.004741 0.003789 0.022424
1.40408 7.58213 9.65039 -0.025667 0.138608 0.054647
4.11017 9.66701 6.28089 0.019644 -0.024829 0.024989
3.67463 9.20606 13.85000 0.000028 0.036116 0.024073
4.64460 7.88531 4.34328 0.012422 0.003405 0.033407
4.28641 8.47814 11.32577 0.138823 -0.007558 -0.066801
2.27596 9.10900 4.49739 -0.013489 0.024212 0.034895
1.82233 8.40855 12.17014 0.009515 -0.017151 0.009264
2.70045 5.62431 8.39224 0.064940 0.020884 -0.068197
0.28041 6.25708 7.65577 -0.011661 0.065434 -0.077607
8.95473 5.21501 15.91990 0.108482 -0.020976 0.070467
5.43753 9.62382 2.44379 0.010197 -0.012419 0.014234
5.60880 0.78033 10.33861 0.063361 -0.053950 0.248942
7.96584 1.89758 6.00423 -0.026458 0.024111 0.040444
7.65157 1.95395 13.02852 0.015989 -0.033600 0.024660
6.33914 2.30596 2.53196 -0.011925 0.024659 0.008215
6.42018 3.16217 9.60558 0.079994 -0.055775 0.195330
8.56655 4.33340 6.63840 -0.011387 -0.087572 -0.032076
9.00484 4.16095 13.72277 0.062186 0.013835 0.014416
9.50238 3.20729 4.35038 0.050637 -0.032421 0.002816
9.22310 3.17975 11.40751 1.081708 -0.332645 -1.741062
6.98005 3.94776 4.55312 -0.043192 0.012258 0.014994
6.88023 4.23989 12.05100 0.029469 -0.008799 -0.022709
7.39455 0.94838 8.42524 -0.093842 0.024956 0.082970
6.50871 0.96155 15.24210 0.000623 -0.130377 -0.018801
4.95317 1.81032 7.91203 0.075856 0.016079 0.091598
3.83192 1.47858 15.50350 -0.026878 -0.088564 -0.001785
5.40081 4.76328 2.47208 -0.008003 -0.002305 -0.007688
5.72889 5.64051 10.25825 -0.194553 0.058195 -0.335304
8.05086 6.77733 5.88571 -0.033374 0.040413 0.006630
8.18106 6.99138 13.70532 0.152221 0.037923 -0.029556
6.37924 7.16884 2.51406 0.010846 0.017657 0.015021
6.31915 8.09314 9.62248 -0.018050 0.124856 -0.048587
8.66875 9.20291 6.59193 0.011138 -0.023553 0.021294
8.64191 9.52595 13.90779 0.010806 0.058445 0.009707
9.59971 8.13111 4.27945 0.062149 -0.027889 0.020528
9.12757 8.07245 11.38136 -0.722988 0.415177 1.659946
7.08244 8.86113 4.48485 -0.051990 0.037644 0.001019
6.75574 8.82571 12.16079 0.011783 0.003776 -0.013850
7.56425 6.05952 8.42406 -0.022044 -0.006571 -0.003386
6.52247 5.65679 15.18201 -0.415901 -0.201105 -0.000568
5.06937 6.63853 7.82524 0.009036 0.021057 -0.044925
4.09757 5.74414 15.91731 -0.686232 0.061658 -0.255819
5.55110 3.34830 16.18660 -0.229556 0.347688 -0.272274
5.26063 2.57346 13.60793 -0.052954 -0.059603 -0.060537
8.06446 7.57327 16.35881 0.066025 0.066051 0.053843
1.17964 3.57486 15.79267 -0.001163 0.023706 -0.026429
1.66904 6.26317 14.73595 0.474886 -0.125996 0.467677
6.15688 5.17830 17.84771 -0.802183 0.445731 -0.583762
3.69098 6.64832 18.60350 -2.654985 1.561552 -0.354219
1.00570 1.09031 2.51267 0.002951 -0.016538 -0.013462
1.94674 2.90037 1.69924 0.007291 -0.015944 -0.004878
0.93543 5.96285 2.56643 0.009861 0.010827 -0.011442
2.04724 7.67811 1.65985 -0.000045 -0.016323 0.002935
5.77267 0.81621 2.53088 0.002872 -0.015306 -0.028084
6.71537 2.57148 1.67677 0.000063 -0.012583 0.002503
5.77530 5.68547 2.53725 0.013283 0.018012 -0.011096
6.76885 7.42156 1.66092 0.003869 -0.019516 0.004432
5.99307 2.18956 13.07782 0.047218 -0.012694 -0.079511
0.79933 0.11818 14.51453 -0.008575 0.012812 0.009860
7.47043 8.33628 16.26597 0.007595 0.007861 0.016589
1.46119 2.63912 15.83928 0.023099 -0.032904 0.009630
1.23530 5.94815 15.55436 0.030778 0.052478 -0.074838
7.11779 5.19782 18.06981 -0.820397 0.051927 -0.620611
4.49435 6.18322 18.76464 1.449772 -0.822036 -0.616395
3.40970 6.75686 17.65016 1.172913 -0.623178 1.286120
-----------------------------------------------------------------------------------
total drift: 0.096288 0.098989 0.014719
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.6303094560 eV
energy without entropy= -846.6419053025 energy(sigma->0) = -846.63417474
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.119
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.604 0.924 0.471 1.999
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.619 0.947 0.470 2.036
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.975 0.508 2.102
14 0.623 0.984 0.514 2.121
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 2.049
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 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.949 0.474 2.042
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.439 1.940
29 0.623 0.958 0.476 2.057
30 0.629 0.979 0.496 2.104
31 0.612 0.927 0.456 1.994
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.978 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.000 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.007 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.239 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 2.982 0.006 4.224
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 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.000 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.953 0.006 4.199
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 4.240
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 2.998 0.007 4.246
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 1.240 2.957 0.007 4.205
77 1.231 3.005 0.005 4.241
78 1.244 2.971 0.008 4.223
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.973 0.005 4.208
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
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 1.238 2.986 0.006 4.230
93 1.231 3.007 0.005 4.242
94 1.236 2.961 0.006 4.202
95 1.235 2.980 0.005 4.220
96 1.245 2.985 0.010 4.240
97 1.243 2.957 0.011 4.211
98 1.245 2.958 0.011 4.214
99 1.247 2.948 0.011 4.205
100 1.230 2.949 0.008 4.188
101 1.237 2.961 0.014 4.212
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 0.159
113 0.148 0.006 0.000 0.155
114 0.150 0.006 0.000 0.156
115 0.145 0.005 0.000 0.151
116 0.163 0.007 0.001 0.170
117 0.146 0.005 0.000 0.151
--------------------------------------------------
tot 108.09 239.26 16.08 363.43
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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): 1068.503
User time (sec): 882.965
System time (sec): 185.538
Elapsed time (sec): 1069.952
Maximum memory used (kb): 942324.
Average memory used (kb): N/A
Minor page faults: 308303
Major page faults: 0
Voluntary context switches: 23912