./iterations/neb0_image02_iter6_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 21:12:26
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 1.62 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 1.59 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- 39 1.63 43 1.64 35 1.66 41 1.68
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 0.328 0.590 0.617- 39 1.62 99 1.65 51 1.65 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 1.61 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 0.352 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 0.817 0.655 0.650- 92 1.62 97 1.64 82 1.65 62 1.68
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.855 0.545- 90 1.64 82 1.65 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 0.217 0.649- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.569 0.512 0.696- 92 1.61 95 1.64 100 1.65 94 1.75
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 0.594- 10 1.62 7 1.63
40 0.465 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.480- 19 1.62 7 1.68
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 0.898 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 0.688 0.564- 14 1.61 10 1.65
52 0.166 0.762 0.106- 105 0.97 11 1.67
53 0.144 0.778 0.412- 12 1.62 8 1.62
54 0.422 0.992 0.268- 2 1.63 13 1.63
55 0.377 0.945 0.591- 3 1.62 14 1.63
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 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- 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 0.918 0.535 0.679- 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- 17 1.64 21 1.64
67 0.651 0.237 0.108- 107 0.97 18 1.67
68 0.659 0.325 0.410- 15 1.63 19 1.63
69 0.879 0.445 0.283- 23 1.62 20 1.62
70 0.924 0.427 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 1.67
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.394 0.152 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 0.717 0.585- 28 1.65 24 1.65
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.944 0.281- 16 1.62 27 1.63
86 0.887 0.978 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 0.668 0.580 0.649- 31 1.61 24 1.62
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.415 0.593 0.679- 10 1.68 31 1.75
95 0.570 0.344 0.691- 30 1.61 31 1.64
96 0.540 0.263 0.581- 110 0.98 30 1.65
97 0.827 0.777 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.170 0.643 0.629- 114 0.97 10 1.65
100 0.631 0.533 0.761- 115 0.98 31 1.65
101 0.372 0.686 0.793- 117 0.99 116 1.11
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 0.224 0.558- 96 0.98
111 0.082 0.012 0.620- 45 0.98
112 0.766 0.855 0.694- 97 0.97
113 0.150 0.271 0.676- 98 0.98
114 0.128 0.610 0.664- 99 0.97
115 0.728 0.534 0.772- 100 0.98
116 0.468 0.632 0.805- 101 1.11
117 0.340 0.699 0.753- 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
0.302977340 0.087953750 0.608711410
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345152980 0.345291990 0.536274890
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.327533060 0.590036030 0.617166460
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.346029090 0.838860130 0.539124620
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814371850 0.120959230 0.616712390
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.838930860 0.352489590 0.535902050
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.816881820 0.655310160 0.650222490
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.841709170 0.854947700 0.544542760
0.965035100 0.385900780 0.651162150
0.543606660 0.216726430 0.648506220
0.569270500 0.511505510 0.695672920
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.298624130 0.186189480 0.552054850
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.359218890 0.435842780 0.594438380
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.198927320 0.407151210 0.513120050
0.267386660 0.070075480 0.356091680
0.152227700 0.068596640 0.637813170
0.014060210 0.144516440 0.335923740
0.897505260 0.228915240 0.658540170
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.378952870 0.688038600 0.564080830
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.377223350 0.944941320 0.591192840
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187072620 0.862763280 0.519405970
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.918201960 0.535057710 0.679396980
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785326330 0.200471020 0.556174560
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924461340 0.426854580 0.585822890
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706214280 0.434978280 0.514369460
0.758857240 0.097326340 0.359627710
0.667718060 0.099088310 0.650606070
0.508313220 0.185781620 0.337721450
0.393848200 0.152362090 0.661751930
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.839915410 0.717140190 0.585157730
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.886902580 0.977589940 0.593678850
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693478220 0.905631220 0.519055510
0.776272950 0.621851440 0.359577360
0.668405610 0.580333710 0.649034100
0.520238550 0.681272050 0.334016810
0.414833000 0.592858230 0.678770160
0.570483230 0.343854370 0.690880270
0.539708050 0.263466130 0.580869360
0.827414740 0.776900940 0.698202340
0.120785260 0.366991010 0.674172870
0.169670250 0.642859200 0.629033300
0.630604640 0.532577230 0.760623490
0.372242500 0.686231620 0.792680250
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
0.614921870 0.224414950 0.558098870
0.082078440 0.011892590 0.619591570
0.766483500 0.855253860 0.694215190
0.150034680 0.270999180 0.676212250
0.127554120 0.610091560 0.664218670
0.727509690 0.534347030 0.772233090
0.468086760 0.631856810 0.804758560
0.339867090 0.698573120 0.752784470
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
0.30297734 0.08795375 0.60871141
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34515298 0.34529199 0.53627489
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.32753306 0.59003603 0.61716646
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34602909 0.83886013 0.53912462
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81437185 0.12095923 0.61671239
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83893086 0.35248959 0.53590205
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81688182 0.65531016 0.65022249
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84170917 0.85494770 0.54454276
0.96503510 0.38590078 0.65116215
0.54360666 0.21672643 0.64850622
0.56927050 0.51150551 0.69567292
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29862413 0.18618948 0.55205485
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.35921889 0.43584278 0.59443838
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19892732 0.40715121 0.51312005
0.26738666 0.07007548 0.35609168
0.15222770 0.06859664 0.63781317
0.01406021 0.14451644 0.33592374
0.89750526 0.22891524 0.65854017
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.37895287 0.68803860 0.56408083
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37722335 0.94494132 0.59119284
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18707262 0.86276328 0.51940597
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.91820196 0.53505771 0.67939698
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78532633 0.20047102 0.55617456
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92446134 0.42685458 0.58582289
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70621428 0.43497828 0.51436946
0.75885724 0.09732634 0.35962771
0.66771806 0.09908831 0.65060607
0.50831322 0.18578162 0.33772145
0.39384820 0.15236209 0.66175193
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.83991541 0.71714019 0.58515773
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88690258 0.97758994 0.59367885
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69347822 0.90563122 0.51905551
0.77627295 0.62185144 0.35957736
0.66840561 0.58033371 0.64903410
0.52023855 0.68127205 0.33401681
0.41483300 0.59285823 0.67877016
0.57048323 0.34385437 0.69088027
0.53970805 0.26346613 0.58086936
0.82741474 0.77690094 0.69820234
0.12078526 0.36699101 0.67417287
0.16967025 0.64285920 0.62903330
0.63060464 0.53257723 0.76062349
0.37224250 0.68623162 0.79268025
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
0.61492187 0.22441495 0.55809887
0.08207844 0.01189259 0.61959157
0.76648350 0.85525386 0.69421519
0.15003468 0.27099918 0.67621225
0.12755412 0.61009156 0.66421867
0.72750969 0.53434703 0.77223309
0.46808676 0.63185681 0.80475856
0.33986709 0.69857312 0.75278447
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.95230815 0.85704949 14.26069613
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36328109 3.36463564 12.56367651
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.19158695 5.74949989 14.45877833
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.37181818 8.17412154 12.63043908
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93549991 1.17866544 14.44814052
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17481076 3.43477136 12.55494174
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.95995786 6.38555190 15.23320442
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20188350 8.33088397 12.75737353
9.40361083 3.76034069 15.25521848
5.29707725 2.11185169 15.19299620
5.54715392 4.98427337 16.29800255
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.90988908 1.81428987 12.93336437
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.50034381 4.24699152 13.92631215
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93841146 3.96741168 12.02121233
2.60550118 0.68283790 8.34240193
1.48335542 0.66842761 14.94248285
0.13700719 1.40821444 7.86991389
8.74557846 2.23062335 15.42806837
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.69263803 6.70446829 13.21510518
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67578503 9.20781060 13.85027667
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82289547 8.40704148 12.16847686
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.94725372 5.21377354 15.91669504
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65247106 1.95345377 13.02987962
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00824712 4.15940762 13.72447120
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88157793 4.23856755 12.05048311
7.39454778 0.94837900 8.42524291
6.50645845 0.96554820 15.24219081
4.95316668 1.81031556 7.91203006
3.83778289 1.48466496 15.50331246
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.18440453 6.98804350 13.70888805
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64226255 9.52594920 13.90851812
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75747369 8.82476041 12.16026639
7.56425203 6.05951942 8.42406333
6.51315815 5.65495738 15.20536320
5.06937091 6.63853286 7.82523894
4.04226550 5.77700031 15.90201010
5.55897115 3.35062701 16.18572188
5.25908795 2.56729828 13.60842149
8.06259400 7.57037137 16.35726100
1.17697022 3.57607784 15.79430626
1.65332121 6.26422576 14.73679086
6.14481341 5.18960295 17.81964372
3.62725004 6.68686050 18.57065924
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
5.99199548 2.18677109 13.07496173
0.79979858 0.11588520 14.51559303
7.46886050 8.33386729 16.26385132
1.46198593 2.64070273 15.84208421
1.24292816 5.94492739 15.56110245
7.08908722 5.20684845 18.09162972
4.56118718 6.15701495 18.85362602
3.31177368 6.80712002 17.63599367
--------------------------------------------------------------------------------------------------------
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) : 0.4226321E+04 (-0.2385741E+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 = 45876.07503697
-Hartree energ DENC = -75990.73131920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.33410746
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.02635716
eigenvalues EBANDS = -1931.39046309
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.32092139 eV
energy without entropy = 4226.34727855 energy(sigma->0) = 4226.32970711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4657390E+04 (-0.4557136E+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 = 45876.07503697
-Hartree energ DENC = -75990.73131920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.33410746
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01220577
eigenvalues EBANDS = -6588.81859273
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.06864532 eV
energy without entropy = -431.08085110 energy(sigma->0) = -431.07271391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5113777E+03 (-0.5091668E+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 = 45876.07503697
-Hartree energ DENC = -75990.73131920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.33410746
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159701
eigenvalues EBANDS = -7100.19572666
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.44638802 eV
energy without entropy = -942.45798503 energy(sigma->0) = -942.45025369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1219542E+02 (-0.1215063E+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 = 45876.07503697
-Hartree energ DENC = -75990.73131920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.33410746
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -7112.39114304
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.64180556 eV
energy without entropy = -954.65340140 energy(sigma->0) = -954.64567084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4018747E+00 (-0.4013409E+00)
number of electron 559.9999739 magnetization
augmentation part 51.8794352 magnetization
Broyden mixing:
rms(total) = 0.81208E+01 rms(broyden)= 0.81152E+01
rms(prec ) = 0.84329E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.07503697
-Hartree energ DENC = -75990.73131920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.33410746
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -7112.79301769
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.04368022 eV
energy without entropy = -955.05527605 energy(sigma->0) = -955.04754550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081312E+03 (-0.4718783E+02)
number of electron 559.9999784 magnetization
augmentation part 42.2225926 magnetization
Broyden mixing:
rms(total) = 0.37599E+01 rms(broyden)= 0.37576E+01
rms(prec ) = 0.37926E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1329
1.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.07503697
-Hartree energ DENC = -77297.41388257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.25871593
PAW double counting = 45879.96109846 -45483.33134656
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5758.19085287
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91246384 eV
energy without entropy = -846.92405965 energy(sigma->0) = -846.91632911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4679616E+00 (-0.1432713E+01)
number of electron 559.9999786 magnetization
augmentation part 41.5508968 magnetization
Broyden mixing:
rms(total) = 0.14616E+01 rms(broyden)= 0.14614E+01
rms(prec ) = 0.14897E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
1.2783 1.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.07503697
-Hartree energ DENC = -77504.59103680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.25207970
PAW double counting = 65451.05601865 -65054.08627072
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5561.87909688
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44450225 eV
energy without entropy = -846.45609809 energy(sigma->0) = -846.44836753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3330877E+00 (-0.9553911E-01)
number of electron 559.9999785 magnetization
augmentation part 41.7621544 magnetization
Broyden mixing:
rms(total) = 0.59334E+00 rms(broyden)= 0.59332E+00
rms(prec ) = 0.61069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5596
1.0865 1.0865 2.5059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.07503697
-Hartree energ DENC = -77602.84784652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.21825981
PAW double counting = 75492.21957637 -75095.31083538
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5467.19437262
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11141453 eV
energy without entropy = -846.12301038 energy(sigma->0) = -846.11527981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4263360E-01 (-0.4185222E-01)
number of electron 559.9999785 magnetization
augmentation part 41.6871788 magnetization
Broyden mixing:
rms(total) = 0.86752E-01 rms(broyden)= 0.86709E-01
rms(prec ) = 0.97396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4922
2.5214 1.3804 1.0335 1.0335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.07503697
-Hartree energ DENC = -77728.35175962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.10939271
PAW double counting = 83336.93369173 -82940.60253208
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5346.96137748
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06878093 eV
energy without entropy = -846.08037678 energy(sigma->0) = -846.07264622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5688780E-02 (-0.6704079E-02)
number of electron 559.9999785 magnetization
augmentation part 41.6474163 magnetization
Broyden mixing:
rms(total) = 0.59254E-01 rms(broyden)= 0.59226E-01
rms(prec ) = 0.67834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3889
2.5548 1.6629 1.0243 1.0243 0.6781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.07503697
-Hartree energ DENC = -77751.10747442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.62568196
PAW double counting = 82890.61133708 -82494.24415694
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5324.76366120
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07446971 eV
energy without entropy = -846.08606556 energy(sigma->0) = -846.07833500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.7180322E-03 (-0.6658064E-03)
number of electron 559.9999785 magnetization
augmentation part 41.6591650 magnetization
Broyden mixing:
rms(total) = 0.32338E-01 rms(broyden)= 0.32334E-01
rms(prec ) = 0.41676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4803
2.5083 2.2996 1.0245 1.0245 1.0124 1.0124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.07503697
-Hartree energ DENC = -77763.09968820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.74888203
PAW double counting = 82664.06503940 -82267.61536158
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5312.97642715
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07375168 eV
energy without entropy = -846.08534753 energy(sigma->0) = -846.07761697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.6970849E-03 (-0.7046659E-03)
number of electron 559.9999785 magnetization
augmentation part 41.6601342 magnetization
Broyden mixing:
rms(total) = 0.11530E-01 rms(broyden)= 0.11518E-01
rms(prec ) = 0.20938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5127
2.9819 2.5164 1.1518 1.1518 0.8986 0.9443 0.9443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.07503697
-Hartree energ DENC = -77780.93754650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.89197003
PAW double counting = 82341.24964733 -81944.73112493
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5295.35119851
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07444877 eV
energy without entropy = -846.08604462 energy(sigma->0) = -846.07831405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2985475E-02 (-0.4425846E-03)
number of electron 559.9999785 magnetization
augmentation part 41.6646416 magnetization
Broyden mixing:
rms(total) = 0.13155E-01 rms(broyden)= 0.13148E-01
rms(prec ) = 0.17438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5076
3.1199 2.5417 1.1707 1.1707 1.1533 1.1533 0.8755 0.8755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.07503697
-Hartree energ DENC = -77794.26005649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.96850904
PAW double counting = 82253.53798379 -81856.97520213
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.15247227
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07743424 eV
energy without entropy = -846.08903009 energy(sigma->0) = -846.08129953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3884070E-02 (-0.2679674E-03)
number of electron 559.9999785 magnetization
augmentation part 41.6632080 magnetization
Broyden mixing:
rms(total) = 0.89362E-02 rms(broyden)= 0.89277E-02
rms(prec ) = 0.11945E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6260
3.6004 2.4231 2.3104 1.1727 1.1727 0.8886 1.0217 1.0222 1.0222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.07503697
-Hartree energ DENC = -77801.98351468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.99594338
PAW double counting = 82307.06228811 -81910.50305903
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5274.45677990
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08131831 eV
energy without entropy = -846.09291416 energy(sigma->0) = -846.08518360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.5016934E-02 (-0.1385644E-03)
number of electron 559.9999785 magnetization
augmentation part 41.6619389 magnetization
Broyden mixing:
rms(total) = 0.40807E-02 rms(broyden)= 0.40745E-02
rms(prec ) = 0.55803E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7324
4.9336 2.7910 2.4748 1.0856 1.0856 1.1024 1.1024 0.8781 0.9353 0.9353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.07503697
-Hartree energ DENC = -77811.48470932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02899119
PAW double counting = 82400.29469750 -82003.74063180
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5264.98848664
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08633525 eV
energy without entropy = -846.09793110 energy(sigma->0) = -846.09020053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.1960854E-02 (-0.3906862E-04)
number of electron 559.9999785 magnetization
augmentation part 41.6605298 magnetization
Broyden mixing:
rms(total) = 0.37090E-02 rms(broyden)= 0.37077E-02
rms(prec ) = 0.43437E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7083
5.3552 2.8155 2.4567 1.0179 1.0179 1.2395 1.0156 1.0156 1.1081 0.8228
0.9267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.07503697
-Hartree energ DENC = -77815.15719449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.03308803
PAW double counting = 82410.89613564 -82014.34713169
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5261.31699741
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08829610 eV
energy without entropy = -846.09989195 energy(sigma->0) = -846.09216138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.9200786E-03 (-0.2024655E-04)
number of electron 559.9999785 magnetization
augmentation part 41.6607616 magnetization
Broyden mixing:
rms(total) = 0.25206E-02 rms(broyden)= 0.25189E-02
rms(prec ) = 0.30001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7335
5.6806 2.8245 2.4550 1.4148 1.4148 1.1518 1.0601 1.0601 0.9002 0.9002
0.9700 0.9700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.07503697
-Hartree energ DENC = -77816.08222796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02886926
PAW double counting = 82396.37725826 -81999.82826369
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5260.38865586
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08921618 eV
energy without entropy = -846.10081203 energy(sigma->0) = -846.09308146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2436
total energy-change (2. order) :-0.7336687E-03 (-0.3000816E-05)
number of electron 559.9999785 magnetization
augmentation part 41.6610059 magnetization
Broyden mixing:
rms(total) = 0.13732E-02 rms(broyden)= 0.13729E-02
rms(prec ) = 0.17457E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8735
6.9689 3.2437 2.5349 2.4634 1.1687 1.1687 1.0609 1.0609 0.8561 0.9641
0.9641 0.9509 0.9509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.07503697
-Hartree energ DENC = -77816.75348317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02568823
PAW double counting = 82387.98384428 -81991.43568136
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5259.71412164
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08994985 eV
energy without entropy = -846.10154570 energy(sigma->0) = -846.09381513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5639273E-03 (-0.4093232E-05)
number of electron 559.9999785 magnetization
augmentation part 41.6612721 magnetization
Broyden mixing:
rms(total) = 0.76687E-03 rms(broyden)= 0.76620E-03
rms(prec ) = 0.90836E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8564
7.1375 3.3562 2.5800 2.4803 1.2737 1.2737 0.9726 0.9726 1.0270 1.0270
0.8701 0.8701 1.0743 1.0743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.07503697
-Hartree energ DENC = -77817.48453646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02321859
PAW double counting = 82380.70714988 -81984.15965444
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5258.98049516
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09051377 eV
energy without entropy = -846.10210963 energy(sigma->0) = -846.09437906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) :-0.8969649E-04 (-0.3588853E-05)
number of electron 559.9999785 magnetization
augmentation part 41.6610721 magnetization
Broyden mixing:
rms(total) = 0.72236E-03 rms(broyden)= 0.72107E-03
rms(prec ) = 0.80216E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8064
7.3643 3.4792 2.7539 2.4662 1.2333 1.2333 0.9700 0.9700 1.1198 1.1198
0.8991 0.8789 0.8789 0.8648 0.8648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.07503697
-Hartree energ DENC = -77817.57979497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02553564
PAW double counting = 82382.23709793 -81985.68915376
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5258.88809213
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09060347 eV
energy without entropy = -846.10219932 energy(sigma->0) = -846.09446875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3479493E-04 (-0.3724492E-06)
number of electron 559.9999785 magnetization
augmentation part 41.6612095 magnetization
Broyden mixing:
rms(total) = 0.56659E-03 rms(broyden)= 0.56655E-03
rms(prec ) = 0.62086E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8004
7.3917 3.6178 2.7623 2.4268 1.3963 1.3963 1.2102 1.0600 1.0600 0.9050
0.9050 0.8471 0.9806 0.9806 0.9332 0.9332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.07503697
-Hartree energ DENC = -77817.61712060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02514512
PAW double counting = 82381.54940283 -81985.00062991
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5258.85123951
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09063827 eV
energy without entropy = -846.10223412 energy(sigma->0) = -846.09450355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2381526E-04 (-0.2485273E-06)
number of electron 559.9999785 magnetization
augmentation part 41.6612214 magnetization
Broyden mixing:
rms(total) = 0.23787E-03 rms(broyden)= 0.23769E-03
rms(prec ) = 0.28310E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8960
7.8348 4.6530 2.9094 2.4877 2.1767 1.2818 1.2818 0.9704 0.9704 0.9640
0.9640 0.9846 0.9846 1.0127 1.0127 0.8719 0.8719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.07503697
-Hartree energ DENC = -77817.64703676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02580053
PAW double counting = 82383.33457095 -81986.78535177
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5258.82244885
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09066208 eV
energy without entropy = -846.10225793 energy(sigma->0) = -846.09452737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1425421E-04 (-0.1629482E-06)
number of electron 559.9999785 magnetization
augmentation part 41.6612037 magnetization
Broyden mixing:
rms(total) = 0.10093E-03 rms(broyden)= 0.10073E-03
rms(prec ) = 0.12600E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8933
8.0059 4.7222 2.8765 2.5328 2.3314 1.3657 1.3657 0.9926 0.9926 0.9827
0.9827 1.1857 1.0566 1.0566 0.9679 0.8649 0.8988 0.8988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.07503697
-Hartree energ DENC = -77817.71123933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02651740
PAW double counting = 82383.71505368 -81987.16543391
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5258.75937799
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09067634 eV
energy without entropy = -846.10227219 energy(sigma->0) = -846.09454162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2758694E-05 (-0.6957904E-07)
number of electron 559.9999785 magnetization
augmentation part 41.6612037 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45876.07503697
-Hartree energ DENC = -77817.74157902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02686717
PAW double counting = 82384.12292263 -81987.57349227
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5258.72920142
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09067909 eV
energy without entropy = -846.10227495 energy(sigma->0) = -846.09454438
--------------------------------------------------------------------------------------------------------
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 -90.2796 2 -90.2855 3 -90.2150 4 -89.9567 5 -90.0272
6 -90.2156 7 -90.3680 8 -90.1586 9 -90.2277 10 -90.1748
11 -89.9282 12 -90.3958 13 -90.2027 14 -90.2937 15 -90.4350
16 -90.2661 17 -91.1493 18 -89.9733 19 -90.3689 20 -90.1869
21 -90.4407 22 -90.2221 23 -90.1588 24 -90.6257 25 -89.9512
26 -90.5538 27 -90.1808 28 -91.1922 29 -90.7474 30 -90.6115
31 -90.7456 32 -75.4465 33 -76.2752 34 -76.1413 35 -75.9795
36 -76.4622 37 -76.0907 38 -76.1339 39 -75.9020 40 -76.0609
41 -76.2028 42 -76.0681 43 -75.6873 44 -76.1750 45 -76.2722
46 -76.1755 47 -76.7022 48 -75.4764 49 -75.9440 50 -76.0930
51 -76.1508 52 -76.4287 53 -76.1861 54 -76.1496 55 -76.2000
56 -76.0481 57 -76.3048 58 -76.0473 59 -76.3293 60 -76.1001
61 -76.0550 62 -76.4671 63 -75.4788 64 -76.4877 65 -76.1239
66 -76.9044 67 -76.5175 68 -76.4053 69 -76.1065 70 -76.5642
71 -76.0706 72 -76.3356 73 -76.0556 74 -76.5277 75 -76.2540
76 -76.7297 77 -76.2727 78 -76.3510 79 -75.5070 80 -76.0884
81 -76.0799 82 -76.5206 83 -76.5008 84 -76.2202 85 -76.1491
86 -76.9175 87 -76.0462 88 -76.5034 89 -76.0376 90 -76.4665
91 -76.1614 92 -76.3512 93 -76.1725 94 -75.9637 95 -76.6413
96 -76.5469 97 -76.2630 98 -76.3610 99 -76.0436 100 -76.3363
101 -74.5009 102 -38.9346 103 -40.6739 104 -38.9711 105 -40.6255
106 -38.9519 107 -40.7255 108 -38.9828 109 -40.7062 110 -40.4700
111 -40.2895 112 -40.5288 113 -40.2458 114 -40.1355 115 -40.5589
116 -37.8221 117 -38.5696
E-fermi : -1.0076 XC(G=0): -6.1553 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8494 2.00000
3 -21.8432 2.00000
4 -21.7053 2.00000
5 -21.6259 2.00000
6 -21.5763 2.00000
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114 -7.9960 2.00000
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204 -4.3052 2.00000
205 -4.2887 2.00000
206 -4.2616 2.00000
207 -4.2550 2.00000
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212 -4.1283 2.00000
213 -4.1019 2.00000
214 -4.0709 2.00000
215 -4.0328 2.00000
216 -4.0006 2.00000
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248 -3.3100 2.00000
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250 -3.2411 2.00000
251 -3.2301 2.00000
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253 -3.1877 2.00000
254 -3.1844 2.00000
255 -3.1502 2.00000
256 -3.1282 2.00000
257 -3.1091 2.00000
258 -3.0877 2.00000
259 -3.0685 2.00000
260 -3.0492 2.00000
261 -3.0438 2.00000
262 -3.0166 2.00000
263 -3.0023 2.00000
264 -2.9703 2.00000
265 -2.9628 2.00000
266 -2.9398 2.00000
267 -2.8918 2.00000
268 -2.8524 2.00000
269 -2.8278 2.00000
270 -2.7899 2.00000
271 -2.7257 2.00000
272 -2.7041 2.00000
273 -2.6783 2.00000
274 -2.6430 2.00000
275 -2.5677 2.00000
276 -2.5051 2.00000
277 -2.4416 2.00000
278 -2.4290 2.00000
279 -2.1464 2.00000
280 -1.1760 2.00004
281 2.5505 -0.00000
282 3.1265 -0.00000
283 3.5727 -0.00000
284 3.8870 -0.00000
285 4.3833 0.00000
286 4.4431 0.00000
287 4.4732 0.00000
288 4.5790 0.00000
289 4.6023 0.00000
290 4.8019 0.00000
291 4.8341 0.00000
292 4.8586 0.00000
293 5.1581 0.00000
294 5.2007 0.00000
295 5.2418 0.00000
296 5.2549 0.00000
297 5.3200 0.00000
298 5.3816 0.00000
299 5.4093 0.00000
300 5.4695 0.00000
301 5.5663 0.00000
302 5.5913 0.00000
303 5.6839 0.00000
304 5.7590 0.00000
305 5.8247 0.00000
306 5.8793 0.00000
307 5.9657 0.00000
308 5.9906 0.00000
309 6.0272 0.00000
310 6.0956 0.00000
311 6.1964 0.00000
312 6.2255 0.00000
313 6.2455 0.00000
314 6.2814 0.00000
315 6.3399 0.00000
316 6.3450 0.00000
317 6.3787 0.00000
318 6.4071 0.00000
319 6.4168 0.00000
320 6.4626 0.00000
321 6.5440 0.00000
322 6.5516 0.00000
323 6.5745 0.00000
324 6.6023 0.00000
325 6.6481 0.00000
326 6.6534 0.00000
327 6.6792 0.00000
328 6.7237 0.00000
329 6.7690 0.00000
330 6.8008 0.00000
331 6.8097 0.00000
332 6.8386 0.00000
333 6.8721 0.00000
334 6.8918 0.00000
335 6.8960 0.00000
336 6.9302 0.00000
337 6.9743 0.00000
338 7.0212 0.00000
339 7.0619 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.3992 2.00000
2 -21.9172 2.00000
3 -21.7810 2.00000
4 -21.6765 2.00000
5 -21.6667 2.00000
6 -21.5642 2.00000
7 -21.5441 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
19.207 26.802 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002
26.802 37.406 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.987 -0.000 0.000
-0.001 -0.001 -0.000 4.283 -0.000 -0.000 7.987 -0.000
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-0.004 -0.005 7.987 -0.000 0.000 14.906 -0.001 0.000
-0.001 -0.002 -0.000 7.987 -0.000 -0.001 14.906 -0.001
-0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.906
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.014 0.075 -0.082 -0.007 -0.033
-7.078 3.881 -0.118 -0.009 -0.042 0.047 0.004 0.019
0.200 -0.118 5.979 0.058 -0.119 -1.968 -0.015 0.046
0.014 -0.009 0.058 6.440 0.023 -0.015 -2.147 -0.010
0.075 -0.042 -0.119 0.023 5.976 0.046 -0.010 -1.965
-0.082 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.017
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-0.033 0.019 0.046 -0.010 -1.965 -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 57515.36224 57511.24896-69150.72480 -56.28244 386.34698 -135.22621
Hartree 67486.42207 67215.94805-56884.55844 9.07195 434.26204 -100.87049
E(xc) -2610.10207 -2608.67074 -2610.18605 0.53251 -0.22198 -0.17861
Local ************************118134.79639 54.98491 -842.73902 211.28654
n-local -799.55128 -793.86647 -780.36648 -10.39443 -4.76154 -0.00446
augment 335.49795 332.07811 329.71365 0.93175 1.88125 1.47502
Kinetic 10527.05020 10474.96162 10435.43049 13.62166 29.63243 17.25026
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.4973768 -25.2765561 -42.2980408 12.4659189 4.4001577 -6.2679609
in kB -18.3642724 -18.2052282 -30.4648101 8.9784738 3.1691768 -4.5144464
external PRESSURE = -22.3447702 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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0.831E+02 -.924E+02 -.699E+03 -.100E+03 0.105E+03 0.731E+03 0.188E+02 -.131E+02 -.299E+02 -.696E-03 0.512E-03 0.656E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.546E-05 -.331E-04 -.296E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.214E-04 -.494E-04 -.350E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.171E-04 0.624E-05 -.453E-05
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.160E-04 0.388E-04 -.867E-04
-.145E+02 -.493E+02 0.135E+03 0.167E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.378E-05 -.243E-04 -.107E-05
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.513E-06 -.574E-04 0.717E-05
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.225E-04 -.282E-05 0.324E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.742E-05 0.482E-04 -.274E-04
-.338E+02 0.382E+02 -.268E+02 0.395E+02 -.412E+02 0.224E+02 -.575E+01 0.295E+01 0.443E+01 -.319E-04 -.232E-04 0.668E-04
0.459E+02 0.541E+02 -.963E+02 -.517E+02 -.587E+02 0.930E+02 0.581E+01 0.461E+01 0.336E+01 0.251E-04 -.363E-04 0.100E-03
0.477E+02 -.760E+02 -.145E+03 -.527E+02 0.826E+02 0.145E+03 0.499E+01 -.661E+01 0.537E+00 0.131E-05 -.580E-04 0.107E-03
-.261E+02 0.751E+02 -.163E+03 0.287E+02 -.828E+02 0.164E+03 -.255E+01 0.774E+01 -.517E+00 0.250E-04 -.340E-04 0.190E-03
0.279E+02 -.240E+01 -.204E+03 -.316E+02 -.169E+00 0.211E+03 0.366E+01 0.258E+01 -.694E+01 0.487E-05 0.501E-04 0.219E-03
-.865E+02 -.132E+01 -.165E+03 0.934E+02 0.154E+01 0.167E+03 -.758E+01 -.170E+00 -.247E+01 0.397E-04 0.504E-04 0.604E-04
-.414E+02 0.175E+02 -.133E+03 0.421E+02 -.179E+02 0.132E+03 -.418E+01 0.233E+01 -.169E+01 -.104E-03 0.536E-04 0.520E-04
0.426E+02 -.332E+02 -.648E+02 -.438E+02 0.335E+02 0.584E+02 0.279E+01 -.114E+01 0.703E+01 -.576E-04 0.614E-04 0.154E-03
-----------------------------------------------------------------------------------------------
-.123E+03 -.329E+02 0.980E+02 0.547E-12 0.995E-13 0.415E-11 0.123E+03 0.330E+02 -.980E+02 -.101E-02 0.434E-03 0.228E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.009230 0.075561 0.090004
3.64319 1.18663 7.19093 -0.079545 -0.051792 -0.060540
2.95231 0.85705 14.26070 -0.052962 0.012496 0.064787
0.98016 3.85214 3.50165 -0.003492 -0.026106 -0.014373
0.91191 3.70066 10.83196 -0.114962 0.509290 -0.635823
3.42637 3.59238 5.35134 -0.006719 0.013169 -0.066772
3.36328 3.36464 12.56368 -0.017323 -0.140746 -0.203635
1.25716 6.12920 8.94385 -0.109694 -0.233759 0.249573
3.70061 6.06168 7.17946 -0.041121 -0.001005 0.056557
3.19159 5.74950 14.45878 0.366919 -0.025659 0.418279
1.10768 8.70983 3.42919 -0.003694 -0.005014 -0.025723
0.86185 8.51466 10.85531 0.320278 -0.153560 -0.073903
3.50580 8.47334 5.34819 -0.025569 -0.026638 -0.070561
3.37182 8.17412 12.63044 -0.025172 0.136718 -0.062588
6.08976 1.66641 9.05526 0.030009 -0.045593 -0.214334
8.47391 0.94253 7.21552 0.079161 -0.032999 -0.094951
7.93550 1.17867 14.44814 -0.009535 0.031223 0.065607
5.81565 3.57445 3.47499 0.049579 -0.010566 0.003369
5.84833 4.11701 10.79491 -0.289726 0.845174 -0.192989
8.25403 3.36542 5.37144 0.012349 0.059619 -0.073493
8.17481 3.43477 12.55494 0.032987 -0.023789 -0.026928
6.16166 6.59339 9.01815 -0.057100 -0.079354 0.116460
8.53625 5.87040 7.14229 0.064459 0.023092 0.035261
7.95996 6.38555 15.23320 0.224824 0.040821 0.085062
5.88685 8.45173 3.45303 0.040322 0.004134 0.015206
5.75108 8.99104 10.84739 0.340644 -0.656019 0.566636
8.35242 8.26439 5.29994 0.009804 0.011187 -0.096210
8.20188 8.33088 12.75737 0.047390 0.025861 -0.022804
9.40361 3.76034 15.25522 -0.038465 0.000275 -0.012093
5.29708 2.11185 15.19300 -0.006970 -0.319690 -0.148874
5.54715 4.98427 16.29800 -1.403448 0.691517 0.174257
0.69799 0.14651 2.41642 -0.013222 -0.015266 0.015693
0.79461 0.27824 10.26788 -0.118206 0.007392 -0.070036
2.93808 2.34424 6.28344 0.006169 0.011534 0.027057
2.90989 1.81429 12.93336 0.020703 0.010799 -0.048412
1.50512 2.61629 2.51596 0.003183 0.036782 0.005996
1.52236 2.69321 9.71735 -0.027136 -0.173609 -0.081764
4.07524 4.76882 6.27120 0.020569 -0.073805 -0.015620
3.50034 4.24699 13.92631 -0.005432 0.172707 0.186564
4.53334 3.00847 4.30796 0.036923 -0.020569 0.002192
4.37021 3.65170 11.25589 -0.508058 -0.691701 1.211647
2.17067 4.24195 4.54961 -0.042706 0.021067 0.011088
1.93841 3.96741 12.02121 0.046635 0.004445 0.036640
2.60550 0.68284 8.34240 0.031160 -0.005390 -0.024677
1.48336 0.66843 14.94248 0.012160 0.021415 -0.000179
0.13701 1.40821 7.86991 -0.042988 0.025952 -0.035693
8.74558 2.23062 15.42807 -0.022576 0.026936 -0.007401
0.49536 5.06854 2.56549 -0.006814 -0.015140 0.017494
0.69133 5.13438 10.09884 -0.293343 0.184302 -0.497382
3.00486 7.23003 6.27931 -0.013564 0.053893 -0.015315
3.69264 6.70447 13.21511 0.013134 -0.235720 0.268110
1.61609 7.42942 2.49391 0.005347 0.001639 0.017010
1.40408 7.58213 9.65039 -0.033474 0.128986 0.034220
4.11017 9.66701 6.28089 0.019949 -0.029010 0.016185
3.67579 9.20781 13.85028 0.021803 -0.041363 -0.033065
4.64460 7.88531 4.34328 0.017077 0.003466 0.024114
4.28641 8.47814 11.32577 0.180098 0.015755 -0.080471
2.27596 9.10900 4.49739 -0.017324 0.024489 0.026564
1.82290 8.40704 12.16848 0.054924 -0.012440 0.039507
2.70045 5.62431 8.39224 0.070107 0.020877 -0.078522
0.28041 6.25708 7.65577 -0.018819 0.064243 -0.088539
8.94725 5.21377 15.91670 0.022937 -0.052401 0.097279
5.43753 9.62382 2.44379 0.010254 -0.010813 0.007570
5.60880 0.78033 10.33861 0.073101 -0.050439 0.247835
7.96584 1.89758 6.00423 -0.027840 0.028166 0.032150
7.65247 1.95345 13.02988 0.011713 0.021675 -0.034547
6.33914 2.30596 2.53196 -0.011489 0.023255 0.001532
6.42018 3.16217 9.60558 0.085729 -0.055417 0.191462
8.56655 4.33340 6.63840 -0.013095 -0.091301 -0.040098
9.00825 4.15941 13.72447 0.002683 0.009423 -0.055759
9.50238 3.20729 4.35038 0.053913 -0.031209 -0.005190
9.22310 3.17975 11.40751 1.065763 -0.330767 -1.727663
6.98005 3.94776 4.55312 -0.048226 0.013054 0.005505
6.88158 4.23857 12.05048 0.019171 0.014335 0.006069
7.39455 0.94838 8.42524 -0.091679 0.024132 0.076626
6.50646 0.96555 15.24219 0.051583 -0.059848 -0.029024
4.95317 1.81032 7.91203 0.074490 0.015622 0.085155
3.83778 1.48466 15.50331 -0.168715 -0.110114 -0.042745
5.40081 4.76328 2.47208 -0.008167 0.000464 -0.016440
5.72889 5.64051 10.25825 -0.184971 0.058311 -0.331940
8.05086 6.77733 5.88571 -0.034826 0.043898 -0.001225
8.18440 6.98804 13.70889 0.047095 0.061617 -0.123112
6.37924 7.16884 2.51406 0.011308 0.014404 0.007447
6.31915 8.09314 9.62248 -0.011526 0.121171 -0.055593
8.66875 9.20291 6.59193 0.009705 -0.027625 0.012736
8.64226 9.52595 13.90852 0.005308 -0.022384 -0.019789
9.59971 8.13111 4.27945 0.065379 -0.027091 0.012694
9.12757 8.07245 11.38136 -0.750478 0.398011 1.691258
7.08244 8.86113 4.48485 -0.056725 0.037858 -0.008005
6.75747 8.82476 12.16027 0.008919 -0.005903 0.004234
7.56425 6.05952 8.42406 -0.020515 -0.007743 -0.008742
6.51316 5.65496 15.20536 0.201545 0.156652 -0.829410
5.06937 6.63853 7.82524 0.007795 0.020011 -0.050588
4.04227 5.77700 15.90201 1.456173 -1.000204 0.335709
5.55897 3.35063 16.18572 -0.128381 0.177940 -0.131420
5.25909 2.56730 13.60842 -0.003251 0.028775 -0.162116
8.06259 7.57037 16.35726 0.004271 0.014622 0.000841
1.17697 3.57608 15.79431 0.078829 -0.016362 0.009328
1.65332 6.26423 14.73679 0.477608 -0.104180 0.095602
6.14481 5.18960 17.81964 -0.438652 0.474655 0.356326
3.62725 6.68686 18.57066 1.927252 -0.962982 1.966365
1.00570 1.09031 2.51267 0.002779 -0.017158 -0.012311
1.94674 2.90037 1.69924 0.006920 -0.016040 -0.002985
0.93543 5.96285 2.56643 0.009680 0.010791 -0.010006
2.04724 7.67811 1.65985 -0.000635 -0.015579 0.004553
5.77267 0.81621 2.53088 0.002515 -0.016099 -0.026583
6.71537 2.57148 1.67677 0.000360 -0.012900 0.005494
5.77530 5.68547 2.53725 0.013034 0.017869 -0.008725
6.76885 7.42156 1.66092 0.004349 -0.018364 0.007918
5.99200 2.18677 13.07496 0.025603 -0.005411 -0.029207
0.79980 0.11589 14.51559 -0.007337 -0.004539 -0.001422
7.46886 8.33387 16.26385 0.006054 0.013069 0.023915
1.46199 2.64070 15.84208 0.013947 -0.000671 0.006931
1.24293 5.94493 15.56110 -0.011022 0.014186 0.051788
7.08909 5.20685 18.09163 -0.661965 0.048616 -0.570833
4.56119 6.15701 18.85363 -3.491161 1.930625 -2.435541
3.31177 6.80712 17.63599 1.574149 -0.890177 0.719235
-----------------------------------------------------------------------------------
total drift: 0.113800 0.087769 0.038967
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.0906790942 eV
energy without entropy= -846.1022749454 energy(sigma->0) = -846.09454438
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.984 0.500 2.115
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.531 2.154
6 0.619 0.975 0.509 2.103
7 0.606 0.928 0.474 2.008
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.952 0.474 2.047
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.517 2.119
13 0.619 0.975 0.508 2.102
14 0.624 0.988 0.518 2.129
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 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.950 0.475 2.044
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 0.897 0.437 1.935
29 0.624 0.960 0.478 2.062
30 0.630 0.985 0.501 2.116
31 0.612 0.930 0.461 2.003
32 1.239 2.973 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 1.237 3.002 0.006 4.245
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 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.236 2.988 0.006 4.229
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
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 4.232
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 4.200
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 2.998 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 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.970 0.008 4.222
79 1.239 2.972 0.009 4.221
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.974 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 3.004 0.006 4.249
93 1.231 3.007 0.005 4.242
94 1.238 2.922 0.005 4.166
95 1.235 2.992 0.005 4.233
96 1.244 2.987 0.010 4.241
97 1.244 2.955 0.011 4.210
98 1.245 2.959 0.011 4.215
99 1.246 2.951 0.011 4.207
100 1.229 2.970 0.009 4.208
101 1.235 2.889 0.009 4.133
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 0.154
114 0.151 0.006 0.000 0.157
115 0.145 0.005 0.000 0.151
116 0.119 0.003 0.000 0.122
117 0.146 0.005 0.000 0.151
--------------------------------------------------
tot 108.05 239.22 16.09 363.37
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): 1059.368
User time (sec): 874.274
System time (sec): 185.094
Elapsed time (sec): 1060.580
Maximum memory used (kb): 944468.
Average memory used (kb): N/A
Minor page faults: 293010
Major page faults: 0
Voluntary context switches: 22820