./iterations/neb0_image02_iter7_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 21:32:31
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 51 1.65 99 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 1.58 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 0.216 0.648- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.568 0.512 0.695- 92 1.61 95 1.65 100 1.67 94 1.71
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 0.897 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 0.688 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 1.58 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 0.669 0.580 0.649- 31 1.61 24 1.62
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.416 0.592 0.679- 10 1.68 31 1.71
95 0.570 0.343 0.691- 30 1.61 31 1.65
96 0.540 0.264 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 0.98 10 1.65
100 0.631 0.532 0.761- 115 0.99 31 1.67
101 0.371 0.687 0.792- 117 0.96 116 1.13
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 0.767 0.855 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 0.729 0.534 0.772- 100 0.99
116 0.469 0.631 0.804- 101 1.13
117 0.342 0.698 0.753- 101 0.96
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
0.302978570 0.087960180 0.608715300
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345104580 0.345322520 0.536271220
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.327868490 0.590017530 0.617302740
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.345983130 0.838896080 0.539122570
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814356720 0.120963540 0.616710000
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.838902430 0.352491540 0.535893590
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.817036020 0.655414340 0.650234970
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.841682810 0.854971370 0.544533560
0.965074420 0.385907850 0.651137340
0.543547240 0.216493960 0.648481210
0.567646420 0.512016100 0.695207920
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.298701130 0.186187100 0.552050090
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.359157170 0.435838730 0.594429540
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.198872980 0.407141600 0.513128580
0.267386660 0.070075480 0.356091680
0.152202880 0.068658570 0.637811830
0.014060210 0.144516440 0.335923740
0.897471680 0.228959800 0.658540430
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.378912240 0.687989510 0.564068660
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.377192340 0.944928250 0.591193690
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187026580 0.862804020 0.519409880
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.918335400 0.535083390 0.679426920
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785306880 0.200475880 0.556169070
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924380860 0.426877030 0.585813860
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706180330 0.435003870 0.514374290
0.758857240 0.097326340 0.359627710
0.667748030 0.099048910 0.650615520
0.508313220 0.185781620 0.337721450
0.393807500 0.152298060 0.661766160
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.839815550 0.717180170 0.585146270
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.886890760 0.977601180 0.593678850
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693440540 0.905651830 0.519060360
0.776272950 0.621851440 0.359577360
0.668636730 0.580369280 0.648902820
0.520238550 0.681272050 0.334016810
0.416139890 0.592248470 0.678997410
0.570386950 0.343495250 0.690903000
0.539746070 0.263594540 0.580888660
0.827444360 0.776947110 0.698217040
0.120797880 0.366971240 0.674160590
0.169733850 0.642911280 0.628985960
0.630601270 0.532343620 0.761059370
0.371289140 0.686632880 0.792220400
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
0.614938920 0.224469570 0.558127550
0.082074760 0.011938190 0.619582350
0.766512270 0.855298480 0.694229300
0.150015540 0.270970330 0.676187420
0.127405850 0.610140180 0.664165430
0.729016460 0.534163150 0.772247220
0.468830810 0.631192640 0.804355470
0.341950740 0.697571200 0.753272540
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
0.30297857 0.08796018 0.60871530
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34510458 0.34532252 0.53627122
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.32786849 0.59001753 0.61730274
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34598313 0.83889608 0.53912257
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81435672 0.12096354 0.61671000
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83890243 0.35249154 0.53589359
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81703602 0.65541434 0.65023497
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84168281 0.85497137 0.54453356
0.96507442 0.38590785 0.65113734
0.54354724 0.21649396 0.64848121
0.56764642 0.51201610 0.69520792
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29870113 0.18618710 0.55205009
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.35915717 0.43583873 0.59442954
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19887298 0.40714160 0.51312858
0.26738666 0.07007548 0.35609168
0.15220288 0.06865857 0.63781183
0.01406021 0.14451644 0.33592374
0.89747168 0.22895980 0.65854043
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.37891224 0.68798951 0.56406866
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37719234 0.94492825 0.59119369
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18702658 0.86280402 0.51940988
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.91833540 0.53508339 0.67942692
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78530688 0.20047588 0.55616907
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92438086 0.42687703 0.58581386
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70618033 0.43500387 0.51437429
0.75885724 0.09732634 0.35962771
0.66774803 0.09904891 0.65061552
0.50831322 0.18578162 0.33772145
0.39380750 0.15229806 0.66176616
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.83981555 0.71718017 0.58514627
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88689076 0.97760118 0.59367885
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69344054 0.90565183 0.51906036
0.77627295 0.62185144 0.35957736
0.66863673 0.58036928 0.64890282
0.52023855 0.68127205 0.33401681
0.41613989 0.59224847 0.67899741
0.57038695 0.34349525 0.69090300
0.53974607 0.26359454 0.58088866
0.82744436 0.77694711 0.69821704
0.12079788 0.36697124 0.67416059
0.16973385 0.64291128 0.62898596
0.63060127 0.53234362 0.76105937
0.37128914 0.68663288 0.79222040
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
0.61493892 0.22446957 0.55812755
0.08207476 0.01193819 0.61958235
0.76651227 0.85529848 0.69422930
0.15001554 0.27097033 0.67618742
0.12740585 0.61014018 0.66416543
0.72901646 0.53416315 0.77224722
0.46883081 0.63119264 0.80435547
0.34195074 0.69757120 0.75327254
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.95232014 0.85711214 14.26078726
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36280946 3.36493314 12.56359054
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.19485548 5.74931962 14.46197106
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.37137033 8.17447185 12.63039105
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93535247 1.17870744 14.44808453
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17453373 3.43479036 12.55474354
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.96146043 6.38656706 15.23349680
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20162664 8.33111462 12.75715799
9.40399397 3.76040958 15.25463724
5.29649824 2.10958642 15.19241027
5.53132836 4.98924872 16.28710868
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91063940 1.81426668 12.93325285
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.49974239 4.24695205 13.92610505
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93788196 3.96731804 12.02141217
2.60550118 0.68283790 8.34240193
1.48311357 0.66903108 14.94245145
0.13700719 1.40821444 7.86991389
8.74525124 2.23105756 15.42807446
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.69224212 6.70398994 13.21482006
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67548286 9.20768325 13.85029659
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82244684 8.40743847 12.16856846
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.94855400 5.21402378 15.91739647
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65228154 1.95350113 13.02975100
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00746290 4.15962638 13.72425965
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88124711 4.23881691 12.05059627
7.39454778 0.94837900 8.42524291
6.50675048 0.96516427 15.24241221
4.95316668 1.81031556 7.91203006
3.83738630 1.48404103 15.50364583
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.18343146 6.98843307 13.70861957
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64214737 9.52605873 13.90851812
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75710652 8.82496124 12.16038001
7.56425203 6.05951942 8.42406333
6.51541026 5.65530398 15.20228762
5.06937091 6.63853286 7.82523894
4.05500025 5.77105861 15.90733404
5.55803296 3.34712763 16.18625440
5.25945842 2.56854955 13.60887364
8.06288263 7.57082126 16.35760538
1.17709320 3.57588519 15.79401857
1.65394095 6.26473324 14.73568180
6.14478057 5.18732658 17.82985538
3.61796019 6.69077051 18.55988602
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
5.99216162 2.18730332 13.07563364
0.79976273 0.11632954 14.51537703
7.46914084 8.33430208 16.26418189
1.46179943 2.64042161 15.84150250
1.24148337 5.94540116 15.55985516
7.10376967 5.20505667 18.09196075
4.56843744 6.15054307 18.84418256
3.33207743 6.79735700 17.64742802
--------------------------------------------------------------------------------------------------------
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 426144. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12078. 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) : 0.4226240E+04 (-0.2385725E+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 = 45875.61652802
-Hartree energ DENC = -75990.58195914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.32375720
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.02689940
eigenvalues EBANDS = -1931.15135380
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.23998929 eV
energy without entropy = 4226.26688869 energy(sigma->0) = 4226.24895575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4655589E+04 (-0.4555038E+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 = 45875.61652802
-Hartree energ DENC = -75990.58195914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.32375720
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01259817
eigenvalues EBANDS = -6586.77962281
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.34878216 eV
energy without entropy = -429.36138033 energy(sigma->0) = -429.35298155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129902E+03 (-0.5107624E+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 = 45875.61652802
-Hartree energ DENC = -75990.58195914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.32375720
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159794
eigenvalues EBANDS = -7099.76881718
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.33897675 eV
energy without entropy = -942.35057469 energy(sigma->0) = -942.34284273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1227486E+02 (-0.1222913E+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 = 45875.61652802
-Hartree energ DENC = -75990.58195914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.32375720
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -7112.04367486
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.61383655 eV
energy without entropy = -954.62543238 energy(sigma->0) = -954.61770182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4040251E+00 (-0.4034715E+00)
number of electron 559.9999765 magnetization
augmentation part 51.8781773 magnetization
Broyden mixing:
rms(total) = 0.81190E+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 = 45875.61652802
-Hartree energ DENC = -75990.58195914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.32375720
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -7112.44769996
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.01786164 eV
energy without entropy = -955.02945747 energy(sigma->0) = -955.02172692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081246E+03 (-0.4717610E+02)
number of electron 559.9999809 magnetization
augmentation part 42.2200117 magnetization
Broyden mixing:
rms(total) = 0.37593E+01 rms(broyden)= 0.37570E+01
rms(prec ) = 0.37920E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1326
1.1326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61652802
-Hartree energ DENC = -77296.66004773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.24810017
PAW double counting = 45870.19689316 -45473.55929042
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5758.46422013
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89327013 eV
energy without entropy = -846.90486594 energy(sigma->0) = -846.89713540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.4601820E+00 (-0.1434529E+01)
number of electron 559.9999811 magnetization
augmentation part 41.5480543 magnetization
Broyden mixing:
rms(total) = 0.14620E+01 rms(broyden)= 0.14618E+01
rms(prec ) = 0.14900E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
1.2781 1.2781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61652802
-Hartree energ DENC = -77503.06015224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.23273016
PAW double counting = 65425.61785882 -65028.63285200
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5562.93596772
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43308813 eV
energy without entropy = -846.44468398 energy(sigma->0) = -846.43695341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3305787E+00 (-0.9580198E-01)
number of electron 559.9999810 magnetization
augmentation part 41.7610667 magnetization
Broyden mixing:
rms(total) = 0.59340E+00 rms(broyden)= 0.59338E+00
rms(prec ) = 0.61070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5589
1.0863 1.0863 2.5043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61652802
-Hartree energ DENC = -77600.54217962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.19022559
PAW double counting = 75457.04739210 -75060.11845535
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5469.02478701
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10250944 eV
energy without entropy = -846.11410528 energy(sigma->0) = -846.10637472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4081219E-01 (-0.4182801E-01)
number of electron 559.9999810 magnetization
augmentation part 41.6852023 magnetization
Broyden mixing:
rms(total) = 0.86566E-01 rms(broyden)= 0.86523E-01
rms(prec ) = 0.97059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4898
2.5221 1.3721 1.0326 1.0326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61652802
-Hartree energ DENC = -77725.41945905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.08625662
PAW double counting = 83292.98758269 -82896.63921453
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5349.42215784
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06169724 eV
energy without entropy = -846.07329309 energy(sigma->0) = -846.06556253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.6158128E-02 (-0.6609275E-02)
number of electron 559.9999810 magnetization
augmentation part 41.6456269 magnetization
Broyden mixing:
rms(total) = 0.59538E-01 rms(broyden)= 0.59511E-01
rms(prec ) = 0.67949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3884
2.5558 1.6572 1.0228 1.0228 0.6832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61652802
-Hartree energ DENC = -77747.85128196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.60314001
PAW double counting = 82858.96043389 -82462.57658839
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5327.54885378
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06785537 eV
energy without entropy = -846.07945122 energy(sigma->0) = -846.07172065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.4217765E-03 (-0.6561157E-03)
number of electron 559.9999810 magnetization
augmentation part 41.6573566 magnetization
Broyden mixing:
rms(total) = 0.32313E-01 rms(broyden)= 0.32310E-01
rms(prec ) = 0.41485E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4809
2.5089 2.3055 1.0252 1.0252 1.0102 1.0102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61652802
-Hartree energ DENC = -77759.73914311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.72680311
PAW double counting = 82628.16049898 -82231.69392446
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5315.86696297
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06743359 eV
energy without entropy = -846.07902944 energy(sigma->0) = -846.07129888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.9727998E-03 (-0.6908843E-03)
number of electron 559.9999810 magnetization
augmentation part 41.6584250 magnetization
Broyden mixing:
rms(total) = 0.11422E-01 rms(broyden)= 0.11411E-01
rms(prec ) = 0.20702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5121
2.9794 2.5164 1.1507 1.1507 0.8969 0.9452 0.9452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61652802
-Hartree energ DENC = -77777.34802249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.86919112
PAW double counting = 82301.16020512 -81904.62448566
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5298.47058935
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06840639 eV
energy without entropy = -846.08000224 energy(sigma->0) = -846.07227168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.3109366E-02 (-0.4303373E-03)
number of electron 559.9999810 magnetization
augmentation part 41.6627712 magnetization
Broyden mixing:
rms(total) = 0.13017E-01 rms(broyden)= 0.13011E-01
rms(prec ) = 0.17264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5070
3.1193 2.5410 1.1664 1.1664 1.1561 1.1561 0.8753 0.8753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61652802
-Hartree energ DENC = -77790.36923020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.94529266
PAW double counting = 82214.66830268 -81818.08942122
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.57175454
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07151576 eV
energy without entropy = -846.08311161 energy(sigma->0) = -846.07538104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3927975E-02 (-0.2602451E-03)
number of electron 559.9999810 magnetization
augmentation part 41.6613893 magnetization
Broyden mixing:
rms(total) = 0.88132E-02 rms(broyden)= 0.88049E-02
rms(prec ) = 0.11780E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6418
3.6289 2.4198 2.4198 1.1757 1.1757 0.8856 1.0155 1.0277 1.0277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61652802
-Hartree energ DENC = -77798.08152235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.97299799
PAW double counting = 82268.34952942 -81871.77386875
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.88787492
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07544374 eV
energy without entropy = -846.08703959 energy(sigma->0) = -846.07930902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.5130685E-02 (-0.1439621E-03)
number of electron 559.9999810 magnetization
augmentation part 41.6599172 magnetization
Broyden mixing:
rms(total) = 0.42715E-02 rms(broyden)= 0.42654E-02
rms(prec ) = 0.56178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7348
4.9535 2.7887 2.4732 1.0818 1.0818 1.1044 1.1044 0.8741 0.9433 0.9433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61652802
-Hartree energ DENC = -77807.69195832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.00674787
PAW double counting = 82366.26611266 -81969.69679175
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5268.30997974
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08057442 eV
energy without entropy = -846.09217027 energy(sigma->0) = -846.08443970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.1759902E-02 (-0.3717530E-04)
number of electron 559.9999810 magnetization
augmentation part 41.6586936 magnetization
Broyden mixing:
rms(total) = 0.35988E-02 rms(broyden)= 0.35976E-02
rms(prec ) = 0.42308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6957
5.3010 2.8074 2.4613 0.9985 0.9985 1.0127 1.0127 1.1552 1.1552 0.8233
0.9272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61652802
-Hartree energ DENC = -77811.01759196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.00951066
PAW double counting = 82369.33100576 -81972.76551217
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5264.98504148
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08233432 eV
energy without entropy = -846.09393017 energy(sigma->0) = -846.08619961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.8377388E-03 (-0.1744759E-04)
number of electron 559.9999810 magnetization
augmentation part 41.6589582 magnetization
Broyden mixing:
rms(total) = 0.24326E-02 rms(broyden)= 0.24312E-02
rms(prec ) = 0.29268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7310
5.6969 2.8060 2.4526 1.4095 1.4095 1.1497 1.0537 1.0537 0.9102 0.9102
0.9598 0.9598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61652802
-Hartree energ DENC = -77811.84522526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.00555389
PAW double counting = 82356.93187476 -81960.36632540
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5264.15434492
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08317206 eV
energy without entropy = -846.09476791 energy(sigma->0) = -846.08703735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2319
total energy-change (2. order) :-0.7642912E-03 (-0.2746689E-05)
number of electron 559.9999810 magnetization
augmentation part 41.6591842 magnetization
Broyden mixing:
rms(total) = 0.13208E-02 rms(broyden)= 0.13205E-02
rms(prec ) = 0.17004E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8617
6.8798 3.2453 2.5231 2.4169 1.1691 1.1691 0.8545 1.0439 1.0439 0.9878
0.9878 0.9407 0.9407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61652802
-Hartree energ DENC = -77812.58607071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.00233172
PAW double counting = 82347.30174368 -81950.73690308
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5263.41033283
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08393635 eV
energy without entropy = -846.09553220 energy(sigma->0) = -846.08780164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.5448447E-03 (-0.3687454E-05)
number of electron 559.9999810 magnetization
augmentation part 41.6594491 magnetization
Broyden mixing:
rms(total) = 0.77901E-03 rms(broyden)= 0.77846E-03
rms(prec ) = 0.92722E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8676
7.1678 3.3535 2.6158 2.4680 1.3201 1.3201 0.9654 0.9654 0.8726 0.8726
1.0308 1.0308 1.0820 1.0820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61652802
-Hartree energ DENC = -77813.28010826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.99951172
PAW double counting = 82341.50828768 -81944.94426013
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5262.71320706
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08448120 eV
energy without entropy = -846.09607705 energy(sigma->0) = -846.08834648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2787
total energy-change (2. order) :-0.1096949E-03 (-0.4156026E-05)
number of electron 559.9999810 magnetization
augmentation part 41.6592506 magnetization
Broyden mixing:
rms(total) = 0.78465E-03 rms(broyden)= 0.78329E-03
rms(prec ) = 0.85764E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8124
7.3371 3.4673 2.7507 2.4664 1.2071 1.2071 0.9721 0.9721 1.1220 1.1220
0.8904 0.8857 0.8857 0.9505 0.9505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61652802
-Hartree energ DENC = -77813.41377415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.00233528
PAW double counting = 82341.92481480 -81945.36022672
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5262.58303496
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08459089 eV
energy without entropy = -846.09618674 energy(sigma->0) = -846.08845618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2611217E-04 (-0.5005403E-06)
number of electron 559.9999810 magnetization
augmentation part 41.6594001 magnetization
Broyden mixing:
rms(total) = 0.59083E-03 rms(broyden)= 0.59078E-03
rms(prec ) = 0.64119E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7878
7.3243 3.5655 2.7737 2.4382 1.3954 1.3954 1.1978 1.0453 1.0453 0.9383
0.9383 0.8536 0.9626 0.9626 0.8844 0.8844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61652802
-Hartree energ DENC = -77813.44035282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.00167358
PAW double counting = 82341.48139539 -81944.91607657
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5262.55655145
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08461700 eV
energy without entropy = -846.09621286 energy(sigma->0) = -846.08848229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1865200E-04 (-0.1831936E-06)
number of electron 559.9999810 magnetization
augmentation part 41.6593903 magnetization
Broyden mixing:
rms(total) = 0.33607E-03 rms(broyden)= 0.33600E-03
rms(prec ) = 0.37683E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8963
7.8894 4.5599 2.9046 2.4846 2.0740 1.3189 1.3189 0.9905 0.9905 0.9554
0.9554 1.0549 1.0029 1.0029 0.9320 0.9013 0.9013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61652802
-Hartree energ DENC = -77813.46477399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.00247149
PAW double counting = 82342.83498595 -81946.26940740
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5262.53320657
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08463566 eV
energy without entropy = -846.09623151 energy(sigma->0) = -846.08850094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1513732E-04 (-0.2389963E-06)
number of electron 559.9999810 magnetization
augmentation part 41.6593820 magnetization
Broyden mixing:
rms(total) = 0.12003E-03 rms(broyden)= 0.11975E-03
rms(prec ) = 0.14294E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8718
7.9865 4.7132 2.9005 2.5030 2.2241 1.2755 1.2755 1.0095 1.0095 0.9634
0.9634 1.1169 1.0557 1.0557 0.9862 0.9009 0.9009 0.8522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61652802
-Hartree energ DENC = -77813.53640632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.00299713
PAW double counting = 82343.33865498 -81946.77266105
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5262.46253039
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08465079 eV
energy without entropy = -846.09624664 energy(sigma->0) = -846.08851608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2143177E-05 (-0.7157093E-07)
number of electron 559.9999810 magnetization
augmentation part 41.6593820 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.61652802
-Hartree energ DENC = -77813.55625555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.00322543
PAW double counting = 82343.72310851 -81947.15717605
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5262.44285013
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08465294 eV
energy without entropy = -846.09624879 energy(sigma->0) = -846.08851822
--------------------------------------------------------------------------------------------------------
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 -90.2888 2 -90.2916 3 -90.2282 4 -89.9572 5 -90.0397
6 -90.2189 7 -90.3930 8 -90.1680 9 -90.2340 10 -90.2752
11 -89.9287 12 -90.4078 13 -90.2060 14 -90.3188 15 -90.4435
16 -90.2721 17 -91.1517 18 -89.9735 19 -90.3795 20 -90.1902
21 -90.4480 22 -90.2309 23 -90.1649 24 -90.6193 25 -89.9515
26 -90.5649 27 -90.1840 28 -91.1984 29 -90.7499 30 -90.5964
31 -90.7475 32 -75.4457 33 -76.2857 34 -76.1461 35 -75.9966
36 -76.4612 37 -76.1016 38 -76.1387 39 -75.9501 40 -76.0626
41 -76.2174 42 -76.0701 43 -75.7068 44 -76.1829 45 -76.2821
46 -76.1829 47 -76.6998 48 -75.4757 49 -75.9549 50 -76.0979
51 -76.1884 52 -76.4279 53 -76.1972 54 -76.1543 55 -76.2211
56 -76.0499 57 -76.3209 58 -76.0494 59 -76.3484 60 -76.1084
61 -76.0624 62 -76.4602 63 -75.4778 64 -76.4974 65 -76.1284
66 -76.9100 67 -76.5161 68 -76.4150 69 -76.1115 70 -76.5700
71 -76.0724 72 -76.3453 73 -76.0575 74 -76.5365 75 -76.2615
76 -76.7308 77 -76.2799 78 -76.3587 79 -75.5058 80 -76.0986
81 -76.0843 82 -76.5228 83 -76.4995 84 -76.2302 85 -76.1540
86 -76.9222 87 -76.0480 88 -76.5131 89 -76.0394 90 -76.4770
91 -76.1690 92 -76.3338 93 -76.1799 94 -76.1202 95 -76.5967
96 -76.5526 97 -76.2590 98 -76.3717 99 -76.0891 100 -76.2054
101 -74.5163 102 -38.9337 103 -40.6722 104 -38.9703 105 -40.6238
106 -38.9508 107 -40.7232 108 -38.9815 109 -40.7039 110 -40.4764
111 -40.2982 112 -40.5255 113 -40.2554 114 -40.1577 115 -40.3261
116 -37.7102 117 -38.9223
E-fermi : -1.0203 XC(G=0): -6.1555 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -21.8470 2.00000
4 -21.7027 2.00000
5 -21.6259 2.00000
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206 -4.2698 2.00000
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254 -3.1636 2.00000
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258 -3.0909 2.00000
259 -3.0741 2.00000
260 -3.0521 2.00000
261 -3.0363 2.00000
262 -3.0210 2.00000
263 -3.0070 2.00000
264 -2.9797 2.00000
265 -2.9684 2.00000
266 -2.9515 2.00000
267 -2.9212 2.00000
268 -2.8614 2.00000
269 -2.8357 2.00000
270 -2.7999 2.00000
271 -2.7437 2.00000
272 -2.7194 2.00000
273 -2.6873 2.00000
274 -2.6511 2.00000
275 -2.5675 2.00000
276 -2.5061 2.00000
277 -2.4568 2.00000
278 -2.4296 2.00000
279 -2.2087 2.00000
280 -1.1887 2.00005
281 2.5465 -0.00000
282 3.1273 -0.00000
283 3.5693 -0.00000
284 3.8777 -0.00000
285 4.3801 0.00000
286 4.4467 0.00000
287 4.4775 0.00000
288 4.5742 0.00000
289 4.6012 0.00000
290 4.7942 0.00000
291 4.8506 0.00000
292 4.8565 0.00000
293 5.1591 0.00000
294 5.1970 0.00000
295 5.2378 0.00000
296 5.2633 0.00000
297 5.3169 0.00000
298 5.3785 0.00000
299 5.4037 0.00000
300 5.4665 0.00000
301 5.5663 0.00000
302 5.5934 0.00000
303 5.6752 0.00000
304 5.7511 0.00000
305 5.8243 0.00000
306 5.8761 0.00000
307 5.9644 0.00000
308 5.9881 0.00000
309 6.0174 0.00000
310 6.0925 0.00000
311 6.1940 0.00000
312 6.2218 0.00000
313 6.2422 0.00000
314 6.2773 0.00000
315 6.3288 0.00000
316 6.3375 0.00000
317 6.3730 0.00000
318 6.4042 0.00000
319 6.4093 0.00000
320 6.4538 0.00000
321 6.5319 0.00000
322 6.5442 0.00000
323 6.5722 0.00000
324 6.5985 0.00000
325 6.6447 0.00000
326 6.6505 0.00000
327 6.6761 0.00000
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331 6.8042 0.00000
332 6.8347 0.00000
333 6.8660 0.00000
334 6.8841 0.00000
335 6.8878 0.00000
336 6.9272 0.00000
337 6.9739 0.00000
338 7.0072 0.00000
339 7.0511 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9254 2.00000
3 -21.7886 2.00000
4 -21.6824 2.00000
5 -21.6526 2.00000
6 -21.5715 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
19.208 26.803 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002
26.803 37.408 -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
-0.001 -0.001 -0.000 4.283 -0.000 -0.000 7.987 -0.000
-0.001 -0.001 0.000 -0.000 4.283 0.000 -0.000 7.987
-0.004 -0.005 7.988 -0.000 0.000 14.907 -0.001 0.000
-0.001 -0.001 -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 0.015 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
0.015 -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 57520.38987 57510.34155-69155.30345 -61.86481 385.42313 -135.26990
Hartree 67483.68458 67212.45083-56882.49609 7.43654 434.43615 -100.33373
E(xc) -2610.08818 -2608.63700 -2610.12331 0.54778 -0.21523 -0.18880
Local ************************118138.28940 62.01763 -842.07971 210.49743
n-local -798.97333 -793.96150 -781.30622 -10.81059 -4.85940 -0.08137
augment 335.45934 332.09155 329.70734 0.96492 1.88688 1.50203
Kinetic 10526.50897 10475.04368 10435.56637 13.93374 29.57283 17.80804
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.7599481 -25.6404460 -42.0687590 12.2252081 4.1646372 -6.0662942
in kB -18.5533872 -18.4673168 -30.2996718 8.8051039 2.9995451 -4.3691977
external PRESSURE = -22.4401253 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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0.823E+02 -.924E+02 -.705E+03 -.981E+02 0.104E+03 0.740E+03 0.185E+02 -.130E+02 -.314E+02 -.809E-03 0.569E-03 0.748E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.349E-05 -.386E-04 -.287E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.176E-04 -.488E-04 -.547E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.109E-04 -.115E-04 -.167E-05
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.247E-05 0.546E-04 -.130E-03
-.145E+02 -.493E+02 0.135E+03 0.167E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 0.209E-06 -.286E-04 0.877E-06
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.755E-05 -.599E-04 -.741E-05
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.262E-04 -.182E-04 0.368E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.422E-05 0.613E-04 -.547E-04
-.337E+02 0.383E+02 -.269E+02 0.395E+02 -.412E+02 0.224E+02 -.575E+01 0.296E+01 0.442E+01 -.397E-04 -.277E-04 0.653E-04
0.459E+02 0.541E+02 -.963E+02 -.517E+02 -.587E+02 0.929E+02 0.581E+01 0.461E+01 0.336E+01 0.117E-05 -.682E-04 0.840E-04
0.477E+02 -.760E+02 -.145E+03 -.527E+02 0.826E+02 0.145E+03 0.499E+01 -.661E+01 0.536E+00 -.209E-04 -.484E-04 0.112E-03
-.261E+02 0.751E+02 -.163E+03 0.287E+02 -.828E+02 0.164E+03 -.255E+01 0.774E+01 -.515E+00 0.300E-04 -.488E-04 0.218E-03
0.278E+02 -.246E+01 -.203E+03 -.315E+02 -.815E-01 0.210E+03 0.366E+01 0.257E+01 -.691E+01 0.929E-05 0.589E-04 0.254E-03
-.854E+02 -.124E+01 -.163E+03 0.916E+02 0.144E+01 0.165E+03 -.730E+01 -.163E+00 -.228E+01 0.127E-04 0.525E-04 0.779E-04
-.397E+02 0.165E+02 -.133E+03 0.399E+02 -.166E+02 0.132E+03 -.393E+01 0.219E+01 -.158E+01 -.101E-03 0.488E-04 0.695E-04
0.422E+02 -.328E+02 -.605E+02 -.441E+02 0.333E+02 0.519E+02 0.293E+01 -.118E+01 0.798E+01 -.716E-04 0.698E-04 0.168E-03
-----------------------------------------------------------------------------------------------
-.126E+03 -.323E+02 0.968E+02 -.924E-13 -.526E-12 0.902E-12 0.126E+03 0.324E+02 -.968E+02 -.110E-02 0.576E-03 0.246E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.008926 0.074318 0.084756
3.64319 1.18663 7.19093 -0.079268 -0.051936 -0.065698
2.95232 0.85711 14.26079 -0.066403 0.014660 0.074296
0.98016 3.85214 3.50165 -0.003409 -0.026089 -0.019377
0.91191 3.70066 10.83196 -0.128802 0.506674 -0.647539
3.42637 3.59238 5.35134 -0.006660 0.013081 -0.072004
3.36281 3.36493 12.56359 -0.006014 -0.166692 -0.235563
1.25716 6.12920 8.94385 -0.109806 -0.234717 0.243511
3.70061 6.06168 7.17946 -0.040839 -0.001224 0.051073
3.19486 5.74932 14.46197 0.282352 -0.001293 0.333294
1.10768 8.70983 3.42919 -0.003584 -0.005001 -0.030674
0.86185 8.51466 10.85531 0.307529 -0.151385 -0.085760
3.50580 8.47334 5.34819 -0.025431 -0.026570 -0.075762
3.37137 8.17447 12.63039 -0.021366 0.141034 -0.074795
6.08976 1.66641 9.05526 0.030530 -0.046778 -0.218374
8.47391 0.94253 7.21552 0.078563 -0.033638 -0.099775
7.93535 1.17871 14.44808 -0.004501 0.040989 0.078059
5.81565 3.57445 3.47499 0.049910 -0.010580 -0.002130
5.84833 4.11701 10.79491 -0.284413 0.845880 -0.196550
8.25403 3.36542 5.37144 0.012287 0.059987 -0.078682
8.17453 3.43479 12.55474 0.029449 -0.024642 -0.022099
6.16166 6.59339 9.01815 -0.056152 -0.080317 0.111790
8.53625 5.87040 7.14229 0.063617 0.022300 0.030301
7.96146 6.38657 15.23350 0.194472 0.003358 0.108219
5.88685 8.45173 3.45303 0.040638 0.003910 0.009914
5.75108 8.99104 10.84739 0.345792 -0.652238 0.561593
8.35242 8.26439 5.29994 0.009793 0.011632 -0.101358
8.20163 8.33111 12.75716 0.049854 0.025134 -0.012685
9.40399 3.76041 15.25464 -0.074374 0.008951 0.009875
5.29650 2.10959 15.19241 0.028826 -0.274410 -0.109215
5.53133 4.98925 16.28711 -0.614324 0.405274 0.738413
0.69799 0.14651 2.41642 -0.012952 -0.015954 0.017708
0.79461 0.27824 10.26788 -0.117074 0.006358 -0.067995
2.93808 2.34424 6.28344 0.006344 0.010158 0.029812
2.91064 1.81427 12.93325 0.018663 0.015560 -0.046947
1.50512 2.61629 2.51596 0.003143 0.037314 0.007978
1.52236 2.69321 9.71735 -0.025950 -0.171178 -0.077803
4.07524 4.76882 6.27120 0.020763 -0.072476 -0.012783
3.49974 4.24695 13.92611 0.006323 0.234801 0.259540
4.53334 3.00847 4.30796 0.035687 -0.020739 0.005065
4.37021 3.65170 11.25589 -0.520045 -0.689356 1.221393
2.17067 4.24195 4.54961 -0.041241 0.020872 0.013868
1.93788 3.96732 12.02141 0.060614 0.006554 0.049510
2.60550 0.68284 8.34240 0.030049 -0.005470 -0.021826
1.48311 0.66903 14.94245 0.016682 0.018483 -0.007822
0.13701 1.40821 7.86991 -0.041161 0.026174 -0.032773
8.74525 2.23106 15.42807 -0.017786 0.021312 -0.017778
0.49536 5.06854 2.56549 -0.006537 -0.015800 0.019540
0.69133 5.13438 10.09884 -0.291585 0.182984 -0.494383
3.00486 7.23003 6.27931 -0.013408 0.052431 -0.012478
3.69224 6.70399 13.21482 0.024759 -0.260312 0.337964
1.61609 7.42942 2.49391 0.005308 0.002196 0.018902
1.40408 7.58213 9.65039 -0.032173 0.130386 0.038407
4.11017 9.66701 6.28089 0.020089 -0.027846 0.018897
3.67548 9.20768 13.85030 0.023728 -0.048839 -0.031641
4.64460 7.88531 4.34328 0.015850 0.003294 0.026953
4.28641 8.47814 11.32577 0.167685 0.009372 -0.070013
2.27596 9.10900 4.49739 -0.015885 0.024274 0.029374
1.82245 8.40744 12.16857 0.069829 -0.018488 0.049897
2.70045 5.62431 8.39224 0.068930 0.020771 -0.075413
0.28041 6.25708 7.65577 -0.017031 0.064383 -0.085425
8.94855 5.21402 15.91740 0.034089 -0.045125 0.074062
5.43753 9.62382 2.44379 0.010354 -0.011527 0.009717
5.60880 0.78033 10.33861 0.071704 -0.051920 0.249197
7.96584 1.89758 6.00423 -0.027456 0.026876 0.034817
7.65228 1.95350 13.02975 0.010743 0.020360 -0.037426
6.33914 2.30596 2.53196 -0.011622 0.023805 0.003670
6.42018 3.16217 9.60558 0.084719 -0.054331 0.193833
8.56655 4.33340 6.63840 -0.012649 -0.090074 -0.037399
9.00746 4.15963 13.72426 0.013544 0.013551 -0.053345
9.50238 3.20729 4.35038 0.052811 -0.031620 -0.002487
9.22310 3.17975 11.40751 1.066128 -0.330420 -1.728343
6.98005 3.94776 4.55312 -0.046701 0.012840 0.008434
6.88125 4.23882 12.05060 0.021092 0.012049 0.003442
7.39455 0.94838 8.42524 -0.092607 0.024398 0.079014
6.50675 0.96516 15.24241 0.053418 -0.080907 -0.041982
4.95317 1.81032 7.91203 0.075592 0.015817 0.087604
3.83739 1.48404 15.50365 -0.194534 -0.132783 -0.057540
5.40081 4.76328 2.47208 -0.008104 -0.000263 -0.014161
5.72889 5.64051 10.25825 -0.186614 0.058132 -0.330693
8.05086 6.77733 5.88571 -0.034432 0.042610 0.001493
8.18343 6.98843 13.70862 0.065545 0.071301 -0.133568
6.37924 7.16884 2.51406 0.011173 0.015134 0.009584
6.31915 8.09314 9.62248 -0.012459 0.122022 -0.052879
8.66875 9.20291 6.59193 0.010062 -0.026504 0.015474
8.64215 9.52606 13.90852 0.008135 -0.025024 -0.026053
9.59971 8.13111 4.27945 0.064250 -0.027500 0.015393
9.12757 8.07245 11.38136 -0.750101 0.399035 1.688608
7.08244 8.86113 4.48485 -0.055250 0.037662 -0.005187
6.75711 8.82496 12.16038 0.008970 -0.005952 0.002041
7.56425 6.05952 8.42406 -0.021546 -0.007433 -0.006162
6.51541 5.65530 15.20229 0.101246 0.105516 -0.752517
5.06937 6.63853 7.82524 0.008919 0.020190 -0.047990
4.05500 5.77106 15.90733 0.995471 -0.827938 0.091133
5.55803 3.34713 16.18625 -0.150199 0.388451 -0.137296
5.25946 2.56855 13.60887 -0.010248 0.018654 -0.173896
8.06288 7.57082 16.35761 0.010815 0.023139 -0.000480
1.17709 3.57589 15.79402 0.094171 -0.015337 0.005188
1.65394 6.26473 14.73568 0.573461 -0.140434 0.157151
6.14478 5.18733 17.82986 -0.237967 0.449836 0.030779
3.61796 6.69077 18.55989 2.684342 -1.326775 3.321122
1.00570 1.09031 2.51267 0.002893 -0.017121 -0.012723
1.94674 2.90037 1.69924 0.007008 -0.016184 -0.003643
0.93543 5.96285 2.56643 0.009810 0.010793 -0.010439
2.04724 7.67811 1.65985 -0.000561 -0.015757 0.003973
5.77267 0.81621 2.53088 0.002702 -0.015957 -0.027037
6.71537 2.57148 1.67677 0.000448 -0.013000 0.004620
5.77530 5.68547 2.53725 0.013217 0.017859 -0.009252
6.76885 7.42156 1.66092 0.004457 -0.018636 0.007079
5.99216 2.18730 13.07563 0.025299 -0.003996 -0.033806
0.79976 0.11633 14.51538 -0.009649 -0.003133 0.000236
7.46914 8.33430 16.26418 0.007376 0.012704 0.025789
1.46180 2.64042 15.84150 0.014278 -0.003619 0.008928
1.24148 5.94540 15.55986 -0.011053 0.024299 0.034784
7.10377 5.20506 18.09196 -1.127215 0.036472 -0.731946
4.56844 6.15054 18.84418 -3.723452 2.079970 -2.422448
3.33208 6.79736 17.64743 1.057374 -0.675099 -0.653245
-----------------------------------------------------------------------------------
total drift: 0.098552 0.099039 0.024813
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.0846529371 eV
energy without entropy= -846.0962487879 energy(sigma->0) = -846.08851822
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.007
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.947 0.469 2.036
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 0.987 0.518 2.128
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 0.898 0.437 1.936
29 0.624 0.960 0.478 2.061
30 0.630 0.986 0.502 2.118
31 0.611 0.925 0.456 1.992
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 2.987 0.006 4.228
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 2.999 0.005 4.237
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 4.199
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 4.241
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 2.956 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.971 0.008 4.222
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.229 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 3.003 0.006 4.247
93 1.231 3.007 0.005 4.242
94 1.238 2.930 0.005 4.174
95 1.235 2.989 0.005 4.229
96 1.244 2.987 0.010 4.241
97 1.244 2.955 0.011 4.210
98 1.245 2.960 0.011 4.215
99 1.246 2.949 0.011 4.205
100 1.230 2.954 0.008 4.192
101 1.237 2.897 0.010 4.144
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 0.143 0.005 0.000 0.148
116 0.116 0.003 0.000 0.119
117 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 108.06 239.21 16.08 363.35
total amount of memory used by VASP MPI-rank0 426144. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12078. 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): 1067.015
User time (sec): 872.667
System time (sec): 194.348
Elapsed time (sec): 1068.117
Maximum memory used (kb): 944276.
Average memory used (kb): N/A
Minor page faults: 317257
Major page faults: 0
Voluntary context switches: 23172