iterations/neb0_image02_iter14_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.30 23:57:33
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.128 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.374 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.63 45 1.63 35 1.64 78 1.64
4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.094 0.380 0.462- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.345 0.345 0.536- 43 1.64 39 1.64 35 1.66 41 1.67
8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.330 0.590 0.618- 39 1.62 99 1.64 51 1.64 94 1.68
11 0.114 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.346 0.839 0.539- 57 1.62 51 1.63 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 0.818 0.656 0.650- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.855 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.544 0.216 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.568 0.512 0.696- 92 1.64 95 1.64 100 1.65 94 1.68
32 0.072 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.029 0.438- 12 1.62 1 1.63
34 0.302 0.241 0.268- 2 1.63 6 1.63
35 0.299 0.186 0.552- 3 1.64 7 1.66
36 0.154 0.268 0.107- 103 0.97 4 1.67
37 0.156 0.276 0.415- 1 1.62 5 1.62
38 0.418 0.489 0.268- 9 1.62 6 1.63
39 0.359 0.436 0.595- 10 1.62 7 1.64
40 0.465 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.480- 19 1.62 7 1.67
42 0.223 0.435 0.194- 6 1.63 4 1.63
43 0.199 0.407 0.513- 5 1.59 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 0.658- 17 1.65 29 1.67
48 0.051 0.520 0.110- 104 1.00 4 1.61
49 0.071 0.527 0.431- 5 1.63 8 1.63
50 0.308 0.742 0.268- 9 1.63 13 1.63
51 0.379 0.687 0.565- 14 1.63 10 1.64
52 0.166 0.762 0.106- 105 0.97 11 1.67
53 0.144 0.778 0.412- 12 1.62 8 1.62
54 0.422 0.992 0.268- 2 1.63 13 1.63
55 0.377 0.945 0.591- 3 1.63 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- 14 1.63 12 1.63
60 0.277 0.577 0.358- 8 1.63 9 1.63
61 0.029 0.642 0.327- 23 1.62 8 1.62
62 0.919 0.535 0.680- 29 1.66 24 1.68
63 0.558 0.988 0.104- 106 1.00 25 1.61
64 0.576 0.080 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.200 0.556- 21 1.64 17 1.64
67 0.651 0.237 0.108- 107 0.97 18 1.67
68 0.659 0.325 0.410- 15 1.63 19 1.63
69 0.879 0.445 0.283- 23 1.62 20 1.62
70 0.924 0.427 0.586- 21 1.61 29 1.63
71 0.975 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.58 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 0.098 0.651- 17 1.65 30 1.67
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.151 0.662- 30 1.62 3 1.64
79 0.554 0.489 0.106- 108 1.00 18 1.61
80 0.588 0.579 0.438- 19 1.62 22 1.62
81 0.826 0.696 0.251- 23 1.62 27 1.63
82 0.840 0.718 0.585- 28 1.64 24 1.66
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.944 0.281- 16 1.62 27 1.63
86 0.887 0.978 0.594- 17 1.66 28 1.72
87 0.985 0.834 0.183- 27 1.62 11 1.62
88 0.937 0.828 0.486- 12 1.63 28 1.68
89 0.727 0.909 0.191- 27 1.62 25 1.63
90 0.693 0.906 0.519- 28 1.64 26 1.66
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.669 0.580 0.648- 24 1.63 31 1.64
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.420 0.589 0.679- 10 1.68 31 1.68
95 0.569 0.344 0.691- 30 1.62 31 1.64
96 0.540 0.264 0.581- 110 0.98 30 1.65
97 0.828 0.777 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.674- 113 0.98 29 1.63
99 0.172 0.643 0.629- 114 0.97 10 1.64
100 0.631 0.532 0.761- 115 0.98 31 1.65
101 0.376 0.684 0.794- 117 0.97 116 0.99
102 0.103 0.112 0.107- 32 1.00
103 0.200 0.298 0.073- 36 0.97
104 0.096 0.612 0.110- 48 1.00
105 0.210 0.788 0.071- 52 0.97
106 0.592 0.084 0.108- 63 1.00
107 0.689 0.264 0.072- 67 0.97
108 0.593 0.583 0.108- 79 1.00
109 0.695 0.762 0.071- 83 0.97
110 0.615 0.225 0.558- 96 0.98
111 0.082 0.012 0.620- 45 0.98
112 0.767 0.856 0.694- 97 0.97
113 0.150 0.271 0.676- 98 0.98
114 0.127 0.611 0.664- 99 0.97
115 0.730 0.533 0.771- 100 0.98
116 0.463 0.633 0.800- 101 0.99
117 0.353 0.692 0.754- 101 0.97
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
0.302686080 0.087963350 0.608741910
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345059630 0.345209670 0.536103990
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.329760780 0.589981870 0.617986520
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.345902280 0.838958740 0.539076300
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814414570 0.121141430 0.616747740
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.838740080 0.352492820 0.535841790
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.817703670 0.655505450 0.650392550
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.841671930 0.855131580 0.544508780
0.964883550 0.386056160 0.651094100
0.543506950 0.215644330 0.648494580
0.568302510 0.512492390 0.696427590
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299114070 0.186133220 0.552004610
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.358948160 0.436498940 0.594777300
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.198789530 0.407127080 0.513245190
0.267386660 0.070075480 0.356091680
0.152030810 0.068972560 0.637765290
0.014060210 0.144516440 0.335923740
0.897292270 0.229203980 0.658496970
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.378916570 0.687407870 0.564572800
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.377066440 0.944783830 0.591201580
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187006080 0.862930310 0.519499860
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.919353930 0.535212870 0.679589900
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785230630 0.200468150 0.556122960
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924131870 0.427078600 0.585752030
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706081580 0.435126870 0.514379540
0.758857240 0.097326340 0.359627710
0.667992120 0.098354870 0.650587430
0.508313220 0.185781620 0.337721450
0.393082030 0.151443140 0.661761500
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.839732820 0.717622160 0.584961020
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.886875650 0.977693210 0.593646940
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693268110 0.905763330 0.519072320
0.776272950 0.621851440 0.359577360
0.668744540 0.580148330 0.647938270
0.520238550 0.681272050 0.334016810
0.419548930 0.589417380 0.679222560
0.569094530 0.344281420 0.690761470
0.539816680 0.264144800 0.580824690
0.827770260 0.777392440 0.698322940
0.121113610 0.366880690 0.674062440
0.172391950 0.642517080 0.629321280
0.631343330 0.531551280 0.761496620
0.376184390 0.683764260 0.794208500
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
0.615128160 0.224760420 0.558201770
0.082005230 0.012215650 0.619542060
0.766698380 0.855574350 0.694337630
0.149963770 0.270734880 0.676066480
0.126621260 0.610604110 0.663783320
0.729546980 0.533246870 0.770628110
0.462825960 0.633370010 0.799929840
0.353489010 0.691528700 0.753991000
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
0.30268608 0.08796335 0.60874191
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34505963 0.34520967 0.53610399
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.32976078 0.58998187 0.61798652
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34590228 0.83895874 0.53907630
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81441457 0.12114143 0.61674774
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83874008 0.35249282 0.53584179
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81770367 0.65550545 0.65039255
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84167193 0.85513158 0.54450878
0.96488355 0.38605616 0.65109410
0.54350695 0.21564433 0.64849458
0.56830251 0.51249239 0.69642759
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29911407 0.18613322 0.55200461
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.35894816 0.43649894 0.59477730
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19878953 0.40712708 0.51324519
0.26738666 0.07007548 0.35609168
0.15203081 0.06897256 0.63776529
0.01406021 0.14451644 0.33592374
0.89729227 0.22920398 0.65849697
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.37891657 0.68740787 0.56457280
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37706644 0.94478383 0.59120158
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18700608 0.86293031 0.51949986
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.91935393 0.53521287 0.67958990
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78523063 0.20046815 0.55612296
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92413187 0.42707860 0.58575203
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70608158 0.43512687 0.51437954
0.75885724 0.09732634 0.35962771
0.66799212 0.09835487 0.65058743
0.50831322 0.18578162 0.33772145
0.39308203 0.15144314 0.66176150
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.83973282 0.71762216 0.58496102
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88687565 0.97769321 0.59364694
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69326811 0.90576333 0.51907232
0.77627295 0.62185144 0.35957736
0.66874454 0.58014833 0.64793827
0.52023855 0.68127205 0.33401681
0.41954893 0.58941738 0.67922256
0.56909453 0.34428142 0.69076147
0.53981668 0.26414480 0.58082469
0.82777026 0.77739244 0.69832294
0.12111361 0.36688069 0.67406244
0.17239195 0.64251708 0.62932128
0.63134333 0.53155128 0.76149662
0.37618439 0.68376426 0.79420850
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
0.61512816 0.22476042 0.55820177
0.08200523 0.01221565 0.61954206
0.76669838 0.85557435 0.69433763
0.14996377 0.27073488 0.67606648
0.12662126 0.61060411 0.66378332
0.72954698 0.53324687 0.77062811
0.46282596 0.63337001 0.79992984
0.35348901 0.69152870 0.75399100
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.94947002 0.85714303 14.26141067
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36237145 3.36383349 12.55967272
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.21329456 5.74897214 14.47799043
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.37058251 8.17508243 12.62930705
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93591618 1.18044086 14.44896869
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17295174 3.43480284 12.55352999
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.96796623 6.38745487 15.23718854
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20152062 8.33267576 12.75657746
9.40213407 3.76185476 15.25362422
5.29610564 2.10130736 15.19272350
5.53772151 4.99388985 16.31568272
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91466321 1.81374166 12.93218736
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.49770573 4.25338535 13.93425226
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93706879 3.96717655 12.02414407
2.60550118 0.68283790 8.34240193
1.48143686 0.67209070 14.94136113
0.13700719 1.40821444 7.86991389
8.74350301 2.23343693 15.42705629
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.69228431 6.69832226 13.22663090
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67425605 9.20627597 13.85048143
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82224709 8.40866908 12.17067648
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.95847889 5.21528547 15.92121471
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65153853 1.95342580 13.02867075
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00503666 4.16159054 13.72281112
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88028486 4.24001546 12.05071926
7.39454778 0.94837900 8.42524291
6.50912897 0.95840133 15.24175412
4.95316668 1.81031556 7.91203006
3.83031709 1.47571042 15.50353666
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.18262531 6.99273997 13.70427959
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64200013 9.52695550 13.90777054
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75542631 8.82604773 12.16066021
7.56425203 6.05951942 8.42406333
6.51646080 5.65315097 15.17969045
5.06937091 6.63853286 7.82523894
4.08821903 5.74347156 15.91260878
5.54543921 3.35478833 16.18293868
5.26014647 2.57391146 13.60737497
8.06605830 7.57516070 16.36008637
1.18016977 3.57500285 15.79171914
1.67984233 6.26089203 14.74353757
6.15201144 5.17960577 17.84009913
3.66566108 6.66281775 18.60646259
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
5.99400563 2.19013746 13.07737244
0.79908520 0.11903320 14.51443313
7.47095436 8.33699025 16.26671981
1.46129496 2.63812731 15.83866915
1.23383808 5.94992184 15.55090321
7.10893923 5.19612814 18.05402876
4.50992426 6.17176006 18.74050031
3.44451003 6.73847694 17.66425987
--------------------------------------------------------------------------------------------------------
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 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1358 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4228729E+04 (-0.2386145E+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 = 45850.79289047
-Hartree energ DENC = -75960.47966844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.60965622
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.02013178
eigenvalues EBANDS = -1934.23414083
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.72852205 eV
energy without entropy = 4228.74865383 energy(sigma->0) = 4228.73523265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4660716E+04 (-0.4560706E+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 = 45850.79289047
-Hartree energ DENC = -75960.47966844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.60965622
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01194440
eigenvalues EBANDS = -6594.98176722
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.98702816 eV
energy without entropy = -431.99897256 energy(sigma->0) = -431.99100963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5112525E+03 (-0.5090675E+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 = 45850.79289047
-Hartree energ DENC = -75960.47966844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.60965622
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01206694
eigenvalues EBANDS = -7106.23440532
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.23954372 eV
energy without entropy = -943.25161066 energy(sigma->0) = -943.24356604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1216150E+02 (-0.1211657E+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 = 45850.79289047
-Hartree energ DENC = -75960.47966844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.60965622
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01199461
eigenvalues EBANDS = -7118.39583297
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.40104370 eV
energy without entropy = -955.41303830 energy(sigma->0) = -955.40504190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3995936E+00 (-0.3990526E+00)
number of electron 559.9999567 magnetization
augmentation part 51.8932124 magnetization
Broyden mixing:
rms(total) = 0.81185E+01 rms(broyden)= 0.81128E+01
rms(prec ) = 0.84306E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45850.79289047
-Hartree energ DENC = -75960.47966844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.60965622
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01197957
eigenvalues EBANDS = -7118.79541157
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.80063734 eV
energy without entropy = -955.81261691 energy(sigma->0) = -955.80463053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081579E+03 (-0.4716323E+02)
number of electron 559.9999643 magnetization
augmentation part 42.2434540 magnetization
Broyden mixing:
rms(total) = 0.37591E+01 rms(broyden)= 0.37568E+01
rms(prec ) = 0.37918E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1333
1.1333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45850.79289047
-Hartree energ DENC = -77267.02467338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.58356426
PAW double counting = 45868.22773514 -45471.59347663
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5764.35752224
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.64271556 eV
energy without entropy = -847.65431139 energy(sigma->0) = -847.64658084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4641893E+00 (-0.1438345E+01)
number of electron 559.9999647 magnetization
augmentation part 41.5660646 magnetization
Broyden mixing:
rms(total) = 0.14611E+01 rms(broyden)= 0.14609E+01
rms(prec ) = 0.14891E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2779
1.2779 1.2779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45850.79289047
-Hartree energ DENC = -77475.01220041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.67182885
PAW double counting = 65445.30130750 -65048.33120190
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5567.32991758
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17852623 eV
energy without entropy = -847.19012207 energy(sigma->0) = -847.18239151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3319691E+00 (-0.9590217E-01)
number of electron 559.9999645 magnetization
augmentation part 41.7783308 magnetization
Broyden mixing:
rms(total) = 0.59367E+00 rms(broyden)= 0.59366E+00
rms(prec ) = 0.61096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5583
1.0864 1.0864 2.5022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45850.79289047
-Hartree energ DENC = -77572.60803236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.63422771
PAW double counting = 75447.35073567 -75050.43682572
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5473.30831979
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84655717 eV
energy without entropy = -846.85815302 energy(sigma->0) = -846.85042245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4286213E-01 (-0.4132039E-01)
number of electron 559.9999646 magnetization
augmentation part 41.7037329 magnetization
Broyden mixing:
rms(total) = 0.85732E-01 rms(broyden)= 0.85688E-01
rms(prec ) = 0.96210E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4987
2.5215 1.0365 1.0365 1.4001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45850.79289047
-Hartree energ DENC = -77697.67646497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.54166995
PAW double counting = 83269.03926784 -82872.70124467
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5353.52858051
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80369504 eV
energy without entropy = -846.81529089 energy(sigma->0) = -846.80756032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6343943E-02 (-0.7011673E-02)
number of electron 559.9999646 magnetization
augmentation part 41.6619099 magnetization
Broyden mixing:
rms(total) = 0.59156E-01 rms(broyden)= 0.59128E-01
rms(prec ) = 0.67370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3852
2.5548 1.6620 1.0262 1.0262 0.6567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45850.79289047
-Hartree energ DENC = -77720.94970956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08533786
PAW double counting = 82831.52544861 -82435.15221430
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5330.84055890
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81003898 eV
energy without entropy = -846.82163483 energy(sigma->0) = -846.81390427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.3617221E-03 (-0.6493919E-03)
number of electron 559.9999646 magnetization
augmentation part 41.6747173 magnetization
Broyden mixing:
rms(total) = 0.33281E-01 rms(broyden)= 0.33277E-01
rms(prec ) = 0.42145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4742
2.5076 2.2523 1.0279 1.0279 1.0147 1.0147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45850.79289047
-Hartree energ DENC = -77732.03608336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.19458617
PAW double counting = 82618.05685919 -82221.60360419
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5319.94309239
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80967726 eV
energy without entropy = -846.82127311 energy(sigma->0) = -846.81354255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.9546355E-03 (-0.6816821E-03)
number of electron 559.9999646 magnetization
augmentation part 41.6754481 magnetization
Broyden mixing:
rms(total) = 0.11577E-01 rms(broyden)= 0.11565E-01
rms(prec ) = 0.20763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5030
2.9481 2.5195 1.1474 1.1474 0.9044 0.9271 0.9271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45850.79289047
-Hartree energ DENC = -77749.31486093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33515464
PAW double counting = 82298.30029751 -81901.78114747
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5302.87173296
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81063190 eV
energy without entropy = -846.82222775 energy(sigma->0) = -846.81449718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.2959402E-02 (-0.4297262E-03)
number of electron 559.9999646 magnetization
augmentation part 41.6804253 magnetization
Broyden mixing:
rms(total) = 0.13280E-01 rms(broyden)= 0.13275E-01
rms(prec ) = 0.17491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5049
3.1176 2.5442 1.1566 1.1566 1.1455 1.1455 0.8867 0.8867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45850.79289047
-Hartree energ DENC = -77762.22551864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40793846
PAW double counting = 82201.35564591 -81804.78971608
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5290.08359826
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81359130 eV
energy without entropy = -846.82518715 energy(sigma->0) = -846.81745658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3747655E-02 (-0.2755284E-03)
number of electron 559.9999646 magnetization
augmentation part 41.6795746 magnetization
Broyden mixing:
rms(total) = 0.92272E-02 rms(broyden)= 0.92188E-02
rms(prec ) = 0.12155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6093
3.4891 2.3633 2.3633 1.1513 1.1513 0.9017 1.0237 1.0198 1.0198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45850.79289047
-Hartree energ DENC = -77769.81443252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43570890
PAW double counting = 82249.16166146 -81852.59568552
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.52624859
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81733896 eV
energy without entropy = -846.82893481 energy(sigma->0) = -846.82120424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4853016E-02 (-0.1261594E-03)
number of electron 559.9999646 magnetization
augmentation part 41.6777603 magnetization
Broyden mixing:
rms(total) = 0.38986E-02 rms(broyden)= 0.38925E-02
rms(prec ) = 0.55377E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7140
4.8130 2.7737 2.4875 1.0867 1.0867 1.0874 1.0874 0.9182 0.9182 0.8817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45850.79289047
-Hartree energ DENC = -77778.91186630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47112570
PAW double counting = 82352.10245282 -81955.54385981
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5273.46170170
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82219197 eV
energy without entropy = -846.83378782 energy(sigma->0) = -846.82605725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2015100E-02 (-0.4051483E-04)
number of electron 559.9999646 magnetization
augmentation part 41.6765313 magnetization
Broyden mixing:
rms(total) = 0.37175E-02 rms(broyden)= 0.37163E-02
rms(prec ) = 0.43791E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7039
5.2854 2.8146 2.4754 1.0022 1.0022 1.1356 1.1356 1.0370 1.0370 0.9536
0.8643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45850.79289047
-Hartree energ DENC = -77782.90133334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47606823
PAW double counting = 82361.32133561 -81964.76621296
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5269.47572192
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82420707 eV
energy without entropy = -846.83580292 energy(sigma->0) = -846.82807235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.9760050E-03 (-0.1899717E-04)
number of electron 559.9999646 magnetization
augmentation part 41.6767401 magnetization
Broyden mixing:
rms(total) = 0.24361E-02 rms(broyden)= 0.24345E-02
rms(prec ) = 0.29235E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7309
5.6665 2.8206 2.4624 1.3802 1.3802 1.2094 1.0610 1.0610 0.8747 0.8747
0.9902 0.9902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45850.79289047
-Hartree energ DENC = -77783.96071587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47166472
PAW double counting = 82347.36368262 -81950.80903207
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5268.41243979
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82518308 eV
energy without entropy = -846.83677893 energy(sigma->0) = -846.82904836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.7576599E-03 (-0.2748119E-05)
number of electron 559.9999646 magnetization
augmentation part 41.6769393 magnetization
Broyden mixing:
rms(total) = 0.13012E-02 rms(broyden)= 0.13009E-02
rms(prec ) = 0.16781E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8691
6.8952 3.2318 2.4965 2.4965 0.9583 0.9583 1.1852 1.1852 1.0428 1.0428
0.9681 0.9681 0.8703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45850.79289047
-Hartree energ DENC = -77784.69748410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46852224
PAW double counting = 82336.97482938 -81940.42108910
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5267.67237648
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82594074 eV
energy without entropy = -846.83753659 energy(sigma->0) = -846.82980602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.5515977E-03 (-0.3784160E-05)
number of electron 559.9999646 magnetization
augmentation part 41.6772743 magnetization
Broyden mixing:
rms(total) = 0.76054E-03 rms(broyden)= 0.75998E-03
rms(prec ) = 0.90427E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8644
7.1025 3.3761 2.6052 2.4762 1.2976 1.2976 0.9861 0.9861 1.0338 1.0338
0.8714 0.8714 1.0822 1.0822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45850.79289047
-Hartree energ DENC = -77785.39408305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46563328
PAW double counting = 82329.81850867 -81933.26554691
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5266.97266164
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82649233 eV
energy without entropy = -846.83808818 energy(sigma->0) = -846.83035762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.1038986E-03 (-0.3433521E-05)
number of electron 559.9999646 magnetization
augmentation part 41.6770109 magnetization
Broyden mixing:
rms(total) = 0.69387E-03 rms(broyden)= 0.69263E-03
rms(prec ) = 0.76640E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8193
7.3473 3.4914 2.7967 2.4766 1.2825 1.2825 0.9859 0.9859 1.1196 1.1196
0.8996 0.8996 0.9305 0.8360 0.8360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45850.79289047
-Hartree energ DENC = -77785.52307435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46862518
PAW double counting = 82331.26194680 -81934.70871285
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5266.84703833
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82659623 eV
energy without entropy = -846.83819208 energy(sigma->0) = -846.83046152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.3116352E-04 (-0.3852156E-06)
number of electron 559.9999646 magnetization
augmentation part 41.6771676 magnetization
Broyden mixing:
rms(total) = 0.59797E-03 rms(broyden)= 0.59792E-03
rms(prec ) = 0.64493E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8082
7.3739 3.6434 2.8102 2.4542 1.3692 1.3692 1.3303 1.0540 1.0540 0.8584
0.9039 0.9039 0.9824 0.9824 0.9210 0.9210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45850.79289047
-Hartree energ DENC = -77785.56270281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46815130
PAW double counting = 82330.47215869 -81933.91797329
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5266.80791860
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82662740 eV
energy without entropy = -846.83822325 energy(sigma->0) = -846.83049268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1913313E-04 (-0.1980742E-06)
number of electron 559.9999646 magnetization
augmentation part 41.6771845 magnetization
Broyden mixing:
rms(total) = 0.30508E-03 rms(broyden)= 0.30497E-03
rms(prec ) = 0.34017E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9026
7.9215 4.6210 2.9277 2.4849 2.1121 1.2986 1.2986 1.0017 1.0017 1.0199
1.0199 0.8693 0.8693 0.9966 0.9966 0.9526 0.9526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45850.79289047
-Hartree energ DENC = -77785.59117762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46870080
PAW double counting = 82332.16578302 -81935.61117817
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5266.78043189
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82664653 eV
energy without entropy = -846.83824238 energy(sigma->0) = -846.83051181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1108836E-04 (-0.1685675E-06)
number of electron 559.9999646 magnetization
augmentation part 41.6771766 magnetization
Broyden mixing:
rms(total) = 0.13872E-03 rms(broyden)= 0.13855E-03
rms(prec ) = 0.15920E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8995
7.9860 4.7540 2.8730 2.4207 2.4207 1.3695 1.3695 1.0035 1.0035 1.0116
1.0116 1.0702 1.0702 1.1311 1.0565 0.8612 0.8894 0.8894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45850.79289047
-Hartree energ DENC = -77785.65149997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46924862
PAW double counting = 82332.83761685 -81936.28264364
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5266.72103679
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82665762 eV
energy without entropy = -846.83825347 energy(sigma->0) = -846.83052290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2855923E-05 (-0.7101170E-07)
number of electron 559.9999646 magnetization
augmentation part 41.6771766 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45850.79289047
-Hartree energ DENC = -77785.67613280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46954735
PAW double counting = 82333.40364867 -81936.84880789
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5266.69657312
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82666047 eV
energy without entropy = -846.83825632 energy(sigma->0) = -846.83052576
--------------------------------------------------------------------------------------------------------
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 -90.2904 2 -90.2896 3 -90.2215 4 -89.9512 5 -90.0447
6 -90.2145 7 -90.3972 8 -90.1691 9 -90.2315 10 -90.2364
11 -89.9229 12 -90.4128 13 -90.2017 14 -90.3308 15 -90.4416
16 -90.2698 17 -91.1706 18 -89.9663 19 -90.3779 20 -90.1857
21 -90.4483 22 -90.2277 23 -90.1621 24 -90.6401 25 -89.9445
26 -90.5610 27 -90.1795 28 -91.1715 29 -90.7769 30 -90.6472
31 -90.7158 32 -75.4395 33 -76.2883 34 -76.1431 35 -75.9974
36 -76.4546 37 -76.1063 38 -76.1353 39 -75.8502 40 -76.0569
41 -76.2271 42 -76.0650 43 -75.7055 44 -76.1829 45 -76.3004
46 -76.1823 47 -76.7387 48 -75.4687 49 -75.9572 50 -76.0946
51 -76.1340 52 -76.4210 53 -76.2012 54 -76.1511 55 -76.2098
56 -76.0442 57 -76.3321 58 -76.0444 59 -76.3581 60 -76.1080
61 -76.0613 62 -76.5254 63 -75.4700 64 -76.4943 65 -76.1249
66 -76.9148 67 -76.5081 68 -76.4148 69 -76.1081 70 -76.5777
71 -76.0672 72 -76.3465 73 -76.0518 74 -76.5284 75 -76.2595
76 -76.7833 77 -76.2780 78 -76.3755 79 -75.4967 80 -76.0941
81 -76.0805 82 -76.4921 83 -76.4904 84 -76.2277 85 -76.1508
86 -76.9165 87 -76.0428 88 -76.5050 89 -76.0338 90 -76.4651
91 -76.1662 92 -76.2118 93 -76.1772 94 -76.2444 95 -76.5247
96 -76.5309 97 -76.3071 98 -76.3531 99 -76.0862 100 -76.3727
101 -74.7655 102 -38.9275 103 -40.6652 104 -38.9634 105 -40.6165
106 -38.9430 107 -40.7147 108 -38.9723 109 -40.6939 110 -40.4578
111 -40.3190 112 -40.5748 113 -40.2374 114 -40.1804 115 -40.5896
116 -38.6886 117 -38.8815
E-fermi : -1.3029 XC(G=0): -6.1510 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8573 2.00000
3 -21.8366 2.00000
4 -21.6923 2.00000
5 -21.6199 2.00000
6 -21.5765 2.00000
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204 -4.3094 2.00000
205 -4.3071 2.00000
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207 -4.2624 2.00000
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211 -4.1477 2.00000
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214 -4.1006 2.00000
215 -4.0662 2.00000
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250 -3.2571 2.00000
251 -3.2372 2.00000
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254 -3.1916 2.00000
255 -3.1567 2.00000
256 -3.1309 2.00000
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258 -3.0954 2.00000
259 -3.0700 2.00000
260 -3.0531 2.00000
261 -3.0405 2.00000
262 -3.0222 2.00000
263 -3.0079 2.00000
264 -3.0005 2.00000
265 -2.9678 2.00000
266 -2.9557 2.00000
267 -2.9264 2.00000
268 -2.8734 2.00000
269 -2.8497 2.00000
270 -2.8295 2.00000
271 -2.7947 2.00000
272 -2.7276 2.00000
273 -2.6889 2.00000
274 -2.6608 2.00000
275 -2.6387 2.00000
276 -2.5605 2.00000
277 -2.4999 2.00000
278 -2.4521 2.00000
279 -2.4234 2.00000
280 -1.4713 2.00010
281 2.5366 -0.00000
282 3.1330 -0.00000
283 3.5998 -0.00000
284 3.9063 -0.00000
285 4.3664 0.00000
286 4.4575 0.00000
287 4.4875 0.00000
288 4.5689 0.00000
289 4.6062 0.00000
290 4.8023 0.00000
291 4.8436 0.00000
292 4.9232 0.00000
293 5.1658 0.00000
294 5.2006 0.00000
295 5.2421 0.00000
296 5.3021 0.00000
297 5.3713 0.00000
298 5.3803 0.00000
299 5.4229 0.00000
300 5.4704 0.00000
301 5.5822 0.00000
302 5.6468 0.00000
303 5.7099 0.00000
304 5.7425 0.00000
305 5.8600 0.00000
306 5.8846 0.00000
307 5.9539 0.00000
308 6.0050 0.00000
309 6.0624 0.00000
310 6.1078 0.00000
311 6.2010 0.00000
312 6.2281 0.00000
313 6.2511 0.00000
314 6.2657 0.00000
315 6.3364 0.00000
316 6.3550 0.00000
317 6.3777 0.00000
318 6.4174 0.00000
319 6.4298 0.00000
320 6.4722 0.00000
321 6.5488 0.00000
322 6.5589 0.00000
323 6.5822 0.00000
324 6.6028 0.00000
325 6.6492 0.00000
326 6.6558 0.00000
327 6.6709 0.00000
328 6.7621 0.00000
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330 6.8130 0.00000
331 6.8229 0.00000
332 6.8390 0.00000
333 6.8791 0.00000
334 6.8873 0.00000
335 6.9029 0.00000
336 6.9299 0.00000
337 6.9825 0.00000
338 7.0121 0.00000
339 7.0475 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9155 2.00000
3 -21.7859 2.00000
4 -21.6815 2.00000
5 -21.6346 2.00000
6 -21.5711 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 26.804 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002
26.804 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
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-0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.907
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.015 0.076 -0.082 -0.007 -0.033
-7.078 3.881 -0.118 -0.010 -0.042 0.047 0.005 0.019
0.200 -0.118 5.979 0.058 -0.119 -1.968 -0.015 0.046
0.015 -0.010 0.058 6.440 0.023 -0.015 -2.147 -0.010
0.076 -0.042 -0.119 0.023 5.976 0.046 -0.010 -1.964
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-0.033 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57488.74642 57458.61809-69096.76027 -74.91191 397.37563 -141.42926
Hartree 67441.45664 67166.15371-56821.85961 5.06203 440.68382 -102.73444
E(xc) -2610.56425 -2609.10279 -2610.60811 0.57263 -0.18416 -0.29979
Local ************************118017.23513 74.59958 -859.06668 216.77564
n-local -800.63940 -795.50509 -782.07156 -10.69975 -4.80803 0.66888
augment 335.47416 332.25511 329.77110 0.99254 1.81217 1.62221
Kinetic 10528.52027 10478.11397 10437.72061 13.88347 27.69127 21.42734
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.2652854 -25.1084015 -42.9755170 9.4985900 3.5040305 -3.9694089
in kB -15.3161439 -18.0841162 -30.9527567 6.8412800 2.5237487 -2.8589336
external PRESSURE = -21.4510056 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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0.101E+03 -.103E+03 -.702E+03 -.126E+03 0.119E+03 0.736E+03 0.245E+02 -.164E+02 -.333E+02 -.553E-03 0.388E-03 0.608E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.966E-06 -.506E-04 -.273E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.195E-04 -.470E-04 -.328E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.807E-05 -.145E-04 -.530E-05
-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.111E-04 0.327E-04 -.881E-04
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.111E-04 -.487E-04 -.532E-05
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.858E-05 -.557E-04 0.105E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.298E-04 -.229E-04 0.228E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.134E-04 0.412E-04 -.313E-04
-.337E+02 0.384E+02 -.273E+02 0.395E+02 -.414E+02 0.229E+02 -.575E+01 0.297E+01 0.439E+01 -.114E-04 -.341E-04 0.378E-04
0.459E+02 0.543E+02 -.962E+02 -.518E+02 -.590E+02 0.928E+02 0.582E+01 0.463E+01 0.337E+01 0.172E-04 -.434E-04 0.854E-04
0.478E+02 -.757E+02 -.145E+03 -.528E+02 0.824E+02 0.145E+03 0.501E+01 -.662E+01 0.539E+00 0.461E-05 -.804E-04 0.116E-03
-.257E+02 0.751E+02 -.163E+03 0.282E+02 -.828E+02 0.163E+03 -.252E+01 0.774E+01 -.510E+00 0.272E-04 -.218E-04 0.190E-03
0.302E+02 -.328E+01 -.202E+03 -.341E+02 0.747E+00 0.209E+03 0.398E+01 0.252E+01 -.683E+01 -.513E-05 0.353E-04 0.253E-03
-.883E+02 -.110E+01 -.161E+03 0.955E+02 0.133E+01 0.163E+03 -.778E+01 -.157E+00 -.202E+01 -.157E-04 0.514E-04 0.681E-04
-.530E+02 0.245E+02 -.131E+03 0.593E+02 -.281E+02 0.132E+03 -.675E+01 0.389E+01 -.145E+01 -.110E-03 0.575E-04 0.638E-04
0.375E+02 -.310E+02 -.592E+02 -.392E+02 0.315E+02 0.511E+02 0.219E+01 -.813E+00 0.804E+01 -.464E-04 0.516E-04 0.183E-03
-----------------------------------------------------------------------------------------------
-.133E+03 -.335E+02 0.959E+02 0.100E-11 0.462E-13 0.540E-12 0.133E+03 0.336E+02 -.959E+02 -.903E-03 0.307E-03 0.215E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.008331 0.071343 0.078302
3.64319 1.18663 7.19093 -0.077606 -0.051583 -0.070259
2.94947 0.85714 14.26141 -0.042764 -0.065134 -0.091832
0.98016 3.85214 3.50165 -0.003515 -0.025437 -0.022390
0.91191 3.70066 10.83196 -0.109758 0.518147 -0.610718
3.42637 3.59238 5.35134 -0.006102 0.013416 -0.076144
3.36237 3.36383 12.55967 0.046151 0.084864 0.186510
1.25716 6.12920 8.94385 -0.109951 -0.237464 0.237822
3.70061 6.06168 7.17946 -0.038819 -0.000713 0.047122
3.21329 5.74897 14.47799 0.255506 -0.096337 0.172671
1.10768 8.70983 3.42919 -0.003491 -0.005676 -0.033247
0.86185 8.51466 10.85531 0.300997 -0.155125 -0.065061
3.50580 8.47334 5.34819 -0.024788 -0.026799 -0.079703
3.37058 8.17508 12.62931 0.066365 -0.159020 0.108196
6.08976 1.66641 9.05526 0.029816 -0.050351 -0.218944
8.47391 0.94253 7.21552 0.076314 -0.034360 -0.103279
7.93592 1.18044 14.44897 0.028536 -0.023605 -0.046076
5.81565 3.57445 3.47499 0.049701 -0.009003 -0.007193
5.84833 4.11701 10.79491 -0.279812 0.859105 -0.198415
8.25403 3.36542 5.37144 0.011506 0.060709 -0.082468
8.17295 3.43480 12.55353 0.030666 -0.001480 -0.019007
6.16166 6.59339 9.01815 -0.055927 -0.082286 0.113402
8.53625 5.87040 7.14229 0.060892 0.022186 0.027691
7.96797 6.38745 15.23719 -0.083784 -0.014548 -0.133812
5.88685 8.45173 3.45303 0.040960 0.002685 0.005125
5.75108 8.99104 10.84739 0.359107 -0.644768 0.557412
8.35242 8.26439 5.29994 0.008950 0.011862 -0.104991
8.20152 8.33268 12.75658 0.024702 0.060604 -0.053242
9.40213 3.76185 15.25362 0.121224 -0.053018 -0.014372
5.29611 2.10131 15.19272 -0.096981 0.081686 -0.031115
5.53772 4.99389 16.31568 0.066399 0.129951 -0.423581
0.69799 0.14651 2.41642 -0.012973 -0.015909 0.018071
0.79461 0.27824 10.26788 -0.112876 0.006263 -0.065477
2.93808 2.34424 6.28344 0.005992 0.009136 0.031852
2.91466 1.81374 12.93219 -0.007047 -0.011443 -0.031298
1.50512 2.61629 2.51596 0.002851 0.037356 0.008646
1.52236 2.69321 9.71735 -0.022805 -0.166495 -0.072170
4.07524 4.76882 6.27120 0.020405 -0.071633 -0.011008
3.49771 4.25339 13.93425 0.029920 -0.223140 -0.125114
4.53334 3.00847 4.30796 0.034324 -0.020976 0.007252
4.37021 3.65170 11.25589 -0.512878 -0.683180 1.180981
2.17067 4.24195 4.54961 -0.040634 0.020774 0.015493
1.93707 3.96718 12.02414 0.009393 -0.004211 -0.018058
2.60550 0.68284 8.34240 0.028313 -0.005188 -0.019001
1.48144 0.67209 14.94136 -0.039126 0.010190 0.007943
0.13701 1.40821 7.86991 -0.038665 0.026907 -0.029605
8.74350 2.23344 15.42706 -0.018998 0.028752 0.022146
0.49536 5.06854 2.56549 -0.006437 -0.016154 0.020611
0.69133 5.13438 10.09884 -0.287178 0.179050 -0.490326
3.00486 7.23003 6.27931 -0.013815 0.051665 -0.010729
3.69228 6.69832 13.22663 0.104101 0.173625 0.111317
1.61609 7.42942 2.49391 0.004866 0.002984 0.019831
1.40408 7.58213 9.65039 -0.027716 0.134923 0.047454
4.11017 9.66701 6.28089 0.019731 -0.026709 0.020798
3.67426 9.20628 13.85048 -0.000896 0.004663 -0.016280
4.64460 7.88531 4.34328 0.014454 0.003563 0.029138
4.28641 8.47814 11.32577 0.143665 -0.015799 -0.066016
2.27596 9.10900 4.49739 -0.015420 0.024452 0.030812
1.82225 8.40867 12.17068 0.029032 -0.028319 -0.003166
2.70045 5.62431 8.39224 0.067090 0.020885 -0.072824
0.28041 6.25708 7.65577 -0.014646 0.065024 -0.082435
8.95848 5.21529 15.92121 -0.029840 0.053424 0.077476
5.43753 9.62382 2.44379 0.010213 -0.011345 0.010982
5.60880 0.78033 10.33861 0.066724 -0.050388 0.244327
7.96584 1.89758 6.00423 -0.027032 0.026071 0.036489
7.65154 1.95343 13.02867 0.019758 0.006663 0.003190
6.33914 2.30596 2.53196 -0.011584 0.023802 0.004923
6.42018 3.16217 9.60558 0.083245 -0.054546 0.195627
8.56655 4.33340 6.63840 -0.012080 -0.089286 -0.035823
9.00504 4.16159 13.72281 0.028119 0.018516 0.018119
9.50238 3.20729 4.35038 0.052251 -0.031832 -0.001079
9.22310 3.17975 11.40751 1.059518 -0.331444 -1.722661
6.98005 3.94776 4.55312 -0.045327 0.012566 0.010649
6.88028 4.24002 12.05072 0.027661 0.000068 -0.011470
7.39455 0.94838 8.42524 -0.092425 0.025019 0.079706
6.50913 0.95840 15.24175 -0.046806 -0.021411 -0.001326
4.95317 1.81032 7.91203 0.075262 0.016438 0.088198
3.83032 1.47571 15.50354 0.109403 0.004260 0.024732
5.40081 4.76328 2.47208 -0.007971 -0.001363 -0.011233
5.72889 5.64051 10.25825 -0.190867 0.058220 -0.335969
8.05086 6.77733 5.88571 -0.033935 0.042048 0.002867
8.18263 6.99274 13.70428 0.110766 -0.052338 0.090136
6.37924 7.16884 2.51406 0.011151 0.016489 0.011851
6.31915 8.09314 9.62248 -0.014697 0.122414 -0.052588
8.66875 9.20291 6.59193 0.010555 -0.025350 0.017228
8.64200 9.52696 13.90777 0.016774 0.030341 0.001317
9.59971 8.13111 4.27945 0.063753 -0.027390 0.016702
9.12757 8.07245 11.38136 -0.734879 0.415184 1.664030
7.08244 8.86113 4.48485 -0.054057 0.037866 -0.003140
6.75543 8.82605 12.16066 0.038682 -0.004568 0.004479
7.56425 6.05952 8.42406 -0.020914 -0.007374 -0.006292
6.51646 5.65315 15.17969 -0.001403 -0.056329 -0.040044
5.06937 6.63853 7.82524 0.008114 0.020521 -0.048044
4.08822 5.74347 15.91261 0.431476 -0.337917 0.294758
5.54544 3.35479 16.18294 -0.094324 0.026328 -0.184028
5.26015 2.57391 13.60737 0.001055 -0.080010 -0.004584
8.06606 7.57516 16.36009 0.033616 -0.060698 -0.004311
1.18017 3.57500 15.79172 -0.044833 -0.021995 -0.026910
1.67984 6.26089 14.74354 0.351630 0.004446 0.231352
6.15201 5.17961 17.84010 -0.568420 0.499245 -0.023819
3.66566 6.66282 18.60646 -0.054115 0.118332 0.964208
1.00570 1.09031 2.51267 0.002903 -0.016766 -0.012896
1.94674 2.90037 1.69924 0.007272 -0.015797 -0.003970
0.93543 5.96285 2.56643 0.009835 0.010859 -0.010874
2.04724 7.67811 1.65985 -0.000074 -0.016099 0.003579
5.77267 0.81621 2.53088 0.002673 -0.015701 -0.027385
6.71537 2.57148 1.67677 0.000084 -0.012490 0.003928
5.77530 5.68547 2.53725 0.013127 0.018017 -0.010315
6.76885 7.42156 1.66092 0.003850 -0.019140 0.005679
5.99401 2.19014 13.07737 0.012482 -0.005646 -0.051196
0.79909 0.11903 14.51443 -0.037332 -0.017993 -0.010144
7.47095 8.33699 16.26672 -0.006092 0.027652 0.007794
1.46129 2.63813 15.83867 0.009650 0.009232 0.002357
1.23384 5.94992 15.55090 0.003155 -0.016534 0.101837
7.10894 5.19613 18.05403 -0.556882 0.075796 -0.415289
4.50992 6.17176 18.74050 -0.490339 0.321738 -0.609127
3.44451 6.73848 17.66426 0.506622 -0.330713 -0.061244
-----------------------------------------------------------------------------------
total drift: 0.103554 0.088747 0.035930
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.8266604734 eV
energy without entropy= -846.8382563245 energy(sigma->0) = -846.83052576
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.503 2.120
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.531 2.152
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.956 0.480 2.056
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.975 0.508 2.102
14 0.622 0.983 0.513 2.119
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.468 2.030
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.085
27 0.617 0.981 0.518 2.116
28 0.601 0.900 0.439 1.940
29 0.623 0.958 0.476 2.058
30 0.628 0.975 0.492 2.095
31 0.613 0.933 0.462 2.008
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 4.228
35 1.236 2.978 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.001 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.985 0.006 4.226
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.000 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.993 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 2.952 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 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.955 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 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.973 0.005 4.207
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 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 1.240 2.984 0.006 4.231
93 1.231 3.007 0.005 4.242
94 1.235 2.948 0.005 4.189
95 1.233 2.989 0.005 4.227
96 1.245 2.984 0.010 4.239
97 1.244 2.955 0.011 4.209
98 1.245 2.957 0.011 4.213
99 1.245 2.956 0.011 4.211
100 1.232 2.965 0.009 4.205
101 1.243 2.943 0.014 4.200
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 0.147 0.005 0.000 0.152
116 0.151 0.005 0.000 0.156
117 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 108.10 239.26 16.08 363.44
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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): 1074.741
User time (sec): 883.679
System time (sec): 191.061
Elapsed time (sec): 1075.142
Maximum memory used (kb): 942816.
Average memory used (kb): N/A
Minor page faults: 306239
Major page faults: 0
Voluntary context switches: 23414