iterations/neb0_image02_iter13_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 23:32:58
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.128 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.374 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.63 45 1.63 35 1.64 78 1.64
4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.094 0.380 0.462- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.345 0.345 0.536- 43 1.64 39 1.64 35 1.65 41 1.67
8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.329 0.590 0.618- 39 1.62 99 1.64 51 1.64 94 1.69
11 0.114 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.346 0.839 0.539- 57 1.62 55 1.63 51 1.63 59 1.63
15 0.625 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.870 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.597 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.600 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.847 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.839 0.352 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.632 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.876 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.656 0.650- 92 1.62 97 1.63 82 1.66 62 1.68
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.855 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.544 0.216 0.648- 95 1.62 78 1.62 96 1.65 76 1.66
31 0.566 0.513 0.696- 92 1.64 95 1.65 94 1.65 100 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 1.65
36 0.154 0.268 0.107- 103 0.97 4 1.67
37 0.156 0.276 0.415- 1 1.62 5 1.62
38 0.418 0.489 0.268- 9 1.62 6 1.63
39 0.359 0.436 0.595- 10 1.62 7 1.64
40 0.465 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.480- 19 1.62 7 1.67
42 0.223 0.435 0.194- 6 1.63 4 1.63
43 0.199 0.407 0.513- 5 1.59 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.152 0.069 0.638- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.897 0.229 0.659- 17 1.65 29 1.67
48 0.051 0.520 0.110- 104 1.00 4 1.61
49 0.071 0.527 0.431- 5 1.63 8 1.63
50 0.308 0.742 0.268- 9 1.63 13 1.63
51 0.379 0.687 0.564- 14 1.63 10 1.64
52 0.166 0.762 0.106- 105 0.97 11 1.67
53 0.144 0.778 0.412- 12 1.62 8 1.62
54 0.422 0.992 0.268- 2 1.63 13 1.63
55 0.377 0.945 0.591- 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 0.201 0.556- 21 1.64 17 1.64
67 0.651 0.237 0.108- 107 0.97 18 1.67
68 0.659 0.325 0.410- 15 1.63 19 1.63
69 0.879 0.445 0.283- 23 1.62 20 1.62
70 0.924 0.427 0.586- 21 1.61 29 1.63
71 0.975 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.716 0.405 0.194- 20 1.62 18 1.63
74 0.706 0.435 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.099 0.651- 17 1.65 30 1.66
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.152 0.662- 30 1.62 3 1.64
79 0.554 0.489 0.106- 108 1.00 18 1.61
80 0.588 0.579 0.438- 19 1.62 22 1.62
81 0.826 0.696 0.251- 23 1.62 27 1.63
82 0.840 0.718 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 1.62 31 1.64
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.420 0.590 0.679- 31 1.65 10 1.69
95 0.570 0.344 0.691- 30 1.62 31 1.65
96 0.540 0.264 0.581- 110 0.98 30 1.65
97 0.828 0.777 0.698- 112 0.97 24 1.63
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.172 0.643 0.629- 114 0.98 10 1.64
100 0.632 0.532 0.762- 115 0.98 31 1.68
101 0.378 0.683 0.794- 116 0.96 117 1.00
102 0.103 0.112 0.107- 32 1.00
103 0.200 0.298 0.073- 36 0.97
104 0.096 0.612 0.110- 48 1.00
105 0.210 0.788 0.071- 52 0.97
106 0.592 0.084 0.108- 63 1.00
107 0.689 0.264 0.072- 67 0.97
108 0.593 0.583 0.108- 79 1.00
109 0.695 0.762 0.071- 83 0.97
110 0.615 0.225 0.558- 96 0.98
111 0.082 0.012 0.620- 45 0.98
112 0.767 0.856 0.694- 97 0.97
113 0.150 0.271 0.676- 98 0.98
114 0.127 0.610 0.664- 99 0.98
115 0.730 0.533 0.771- 100 0.98
116 0.462 0.634 0.801- 101 0.96
117 0.350 0.693 0.753- 101 1.00
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.128209070 0.127878220 0.385805960
0.373878220 0.121776770 0.306941700
0.302785700 0.088003360 0.608780390
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.344989450 0.345113400 0.536068520
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.329250510 0.590044180 0.617876740
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.345819740 0.839181900 0.539052950
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814340400 0.121100880 0.616767480
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.838797320 0.352468770 0.535853750
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.817735550 0.655584310 0.650394400
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.841666980 0.855102920 0.544512920
0.964932730 0.386008830 0.651095970
0.543522160 0.215520030 0.648431150
0.565950060 0.513050000 0.695932210
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299034830 0.186206100 0.552007600
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.358977190 0.436469780 0.594715430
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.198811460 0.407125550 0.513222650
0.267386660 0.070075480 0.356091680
0.152128360 0.068925320 0.637779760
0.014060210 0.144516440 0.335923740
0.897330230 0.229147450 0.658505700
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.378864400 0.687339440 0.564412070
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.377102350 0.944773800 0.591186990
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187020270 0.862911460 0.519481230
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.919037520 0.535183460 0.679541200
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785238420 0.200504930 0.556120420
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924138330 0.427023460 0.585753760
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706086020 0.435110650 0.514387050
0.758857240 0.097326340 0.359627710
0.667951760 0.098604520 0.650596610
0.508313220 0.185781620 0.337721450
0.393218950 0.151680250 0.661757610
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.839639710 0.717508090 0.584997590
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.886871790 0.977616470 0.593648350
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693300760 0.905732500 0.519075010
0.776272950 0.621851440 0.359577360
0.669132450 0.580410520 0.648051260
0.520238550 0.681272050 0.334016810
0.419905990 0.589640620 0.679315880
0.569549030 0.343861660 0.690870410
0.539842230 0.264077280 0.580838600
0.827642100 0.777239020 0.698279810
0.121066600 0.366876920 0.674095480
0.171539900 0.642679670 0.629094740
0.631675090 0.531517230 0.761636330
0.378037560 0.682729360 0.794142000
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
0.615053730 0.224702150 0.558208310
0.082025890 0.012139570 0.619547750
0.766651130 0.855508550 0.694310150
0.149960890 0.270816470 0.676092010
0.126771640 0.610457840 0.663904670
0.729903040 0.533422560 0.771136240
0.461717750 0.634258580 0.800825940
0.350353650 0.693168170 0.753481310
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
0.30278570 0.08800336 0.60878039
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34498945 0.34511340 0.53606852
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.32925051 0.59004418 0.61787674
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34581974 0.83918190 0.53905295
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81434040 0.12110088 0.61676748
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83879732 0.35246877 0.53585375
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81773555 0.65558431 0.65039440
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84166698 0.85510292 0.54451292
0.96493273 0.38600883 0.65109597
0.54352216 0.21552003 0.64843115
0.56595006 0.51305000 0.69593221
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29903483 0.18620610 0.55200760
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.35897719 0.43646978 0.59471543
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19881146 0.40712555 0.51322265
0.26738666 0.07007548 0.35609168
0.15212836 0.06892532 0.63777976
0.01406021 0.14451644 0.33592374
0.89733023 0.22914745 0.65850570
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.37886440 0.68733944 0.56441207
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37710235 0.94477380 0.59118699
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18702027 0.86291146 0.51948123
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.91903752 0.53518346 0.67954120
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78523842 0.20050493 0.55612042
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92413833 0.42702346 0.58575376
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70608602 0.43511065 0.51438705
0.75885724 0.09732634 0.35962771
0.66795176 0.09860452 0.65059661
0.50831322 0.18578162 0.33772145
0.39321895 0.15168025 0.66175761
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.83963971 0.71750809 0.58499759
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88687179 0.97761647 0.59364835
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69330076 0.90573250 0.51907501
0.77627295 0.62185144 0.35957736
0.66913245 0.58041052 0.64805126
0.52023855 0.68127205 0.33401681
0.41990599 0.58964062 0.67931588
0.56954903 0.34386166 0.69087041
0.53984223 0.26407728 0.58083860
0.82764210 0.77723902 0.69827981
0.12106660 0.36687692 0.67409548
0.17153990 0.64267967 0.62909474
0.63167509 0.53151723 0.76163633
0.37803756 0.68272936 0.79414200
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
0.61505373 0.22470215 0.55820831
0.08202589 0.01213957 0.61954775
0.76665113 0.85550855 0.69431015
0.14996089 0.27081647 0.67609201
0.12677164 0.61045784 0.66390467
0.72990304 0.53342256 0.77113624
0.46171775 0.63425858 0.80082594
0.35035365 0.69316817 0.75348131
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.95044075 0.85753290 14.26231217
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36168760 3.36289541 12.55884174
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.20832233 5.74957930 14.47541854
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.36977821 8.17725697 12.62876002
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93519345 1.18004573 14.44943116
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17350950 3.43456848 12.55381018
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.96827687 6.38822330 15.23723188
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20147239 8.33239649 12.75667445
9.40261330 3.76139356 15.25366803
5.29625385 2.10009614 15.19123748
5.51479849 4.99932338 16.30407712
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91389107 1.81445182 12.93225741
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.49798861 4.25310121 13.93280279
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93728249 3.96716164 12.02361601
2.60550118 0.68283790 8.34240193
1.48238742 0.67163037 14.94170013
0.13700719 1.40821444 7.86991389
8.74387291 2.23288608 15.42726082
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.69177595 6.69765545 13.22286536
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67460597 9.20617823 13.85013962
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82238536 8.40848540 12.17024002
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.95539569 5.21499889 15.92007378
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65161444 1.95378420 13.02861124
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00509961 4.16105324 13.72285165
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88032813 4.23985741 12.05089520
7.39454778 0.94837900 8.42524291
6.50873569 0.96083400 15.24196919
4.95316668 1.81031556 7.91203006
3.83165128 1.47802089 15.50344552
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.18171802 6.99162843 13.70513634
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64196252 9.52620772 13.90780358
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75574446 8.82574731 12.16072323
7.56425203 6.05951942 8.42406333
6.52024072 5.65570584 15.18233754
5.06937091 6.63853286 7.82523894
4.09169834 5.74564689 15.91479506
5.54986800 3.35069805 16.18549089
5.26039544 2.57325352 13.60770085
8.06480947 7.57366573 16.35907594
1.17971169 3.57496611 15.79249319
1.67153968 6.26247636 14.73823026
6.15524421 5.17927397 17.84337222
3.68371896 6.65273336 18.60490465
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
5.99328036 2.18956965 13.07752566
0.79928652 0.11829185 14.51456643
7.47049394 8.33634907 16.26607601
1.46126690 2.63892234 15.83926726
1.23530343 5.94849654 15.55374616
7.11240879 5.19784012 18.06593307
4.49912551 6.18041857 18.76149386
3.41395808 6.75445246 17.65231902
--------------------------------------------------------------------------------------------------------
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) : 0.4228441E+04 (-0.2386115E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.78504456
-Hartree energ DENC = -75964.77212461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.58288706
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.02071897
eigenvalues EBANDS = -1934.19392336
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.44108108 eV
energy without entropy = 4228.46180005 energy(sigma->0) = 4228.44798740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4660294E+04 (-0.4560277E+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 = 45854.78504456
-Hartree energ DENC = -75964.77212461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.58288706
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01221822
eigenvalues EBANDS = -6594.52099028
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.85304865 eV
energy without entropy = -431.86526687 energy(sigma->0) = -431.85712139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5113167E+03 (-0.5091289E+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 = 45854.78504456
-Hartree energ DENC = -75964.77212461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.58288706
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01293840
eigenvalues EBANDS = -7105.83836666
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.16970486 eV
energy without entropy = -943.18264325 energy(sigma->0) = -943.17401765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1216630E+02 (-0.1212133E+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 = 45854.78504456
-Hartree energ DENC = -75964.77212461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.58288706
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01282080
eigenvalues EBANDS = -7118.00454505
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.33600084 eV
energy without entropy = -955.34882164 energy(sigma->0) = -955.34027444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4005731E+00 (-0.4000529E+00)
number of electron 559.9999564 magnetization
augmentation part 51.8989614 magnetization
Broyden mixing:
rms(total) = 0.81187E+01 rms(broyden)= 0.81130E+01
rms(prec ) = 0.84309E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.78504456
-Hartree energ DENC = -75964.77212461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.58288706
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01278125
eigenvalues EBANDS = -7118.40507865
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.73657398 eV
energy without entropy = -955.74935524 energy(sigma->0) = -955.74083440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1082104E+03 (-0.4718553E+02)
number of electron 559.9999639 magnetization
augmentation part 42.2461127 magnetization
Broyden mixing:
rms(total) = 0.37583E+01 rms(broyden)= 0.37560E+01
rms(prec ) = 0.37910E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1331
1.1331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.78504456
-Hartree energ DENC = -77271.04963840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.56988670
PAW double counting = 45864.93051017 -45468.30706396
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5764.18370126
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.52619538 eV
energy without entropy = -847.53779121 energy(sigma->0) = -847.53006066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4643776E+00 (-0.1437077E+01)
number of electron 559.9999643 magnetization
augmentation part 41.5689812 magnetization
Broyden mixing:
rms(total) = 0.14615E+01 rms(broyden)= 0.14612E+01
rms(prec ) = 0.14895E+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 = 45854.78504456
-Hartree energ DENC = -77478.44800069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.64788027
PAW double counting = 65429.51269357 -65032.55580742
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5567.73239490
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06181778 eV
energy without entropy = -847.07341363 energy(sigma->0) = -847.06568306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3295968E+00 (-0.9606153E-01)
number of electron 559.9999641 magnetization
augmentation part 41.7822818 magnetization
Broyden mixing:
rms(total) = 0.59375E+00 rms(broyden)= 0.59374E+00
rms(prec ) = 0.61099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5576
1.0860 1.0860 2.5008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.78504456
-Hartree energ DENC = -77575.68227257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.60845053
PAW double counting = 75431.04262607 -75034.14130255
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5474.07353383
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73222096 eV
energy without entropy = -846.74381681 energy(sigma->0) = -846.73608624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4028684E-01 (-0.4138707E-01)
number of electron 559.9999642 magnetization
augmentation part 41.7068705 magnetization
Broyden mixing:
rms(total) = 0.85853E-01 rms(broyden)= 0.85809E-01
rms(prec ) = 0.96172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4978
2.5219 1.0358 1.0358 1.3976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.78504456
-Hartree energ DENC = -77700.32140006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.51496357
PAW double counting = 83249.82980272 -82853.50882847
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5354.72028327
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69193413 eV
energy without entropy = -846.70352997 energy(sigma->0) = -846.69579941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.6610300E-02 (-0.6783125E-02)
number of electron 559.9999642 magnetization
augmentation part 41.6655886 magnetization
Broyden mixing:
rms(total) = 0.58753E-01 rms(broyden)= 0.58725E-01
rms(prec ) = 0.66876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3893
2.5570 1.6655 1.0243 1.0243 0.6754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.78504456
-Hartree energ DENC = -77723.44414949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.05904361
PAW double counting = 82819.52838034 -82423.17262233
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5332.18300795
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69854443 eV
energy without entropy = -846.71014027 energy(sigma->0) = -846.70240971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.1506801E-03 (-0.6350132E-03)
number of electron 559.9999642 magnetization
augmentation part 41.6784136 magnetization
Broyden mixing:
rms(total) = 0.32565E-01 rms(broyden)= 0.32562E-01
rms(prec ) = 0.41350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4779
2.5075 2.2659 1.0272 1.0272 1.0199 1.0199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.78504456
-Hartree energ DENC = -77734.68137752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17067871
PAW double counting = 82601.09917664 -82204.66232699
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5321.13835598
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69839375 eV
energy without entropy = -846.70998959 energy(sigma->0) = -846.70225903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1197628E-02 (-0.6743404E-03)
number of electron 559.9999642 magnetization
augmentation part 41.6791939 magnetization
Broyden mixing:
rms(total) = 0.11395E-01 rms(broyden)= 0.11383E-01
rms(prec ) = 0.20439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5061
2.9574 2.5181 1.1471 1.1471 0.9057 0.9339 0.9339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.78504456
-Hartree energ DENC = -77751.78687652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31039827
PAW double counting = 82280.77163146 -81884.26907738
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5304.23947860
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69959137 eV
energy without entropy = -846.71118722 energy(sigma->0) = -846.70345666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.2995666E-02 (-0.4083400E-03)
number of electron 559.9999642 magnetization
augmentation part 41.6840318 magnetization
Broyden mixing:
rms(total) = 0.13099E-01 rms(broyden)= 0.13094E-01
rms(prec ) = 0.17252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5035
3.1085 2.5425 1.1519 1.1519 1.1483 1.1483 0.8884 0.8884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.78504456
-Hartree energ DENC = -77764.50111901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38382278
PAW double counting = 82186.78724237 -81790.23935871
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5291.64698587
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70258704 eV
energy without entropy = -846.71418289 energy(sigma->0) = -846.70645232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3675595E-02 (-0.2577087E-03)
number of electron 559.9999642 magnetization
augmentation part 41.6829446 magnetization
Broyden mixing:
rms(total) = 0.90212E-02 rms(broyden)= 0.90131E-02
rms(prec ) = 0.11946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6173
3.5369 2.3709 2.3709 1.1472 1.1472 0.8962 1.0369 1.0246 1.0246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.78504456
-Hartree energ DENC = -77771.97000264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41158917
PAW double counting = 82236.24529804 -81839.69839872
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.20855989
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70626263 eV
energy without entropy = -846.71785848 energy(sigma->0) = -846.71012792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4818318E-02 (-0.1268689E-03)
number of electron 559.9999642 magnetization
augmentation part 41.6811778 magnetization
Broyden mixing:
rms(total) = 0.38781E-02 rms(broyden)= 0.38720E-02
rms(prec ) = 0.54447E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7174
4.8280 2.7828 2.4819 1.0780 1.0780 1.0923 1.0923 0.8818 0.9297 0.9297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.78504456
-Hartree energ DENC = -77781.22814616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44806558
PAW double counting = 82335.61788357 -81939.07736708
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5274.98532826
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71108095 eV
energy without entropy = -846.72267680 energy(sigma->0) = -846.71494624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1912313E-02 (-0.3931658E-04)
number of electron 559.9999642 magnetization
augmentation part 41.6800268 magnetization
Broyden mixing:
rms(total) = 0.36259E-02 rms(broyden)= 0.36247E-02
rms(prec ) = 0.42746E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7005
5.2780 2.8154 2.4689 1.0049 1.0049 1.1431 1.1431 1.0235 1.0235 0.9509
0.8492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.78504456
-Hartree energ DENC = -77785.00589869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45186018
PAW double counting = 82344.64651908 -81948.10962861
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5271.20965663
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71299327 eV
energy without entropy = -846.72458911 energy(sigma->0) = -846.71685855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.9278584E-03 (-0.1738135E-04)
number of electron 559.9999642 magnetization
augmentation part 41.6802633 magnetization
Broyden mixing:
rms(total) = 0.23936E-02 rms(broyden)= 0.23921E-02
rms(prec ) = 0.28812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7334
5.6624 2.8196 2.4554 1.3709 1.3709 1.2723 1.0511 1.0511 0.8932 0.8932
0.9803 0.9803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.78504456
-Hartree energ DENC = -77786.00631243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44749990
PAW double counting = 82330.50251111 -81933.96608701
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5270.20534409
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71392112 eV
energy without entropy = -846.72551697 energy(sigma->0) = -846.71778641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2310
total energy-change (2. order) :-0.7677458E-03 (-0.2770394E-05)
number of electron 559.9999642 magnetization
augmentation part 41.6804434 magnetization
Broyden mixing:
rms(total) = 0.12447E-02 rms(broyden)= 0.12444E-02
rms(prec ) = 0.16164E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8690
6.9168 3.2384 2.5353 2.4417 0.9577 0.9577 1.1672 1.1672 1.0378 1.0378
0.9864 0.9864 0.8665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.78504456
-Hartree energ DENC = -77786.77375798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44463864
PAW double counting = 82319.94655610 -81923.41115601
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5269.43478101
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71468887 eV
energy without entropy = -846.72628472 energy(sigma->0) = -846.71855415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.5177036E-03 (-0.3670492E-05)
number of electron 559.9999642 magnetization
augmentation part 41.6807858 magnetization
Broyden mixing:
rms(total) = 0.70114E-03 rms(broyden)= 0.70052E-03
rms(prec ) = 0.84847E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8695
7.1378 3.3922 2.6285 2.4752 1.2832 1.2832 0.9789 0.9789 1.0376 1.0376
0.8779 0.8779 1.0921 1.0921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.78504456
-Hartree energ DENC = -77787.44574372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44170169
PAW double counting = 82313.78841449 -81917.25377779
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5268.75961264
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71520657 eV
energy without entropy = -846.72680242 energy(sigma->0) = -846.71907186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.1078046E-03 (-0.3378321E-05)
number of electron 559.9999642 magnetization
augmentation part 41.6805386 magnetization
Broyden mixing:
rms(total) = 0.71113E-03 rms(broyden)= 0.70996E-03
rms(prec ) = 0.77971E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8271
7.3939 3.5160 2.8035 2.4746 1.2392 1.2392 0.9792 0.9792 1.1297 1.1297
0.9499 0.8667 0.8667 0.9194 0.9194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.78504456
-Hartree energ DENC = -77787.57303269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44457474
PAW double counting = 82314.61309275 -81918.07806811
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5268.63569246
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71531438 eV
energy without entropy = -846.72691023 energy(sigma->0) = -846.71917966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2793893E-04 (-0.3946121E-06)
number of electron 559.9999642 magnetization
augmentation part 41.6807120 magnetization
Broyden mixing:
rms(total) = 0.59443E-03 rms(broyden)= 0.59438E-03
rms(prec ) = 0.63890E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8052
7.3633 3.6318 2.8184 2.4548 1.3550 1.3550 1.3357 1.0474 1.0474 0.9160
0.9160 0.8554 0.9810 0.9810 0.9126 0.9126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.78504456
-Hartree energ DENC = -77787.60824492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44391597
PAW double counting = 82313.92613365 -81917.39016331
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5268.60079511
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71534232 eV
energy without entropy = -846.72693817 energy(sigma->0) = -846.71920760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1745270E-04 (-0.1811241E-06)
number of electron 559.9999642 magnetization
augmentation part 41.6807111 magnetization
Broyden mixing:
rms(total) = 0.30464E-03 rms(broyden)= 0.30455E-03
rms(prec ) = 0.33930E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9054
7.8757 4.6142 2.9372 2.4846 2.1720 1.2824 1.2824 1.0761 1.0131 1.0131
0.9695 0.8812 0.8812 0.9904 0.9904 0.9643 0.9643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.78504456
-Hartree energ DENC = -77787.63013400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44463443
PAW double counting = 82315.64032728 -81919.10400091
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5268.57999797
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71535977 eV
energy without entropy = -846.72695562 energy(sigma->0) = -846.71922505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1149306E-04 (-0.1715669E-06)
number of electron 559.9999642 magnetization
augmentation part 41.6806911 magnetization
Broyden mixing:
rms(total) = 0.10880E-03 rms(broyden)= 0.10859E-03
rms(prec ) = 0.13055E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8916
8.0061 4.7309 2.8859 2.4770 2.2924 1.3116 1.3116 1.0203 1.0203 0.9836
0.9836 1.1824 1.0789 1.0789 1.0073 0.9078 0.9078 0.8621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.78504456
-Hartree energ DENC = -77787.69392005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44526145
PAW double counting = 82316.45377003 -81919.91709589
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5268.51719821
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71537126 eV
energy without entropy = -846.72696711 energy(sigma->0) = -846.71923655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2108020E-05 (-0.7157142E-07)
number of electron 559.9999642 magnetization
augmentation part 41.6806911 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.78504456
-Hartree energ DENC = -77787.71629344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44546731
PAW double counting = 82316.80993130 -81920.27338803
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5268.49490190
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71537337 eV
energy without entropy = -846.72696922 energy(sigma->0) = -846.71923865
--------------------------------------------------------------------------------------------------------
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 -90.2996 2 -90.2956 3 -90.2479 4 -89.9524 5 -90.0563
6 -90.2180 7 -90.4202 8 -90.1777 9 -90.2374 10 -90.3402
11 -89.9242 12 -90.4260 13 -90.2053 14 -90.3542 15 -90.4491
16 -90.2755 17 -91.1712 18 -89.9671 19 -90.3848 20 -90.1890
21 -90.4451 22 -90.2349 23 -90.1676 24 -90.5827 25 -89.9455
26 -90.5722 27 -90.1828 28 -91.1730 29 -90.7698 30 -90.6203
31 -90.7002 32 -75.4398 33 -76.2993 34 -76.1479 35 -76.0216
36 -76.4546 37 -76.1167 38 -76.1399 39 -75.9022 40 -76.0590
41 -76.2403 42 -76.0674 43 -75.7271 44 -76.1909 45 -76.3178
46 -76.1895 47 -76.7265 48 -75.4689 49 -75.9669 50 -76.0994
51 -76.1699 52 -76.4212 53 -76.2117 54 -76.1559 55 -76.2441
56 -76.0465 57 -76.3487 58 -76.0468 59 -76.3831 60 -76.1155
61 -76.0681 62 -76.4852 63 -75.4699 64 -76.5040 65 -76.1292
66 -76.9118 67 -76.5075 68 -76.4215 69 -76.1128 70 -76.5701
71 -76.0694 72 -76.3526 73 -76.0539 74 -76.5264 75 -76.2662
76 -76.7842 77 -76.2848 78 -76.3916 79 -75.4963 80 -76.1015
81 -76.0847 82 -76.4762 83 -76.4900 84 -76.2364 85 -76.1555
86 -76.9191 87 -76.0450 88 -76.5128 89 -76.0360 90 -76.4718
91 -76.1726 92 -76.1423 93 -76.1837 94 -76.3868 95 -76.4639
96 -76.5398 97 -76.2739 98 -76.3726 99 -76.1543 100 -76.1508
101 -74.7532 102 -38.9276 103 -40.6645 104 -38.9635 105 -40.6162
106 -38.9428 107 -40.7132 108 -38.9719 109 -40.6928 110 -40.4734
111 -40.3254 112 -40.5472 113 -40.2638 114 -40.1954 115 -40.3844
116 -39.0752 117 -38.6752
E-fermi : -1.3072 XC(G=0): -6.1515 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8667 2.00000
3 -21.8428 2.00000
4 -21.6897 2.00000
5 -21.6205 2.00000
6 -21.5762 2.00000
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202 -4.3569 2.00000
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206 -4.2768 2.00000
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214 -4.0820 2.00000
215 -4.0796 2.00000
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250 -3.2654 2.00000
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254 -3.1648 2.00000
255 -3.1418 2.00000
256 -3.1275 2.00000
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258 -3.0834 2.00000
259 -3.0759 2.00000
260 -3.0527 2.00000
261 -3.0342 2.00000
262 -3.0123 2.00000
263 -3.0027 2.00000
264 -2.9949 2.00000
265 -2.9713 2.00000
266 -2.9559 2.00000
267 -2.9328 2.00000
268 -2.8644 2.00000
269 -2.8380 2.00000
270 -2.8032 2.00000
271 -2.7646 2.00000
272 -2.7323 2.00000
273 -2.6929 2.00000
274 -2.6597 2.00000
275 -2.6366 2.00000
276 -2.5610 2.00000
277 -2.5014 2.00000
278 -2.4709 2.00000
279 -2.4245 2.00000
280 -1.4756 2.00013
281 2.5416 -0.00000
282 3.1335 -0.00000
283 3.6060 -0.00000
284 3.9025 -0.00000
285 4.3733 0.00000
286 4.4598 0.00000
287 4.4898 0.00000
288 4.5764 0.00000
289 4.6094 0.00000
290 4.7907 0.00000
291 4.8451 0.00000
292 4.9081 0.00000
293 5.1650 0.00000
294 5.1988 0.00000
295 5.2385 0.00000
296 5.2961 0.00000
297 5.3633 0.00000
298 5.3740 0.00000
299 5.4089 0.00000
300 5.4754 0.00000
301 5.5784 0.00000
302 5.6436 0.00000
303 5.7072 0.00000
304 5.7489 0.00000
305 5.8587 0.00000
306 5.8813 0.00000
307 5.9525 0.00000
308 6.0036 0.00000
309 6.0584 0.00000
310 6.1107 0.00000
311 6.1962 0.00000
312 6.2249 0.00000
313 6.2498 0.00000
314 6.2699 0.00000
315 6.3242 0.00000
316 6.3481 0.00000
317 6.3760 0.00000
318 6.4071 0.00000
319 6.4252 0.00000
320 6.4640 0.00000
321 6.5449 0.00000
322 6.5492 0.00000
323 6.5764 0.00000
324 6.5986 0.00000
325 6.6440 0.00000
326 6.6531 0.00000
327 6.6716 0.00000
328 6.7553 0.00000
329 6.7708 0.00000
330 6.8061 0.00000
331 6.8172 0.00000
332 6.8337 0.00000
333 6.8666 0.00000
334 6.8815 0.00000
335 6.9025 0.00000
336 6.9350 0.00000
337 6.9677 0.00000
338 7.0062 0.00000
339 7.0341 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4043 2.00000
2 -21.9274 2.00000
3 -21.7927 2.00000
4 -21.6885 2.00000
5 -21.6130 2.00000
6 -21.5771 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
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26.805 37.410 -0.003 -0.001 -0.001 -0.005 -0.001 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.988 -0.000 0.000
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-0.001 -0.001 0.000 -0.000 4.283 0.000 -0.000 7.988
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-0.001 -0.001 -0.000 7.988 -0.000 -0.001 14.907 -0.001
-0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.907
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.016 0.076 -0.082 -0.008 -0.033
-7.078 3.881 -0.118 -0.010 -0.042 0.047 0.005 0.019
0.200 -0.118 5.979 0.058 -0.119 -1.968 -0.015 0.046
0.016 -0.010 0.058 6.440 0.023 -0.015 -2.147 -0.010
0.076 -0.042 -0.119 0.023 5.976 0.046 -0.010 -1.964
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-0.033 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57503.60309 57463.11315-69112.11985 -81.66120 391.70192 -136.42256
Hartree 67443.49690 67167.53666-56823.24551 4.55529 438.97445 -103.20001
E(xc) -2610.56099 -2609.07141 -2610.55044 0.58313 -0.19959 -0.25857
Local ************************118031.92650 80.57773 -852.65883 213.90358
n-local -800.22170 -795.71590 -782.63750 -10.93675 -4.85804 0.53616
augment 335.43793 332.27808 329.90643 1.04843 1.86638 1.52672
Kinetic 10527.66707 10477.90990 10438.25318 14.45650 28.72314 19.52962
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8874800 -25.0345843 -44.8699988 8.6231325 3.5494323 -4.3850527
in kB -14.3237911 -18.0309499 -32.3172413 6.2107391 2.5564489 -3.1582975
external PRESSURE = -21.5573275 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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0.102E+03 -.103E+03 -.697E+03 -.129E+03 0.120E+03 0.729E+03 0.242E+02 -.162E+02 -.315E+02 -.551E-03 0.375E-03 0.647E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.219E-05 -.468E-04 -.185E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.151E-04 -.448E-04 -.338E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.885E-05 -.132E-04 0.308E-05
-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.570E-05 0.375E-04 -.930E-04
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.790E-05 -.401E-04 0.437E-05
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.293E-05 -.536E-04 0.604E-05
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.289E-04 -.190E-04 0.317E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.748E-05 0.459E-04 -.371E-04
-.338E+02 0.384E+02 -.272E+02 0.396E+02 -.414E+02 0.227E+02 -.577E+01 0.298E+01 0.441E+01 -.181E-04 -.319E-04 0.442E-04
0.458E+02 0.542E+02 -.963E+02 -.517E+02 -.588E+02 0.929E+02 0.580E+01 0.461E+01 0.336E+01 0.164E-04 -.481E-04 0.827E-04
0.477E+02 -.759E+02 -.145E+03 -.527E+02 0.825E+02 0.145E+03 0.500E+01 -.662E+01 0.534E+00 -.813E-05 -.711E-04 0.113E-03
-.258E+02 0.751E+02 -.163E+03 0.283E+02 -.829E+02 0.163E+03 -.253E+01 0.776E+01 -.510E+00 0.281E-04 -.248E-04 0.192E-03
0.291E+02 -.322E+01 -.202E+03 -.329E+02 0.746E+00 0.209E+03 0.384E+01 0.251E+01 -.679E+01 0.481E-05 0.424E-04 0.241E-03
-.878E+02 -.121E+01 -.161E+03 0.948E+02 0.144E+01 0.163E+03 -.769E+01 -.171E+00 -.208E+01 -.678E-05 0.492E-04 0.708E-04
-.560E+02 0.261E+02 -.132E+03 0.643E+02 -.309E+02 0.134E+03 -.751E+01 0.431E+01 -.189E+01 -.107E-03 0.545E-04 0.626E-04
0.402E+02 -.326E+02 -.629E+02 -.415E+02 0.330E+02 0.568E+02 0.239E+01 -.964E+00 0.721E+01 -.438E-04 0.474E-04 0.178E-03
-----------------------------------------------------------------------------------------------
-.134E+03 -.330E+02 0.939E+02 0.853E-12 -.270E-12 0.711E-12 0.134E+03 0.331E+02 -.939E+02 -.911E-03 0.419E-03 0.230E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.007560 0.071234 0.072294
3.64319 1.18663 7.19093 -0.076682 -0.051492 -0.075042
2.95044 0.85753 14.26231 -0.051883 -0.049184 -0.098161
0.98016 3.85214 3.50165 -0.003436 -0.025508 -0.026355
0.91191 3.70066 10.83196 -0.130667 0.515405 -0.626147
3.42637 3.59238 5.35134 -0.005830 0.013490 -0.080444
3.36169 3.36290 12.55884 0.074009 0.091378 0.150128
1.25716 6.12920 8.94385 -0.110136 -0.238951 0.232622
3.70061 6.06168 7.17946 -0.038046 -0.000927 0.042874
3.20832 5.74958 14.47542 0.265749 -0.086020 0.100067
1.10768 8.70983 3.42919 -0.003412 -0.005670 -0.037050
0.86185 8.51466 10.85531 0.281308 -0.154888 -0.082477
3.50580 8.47334 5.34819 -0.024542 -0.026967 -0.083953
3.36978 8.17726 12.62876 0.095641 -0.206613 0.084073
6.08976 1.66641 9.05526 0.032031 -0.048288 -0.222205
8.47391 0.94253 7.21552 0.075205 -0.034953 -0.107148
7.93519 1.18005 14.44943 0.055200 0.000967 -0.053581
5.81565 3.57445 3.47499 0.050164 -0.009126 -0.011761
5.84833 4.11701 10.79491 -0.261153 0.859949 -0.189140
8.25403 3.36542 5.37144 0.011441 0.061134 -0.086538
8.17351 3.43457 12.55381 0.002632 0.012617 -0.014416
6.16166 6.59339 9.01815 -0.054997 -0.084601 0.111113
8.53625 5.87040 7.14229 0.059715 0.021442 0.024220
7.96828 6.38822 15.23723 -0.108311 -0.067481 -0.092137
5.88685 8.45173 3.45303 0.041360 0.002489 0.000816
5.75108 8.99104 10.84739 0.374369 -0.644679 0.558602
8.35242 8.26439 5.29994 0.008886 0.012036 -0.109060
8.20147 8.33240 12.75667 0.026328 0.018497 -0.020870
9.40261 3.76139 15.25367 0.024592 -0.005698 0.006292
5.29625 2.10010 15.19124 -0.037701 0.191852 0.062588
5.51480 4.99932 16.30408 1.157003 -0.164243 0.253600
0.69799 0.14651 2.41642 -0.012631 -0.016558 0.019723
0.79461 0.27824 10.26788 -0.110433 0.004298 -0.061659
2.93808 2.34424 6.28344 0.006115 0.007779 0.034374
2.91389 1.81445 12.93226 -0.008458 -0.052210 -0.008034
1.50512 2.61629 2.51596 0.002918 0.037719 0.010304
1.52236 2.69321 9.71735 -0.020959 -0.165663 -0.068956
4.07524 4.76882 6.27120 0.020542 -0.070680 -0.008683
3.49799 4.25310 13.93280 0.019983 -0.128812 -0.033301
4.53334 3.00847 4.30796 0.033284 -0.021186 0.009751
4.37021 3.65170 11.25589 -0.521941 -0.686692 1.186106
2.17067 4.24195 4.54961 -0.039386 0.020550 0.017830
1.93728 3.96716 12.02362 0.011447 0.003559 -0.005281
2.60550 0.68284 8.34240 0.027182 -0.005453 -0.015895
1.48239 0.67163 14.94170 -0.056352 -0.011564 -0.003574
0.13701 1.40821 7.86991 -0.036530 0.026898 -0.026610
8.74387 2.23289 15.42726 -0.009660 0.016969 0.008284
0.49536 5.06854 2.56549 -0.006075 -0.016652 0.022326
0.69133 5.13438 10.09884 -0.285283 0.178184 -0.487591
3.00486 7.23003 6.27931 -0.013711 0.050551 -0.008385
3.69178 6.69766 13.22287 0.073243 0.156909 0.186929
1.61609 7.42942 2.49391 0.004955 0.003358 0.021317
1.40408 7.58213 9.65039 -0.026453 0.137062 0.051558
4.11017 9.66701 6.28089 0.019806 -0.025716 0.023225
3.67461 9.20618 13.85014 0.000030 0.026903 0.011335
4.64460 7.88531 4.34328 0.013463 0.003404 0.031578
4.28641 8.47814 11.32577 0.143397 -0.008274 -0.068823
2.27596 9.10900 4.49739 -0.014195 0.024254 0.033154
1.82239 8.40849 12.17024 0.013633 -0.019105 0.004676
2.70045 5.62431 8.39224 0.066015 0.020826 -0.070184
0.28041 6.25708 7.65577 -0.012796 0.065197 -0.079662
8.95540 5.21500 15.92007 0.065771 -0.001686 0.076818
5.43753 9.62382 2.44379 0.010337 -0.012042 0.012862
5.60880 0.78033 10.33861 0.064878 -0.052697 0.247452
7.96584 1.89758 6.00423 -0.026550 0.024898 0.038766
7.65161 1.95378 13.02861 0.017273 -0.021003 0.018036
6.33914 2.30596 2.53196 -0.011643 0.024231 0.006838
6.42018 3.16217 9.60558 0.081342 -0.055671 0.195003
8.56655 4.33340 6.63840 -0.011538 -0.088413 -0.033707
9.00510 4.16105 13.72285 0.049849 0.014224 0.013755
9.50238 3.20729 4.35038 0.051508 -0.032227 0.001147
9.22310 3.17975 11.40751 1.075226 -0.332402 -1.735467
6.98005 3.94776 4.55312 -0.044006 0.012331 0.013125
6.88033 4.23986 12.05090 0.028588 -0.005413 -0.018394
7.39455 0.94838 8.42524 -0.093091 0.024847 0.081569
6.50874 0.96083 15.24197 -0.012077 -0.095290 -0.011741
4.95317 1.81032 7.91203 0.075631 0.016056 0.090159
3.83165 1.47802 15.50345 0.013424 -0.059135 0.007387
5.40081 4.76328 2.47208 -0.007872 -0.001935 -0.009239
5.72889 5.64051 10.25825 -0.192891 0.058134 -0.335562
8.05086 6.77733 5.88571 -0.033470 0.041092 0.005002
8.18172 6.99163 13.70514 0.135478 0.010676 0.004924
6.37924 7.16884 2.51406 0.011117 0.017063 0.013658
6.31915 8.09314 9.62248 -0.016688 0.123868 -0.050259
8.66875 9.20291 6.59193 0.011037 -0.024404 0.019556
8.64196 9.52621 13.90780 0.011861 0.049431 0.007934
9.59971 8.13111 4.27945 0.063020 -0.027734 0.018885
9.12757 8.07245 11.38136 -0.726827 0.414554 1.662287
7.08244 8.86113 4.48485 -0.052768 0.037677 -0.000767
6.75574 8.82575 12.16072 0.019519 0.001112 -0.007904
7.56425 6.05952 8.42406 -0.021365 -0.006946 -0.004696
6.52024 5.65571 15.18234 -0.272270 -0.148391 -0.035340
5.06937 6.63853 7.82524 0.008717 0.020777 -0.046299
4.09170 5.74565 15.91480 -0.168123 -0.147158 -0.028297
5.54987 3.35070 16.18549 -0.184484 0.224557 -0.242308
5.26040 2.57325 13.60770 -0.035396 -0.061773 -0.044494
8.06481 7.57367 16.35908 0.055074 0.027456 0.036804
1.17971 3.57497 15.79249 -0.014511 0.009713 -0.025350
1.67154 6.26248 14.73823 0.427610 -0.083098 0.383131
6.15524 5.17927 17.84337 -0.778244 0.460281 -0.381345
3.68372 6.65273 18.60490 -1.885488 1.128514 -0.081952
1.00570 1.09031 2.51267 0.003070 -0.016708 -0.013155
1.94674 2.90037 1.69924 0.007419 -0.015956 -0.004416
0.93543 5.96285 2.56643 0.009984 0.010756 -0.011123
2.04724 7.67811 1.65985 0.000077 -0.016284 0.003298
5.77267 0.81621 2.53088 0.002934 -0.015540 -0.027723
6.71537 2.57148 1.67677 0.000221 -0.012623 0.003173
5.77530 5.68547 2.53725 0.013360 0.017933 -0.010677
6.76885 7.42156 1.66092 0.004015 -0.019408 0.005058
5.99328 2.18957 13.07753 0.037319 -0.010859 -0.069772
0.79929 0.11829 14.51457 -0.016082 0.003464 0.003775
7.47049 8.33635 16.26608 0.003219 0.014127 0.013945
1.46127 2.63892 15.83927 0.019164 -0.019893 0.007243
1.23530 5.94850 15.55375 0.021927 0.030426 -0.018622
7.11241 5.19784 18.06593 -0.665289 0.060019 -0.540453
4.49913 6.18042 18.76149 0.794895 -0.441905 -0.684642
3.41396 6.75445 17.65232 1.058263 -0.574676 1.073477
-----------------------------------------------------------------------------------
total drift: 0.082604 0.102587 0.016876
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.7153733712 eV
energy without entropy= -846.7269692194 energy(sigma->0) = -846.71923865
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.502 2.119
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.604 0.924 0.471 1.999
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.950 0.474 2.044
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.975 0.508 2.102
14 0.623 0.984 0.514 2.120
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 2.049
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.519 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.947 0.472 2.039
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.439 1.940
29 0.623 0.958 0.476 2.058
30 0.629 0.978 0.495 2.101
31 0.612 0.928 0.457 1.996
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 3.000 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.007 0.006 4.251
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 2.984 0.006 4.224
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.000 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.953 0.006 4.199
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.240 2.957 0.007 4.204
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 1.230 2.973 0.005 4.208
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.239 2.986 0.006 4.231
93 1.231 3.007 0.005 4.242
94 1.236 2.955 0.005 4.196
95 1.234 2.983 0.005 4.223
96 1.245 2.985 0.010 4.240
97 1.243 2.956 0.011 4.210
98 1.245 2.958 0.011 4.214
99 1.246 2.950 0.011 4.207
100 1.231 2.957 0.009 4.196
101 1.238 2.954 0.014 4.206
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 0.150 0.006 0.000 0.156
115 0.146 0.005 0.000 0.152
116 0.159 0.006 0.000 0.166
117 0.147 0.005 0.000 0.153
--------------------------------------------------
tot 108.09 239.26 16.08 363.43
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): 1086.736
User time (sec): 897.592
System time (sec): 189.144
Elapsed time (sec): 1087.868
Maximum memory used (kb): 945504.
Average memory used (kb): N/A
Minor page faults: 312924
Major page faults: 0
Voluntary context switches: 22531