iterations/neb0_image02_iter23_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 2025.07.01 03:08:29
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 0.302 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.094 0.380 0.462- 43 1.60 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 0.346 0.536- 39 1.63 43 1.64 35 1.66 41 1.68
8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.333 0.589 0.619- 39 1.62 99 1.63 51 1.64 94 1.67
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 0.838 0.539- 51 1.62 57 1.63 55 1.63 59 1.64
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 0.815 0.121 0.617- 66 1.64 47 1.65 76 1.65 86 1.65
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 0.353 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 0.655 0.650- 92 1.63 97 1.64 82 1.66 62 1.69
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 0.856 0.544- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.543 0.216 0.649- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.573 0.511 0.697- 92 1.62 100 1.63 95 1.63 94 1.70
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 1.63
40 0.465 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.480- 19 1.62 7 1.68
42 0.223 0.435 0.194- 6 1.63 4 1.63
43 0.199 0.407 0.513- 5 1.60 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 0.230 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 0.380 0.688 0.565- 14 1.62 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 1.62 14 1.63
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 26 1.62 14 1.63
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.187 0.863 0.520- 12 1.63 14 1.64
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 0.920 0.536 0.680- 29 1.67 24 1.69
63 0.558 0.988 0.104- 106 1.00 25 1.61
64 0.576 0.080 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.200 0.556- 17 1.64 21 1.64
67 0.651 0.237 0.108- 107 0.97 18 1.67
68 0.659 0.325 0.410- 15 1.63 19 1.63
69 0.879 0.445 0.283- 23 1.62 20 1.62
70 0.924 0.427 0.586- 21 1.61 29 1.63
71 0.975 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.716 0.405 0.194- 20 1.62 18 1.63
74 0.706 0.435 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.098 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 1.65
79 0.554 0.489 0.106- 108 1.00 18 1.61
80 0.588 0.579 0.438- 19 1.62 22 1.62
81 0.826 0.696 0.251- 23 1.62 27 1.63
82 0.840 0.718 0.585- 28 1.65 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 1.65 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 0.579 0.647- 31 1.62 24 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.422 0.587 0.680- 10 1.67 31 1.70
95 0.568 0.345 0.690- 30 1.61 31 1.63
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 1.62
99 0.176 0.642 0.630- 114 0.97 10 1.63
100 0.630 0.533 0.761- 115 0.97 31 1.63
101 0.376 0.684 0.796- 116 0.98 117 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 0.619- 45 0.98
112 0.767 0.856 0.694- 97 0.97
113 0.150 0.271 0.676- 98 0.98
114 0.126 0.611 0.664- 99 0.97
115 0.728 0.533 0.768- 100 0.97
116 0.463 0.633 0.797- 101 0.98
117 0.365 0.685 0.754- 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
0.302282810 0.087620990 0.608532770
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345282450 0.345645100 0.536415590
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.332504240 0.589314040 0.618718310
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.346193300 0.838084090 0.539285310
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814508000 0.121171640 0.616678230
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.838721760 0.352550290 0.535784490
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.817608160 0.655479690 0.650191150
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.841756680 0.855542610 0.544407050
0.965348220 0.386017890 0.651028760
0.543017610 0.215739470 0.648523790
0.573035530 0.511406240 0.696649960
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299459110 0.186054590 0.551917180
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.359017380 0.435826350 0.594825870
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.198732700 0.407066800 0.513307860
0.267386660 0.070075480 0.356091680
0.151583600 0.069325490 0.637714920
0.014060210 0.144516440 0.335923740
0.897007770 0.229561120 0.658505320
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.379741940 0.687994600 0.565273040
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376891560 0.944690740 0.591191140
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187141260 0.862842240 0.519557290
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.920095130 0.535752260 0.679808140
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785262420 0.200496780 0.556096680
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924021820 0.427400540 0.585781620
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706127430 0.435231030 0.514357290
0.758857240 0.097326340 0.359627710
0.667833590 0.097751460 0.650552530
0.508313220 0.185781620 0.337721450
0.393197970 0.150708780 0.661808930
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.840272890 0.717757290 0.585049650
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.887001370 0.977947890 0.593609570
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693314390 0.905865990 0.519093880
0.776272950 0.621851440 0.359577360
0.668811110 0.579385240 0.647496900
0.520238550 0.681272050 0.334016810
0.421589240 0.587119580 0.679777780
0.567531170 0.344958550 0.690291530
0.539942500 0.264133400 0.580874070
0.828131700 0.777436000 0.698365930
0.121149880 0.366648730 0.673886990
0.176307050 0.642401580 0.630266390
0.629802040 0.532885200 0.761435910
0.376118360 0.683846640 0.796417230
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
0.615322760 0.225047750 0.558179940
0.081693600 0.012408470 0.619476470
0.766960940 0.855887390 0.694461510
0.149951560 0.270524590 0.675936760
0.125937400 0.610968940 0.663588840
0.727805110 0.532740810 0.768403390
0.462768090 0.632621240 0.796560240
0.364807080 0.685315190 0.753866850
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
0.30228281 0.08762099 0.60853277
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34528245 0.34564510 0.53641559
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33250424 0.58931404 0.61871831
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34619330 0.83808409 0.53928531
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81450800 0.12117164 0.61667823
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83872176 0.35255029 0.53578449
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81760816 0.65547969 0.65019115
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84175668 0.85554261 0.54440705
0.96534822 0.38601789 0.65102876
0.54301761 0.21573947 0.64852379
0.57303553 0.51140624 0.69664996
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29945911 0.18605459 0.55191718
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.35901738 0.43582635 0.59482587
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19873270 0.40706680 0.51330786
0.26738666 0.07007548 0.35609168
0.15158360 0.06932549 0.63771492
0.01406021 0.14451644 0.33592374
0.89700777 0.22956112 0.65850532
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.37974194 0.68799460 0.56527304
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37689156 0.94469074 0.59119114
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18714126 0.86284224 0.51955729
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92009513 0.53575226 0.67980814
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78526242 0.20049678 0.55609668
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92402182 0.42740054 0.58578162
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70612743 0.43523103 0.51435729
0.75885724 0.09732634 0.35962771
0.66783359 0.09775146 0.65055253
0.50831322 0.18578162 0.33772145
0.39319797 0.15070878 0.66180893
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84027289 0.71775729 0.58504965
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88700137 0.97794789 0.59360957
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69331439 0.90586599 0.51909388
0.77627295 0.62185144 0.35957736
0.66881111 0.57938524 0.64749690
0.52023855 0.68127205 0.33401681
0.42158924 0.58711958 0.67977778
0.56753117 0.34495855 0.69029153
0.53994250 0.26413340 0.58087407
0.82813170 0.77743600 0.69836593
0.12114988 0.36664873 0.67388699
0.17630705 0.64240158 0.63026639
0.62980204 0.53288520 0.76143591
0.37611836 0.68384664 0.79641723
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
0.61532276 0.22504775 0.55817994
0.08169360 0.01240847 0.61947647
0.76696094 0.85588739 0.69446151
0.14995156 0.27052459 0.67593676
0.12593740 0.61096894 0.66358884
0.72780511 0.53274081 0.76840339
0.46276809 0.63262124 0.79656024
0.36480708 0.68531519 0.75386685
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.94554043 0.85380697 14.25651101
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36454268 3.36807646 12.56697279
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.24002772 5.74246459 14.49513458
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.37341830 8.16655956 12.63420367
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93682659 1.18073524 14.44734024
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17277322 3.43536284 12.55218758
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.96703555 6.38720385 15.23247020
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20234645 8.33668097 12.75419416
9.40666197 3.76148185 15.25209346
5.29133736 2.10223443 15.19340782
5.58384158 4.98330605 16.32089233
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91802539 1.81297546 12.93013908
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.49838024 4.24683142 13.93539014
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93651502 3.96658916 12.02561229
2.60550118 0.68283790 8.34240193
1.47707911 0.67552976 14.94018108
0.13700719 1.40821444 7.86991389
8.74073075 2.23691701 15.42725192
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.70032698 6.70403954 13.24303589
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67255197 9.20536887 13.85023685
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82356432 8.40781090 12.17202193
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.96570138 5.22054146 15.92632757
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65184830 1.95370478 13.02805507
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00396430 4.16472763 13.72350434
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88073164 4.24103043 12.05019800
7.39454778 0.94837900 8.42524291
6.50758421 0.95252151 15.24093650
4.95316668 1.81031556 7.91203006
3.83144684 1.46855458 15.50464783
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.18788793 6.99405672 13.70635598
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64322519 9.52943718 13.90689505
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75587728 8.82704808 12.16116531
7.56425203 6.05951942 8.42406333
6.51710948 5.64571518 15.16935017
5.06937091 6.63853286 7.82523894
4.10810046 5.72108107 15.92561630
5.53020533 3.36138650 16.17192907
5.26137250 2.57380037 13.60853183
8.06958029 7.57558516 16.36109353
1.18052320 3.57274255 15.78760876
1.71799231 6.25976656 14.76567930
6.13699261 5.19260391 17.83867684
3.66501766 6.66362049 18.65820801
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
5.99590188 2.19293729 13.07686102
0.79604858 0.12091210 14.51289651
7.47351283 8.34004061 16.26962203
1.46117599 2.63607817 15.83563011
1.22717433 5.95347686 15.54634700
7.09196589 5.19119693 18.00190873
4.50936035 6.16446380 18.66155840
3.55479693 6.67793051 17.66135132
--------------------------------------------------------------------------------------------------------
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 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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 1347
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) : 0.4230415E+04 (-0.2386260E+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 = 45821.97017365
-Hartree energ DENC = -75930.10450446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.73131127
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01510606
eigenvalues EBANDS = -1934.22632284
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.41546796 eV
energy without entropy = 4230.43057402 energy(sigma->0) = 4230.42050331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4662276E+04 (-0.4562284E+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 = 45821.97017365
-Hartree energ DENC = -75930.10450446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.73131127
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01081382
eigenvalues EBANDS = -6596.52856006
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.86084938 eV
energy without entropy = -431.87166320 energy(sigma->0) = -431.86445398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5112749E+03 (-0.5090842E+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 = 45821.97017365
-Hartree energ DENC = -75930.10450446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.73131127
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01162985
eigenvalues EBANDS = -7107.80425069
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.13572398 eV
energy without entropy = -943.14735382 energy(sigma->0) = -943.13960059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1217624E+02 (-0.1213049E+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 = 45821.97017365
-Hartree energ DENC = -75930.10450446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.73131127
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01161969
eigenvalues EBANDS = -7119.98048311
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.31196656 eV
energy without entropy = -955.32358625 energy(sigma->0) = -955.31583979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3997365E+00 (-0.3991874E+00)
number of electron 559.9999576 magnetization
augmentation part 51.8766009 magnetization
Broyden mixing:
rms(total) = 0.81202E+01 rms(broyden)= 0.81146E+01
rms(prec ) = 0.84320E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45821.97017365
-Hartree energ DENC = -75930.10450446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.73131127
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01161855
eigenvalues EBANDS = -7120.38021844
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.71170303 eV
energy without entropy = -955.72332157 energy(sigma->0) = -955.71557588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080170E+03 (-0.4710267E+02)
number of electron 559.9999650 magnetization
augmentation part 42.2294716 magnetization
Broyden mixing:
rms(total) = 0.37620E+01 rms(broyden)= 0.37597E+01
rms(prec ) = 0.37947E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
1.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45821.97017365
-Hartree energ DENC = -77234.50079234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.67227212
PAW double counting = 45888.84982550 -45492.19055471
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5768.22441786
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.69472682 eV
energy without entropy = -847.70632264 energy(sigma->0) = -847.69859210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4622115E+00 (-0.1434422E+01)
number of electron 559.9999653 magnetization
augmentation part 41.5534359 magnetization
Broyden mixing:
rms(total) = 0.14609E+01 rms(broyden)= 0.14607E+01
rms(prec ) = 0.14889E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2782
1.2782 1.2782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45821.97017365
-Hartree energ DENC = -77441.64847216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.76522617
PAW double counting = 65506.11094550 -65109.10227120
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5572.05688413
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23251533 eV
energy without entropy = -847.24411117 energy(sigma->0) = -847.23638061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3339337E+00 (-0.9594780E-01)
number of electron 559.9999652 magnetization
augmentation part 41.7662262 magnetization
Broyden mixing:
rms(total) = 0.59347E+00 rms(broyden)= 0.59345E+00
rms(prec ) = 0.61072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5592
1.0867 1.0867 2.5042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45821.97017365
-Hartree energ DENC = -77538.50547702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.73446618
PAW double counting = 75526.68422415 -75129.72537390
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5478.78536155
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89858165 eV
energy without entropy = -846.91017749 energy(sigma->0) = -846.90244693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4407113E-01 (-0.4128897E-01)
number of electron 559.9999653 magnetization
augmentation part 41.6916765 magnetization
Broyden mixing:
rms(total) = 0.85783E-01 rms(broyden)= 0.85737E-01
rms(prec ) = 0.96183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4989
2.5202 1.0370 1.0370 1.4015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45821.97017365
-Hartree energ DENC = -77662.63888629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.65028617
PAW double counting = 83367.50497512 -82971.11879809
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5359.95102791
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85451051 eV
energy without entropy = -846.86610636 energy(sigma->0) = -846.85837580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6961070E-02 (-0.7415704E-02)
number of electron 559.9999653 magnetization
augmentation part 41.6489781 magnetization
Broyden mixing:
rms(total) = 0.59786E-01 rms(broyden)= 0.59757E-01
rms(prec ) = 0.67870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3797
2.5512 1.6561 1.0279 1.0279 0.6355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45821.97017365
-Hartree energ DENC = -77685.29969370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.18553329
PAW double counting = 82918.80958172 -82522.38727680
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5337.86855658
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86147158 eV
energy without entropy = -846.87306743 energy(sigma->0) = -846.86533687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.1128705E-03 (-0.6690812E-03)
number of electron 559.9999653 magnetization
augmentation part 41.6619677 magnetization
Broyden mixing:
rms(total) = 0.34237E-01 rms(broyden)= 0.34234E-01
rms(prec ) = 0.42912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
2.5103 2.2179 1.0296 1.0296 1.0078 1.0078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45821.97017365
-Hartree energ DENC = -77695.75241420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28920497
PAW double counting = 82712.47502407 -82315.97365594
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5327.59845810
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86135871 eV
energy without entropy = -846.87295456 energy(sigma->0) = -846.86522400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1182403E-02 (-0.6804963E-03)
number of electron 559.9999653 magnetization
augmentation part 41.6625837 magnetization
Broyden mixing:
rms(total) = 0.11811E-01 rms(broyden)= 0.11799E-01
rms(prec ) = 0.20925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5012
2.9495 2.5216 1.1455 1.1455 0.8998 0.9231 0.9231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45821.97017365
-Hartree energ DENC = -77712.39502833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42972551
PAW double counting = 82399.54109423 -82002.97441001
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5311.16286300
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86254112 eV
energy without entropy = -846.87413696 energy(sigma->0) = -846.86640640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3314000E-02 (-0.4440076E-03)
number of electron 559.9999653 magnetization
augmentation part 41.6675764 magnetization
Broyden mixing:
rms(total) = 0.13389E-01 rms(broyden)= 0.13383E-01
rms(prec ) = 0.17504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5085
3.1311 2.5444 1.1558 1.1558 1.1482 1.1482 0.8921 0.8921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45821.97017365
-Hartree energ DENC = -77725.21719451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50233799
PAW double counting = 82293.10415612 -81896.48723684
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5298.46685837
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86585512 eV
energy without entropy = -846.87745096 energy(sigma->0) = -846.86972040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4095495E-02 (-0.3111989E-03)
number of electron 559.9999653 magnetization
augmentation part 41.6675688 magnetization
Broyden mixing:
rms(total) = 0.93310E-02 rms(broyden)= 0.93219E-02
rms(prec ) = 0.12135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5932
3.4402 2.4582 2.1274 1.1720 1.1720 0.8901 1.0340 1.0225 1.0225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45821.97017365
-Hartree energ DENC = -77732.61375693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52678605
PAW double counting = 82342.94796011 -81946.32946925
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5291.10041108
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86995061 eV
energy without entropy = -846.88154646 energy(sigma->0) = -846.87381589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4695075E-02 (-0.1281920E-03)
number of electron 559.9999653 magnetization
augmentation part 41.6646949 magnetization
Broyden mixing:
rms(total) = 0.39595E-02 rms(broyden)= 0.39533E-02
rms(prec ) = 0.56953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6999
4.7031 2.7488 2.4852 1.0963 1.0963 1.0753 1.0753 0.9139 0.9139 0.8912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45821.97017365
-Hartree energ DENC = -77740.81711074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56518939
PAW double counting = 82438.15699911 -82041.54895829
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.92970565
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87464569 eV
energy without entropy = -846.88624153 energy(sigma->0) = -846.87851097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2182437E-02 (-0.3724297E-04)
number of electron 559.9999653 magnetization
augmentation part 41.6639644 magnetization
Broyden mixing:
rms(total) = 0.37728E-02 rms(broyden)= 0.37717E-02
rms(prec ) = 0.44595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7190
5.2927 2.8400 2.4727 1.0422 1.0422 1.0402 1.0402 1.1723 1.1723 0.8821
0.9121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45821.97017365
-Hartree energ DENC = -77744.87745158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56691350
PAW double counting = 82454.05411233 -82057.44844845
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5278.87089441
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87682812 eV
energy without entropy = -846.88842397 energy(sigma->0) = -846.88069341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1066751E-02 (-0.2657983E-04)
number of electron 559.9999653 magnetization
augmentation part 41.6642929 magnetization
Broyden mixing:
rms(total) = 0.26992E-02 rms(broyden)= 0.26969E-02
rms(prec ) = 0.31563E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7179
5.6406 2.8474 2.4572 1.2773 1.2773 0.9972 0.9972 1.3025 1.0600 1.0600
0.8491 0.8491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45821.97017365
-Hartree energ DENC = -77746.09489224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56144201
PAW double counting = 82441.21035884 -82044.60525111
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.64849285
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87789488 eV
energy without entropy = -846.88949072 energy(sigma->0) = -846.88176016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2517
total energy-change (2. order) :-0.6997949E-03 (-0.3297417E-05)
number of electron 559.9999653 magnetization
augmentation part 41.6644838 magnetization
Broyden mixing:
rms(total) = 0.14100E-02 rms(broyden)= 0.14097E-02
rms(prec ) = 0.17790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8588
6.7553 3.2038 2.5119 2.5119 1.1821 1.1821 1.0503 1.0503 0.9544 0.9544
0.8795 0.9644 0.9644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45821.97017365
-Hartree energ DENC = -77746.78594897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55921942
PAW double counting = 82430.79834259 -82034.19410558
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.95504263
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87859467 eV
energy without entropy = -846.89019052 energy(sigma->0) = -846.88245995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.5769219E-03 (-0.4284847E-05)
number of electron 559.9999653 magnetization
augmentation part 41.6647592 magnetization
Broyden mixing:
rms(total) = 0.71129E-03 rms(broyden)= 0.71045E-03
rms(prec ) = 0.85960E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8496
7.0947 3.3766 2.5822 2.4997 0.9825 0.9825 1.2253 1.2253 1.0203 1.0203
0.8600 0.8600 1.0826 1.0826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45821.97017365
-Hartree energ DENC = -77747.52316975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55709639
PAW double counting = 82423.16348220 -82026.55998780
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.21553313
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87917159 eV
energy without entropy = -846.89076744 energy(sigma->0) = -846.88303687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2634
total energy-change (2. order) :-0.9226694E-04 (-0.2983569E-05)
number of electron 559.9999653 magnetization
augmentation part 41.6645518 magnetization
Broyden mixing:
rms(total) = 0.67220E-03 rms(broyden)= 0.67114E-03
rms(prec ) = 0.75298E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8024
7.2807 3.4619 2.8051 2.4804 1.2609 1.2609 0.9807 0.9807 1.1146 1.1146
0.9191 0.9191 0.9585 0.8450 0.6544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45821.97017365
-Hartree energ DENC = -77747.65132817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55910783
PAW double counting = 82424.89702065 -82028.29323235
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.08977231
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87926386 eV
energy without entropy = -846.89085971 energy(sigma->0) = -846.88312914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3926604E-04 (-0.3105179E-06)
number of electron 559.9999653 magnetization
augmentation part 41.6646736 magnetization
Broyden mixing:
rms(total) = 0.56826E-03 rms(broyden)= 0.56822E-03
rms(prec ) = 0.62031E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8178
7.4224 3.7031 2.8087 2.4485 1.6225 1.2141 1.2141 0.9570 0.9570 1.0126
1.0126 1.0578 1.0578 0.8631 0.8665 0.8665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45821.97017365
-Hartree energ DENC = -77747.69651379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55909629
PAW double counting = 82424.30561366 -82027.70075768
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.04568211
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87930313 eV
energy without entropy = -846.89089897 energy(sigma->0) = -846.88316841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2424753E-04 (-0.2352926E-06)
number of electron 559.9999653 magnetization
augmentation part 41.6647295 magnetization
Broyden mixing:
rms(total) = 0.24851E-03 rms(broyden)= 0.24837E-03
rms(prec ) = 0.28605E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8929
7.7664 4.6300 2.9189 2.5007 2.1895 0.9792 0.9792 1.2294 1.2294 0.9806
0.9806 1.0272 1.0272 1.0265 1.0265 0.8438 0.8438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45821.97017365
-Hartree energ DENC = -77747.74526991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55946612
PAW double counting = 82426.55601829 -82029.95055561
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.99792675
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87932737 eV
energy without entropy = -846.89092322 energy(sigma->0) = -846.88319265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1000262E-04 (-0.1643868E-06)
number of electron 559.9999653 magnetization
augmentation part 41.6646739 magnetization
Broyden mixing:
rms(total) = 0.12159E-03 rms(broyden)= 0.12142E-03
rms(prec ) = 0.14260E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8790
7.8103 4.8050 2.8680 2.4509 2.4509 1.3344 1.3344 1.0903 1.0903 0.9757
0.9757 1.1139 0.9619 0.9619 1.0241 0.8623 0.8556 0.8556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45821.97017365
-Hartree energ DENC = -77747.80825804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56045674
PAW double counting = 82427.13573897 -82030.53008851
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.93612704
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87933738 eV
energy without entropy = -846.89093322 energy(sigma->0) = -846.88320266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2428562E-05 (-0.6442312E-07)
number of electron 559.9999653 magnetization
augmentation part 41.6646739 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45821.97017365
-Hartree energ DENC = -77747.83198111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56069129
PAW double counting = 82427.52163365 -82030.91612408
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.91250004
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87933980 eV
energy without entropy = -846.89093565 energy(sigma->0) = -846.88320509
--------------------------------------------------------------------------------------------------------
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 -90.2986 2 -90.2924 3 -90.2318 4 -89.9442 5 -90.0568
6 -90.2126 7 -90.3987 8 -90.1788 9 -90.2354 10 -90.2210
11 -89.9156 12 -90.4330 13 -90.1998 14 -90.3417 15 -90.4511
16 -90.2742 17 -91.2029 18 -89.9589 19 -90.3910 20 -90.1844
21 -90.4880 22 -90.2391 23 -90.1669 24 -90.7355 25 -89.9369
26 -90.5778 27 -90.1781 28 -91.2241 29 -90.8212 30 -90.6831
31 -90.7076 32 -75.4302 33 -76.3031 34 -76.1435 35 -75.9957
36 -76.4448 37 -76.1130 38 -76.1362 39 -75.8989 40 -76.0521
41 -76.2225 42 -76.0607 43 -75.6973 44 -76.1877 45 -76.3192
46 -76.1886 47 -76.7801 48 -75.4593 49 -75.9703 50 -76.0956
51 -76.1629 52 -76.4101 53 -76.2137 54 -76.1516 55 -76.2049
56 -76.0394 57 -76.3296 58 -76.0399 59 -76.3512 60 -76.1146
61 -76.0679 62 -76.5823 63 -75.4602 64 -76.5059 65 -76.1260
66 -76.9530 67 -76.4983 68 -76.4277 69 -76.1104 70 -76.6248
71 -76.0629 72 -76.3762 73 -76.0477 74 -76.5643 75 -76.2678
76 -76.7774 77 -76.2834 78 -76.3711 79 -75.4861 80 -76.1086
81 -76.0816 82 -76.5544 83 -76.4791 84 -76.2427 85 -76.1529
86 -76.9624 87 -76.0382 88 -76.5468 89 -76.0295 90 -76.5067
91 -76.1754 92 -76.4174 93 -76.1841 94 -76.1951 95 -76.6376
96 -76.5510 97 -76.3572 98 -76.3901 99 -76.0397 100 -76.6665
101 -74.7550 102 -38.9179 103 -40.6539 104 -38.9533 105 -40.6038
106 -38.9331 107 -40.7036 108 -38.9613 109 -40.6809 110 -40.4768
111 -40.3373 112 -40.5845 113 -40.2728 114 -40.1618 115 -40.9427
116 -38.6877 117 -38.4278
E-fermi : -1.2399 XC(G=0): -6.1494 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4527 2.00000
2 -21.8720 2.00000
3 -21.8654 2.00000
4 -21.7819 2.00000
5 -21.6560 2.00000
6 -21.6133 2.00000
7 -21.5641 2.00000
8 -21.4804 2.00000
9 -21.4738 2.00000
10 -21.4046 2.00000
11 -21.3811 2.00000
12 -21.3575 2.00000
13 -21.2972 2.00000
14 -21.2438 2.00000
15 -21.1226 2.00000
16 -21.1143 2.00000
17 -21.0963 2.00000
18 -21.0829 2.00000
19 -21.0575 2.00000
20 -21.0145 2.00000
21 -20.9518 2.00000
22 -20.8909 2.00000
23 -20.8706 2.00000
24 -20.7873 2.00000
25 -20.7730 2.00000
26 -20.7422 2.00000
27 -20.6476 2.00000
28 -20.5818 2.00000
29 -20.5597 2.00000
30 -20.5214 2.00000
31 -20.5041 2.00000
32 -20.4192 2.00000
33 -20.4125 2.00000
34 -20.3925 2.00000
35 -20.3419 2.00000
36 -20.3237 2.00000
37 -20.3065 2.00000
38 -20.2650 2.00000
39 -20.1819 2.00000
40 -20.1627 2.00000
41 -20.1431 2.00000
42 -20.1285 2.00000
43 -20.1165 2.00000
44 -20.0662 2.00000
45 -20.0499 2.00000
46 -20.0075 2.00000
47 -19.9937 2.00000
48 -19.9682 2.00000
49 -19.9561 2.00000
50 -19.9393 2.00000
51 -19.9017 2.00000
52 -19.8840 2.00000
53 -19.8785 2.00000
54 -19.8490 2.00000
55 -19.8308 2.00000
56 -19.8070 2.00000
57 -19.8005 2.00000
58 -19.7739 2.00000
59 -19.7600 2.00000
60 -19.7320 2.00000
61 -19.7254 2.00000
62 -19.6870 2.00000
63 -19.6735 2.00000
64 -19.6523 2.00000
65 -19.6509 2.00000
66 -19.6450 2.00000
67 -19.5678 2.00000
68 -19.5379 2.00000
69 -19.4904 2.00000
70 -19.3408 2.00000
71 -11.7163 2.00000
72 -11.3064 2.00000
73 -11.1840 2.00000
74 -11.0271 2.00000
75 -10.9367 2.00000
76 -10.9141 2.00000
77 -10.8907 2.00000
78 -10.7731 2.00000
79 -10.7640 2.00000
80 -10.7323 2.00000
81 -10.5038 2.00000
82 -10.1229 2.00000
83 -9.9994 2.00000
84 -9.9876 2.00000
85 -9.9648 2.00000
86 -9.9571 2.00000
87 -9.9321 2.00000
88 -9.8685 2.00000
89 -9.8574 2.00000
90 -9.7403 2.00000
91 -9.6482 2.00000
92 -9.5748 2.00000
93 -9.1755 2.00000
94 -9.0836 2.00000
95 -8.9712 2.00000
96 -8.9310 2.00000
97 -8.8610 2.00000
98 -8.8422 2.00000
99 -8.8108 2.00000
100 -8.7537 2.00000
101 -8.7263 2.00000
102 -8.6823 2.00000
103 -8.5908 2.00000
104 -8.5234 2.00000
105 -8.4817 2.00000
106 -8.3904 2.00000
107 -8.3268 2.00000
108 -8.2465 2.00000
109 -8.1999 2.00000
110 -8.1248 2.00000
111 -8.1125 2.00000
112 -8.0368 2.00000
113 -8.0185 2.00000
114 -7.9912 2.00000
115 -7.9877 2.00000
116 -7.9579 2.00000
117 -7.9428 2.00000
118 -7.9202 2.00000
119 -7.8889 2.00000
120 -7.8804 2.00000
121 -7.8660 2.00000
122 -7.8337 2.00000
123 -7.8095 2.00000
124 -7.7802 2.00000
125 -7.7279 2.00000
126 -7.6888 2.00000
127 -7.6746 2.00000
128 -7.6284 2.00000
129 -7.5965 2.00000
130 -7.5423 2.00000
131 -7.5207 2.00000
132 -7.4753 2.00000
133 -7.4675 2.00000
134 -7.4354 2.00000
135 -7.4160 2.00000
136 -7.3593 2.00000
137 -7.2709 2.00000
138 -7.2282 2.00000
139 -7.1408 2.00000
140 -6.9632 2.00000
141 -6.8246 2.00000
142 -6.6441 2.00000
143 -6.2726 2.00000
144 -6.0545 2.00000
145 -5.9708 2.00000
146 -5.8202 2.00000
147 -5.7440 2.00000
148 -5.7401 2.00000
149 -5.6872 2.00000
150 -5.6613 2.00000
151 -5.6185 2.00000
152 -5.6103 2.00000
153 -5.5573 2.00000
154 -5.5279 2.00000
155 -5.4971 2.00000
156 -5.4676 2.00000
157 -5.4549 2.00000
158 -5.4376 2.00000
159 -5.4080 2.00000
160 -5.3851 2.00000
161 -5.3780 2.00000
162 -5.3518 2.00000
163 -5.3481 2.00000
164 -5.3117 2.00000
165 -5.2367 2.00000
166 -5.2346 2.00000
167 -5.2055 2.00000
168 -5.1719 2.00000
169 -5.0995 2.00000
170 -5.0643 2.00000
171 -5.0521 2.00000
172 -5.0326 2.00000
173 -5.0137 2.00000
174 -4.9945 2.00000
175 -4.9798 2.00000
176 -4.9398 2.00000
177 -4.9133 2.00000
178 -4.9012 2.00000
179 -4.8675 2.00000
180 -4.8529 2.00000
181 -4.8322 2.00000
182 -4.8232 2.00000
183 -4.8069 2.00000
184 -4.7937 2.00000
185 -4.7400 2.00000
186 -4.7261 2.00000
187 -4.7059 2.00000
188 -4.6956 2.00000
189 -4.6875 2.00000
190 -4.6777 2.00000
191 -4.6456 2.00000
192 -4.6165 2.00000
193 -4.5869 2.00000
194 -4.5788 2.00000
195 -4.5422 2.00000
196 -4.5050 2.00000
197 -4.5006 2.00000
198 -4.4620 2.00000
199 -4.4458 2.00000
200 -4.4326 2.00000
201 -4.3958 2.00000
202 -4.3734 2.00000
203 -4.3494 2.00000
204 -4.3239 2.00000
205 -4.3144 2.00000
206 -4.2904 2.00000
207 -4.2772 2.00000
208 -4.2379 2.00000
209 -4.2356 2.00000
210 -4.2194 2.00000
211 -4.1886 2.00000
212 -4.1378 2.00000
213 -4.1232 2.00000
214 -4.1066 2.00000
215 -4.0760 2.00000
216 -4.0487 2.00000
217 -4.0198 2.00000
218 -3.9753 2.00000
219 -3.9668 2.00000
220 -3.9338 2.00000
221 -3.9056 2.00000
222 -3.9023 2.00000
223 -3.8632 2.00000
224 -3.8541 2.00000
225 -3.8331 2.00000
226 -3.8236 2.00000
227 -3.8069 2.00000
228 -3.7771 2.00000
229 -3.7418 2.00000
230 -3.7286 2.00000
231 -3.7041 2.00000
232 -3.6949 2.00000
233 -3.6683 2.00000
234 -3.6409 2.00000
235 -3.6076 2.00000
236 -3.6035 2.00000
237 -3.5760 2.00000
238 -3.5562 2.00000
239 -3.5490 2.00000
240 -3.5069 2.00000
241 -3.4904 2.00000
242 -3.4811 2.00000
243 -3.4675 2.00000
244 -3.4263 2.00000
245 -3.4134 2.00000
246 -3.3957 2.00000
247 -3.3703 2.00000
248 -3.3331 2.00000
249 -3.3159 2.00000
250 -3.3052 2.00000
251 -3.2932 2.00000
252 -3.2498 2.00000
253 -3.2367 2.00000
254 -3.2261 2.00000
255 -3.1948 2.00000
256 -3.1811 2.00000
257 -3.1671 2.00000
258 -3.1291 2.00000
259 -3.0998 2.00000
260 -3.0843 2.00000
261 -3.0725 2.00000
262 -3.0500 2.00000
263 -3.0250 2.00000
264 -2.9986 2.00000
265 -2.9791 2.00000
266 -2.9705 2.00000
267 -2.9577 2.00000
268 -2.9294 2.00000
269 -2.8610 2.00000
270 -2.8359 2.00000
271 -2.7989 2.00000
272 -2.7339 2.00000
273 -2.6945 2.00000
274 -2.6779 2.00000
275 -2.6488 2.00000
276 -2.5520 2.00000
277 -2.4935 2.00000
278 -2.4553 2.00000
279 -2.4162 2.00000
280 -1.4083 2.00004
281 2.5063 -0.00000
282 3.1397 -0.00000
283 3.6041 -0.00000
284 3.9315 -0.00000
285 4.3378 0.00000
286 4.4719 0.00000
287 4.5025 0.00000
288 4.5427 0.00000
289 4.5875 0.00000
290 4.8057 0.00000
291 4.8360 0.00000
292 4.9958 0.00000
293 5.1638 0.00000
294 5.1963 0.00000
295 5.2418 0.00000
296 5.2970 0.00000
297 5.3498 0.00000
298 5.3769 0.00000
299 5.4357 0.00000
300 5.4680 0.00000
301 5.5924 0.00000
302 5.6266 0.00000
303 5.6974 0.00000
304 5.7127 0.00000
305 5.8523 0.00000
306 5.8929 0.00000
307 5.9220 0.00000
308 6.0022 0.00000
309 6.0631 0.00000
310 6.0982 0.00000
311 6.1970 0.00000
312 6.2256 0.00000
313 6.2332 0.00000
314 6.2491 0.00000
315 6.3326 0.00000
316 6.3578 0.00000
317 6.3653 0.00000
318 6.4231 0.00000
319 6.4325 0.00000
320 6.4952 0.00000
321 6.5266 0.00000
322 6.5543 0.00000
323 6.5809 0.00000
324 6.5964 0.00000
325 6.6400 0.00000
326 6.6465 0.00000
327 6.6615 0.00000
328 6.7652 0.00000
329 6.7669 0.00000
330 6.8061 0.00000
331 6.8218 0.00000
332 6.8301 0.00000
333 6.8716 0.00000
334 6.8854 0.00000
335 6.8941 0.00000
336 6.9234 0.00000
337 6.9771 0.00000
338 7.0055 0.00000
339 7.0488 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4366 2.00000
2 -21.9416 2.00000
3 -21.8041 2.00000
4 -21.7605 2.00000
5 -21.6928 2.00000
6 -21.6003 2.00000
7 -21.5479 2.00000
8 -21.5167 2.00000
9 -21.4253 2.00000
10 -21.3766 2.00000
11 -21.3509 2.00000
12 -21.3189 2.00000
13 -21.2970 2.00000
14 -21.2827 2.00000
15 -21.2539 2.00000
16 -21.2256 2.00000
17 -21.2076 2.00000
18 -21.1565 2.00000
19 -21.0280 2.00000
20 -20.9585 2.00000
21 -20.8607 2.00000
22 -20.8322 2.00000
23 -20.8196 2.00000
24 -20.7766 2.00000
25 -20.7001 2.00000
26 -20.6724 2.00000
27 -20.6452 2.00000
28 -20.5986 2.00000
29 -20.5908 2.00000
30 -20.5790 2.00000
31 -20.4743 2.00000
32 -20.4651 2.00000
33 -20.4075 2.00000
34 -20.3692 2.00000
35 -20.3261 2.00000
36 -20.3156 2.00000
37 -20.2423 2.00000
38 -20.2307 2.00000
39 -20.2070 2.00000
40 -20.1946 2.00000
41 -20.1448 2.00000
42 -20.1255 2.00000
43 -20.0759 2.00000
44 -20.0474 2.00000
45 -20.0271 2.00000
46 -20.0068 2.00000
47 -20.0024 2.00000
48 -19.9821 2.00000
49 -19.9657 2.00000
50 -19.9511 2.00000
51 -19.9116 2.00000
52 -19.8954 2.00000
53 -19.8756 2.00000
54 -19.8642 2.00000
55 -19.8378 2.00000
56 -19.8132 2.00000
57 -19.8075 2.00000
58 -19.7667 2.00000
59 -19.7530 2.00000
60 -19.7424 2.00000
61 -19.7297 2.00000
62 -19.7236 2.00000
63 -19.7180 2.00000
64 -19.6604 2.00000
65 -19.6533 2.00000
66 -19.6406 2.00000
67 -19.5586 2.00000
68 -19.5368 2.00000
69 -19.4900 2.00000
70 -19.3411 2.00000
71 -11.5077 2.00000
72 -11.3775 2.00000
73 -11.2344 2.00000
74 -11.1096 2.00000
75 -10.9811 2.00000
76 -10.9485 2.00000
77 -10.6982 2.00000
78 -10.6601 2.00000
79 -10.5898 2.00000
80 -10.5720 2.00000
81 -10.5592 2.00000
82 -10.5088 2.00000
83 -10.4223 2.00000
84 -10.3600 2.00000
85 -10.0499 2.00000
86 -9.9542 2.00000
87 -9.8722 2.00000
88 -9.7870 2.00000
89 -9.6783 2.00000
90 -9.3257 2.00000
91 -9.2676 2.00000
92 -9.2156 2.00000
93 -9.1912 2.00000
94 -9.1802 2.00000
95 -9.1590 2.00000
96 -9.1113 2.00000
97 -9.0792 2.00000
98 -8.9413 2.00000
99 -8.8268 2.00000
100 -8.7770 2.00000
101 -8.7351 2.00000
102 -8.6731 2.00000
103 -8.6532 2.00000
104 -8.5459 2.00000
105 -8.4764 2.00000
106 -8.3645 2.00000
107 -8.2576 2.00000
108 -8.2420 2.00000
109 -8.1579 2.00000
110 -8.1461 2.00000
111 -8.0843 2.00000
112 -8.0275 2.00000
113 -8.0216 2.00000
114 -8.0169 2.00000
115 -7.9942 2.00000
116 -7.9537 2.00000
117 -7.9167 2.00000
118 -7.9116 2.00000
119 -7.8733 2.00000
120 -7.8564 2.00000
121 -7.8257 2.00000
122 -7.8043 2.00000
123 -7.7730 2.00000
124 -7.7388 2.00000
125 -7.7317 2.00000
126 -7.7063 2.00000
127 -7.6944 2.00000
128 -7.6562 2.00000
129 -7.6264 2.00000
130 -7.5602 2.00000
131 -7.5566 2.00000
132 -7.5000 2.00000
133 -7.4524 2.00000
134 -7.4355 2.00000
135 -7.4246 2.00000
136 -7.4071 2.00000
137 -7.3263 2.00000
138 -7.2064 2.00000
139 -7.1046 2.00000
140 -6.9447 2.00000
141 -6.8298 2.00000
142 -6.6829 2.00000
143 -6.2040 2.00000
144 -6.0761 2.00000
145 -5.9586 2.00000
146 -5.8285 2.00000
147 -5.7718 2.00000
148 -5.7183 2.00000
149 -5.6954 2.00000
150 -5.6686 2.00000
151 -5.6519 2.00000
152 -5.6076 2.00000
153 -5.5645 2.00000
154 -5.5321 2.00000
155 -5.5078 2.00000
156 -5.4620 2.00000
157 -5.4269 2.00000
158 -5.3796 2.00000
159 -5.3513 2.00000
160 -5.3472 2.00000
161 -5.3316 2.00000
162 -5.3146 2.00000
163 -5.2854 2.00000
164 -5.2448 2.00000
165 -5.2422 2.00000
166 -5.2164 2.00000
167 -5.1867 2.00000
168 -5.1691 2.00000
169 -5.1341 2.00000
170 -5.1176 2.00000
171 -5.1072 2.00000
172 -5.0659 2.00000
173 -5.0488 2.00000
174 -5.0348 2.00000
175 -5.0053 2.00000
176 -5.0019 2.00000
177 -4.9772 2.00000
178 -4.9528 2.00000
179 -4.9238 2.00000
180 -4.8754 2.00000
181 -4.8588 2.00000
182 -4.8335 2.00000
183 -4.8141 2.00000
184 -4.7616 2.00000
185 -4.7543 2.00000
186 -4.7335 2.00000
187 -4.6828 2.00000
188 -4.6761 2.00000
189 -4.6597 2.00000
190 -4.6325 2.00000
191 -4.6187 2.00000
192 -4.5769 2.00000
193 -4.5351 2.00000
194 -4.5153 2.00000
195 -4.5126 2.00000
196 -4.4978 2.00000
197 -4.4786 2.00000
198 -4.4611 2.00000
199 -4.4453 2.00000
200 -4.4228 2.00000
201 -4.3914 2.00000
202 -4.3605 2.00000
203 -4.3423 2.00000
204 -4.3306 2.00000
205 -4.2888 2.00000
206 -4.2774 2.00000
207 -4.2606 2.00000
208 -4.2292 2.00000
209 -4.2258 2.00000
210 -4.1982 2.00000
211 -4.1695 2.00000
212 -4.1393 2.00000
213 -4.1275 2.00000
214 -4.1039 2.00000
215 -4.0804 2.00000
216 -4.0702 2.00000
217 -4.0549 2.00000
218 -4.0498 2.00000
219 -3.9693 2.00000
220 -3.9512 2.00000
221 -3.9073 2.00000
222 -3.8698 2.00000
223 -3.8606 2.00000
224 -3.8553 2.00000
225 -3.8300 2.00000
226 -3.8219 2.00000
227 -3.8145 2.00000
228 -3.8090 2.00000
229 -3.7783 2.00000
230 -3.7437 2.00000
231 -3.7316 2.00000
232 -3.7145 2.00000
233 -3.6869 2.00000
234 -3.6680 2.00000
235 -3.6530 2.00000
236 -3.6135 2.00000
237 -3.5987 2.00000
238 -3.5712 2.00000
239 -3.5459 2.00000
240 -3.5365 2.00000
241 -3.4952 2.00000
242 -3.4925 2.00000
243 -3.4687 2.00000
244 -3.4114 2.00000
245 -3.3762 2.00000
246 -3.3687 2.00000
247 -3.3341 2.00000
248 -3.3234 2.00000
249 -3.3043 2.00000
250 -3.2912 2.00000
251 -3.2819 2.00000
252 -3.2671 2.00000
253 -3.2417 2.00000
254 -3.2210 2.00000
255 -3.1945 2.00000
256 -3.1669 2.00000
257 -3.1313 2.00000
258 -3.1062 2.00000
259 -3.0818 2.00000
260 -3.0752 2.00000
261 -3.0669 2.00000
262 -3.0524 2.00000
263 -3.0296 2.00000
264 -3.0014 2.00000
265 -2.9854 2.00000
266 -2.9755 2.00000
267 -2.9340 2.00000
268 -2.9183 2.00000
269 -2.8740 2.00000
270 -2.8684 2.00000
271 -2.7965 2.00000
272 -2.7636 2.00000
273 -2.7079 2.00000
274 -2.6459 2.00000
275 -2.6235 2.00000
276 -2.5757 2.00000
277 -2.5056 2.00000
278 -2.4606 2.00000
279 -2.4567 2.00000
280 -1.4080 1.99949
281 2.7886 -0.00000
282 3.5413 -0.00000
283 3.6606 -0.00000
284 3.7034 -0.00000
285 3.9435 -0.00000
286 4.1741 0.00000
287 4.2994 0.00000
288 4.7134 0.00000
289 4.7574 0.00000
290 4.7670 0.00000
291 4.7959 0.00000
292 4.8375 0.00000
293 4.8998 0.00000
294 5.0899 0.00000
295 5.1262 0.00000
296 5.2605 0.00000
297 5.3645 0.00000
298 5.4494 0.00000
299 5.5540 0.00000
300 5.6271 0.00000
301 5.6722 0.00000
302 5.7172 0.00000
303 5.7688 0.00000
304 5.7848 0.00000
305 5.8192 0.00000
306 5.9006 0.00000
307 5.9804 0.00000
308 6.0169 0.00000
309 6.0627 0.00000
310 6.1148 0.00000
311 6.1474 0.00000
312 6.1766 0.00000
313 6.2435 0.00000
314 6.2901 0.00000
315 6.3151 0.00000
316 6.3555 0.00000
317 6.4089 0.00000
318 6.4417 0.00000
319 6.5149 0.00000
320 6.5341 0.00000
321 6.5498 0.00000
322 6.5919 0.00000
323 6.6187 0.00000
324 6.6403 0.00000
325 6.6691 0.00000
326 6.6956 0.00000
327 6.7391 0.00000
328 6.7619 0.00000
329 6.7914 0.00000
330 6.8018 0.00000
331 6.8231 0.00000
332 6.8476 0.00000
333 6.8741 0.00000
334 6.8968 0.00000
335 6.9117 0.00000
336 6.9426 0.00000
337 6.9616 0.00000
338 6.9693 0.00000
339 7.0010 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.4401 2.00000
2 -21.8891 2.00000
3 -21.8520 2.00000
4 -21.7573 2.00000
5 -21.7256 2.00000
6 -21.5666 2.00000
7 -21.5420 2.00000
8 -21.4948 2.00000
9 -21.4527 2.00000
10 -21.3645 2.00000
11 -21.3606 2.00000
12 -21.3427 2.00000
13 -21.2904 2.00000
14 -21.2812 2.00000
15 -21.2507 2.00000
16 -21.2221 2.00000
17 -21.1977 2.00000
18 -21.1455 2.00000
19 -21.0350 2.00000
20 -20.9588 2.00000
21 -20.8821 2.00000
22 -20.8555 2.00000
23 -20.7944 2.00000
24 -20.7667 2.00000
25 -20.7286 2.00000
26 -20.6873 2.00000
27 -20.6444 2.00000
28 -20.6004 2.00000
29 -20.5658 2.00000
30 -20.5353 2.00000
31 -20.5316 2.00000
32 -20.4747 2.00000
33 -20.4166 2.00000
34 -20.3750 2.00000
35 -20.3314 2.00000
36 -20.2729 2.00000
37 -20.2387 2.00000
38 -20.2275 2.00000
39 -20.2120 2.00000
40 -20.2043 2.00000
41 -20.1588 2.00000
42 -20.1241 2.00000
43 -20.0787 2.00000
44 -20.0376 2.00000
45 -20.0255 2.00000
46 -20.0064 2.00000
47 -19.9868 2.00000
48 -19.9648 2.00000
49 -19.9425 2.00000
50 -19.9057 2.00000
51 -19.8966 2.00000
52 -19.8914 2.00000
53 -19.8797 2.00000
54 -19.8615 2.00000
55 -19.8412 2.00000
56 -19.8323 2.00000
57 -19.8198 2.00000
58 -19.7825 2.00000
59 -19.7693 2.00000
60 -19.7649 2.00000
61 -19.7451 2.00000
62 -19.6986 2.00000
63 -19.6796 2.00000
64 -19.6566 2.00000
65 -19.6413 2.00000
66 -19.6194 2.00000
67 -19.6106 2.00000
68 -19.5821 2.00000
69 -19.4795 2.00000
70 -19.3409 2.00000
71 -11.5443 2.00000
72 -11.4344 2.00000
73 -11.2358 2.00000
74 -11.0506 2.00000
75 -10.9239 2.00000
76 -10.8946 2.00000
77 -10.7528 2.00000
78 -10.6579 2.00000
79 -10.5944 2.00000
80 -10.5171 2.00000
81 -10.5124 2.00000
82 -10.5024 2.00000
83 -10.4667 2.00000
84 -10.4516 2.00000
85 -9.9991 2.00000
86 -9.9385 2.00000
87 -9.9095 2.00000
88 -9.8900 2.00000
89 -9.4164 2.00000
90 -9.3931 2.00000
91 -9.3318 2.00000
92 -9.2597 2.00000
93 -9.2116 2.00000
94 -9.1868 2.00000
95 -9.1214 2.00000
96 -9.1113 2.00000
97 -9.0938 2.00000
98 -8.9056 2.00000
99 -8.8690 2.00000
100 -8.7755 2.00000
101 -8.6193 2.00000
102 -8.5566 2.00000
103 -8.4887 2.00000
104 -8.4667 2.00000
105 -8.4200 2.00000
106 -8.3909 2.00000
107 -8.3743 2.00000
108 -8.3526 2.00000
109 -8.3062 2.00000
110 -8.2423 2.00000
111 -8.1822 2.00000
112 -8.1423 2.00000
113 -8.0742 2.00000
114 -8.0175 2.00000
115 -7.9797 2.00000
116 -7.9590 2.00000
117 -7.9241 2.00000
118 -7.8656 2.00000
119 -7.8472 2.00000
120 -7.8374 2.00000
121 -7.8239 2.00000
122 -7.7904 2.00000
123 -7.7633 2.00000
124 -7.7425 2.00000
125 -7.7251 2.00000
126 -7.7122 2.00000
127 -7.6752 2.00000
128 -7.6386 2.00000
129 -7.6027 2.00000
130 -7.5951 2.00000
131 -7.5711 2.00000
132 -7.5111 2.00000
133 -7.4905 2.00000
134 -7.4253 2.00000
135 -7.3774 2.00000
136 -7.3570 2.00000
137 -7.3457 2.00000
138 -7.2138 2.00000
139 -7.1619 2.00000
140 -6.9711 2.00000
141 -6.8238 2.00000
142 -6.6372 2.00000
143 -6.2282 2.00000
144 -6.0390 2.00000
145 -6.0057 2.00000
146 -5.8777 2.00000
147 -5.7517 2.00000
148 -5.6689 2.00000
149 -5.6403 2.00000
150 -5.5981 2.00000
151 -5.5934 2.00000
152 -5.5691 2.00000
153 -5.5454 2.00000
154 -5.5324 2.00000
155 -5.5123 2.00000
156 -5.4776 2.00000
157 -5.4498 2.00000
158 -5.4102 2.00000
159 -5.3962 2.00000
160 -5.3834 2.00000
161 -5.3523 2.00000
162 -5.3231 2.00000
163 -5.2980 2.00000
164 -5.2429 2.00000
165 -5.2076 2.00000
166 -5.1839 2.00000
167 -5.1673 2.00000
168 -5.1481 2.00000
169 -5.1319 2.00000
170 -5.1083 2.00000
171 -5.0758 2.00000
172 -5.0628 2.00000
173 -5.0339 2.00000
174 -5.0130 2.00000
175 -4.9914 2.00000
176 -4.9602 2.00000
177 -4.9302 2.00000
178 -4.9251 2.00000
179 -4.8974 2.00000
180 -4.8502 2.00000
181 -4.8321 2.00000
182 -4.8041 2.00000
183 -4.7984 2.00000
184 -4.7775 2.00000
185 -4.7606 2.00000
186 -4.7449 2.00000
187 -4.7265 2.00000
188 -4.7166 2.00000
189 -4.6820 2.00000
190 -4.6730 2.00000
191 -4.6395 2.00000
192 -4.6322 2.00000
193 -4.5920 2.00000
194 -4.5666 2.00000
195 -4.5553 2.00000
196 -4.5280 2.00000
197 -4.5063 2.00000
198 -4.4739 2.00000
199 -4.4434 2.00000
200 -4.4086 2.00000
201 -4.3817 2.00000
202 -4.3529 2.00000
203 -4.3357 2.00000
204 -4.3095 2.00000
205 -4.2783 2.00000
206 -4.2639 2.00000
207 -4.2322 2.00000
208 -4.2051 2.00000
209 -4.1985 2.00000
210 -4.1512 2.00000
211 -4.1346 2.00000
212 -4.1263 2.00000
213 -4.1170 2.00000
214 -4.0990 2.00000
215 -4.0684 2.00000
216 -4.0621 2.00000
217 -4.0258 2.00000
218 -4.0134 2.00000
219 -3.9948 2.00000
220 -3.9829 2.00000
221 -3.9734 2.00000
222 -3.9349 2.00000
223 -3.9234 2.00000
224 -3.9154 2.00000
225 -3.8892 2.00000
226 -3.8488 2.00000
227 -3.8264 2.00000
228 -3.7905 2.00000
229 -3.7342 2.00000
230 -3.7216 2.00000
231 -3.6912 2.00000
232 -3.6849 2.00000
233 -3.6811 2.00000
234 -3.6557 2.00000
235 -3.6134 2.00000
236 -3.5970 2.00000
237 -3.5891 2.00000
238 -3.5699 2.00000
239 -3.5277 2.00000
240 -3.5054 2.00000
241 -3.4822 2.00000
242 -3.4407 2.00000
243 -3.4321 2.00000
244 -3.4097 2.00000
245 -3.4072 2.00000
246 -3.4005 2.00000
247 -3.3510 2.00000
248 -3.3282 2.00000
249 -3.3102 2.00000
250 -3.3021 2.00000
251 -3.2682 2.00000
252 -3.2566 2.00000
253 -3.2374 2.00000
254 -3.2194 2.00000
255 -3.2057 2.00000
256 -3.1789 2.00000
257 -3.1659 2.00000
258 -3.1393 2.00000
259 -3.1260 2.00000
260 -3.0975 2.00000
261 -3.0919 2.00000
262 -3.0651 2.00000
263 -3.0322 2.00000
264 -2.9855 2.00000
265 -2.9621 2.00000
266 -2.9432 2.00000
267 -2.9354 2.00000
268 -2.9101 2.00000
269 -2.8864 2.00000
270 -2.8701 2.00000
271 -2.8565 2.00000
272 -2.7465 2.00000
273 -2.6803 2.00000
274 -2.6704 2.00000
275 -2.6145 2.00000
276 -2.6039 2.00000
277 -2.4873 2.00000
278 -2.4716 2.00000
279 -2.4378 2.00000
280 -1.4085 2.00058
281 2.9969 -0.00000
282 3.2067 -0.00000
283 3.6304 -0.00000
284 3.6767 -0.00000
285 4.0691 -0.00000
286 4.0993 0.00000
287 4.3069 0.00000
288 4.5993 0.00000
289 4.7563 0.00000
290 4.7800 0.00000
291 4.8104 0.00000
292 4.8344 0.00000
293 5.0611 0.00000
294 5.1519 0.00000
295 5.2756 0.00000
296 5.3136 0.00000
297 5.3752 0.00000
298 5.4740 0.00000
299 5.5106 0.00000
300 5.5899 0.00000
301 5.6468 0.00000
302 5.6598 0.00000
303 5.6886 0.00000
304 5.7521 0.00000
305 5.8851 0.00000
306 5.9058 0.00000
307 5.9268 0.00000
308 5.9714 0.00000
309 6.0310 0.00000
310 6.0769 0.00000
311 6.1374 0.00000
312 6.2205 0.00000
313 6.2612 0.00000
314 6.2969 0.00000
315 6.3684 0.00000
316 6.3941 0.00000
317 6.4071 0.00000
318 6.4645 0.00000
319 6.4769 0.00000
320 6.4881 0.00000
321 6.5318 0.00000
322 6.5367 0.00000
323 6.6089 0.00000
324 6.6338 0.00000
325 6.6520 0.00000
326 6.6661 0.00000
327 6.7215 0.00000
328 6.7443 0.00000
329 6.7687 0.00000
330 6.8031 0.00000
331 6.8055 0.00000
332 6.8426 0.00000
333 6.8672 0.00000
334 6.9208 0.00000
335 6.9395 0.00000
336 6.9767 0.00000
337 6.9865 0.00000
338 7.0465 0.00000
339 7.0960 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.4249 2.00000
2 -21.9161 2.00000
3 -21.8432 2.00000
4 -21.7185 2.00000
5 -21.6627 2.00000
6 -21.6527 2.00000
7 -21.5512 2.00000
8 -21.4965 2.00000
9 -21.4708 2.00000
10 -21.4411 2.00000
11 -21.3905 2.00000
12 -21.3601 2.00000
13 -21.3068 2.00000
14 -21.2812 2.00000
15 -21.2161 2.00000
16 -21.1696 2.00000
17 -21.1290 2.00000
18 -21.1043 2.00000
19 -21.0706 2.00000
20 -20.9902 2.00000
21 -20.9368 2.00000
22 -20.8947 2.00000
23 -20.8164 2.00000
24 -20.7777 2.00000
25 -20.7170 2.00000
26 -20.6681 2.00000
27 -20.6353 2.00000
28 -20.5894 2.00000
29 -20.5295 2.00000
30 -20.4824 2.00000
31 -20.4684 2.00000
32 -20.4330 2.00000
33 -20.4086 2.00000
34 -20.3743 2.00000
35 -20.3585 2.00000
36 -20.3128 2.00000
37 -20.2433 2.00000
38 -20.2092 2.00000
39 -20.1700 2.00000
40 -20.1154 2.00000
41 -20.1056 2.00000
42 -20.0888 2.00000
43 -20.0774 2.00000
44 -20.0667 2.00000
45 -20.0517 2.00000
46 -20.0296 2.00000
47 -20.0188 2.00000
48 -19.9864 2.00000
49 -19.9660 2.00000
50 -19.9354 2.00000
51 -19.9136 2.00000
52 -19.8920 2.00000
53 -19.8869 2.00000
54 -19.8674 2.00000
55 -19.8438 2.00000
56 -19.8317 2.00000
57 -19.8185 2.00000
58 -19.7905 2.00000
59 -19.7672 2.00000
60 -19.7490 2.00000
61 -19.7372 2.00000
62 -19.7325 2.00000
63 -19.7157 2.00000
64 -19.6985 2.00000
65 -19.6281 2.00000
66 -19.6108 2.00000
67 -19.6039 2.00000
68 -19.5801 2.00000
69 -19.4785 2.00000
70 -19.3410 2.00000
71 -11.4117 2.00000
72 -11.2162 2.00000
73 -11.1479 2.00000
74 -11.1108 2.00000
75 -11.0656 2.00000
76 -10.9050 2.00000
77 -10.8669 2.00000
78 -10.8263 2.00000
79 -10.7472 2.00000
80 -10.7153 2.00000
81 -10.5056 2.00000
82 -10.4149 2.00000
83 -10.3266 2.00000
84 -10.2990 2.00000
85 -10.0202 2.00000
86 -9.9818 2.00000
87 -9.8566 2.00000
88 -9.7255 2.00000
89 -9.5578 2.00000
90 -9.4603 2.00000
91 -9.4240 2.00000
92 -9.2951 2.00000
93 -9.2579 2.00000
94 -9.1255 2.00000
95 -9.0806 2.00000
96 -8.9676 2.00000
97 -8.9424 2.00000
98 -8.8565 2.00000
99 -8.7875 2.00000
100 -8.7576 2.00000
101 -8.7182 2.00000
102 -8.7038 2.00000
103 -8.6427 2.00000
104 -8.4942 2.00000
105 -8.4403 2.00000
106 -8.4177 2.00000
107 -8.3461 2.00000
108 -8.3199 2.00000
109 -8.3119 2.00000
110 -8.2160 2.00000
111 -8.1794 2.00000
112 -8.1067 2.00000
113 -7.9831 2.00000
114 -7.9796 2.00000
115 -7.9618 2.00000
116 -7.9394 2.00000
117 -7.9154 2.00000
118 -7.9060 2.00000
119 -7.8754 2.00000
120 -7.8432 2.00000
121 -7.8192 2.00000
122 -7.8029 2.00000
123 -7.7706 2.00000
124 -7.7654 2.00000
125 -7.7274 2.00000
126 -7.6864 2.00000
127 -7.6761 2.00000
128 -7.6426 2.00000
129 -7.6357 2.00000
130 -7.6034 2.00000
131 -7.5722 2.00000
132 -7.5033 2.00000
133 -7.4982 2.00000
134 -7.4428 2.00000
135 -7.3931 2.00000
136 -7.3852 2.00000
137 -7.3735 2.00000
138 -7.1797 2.00000
139 -7.1335 2.00000
140 -6.9624 2.00000
141 -6.8293 2.00000
142 -6.6811 2.00000
143 -6.1567 2.00000
144 -6.0661 2.00000
145 -5.9552 2.00000
146 -5.8494 2.00000
147 -5.7410 2.00000
148 -5.7351 2.00000
149 -5.6607 2.00000
150 -5.6138 2.00000
151 -5.5936 2.00000
152 -5.5602 2.00000
153 -5.5547 2.00000
154 -5.5151 2.00000
155 -5.4968 2.00000
156 -5.4838 2.00000
157 -5.4303 2.00000
158 -5.4028 2.00000
159 -5.3767 2.00000
160 -5.3323 2.00000
161 -5.3067 2.00000
162 -5.2983 2.00000
163 -5.2753 2.00000
164 -5.2524 2.00000
165 -5.2272 2.00000
166 -5.2177 2.00000
167 -5.2039 2.00000
168 -5.1795 2.00000
169 -5.1569 2.00000
170 -5.1284 2.00000
171 -5.1110 2.00000
172 -5.0861 2.00000
173 -5.0486 2.00000
174 -5.0104 2.00000
175 -4.9893 2.00000
176 -4.9305 2.00000
177 -4.9156 2.00000
178 -4.9056 2.00000
179 -4.8797 2.00000
180 -4.8498 2.00000
181 -4.8464 2.00000
182 -4.8246 2.00000
183 -4.8040 2.00000
184 -4.8013 2.00000
185 -4.7661 2.00000
186 -4.7525 2.00000
187 -4.7421 2.00000
188 -4.7204 2.00000
189 -4.6837 2.00000
190 -4.6574 2.00000
191 -4.6454 2.00000
192 -4.6192 2.00000
193 -4.5946 2.00000
194 -4.5611 2.00000
195 -4.5258 2.00000
196 -4.4633 2.00000
197 -4.4460 2.00000
198 -4.4360 2.00000
199 -4.4141 2.00000
200 -4.3975 2.00000
201 -4.3702 2.00000
202 -4.3430 2.00000
203 -4.3299 2.00000
204 -4.3011 2.00000
205 -4.2593 2.00000
206 -4.2565 2.00000
207 -4.2246 2.00000
208 -4.2102 2.00000
209 -4.1960 2.00000
210 -4.1872 2.00000
211 -4.1766 2.00000
212 -4.1434 2.00000
213 -4.1356 2.00000
214 -4.1318 2.00000
215 -4.1066 2.00000
216 -4.0561 2.00000
217 -4.0255 2.00000
218 -3.9995 2.00000
219 -3.9711 2.00000
220 -3.9547 2.00000
221 -3.9518 2.00000
222 -3.9203 2.00000
223 -3.8986 2.00000
224 -3.8833 2.00000
225 -3.8641 2.00000
226 -3.8566 2.00000
227 -3.8222 2.00000
228 -3.8077 2.00000
229 -3.7796 2.00000
230 -3.7671 2.00000
231 -3.7204 2.00000
232 -3.7190 2.00000
233 -3.7085 2.00000
234 -3.6832 2.00000
235 -3.6656 2.00000
236 -3.6262 2.00000
237 -3.6001 2.00000
238 -3.5574 2.00000
239 -3.5512 2.00000
240 -3.5229 2.00000
241 -3.5106 2.00000
242 -3.4976 2.00000
243 -3.4553 2.00000
244 -3.4239 2.00000
245 -3.3933 2.00000
246 -3.3766 2.00000
247 -3.3316 2.00000
248 -3.3215 2.00000
249 -3.2944 2.00000
250 -3.2867 2.00000
251 -3.2373 2.00000
252 -3.2243 2.00000
253 -3.2203 2.00000
254 -3.1997 2.00000
255 -3.1766 2.00000
256 -3.1632 2.00000
257 -3.1418 2.00000
258 -3.1309 2.00000
259 -3.1083 2.00000
260 -3.0948 2.00000
261 -3.0636 2.00000
262 -3.0530 2.00000
263 -3.0312 2.00000
264 -2.9867 2.00000
265 -2.9578 2.00000
266 -2.9486 2.00000
267 -2.9317 2.00000
268 -2.9189 2.00000
269 -2.8871 2.00000
270 -2.8751 2.00000
271 -2.8696 2.00000
272 -2.7777 2.00000
273 -2.7194 2.00000
274 -2.6897 2.00000
275 -2.5647 2.00000
276 -2.5481 2.00000
277 -2.5278 2.00000
278 -2.4947 2.00000
279 -2.4874 2.00000
280 -1.4082 1.99988
281 3.2103 -0.00000
282 3.4511 -0.00000
283 3.9321 -0.00000
284 4.0520 -0.00000
285 4.0849 0.00000
286 4.0950 0.00000
287 4.1168 0.00000
288 4.1926 0.00000
289 4.4208 0.00000
290 4.4765 0.00000
291 4.6444 0.00000
292 4.6950 0.00000
293 4.8116 0.00000
294 4.9839 0.00000
295 5.1017 0.00000
296 5.2257 0.00000
297 5.3199 0.00000
298 5.3828 0.00000
299 5.4628 0.00000
300 5.6216 0.00000
301 5.6346 0.00000
302 5.6473 0.00000
303 5.6827 0.00000
304 5.8310 0.00000
305 5.9701 0.00000
306 5.9851 0.00000
307 6.0764 0.00000
308 6.1130 0.00000
309 6.1607 0.00000
310 6.2177 0.00000
311 6.2624 0.00000
312 6.3009 0.00000
313 6.3432 0.00000
314 6.3734 0.00000
315 6.3975 0.00000
316 6.4545 0.00000
317 6.4817 0.00000
318 6.5143 0.00000
319 6.5388 0.00000
320 6.5615 0.00000
321 6.5952 0.00000
322 6.6026 0.00000
323 6.6746 0.00000
324 6.7175 0.00000
325 6.7249 0.00000
326 6.7554 0.00000
327 6.7708 0.00000
328 6.7899 0.00000
329 6.8187 0.00000
330 6.8546 0.00000
331 6.8823 0.00000
332 6.9003 0.00000
333 6.9142 0.00000
334 6.9237 0.00000
335 6.9552 0.00000
336 6.9623 0.00000
337 6.9865 0.00000
338 7.0054 0.00000
339 7.0399 0.00000
--------------------------------------------------------------------------------------------------------
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
19.209 26.805 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.805 37.410 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.988 -0.000 0.000
-0.000 -0.001 -0.000 4.283 -0.000 -0.000 7.988 -0.000
-0.001 -0.002 0.000 -0.000 4.283 0.000 -0.000 7.988
-0.004 -0.005 7.988 -0.000 0.000 14.907 -0.001 0.000
-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
13.356 -7.078 0.200 0.016 0.075 -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 5.978 0.058 -0.119 -1.968 -0.015 0.046
0.016 -0.010 0.058 6.440 0.022 -0.015 -2.147 -0.009
0.075 -0.042 -0.119 0.022 5.975 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.015 -2.147 -0.010 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -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 57442.31133 57416.12833-69036.65812 -69.94810 419.75589 -167.65892
Hartree 67394.41981 67115.63795-56762.14101 4.07489 451.11546 -107.36636
E(xc) -2610.65005 -2609.21747 -2610.77433 0.55887 -0.12041 -0.44040
Local ************************117896.13639 71.25288 -888.69773 241.10110
n-local -801.09737 -795.01945 -780.07760 -10.16085 -4.80016 0.96116
augment 335.35631 332.12780 329.53866 0.92810 1.62178 1.99923
Kinetic 10530.26327 10478.82924 10437.47570 12.55693 24.17592 28.59567
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.6240192 -24.2332035 -42.9031061 9.2627161 3.0507510 -2.8085214
in kB -14.1340357 -17.4537621 -30.9006034 6.6713938 2.1972779 -2.0228141
external PRESSURE = -20.8294671 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
-----------------------------------------------------------------------------------------------
0.473E+01 0.110E+02 0.733E+02 -.427E+01 -.102E+02 -.732E+02 -.441E+00 -.740E+00 -.493E-01 -.486E-04 -.116E-03 -.138E-03
0.231E+01 0.780E+01 0.231E+03 -.248E+01 -.759E+01 -.231E+03 0.843E-01 -.256E+00 -.309E+00 -.404E-05 -.437E-04 0.106E-03
0.440E+02 0.561E+02 -.457E+03 -.439E+02 -.572E+02 0.457E+03 -.234E-01 0.106E+01 0.218E+00 0.278E-04 -.210E-03 0.416E-03
0.244E+01 -.907E+01 0.508E+03 -.276E+01 0.118E+02 -.509E+03 0.324E+00 -.270E+01 0.146E+01 0.600E-04 -.701E-04 0.705E-04
0.181E+02 -.649E-01 -.770E+02 -.152E+02 0.141E+01 0.776E+02 -.294E+01 -.824E+00 -.122E+01 -.107E-03 -.712E-04 -.248E-03
0.815E+01 0.280E+00 0.375E+03 -.797E+01 -.101E+00 -.375E+03 -.184E+00 -.165E+00 0.290E+00 -.356E-04 -.481E-04 0.225E-03
-.749E+01 0.491E+01 -.214E+03 0.929E+00 -.209E+01 0.215E+03 0.654E+01 -.293E+01 -.129E+01 0.794E-04 -.123E-03 0.431E-04
-.394E+00 -.149E+00 0.739E+02 0.269E+00 -.844E-01 -.737E+02 0.197E-01 -.548E-02 0.208E-01 -.310E-04 0.980E-04 -.128E-03
-.323E+00 0.560E+01 0.227E+03 0.193E+00 -.525E+01 -.227E+03 0.903E-01 -.350E+00 -.258E+00 0.862E-05 0.339E-04 0.107E-03
0.193E+02 -.697E+02 -.461E+03 -.218E+02 0.681E+02 0.460E+03 0.277E+01 0.154E+01 0.193E+01 0.658E-04 0.213E-03 0.640E-03
0.325E+01 -.146E+02 0.509E+03 -.347E+01 0.172E+02 -.510E+03 0.227E+00 -.261E+01 0.162E+01 0.633E-04 0.570E-04 -.372E-04
0.965E+01 0.383E+01 -.103E+03 -.909E+01 -.418E+01 0.103E+03 -.170E+00 0.192E+00 0.842E+00 -.998E-04 0.486E-04 -.105E-03
0.662E+01 -.218E+01 0.373E+03 -.656E+01 0.217E+01 -.374E+03 -.835E-01 -.167E-01 0.380E+00 -.404E-04 0.668E-04 0.219E-03
0.178E+01 0.215E+02 -.271E+03 -.136E+01 -.204E+02 0.272E+03 -.424E+00 -.107E+01 -.159E+01 0.299E-05 0.119E-03 0.748E-04
-.394E+01 -.166E+01 0.811E+02 0.400E+01 0.120E+01 -.816E+02 -.365E-01 0.414E+00 0.253E+00 0.547E-04 -.110E-03 -.925E-04
-.650E+01 0.634E+01 0.227E+03 0.650E+01 -.606E+01 -.227E+03 0.755E-01 -.317E+00 0.247E+00 -.162E-04 -.194E-04 0.139E-03
-.461E+02 0.856E+02 -.494E+03 0.432E+02 -.819E+02 0.492E+03 0.283E+01 -.367E+01 0.259E+01 -.263E-04 -.169E-03 0.229E-03
-.597E+01 -.430E+01 0.511E+03 0.558E+01 0.710E+01 -.512E+03 0.445E+00 -.281E+01 0.157E+01 -.321E-05 -.788E-04 0.154E-03
0.115E+01 -.169E+02 -.647E+02 -.193E+01 0.181E+02 0.643E+02 0.460E+00 -.354E+00 0.204E+00 0.118E-03 -.682E-04 -.214E-03
-.126E+01 0.708E+00 0.380E+03 0.130E+01 -.679E+00 -.380E+03 -.252E-01 0.333E-01 -.336E+00 0.261E-05 -.634E-04 0.254E-03
-.117E+02 -.236E+02 -.229E+03 0.143E+02 0.232E+02 0.227E+03 -.261E+01 0.357E+00 0.165E+01 -.341E-04 -.735E-04 0.496E-05
-.259E+01 -.853E+01 0.743E+02 0.241E+01 0.753E+01 -.739E+02 0.124E+00 0.918E+00 -.203E+00 0.593E-04 0.128E-03 -.119E-03
-.156E-01 0.451E+01 0.232E+03 0.389E+00 -.429E+01 -.232E+03 -.311E+00 -.197E+00 0.247E+00 -.288E-04 0.402E-04 0.138E-03
-.382E+02 -.712E+02 -.479E+03 0.340E+02 0.729E+02 0.482E+03 0.441E+01 -.159E+01 -.327E+01 -.460E-05 0.142E-03 0.529E-03
-.673E+01 -.682E+01 0.511E+03 0.620E+01 0.961E+01 -.513E+03 0.571E+00 -.279E+01 0.159E+01 0.419E-05 0.648E-04 0.618E-04
-.323E+01 0.449E+01 -.103E+03 0.216E+01 -.598E+01 0.101E+03 0.139E+01 0.845E+00 0.236E+01 0.101E-03 0.191E-04 -.141E-03
-.265E+01 -.643E+01 0.385E+03 0.243E+01 0.607E+01 -.385E+03 0.220E+00 0.373E+00 -.680E-01 -.343E-05 0.826E-04 0.259E-03
-.246E+02 0.143E+02 -.280E+03 0.220E+02 -.152E+02 0.279E+03 0.257E+01 0.879E+00 0.956E+00 -.324E-04 0.491E-04 0.637E-04
-.239E+02 0.219E+02 -.556E+03 0.275E+02 -.214E+02 0.553E+03 -.354E+01 -.380E+00 0.232E+01 -.369E-04 0.118E-03 0.548E-03
-.694E+01 0.681E+02 -.574E+03 0.434E+01 -.668E+02 0.571E+03 0.260E+01 -.146E+01 0.288E+01 -.312E-04 -.159E-03 0.484E-03
0.275E+02 -.255E+02 -.568E+03 -.235E+02 0.255E+02 0.566E+03 -.532E+01 0.305E+00 0.945E+00 -.844E-04 0.206E-03 0.625E-03
0.768E+02 -.485E+02 0.902E+03 -.966E+02 0.416E+02 -.927E+03 0.198E+02 0.691E+01 0.256E+02 0.140E-03 -.202E-03 -.219E-03
0.519E+02 -.248E+02 -.116E+03 -.623E+02 0.370E+02 0.128E+03 0.102E+02 -.122E+02 -.129E+02 -.154E-03 -.170E-03 -.291E-03
0.108E+03 0.536E+01 0.457E+03 -.132E+03 -.707E+01 -.457E+03 0.240E+02 0.172E+01 -.256E+00 -.247E-05 -.673E-04 0.325E-03
0.904E+02 0.975E+02 -.344E+03 -.100E+03 -.107E+03 0.325E+03 0.963E+01 0.979E+01 0.190E+02 0.122E-04 -.359E-03 0.276E-03
-.377E+02 0.794E+02 0.862E+03 0.312E+02 -.108E+03 -.848E+03 0.655E+01 0.291E+02 -.144E+02 0.185E-04 -.146E-03 -.273E-03
-.619E+02 -.290E+02 0.695E+02 0.804E+02 0.386E+02 -.785E+02 -.184E+02 -.977E+01 0.892E+01 -.160E-03 -.188E-03 -.354E-03
-.857E+02 0.650E+01 0.447E+03 0.107E+03 -.907E+01 -.447E+03 -.211E+02 0.250E+01 -.695E-01 -.826E-05 -.894E-04 0.348E-03
0.288E+02 -.271E+02 -.620E+03 -.214E+02 0.142E+02 0.636E+03 -.733E+01 0.129E+02 -.156E+02 0.559E-04 0.137E-03 0.514E-03
0.167E+02 0.975E+02 0.708E+03 -.203E+02 -.120E+03 -.712E+03 0.369E+01 0.230E+02 0.436E+01 -.268E-04 -.141E-04 0.366E-03
0.639E+02 -.975E+01 -.923E+02 -.780E+02 0.678E+01 0.768E+02 0.136E+02 0.229E+01 0.167E+02 0.167E-03 -.878E-04 -.413E-03
0.167E+02 -.936E+02 0.640E+03 -.185E+02 0.115E+03 -.636E+03 0.176E+01 -.212E+02 -.443E+01 -.799E-04 -.688E-04 0.292E-03
0.473E+02 -.904E+02 -.325E+03 -.521E+02 0.108E+03 0.342E+03 0.489E+01 -.177E+02 -.161E+02 -.594E-04 -.135E-03 -.255E-03
-.214E+02 0.978E+02 0.159E+03 0.282E+02 -.119E+03 -.150E+03 -.679E+01 0.217E+02 -.900E+01 -.109E-04 -.632E-04 -.776E-04
0.791E+02 0.876E+02 -.865E+03 -.820E+02 -.716E+02 0.897E+03 0.290E+01 -.159E+02 -.313E+02 0.155E-03 -.396E-03 0.704E-03
-.255E+02 -.454E+02 0.302E+03 0.321E+02 0.586E+02 -.313E+03 -.655E+01 -.131E+02 0.106E+02 -.653E-04 -.159E-03 0.839E-04
-.557E+02 0.109E+03 -.951E+03 0.596E+02 -.116E+03 0.973E+03 -.392E+01 0.734E+01 -.224E+02 0.113E-04 -.597E-04 0.620E-03
0.901E+02 -.465E+02 0.891E+03 -.116E+03 0.421E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.253E-03 -.155E-03 0.505E-04
0.728E+02 -.458E+02 -.695E+02 -.882E+02 0.550E+02 0.789E+02 0.150E+02 -.897E+01 -.983E+01 -.935E-04 0.123E-03 -.362E-03
0.103E+03 -.250E+00 0.455E+03 -.127E+03 -.121E+01 -.454E+03 0.241E+02 0.151E+01 -.441E+00 0.262E-04 0.133E-03 0.347E-03
-.643E+02 -.130E+02 -.444E+03 0.799E+02 0.462E+00 0.432E+03 -.154E+02 0.124E+02 0.122E+02 0.304E-04 0.437E-03 0.322E-03
-.456E+02 0.852E+02 0.859E+03 0.398E+02 -.114E+03 -.843E+03 0.583E+01 0.288E+02 -.159E+02 0.855E-04 0.235E-03 -.437E-03
-.520E+02 -.407E+02 0.576E+02 0.665E+02 0.513E+02 -.686E+02 -.146E+02 -.104E+02 0.110E+02 -.142E-03 0.199E-03 -.154E-03
-.892E+02 0.390E+01 0.446E+03 0.111E+03 -.563E+01 -.446E+03 -.219E+02 0.170E+01 -.195E+00 -.181E-04 0.125E-04 0.392E-03
-.672E+02 0.791E+02 -.699E+03 0.878E+02 -.868E+02 0.716E+03 -.206E+02 0.773E+01 -.167E+02 -.424E-04 -.642E-04 0.480E-03
0.988E+01 0.949E+02 0.693E+03 -.121E+02 -.118E+03 -.695E+03 0.224E+01 0.232E+02 0.248E+01 -.387E-04 0.204E-03 0.306E-03
0.480E+02 0.322E+02 -.146E+03 -.598E+02 -.360E+02 0.129E+03 0.119E+02 0.379E+01 0.171E+02 0.116E-03 0.116E-03 -.176E-03
0.183E+02 -.985E+02 0.646E+03 -.200E+02 0.120E+03 -.643E+03 0.163E+01 -.211E+02 -.376E+01 -.988E-04 0.822E-04 0.224E-03
0.574E+02 0.131E+02 -.405E+03 -.690E+02 -.110E+02 0.422E+03 0.117E+02 -.224E+01 -.169E+02 -.738E-04 0.113E-03 -.901E-04
-.356E+02 0.764E+02 0.130E+03 0.450E+02 -.955E+02 -.117E+03 -.934E+01 0.192E+02 -.132E+02 0.788E-06 0.124E-03 -.147E-03
-.412E+02 -.395E+02 0.344E+03 0.521E+02 0.499E+02 -.360E+03 -.109E+02 -.104E+02 0.159E+02 -.613E-04 0.521E-04 0.170E-03
-.932E+02 -.574E+02 -.951E+03 0.103E+03 0.643E+02 0.976E+03 -.956E+01 -.689E+01 -.246E+02 0.583E-04 0.308E-03 0.108E-02
0.682E+02 -.482E+02 0.908E+03 -.896E+02 0.415E+02 -.933E+03 0.214E+02 0.665E+01 0.249E+02 0.291E-04 -.181E-03 -.106E-03
0.533E+02 -.170E+02 -.117E+03 -.664E+02 0.307E+02 0.132E+03 0.132E+02 -.138E+02 -.144E+02 0.191E-03 -.203E-03 -.343E-03
0.600E+02 0.410E+02 0.544E+03 -.762E+02 -.518E+02 -.556E+03 0.162E+02 0.108E+02 0.121E+02 0.516E-04 -.613E-04 0.458E-03
-.206E+02 0.109E+03 -.351E+03 0.102E+02 -.123E+03 0.333E+03 0.104E+02 0.142E+02 0.186E+02 0.108E-03 -.361E-03 0.166E-04
-.579E+02 0.822E+02 0.856E+03 0.546E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.166E+02 0.105E-03 -.189E-03 -.863E-04
-.787E+02 -.457E+02 0.117E+03 0.968E+02 0.572E+02 -.130E+03 -.179E+02 -.115E+02 0.136E+02 0.524E-04 -.156E-03 -.315E-03
-.327E+02 0.437E+02 0.344E+03 0.399E+02 -.561E+02 -.328E+03 -.714E+01 0.124E+02 -.156E+02 -.271E-04 -.861E-04 0.253E-03
-.784E+02 -.104E+03 -.498E+03 0.887E+02 0.128E+03 0.491E+03 -.103E+02 -.235E+02 0.622E+01 -.116E-03 0.104E-04 0.418E-03
0.121E+00 0.701E+02 0.696E+03 0.306E+00 -.869E+02 -.699E+03 -.377E+00 0.168E+02 0.367E+01 0.914E-04 -.683E-04 0.328E-03
0.760E+01 0.626E+02 -.129E+03 -.118E+02 -.787E+02 0.115E+03 0.527E+01 0.158E+02 0.124E+02 -.217E-03 -.152E-03 -.148E-03
0.543E+01 -.823E+02 0.642E+03 -.825E+01 0.102E+03 -.637E+03 0.278E+01 -.197E+02 -.489E+01 -.120E-04 -.118E-03 0.413E-03
-.899E+01 -.145E+03 -.320E+03 0.151E+01 0.166E+03 0.334E+03 0.751E+01 -.211E+02 -.138E+02 0.170E-03 -.120E-04 -.215E-03
-.312E+02 0.591E+02 0.146E+03 0.364E+02 -.743E+02 -.134E+03 -.527E+01 0.152E+02 -.118E+02 -.166E-04 -.519E-04 0.231E-04
0.141E+02 0.207E+03 -.907E+03 -.203E+02 -.232E+03 0.923E+03 0.619E+01 0.242E+02 -.154E+02 -.782E-04 -.369E-03 0.675E-03
-.145E+02 -.616E+02 0.290E+03 0.179E+02 0.779E+02 -.299E+03 -.332E+01 -.163E+02 0.906E+01 0.660E-04 -.142E-03 0.786E-04
0.744E+02 0.112E+03 -.100E+04 -.878E+02 -.113E+03 0.103E+04 0.134E+02 0.168E+01 -.297E+02 0.406E-04 -.383E-03 0.103E-02
0.702E+02 -.466E+02 0.904E+03 -.924E+02 0.408E+02 -.928E+03 0.222E+02 0.588E+01 0.240E+02 -.325E-04 -.182E-03 0.154E-03
0.467E+02 -.594E+02 -.112E+03 -.579E+02 0.716E+02 0.127E+03 0.110E+02 -.121E+02 -.154E+02 0.232E-03 0.154E-03 -.434E-03
0.623E+02 0.448E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.159E+02 0.120E+02 0.140E+02 0.391E-04 0.103E-03 0.493E-03
-.298E+02 0.494E+01 -.494E+03 0.332E+02 -.202E+02 0.483E+03 -.325E+01 0.153E+02 0.108E+02 -.928E-04 0.279E-03 0.437E-03
-.555E+02 0.823E+02 0.856E+03 0.511E+02 -.111E+03 -.839E+03 0.441E+01 0.289E+02 -.165E+02 0.213E-04 0.251E-03 -.173E-03
-.599E+02 -.360E+02 0.802E+02 0.750E+02 0.480E+02 -.932E+02 -.151E+02 -.119E+02 0.130E+02 0.264E-04 0.157E-03 -.856E-04
-.508E+02 0.348E+02 0.358E+03 0.614E+02 -.466E+02 -.345E+03 -.106E+02 0.118E+02 -.133E+02 -.103E-04 0.749E-04 0.323E-03
-.107E+03 0.584E+02 -.650E+03 0.126E+03 -.666E+02 0.658E+03 -.183E+02 0.813E+01 -.778E+01 -.682E-04 -.199E-03 0.245E-03
0.463E+01 0.491E+02 0.701E+03 -.469E+01 -.641E+02 -.705E+03 0.121E+00 0.150E+02 0.389E+01 0.103E-03 0.232E-03 0.237E-03
0.436E+02 0.633E+02 -.179E+03 -.571E+02 -.775E+02 0.164E+03 0.128E+02 0.146E+02 0.173E+02 -.868E-04 0.184E-03 -.255E-03
0.110E+01 -.922E+02 0.654E+03 -.328E+01 0.113E+03 -.650E+03 0.212E+01 -.205E+02 -.389E+01 0.795E-05 0.948E-04 0.320E-03
0.260E+02 0.177E+02 -.389E+03 -.364E+02 -.113E+02 0.402E+03 0.104E+02 -.638E+01 -.125E+02 0.133E-03 -.185E-05 -.892E-04
-.361E+02 0.227E+02 0.127E+03 0.458E+02 -.301E+02 -.112E+03 -.976E+01 0.743E+01 -.144E+02 -.463E-04 0.125E-03 -.101E-04
0.377E+02 -.935E+02 -.620E+03 -.487E+02 0.929E+02 0.596E+03 0.113E+02 0.690E+00 0.247E+02 0.112E-03 0.438E-03 0.886E-03
-.230E+02 -.528E+02 0.301E+03 0.287E+02 0.659E+02 -.312E+03 -.562E+01 -.131E+02 0.114E+02 0.564E-04 0.943E-04 0.166E-03
0.892E+02 -.137E+03 -.866E+03 -.992E+02 0.149E+03 0.883E+03 0.108E+02 -.119E+02 -.166E+02 -.178E-03 0.455E-03 0.113E-02
-.160E+01 0.963E+02 -.952E+03 0.525E+01 -.102E+03 0.971E+03 -.350E+01 0.535E+01 -.186E+02 -.130E-03 -.193E-04 0.105E-02
0.282E+01 0.898E+01 -.483E+03 -.249E+02 0.125E+02 0.475E+03 0.220E+02 -.215E+02 0.758E+01 0.651E-04 -.202E-03 0.358E-03
-.778E+02 -.158E+03 -.948E+03 0.104E+03 0.151E+03 0.976E+03 -.267E+02 0.692E+01 -.278E+02 -.145E-03 -.128E-03 0.645E-03
-.919E+02 0.886E+01 -.928E+03 0.113E+03 0.225E+02 0.938E+03 -.213E+02 -.314E+02 -.104E+02 -.797E-04 0.485E-04 0.126E-02
0.948E+02 -.153E+03 -.712E+03 -.107E+03 0.176E+03 0.686E+03 0.120E+02 -.230E+02 0.266E+02 0.567E-04 0.334E-03 0.108E-02
-.303E+02 -.153E+02 -.921E+03 0.396E+01 0.181E+02 0.946E+03 0.257E+02 -.232E+01 -.251E+02 -.145E-03 0.235E-03 0.854E-03
0.110E+03 -.106E+03 -.698E+03 -.137E+03 0.124E+03 0.733E+03 0.279E+02 -.182E+02 -.358E+02 -.544E-03 0.404E-03 0.784E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.172E-04 -.203E-05 -.364E-04
-.436E+02 -.177E+02 0.209E+03 0.474E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.106E-04 -.358E-04 -.664E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.131E+00 0.336E-04 0.287E-04 -.254E-04
-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.508E-05 0.274E-04 -.115E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.924E-05 -.518E-05 -.189E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.344E-05 -.468E-04 -.231E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.107E-04 0.164E-04 0.757E-06
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.117E-04 0.384E-04 -.628E-04
-.337E+02 0.382E+02 -.272E+02 0.395E+02 -.412E+02 0.227E+02 -.575E+01 0.294E+01 0.440E+01 -.236E-04 -.186E-04 0.477E-04
0.457E+02 0.545E+02 -.962E+02 -.515E+02 -.592E+02 0.928E+02 0.580E+01 0.464E+01 0.337E+01 0.131E-04 -.457E-04 0.889E-04
0.474E+02 -.755E+02 -.145E+03 -.523E+02 0.820E+02 0.145E+03 0.496E+01 -.657E+01 0.514E+00 -.163E-04 -.624E-04 0.116E-03
-.256E+02 0.751E+02 -.163E+03 0.281E+02 -.828E+02 0.163E+03 -.252E+01 0.775E+01 -.520E+00 0.245E-04 -.215E-04 0.202E-03
0.335E+02 -.369E+01 -.200E+03 -.378E+02 0.115E+01 0.207E+03 0.438E+01 0.249E+01 -.665E+01 -.207E-04 0.372E-04 0.261E-03
-.908E+02 0.341E+00 -.160E+03 0.991E+02 -.206E+00 0.161E+03 -.824E+01 -.187E-01 -.168E+01 0.337E-05 0.537E-04 0.921E-04
-.529E+02 0.248E+02 -.123E+03 0.598E+02 -.287E+02 0.124E+03 -.692E+01 0.407E+01 -.202E+00 -.106E-03 0.611E-04 0.108E-03
0.285E+02 -.270E+02 -.619E+02 -.298E+02 0.273E+02 0.556E+02 0.939E+00 -.162E+00 0.735E+01 -.594E-04 0.635E-04 0.198E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.320E+02 0.997E+02 0.579E-12 0.117E-12 0.137E-11 0.137E+03 0.321E+02 -.996E+02 -.459E-03 0.410E-03 0.204E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.016392 0.077484 0.069390
3.64319 1.18663 7.19093 -0.079320 -0.051894 -0.077912
2.94554 0.85381 14.25651 0.037335 0.014920 0.042203
0.98016 3.85214 3.50165 -0.002909 -0.024514 -0.032267
0.91191 3.70066 10.83196 -0.045236 0.520997 -0.587443
3.42637 3.59238 5.35134 -0.006468 0.013233 -0.085753
3.36454 3.36808 12.56697 -0.023848 -0.109206 -0.134441
1.25716 6.12920 8.94385 -0.106679 -0.239355 0.226489
3.70061 6.06168 7.17946 -0.040654 -0.001452 0.037054
3.24003 5.74246 14.49513 0.196690 -0.096611 0.184522
1.10768 8.70983 3.42919 -0.002492 -0.006384 -0.043442
0.86185 8.51466 10.85531 0.386174 -0.157906 -0.032485
3.50580 8.47334 5.34819 -0.024728 -0.026081 -0.089718
3.37342 8.16656 12.63420 -0.006236 0.093768 -0.031195
6.08976 1.66641 9.05526 0.024548 -0.052289 -0.228400
8.47391 0.94253 7.21552 0.076781 -0.034848 -0.114533
7.93683 1.18074 14.44734 -0.091956 0.004253 0.053771
5.81565 3.57445 3.47499 0.049196 -0.007626 -0.017761
5.84833 4.11701 10.79491 -0.317669 0.851363 -0.222307
8.25403 3.36542 5.37144 0.011263 0.061702 -0.093302
8.17277 3.43536 12.55219 0.055421 0.008743 0.025345
6.16166 6.59339 9.01815 -0.058145 -0.084237 0.100282
8.53625 5.87040 7.14229 0.061162 0.020732 0.015619
7.96704 6.38720 15.23247 0.166669 0.086634 -0.023662
5.88685 8.45173 3.45303 0.040831 0.001798 -0.005828
5.75108 8.99104 10.84739 0.319271 -0.641415 0.544370
8.35242 8.26439 5.29994 0.008835 0.013193 -0.116159
8.20235 8.33668 12.75419 0.044006 -0.016600 0.023903
9.40666 3.76148 15.25209 0.014880 0.040195 -0.006065
5.29134 2.10223 15.19341 0.004641 -0.179645 -0.158529
5.58384 4.98331 16.32089 -1.317001 0.233928 -0.966488
0.69799 0.14651 2.41642 -0.012980 -0.016415 0.021520
0.79461 0.27824 10.26788 -0.120628 -0.003220 -0.053682
2.93808 2.34424 6.28344 0.006351 0.007261 0.036115
2.91803 1.81298 12.93014 -0.014191 0.027749 -0.022172
1.50512 2.61629 2.51596 0.002370 0.038468 0.011980
1.52236 2.69321 9.71735 -0.030588 -0.164976 -0.070675
4.07524 4.76882 6.27120 0.020973 -0.068552 -0.005930
3.49838 4.24683 13.93539 0.083961 -0.016967 0.066204
4.53334 3.00847 4.30796 0.032191 -0.021078 0.012189
4.37021 3.65170 11.25589 -0.525672 -0.670561 1.241493
2.17067 4.24195 4.54961 -0.038234 0.020671 0.020432
1.93652 3.96659 12.02561 0.038529 -0.013144 -0.006871
2.60550 0.68284 8.34240 0.025091 -0.005501 -0.015445
1.47708 0.67553 14.94018 -0.010805 0.009848 -0.025745
0.13701 1.40821 7.86991 -0.037880 0.026371 -0.025075
8.74073 2.23692 15.42725 -0.036112 0.008953 0.013679
0.49536 5.06854 2.56549 -0.006432 -0.017540 0.024532
0.69133 5.13438 10.09884 -0.290960 0.177408 -0.484772
3.00486 7.23003 6.27931 -0.013476 0.049209 -0.005660
3.70033 6.70404 13.24304 0.212815 -0.082018 0.152650
1.61609 7.42942 2.49391 0.004051 0.004806 0.023859
1.40408 7.58213 9.65039 -0.034110 0.137089 0.052031
4.11017 9.66701 6.28089 0.020196 -0.024418 0.025280
3.67255 9.20537 13.85024 0.007994 -0.015059 -0.021824
4.64460 7.88531 4.34328 0.012131 0.003651 0.034437
4.28641 8.47814 11.32577 0.106652 -0.065546 0.019001
2.27596 9.10900 4.49739 -0.013097 0.024480 0.035884
1.82356 8.40781 12.17202 0.055941 -0.071982 -0.021296
2.70045 5.62431 8.39224 0.064304 0.021780 -0.068005
0.28041 6.25708 7.65577 -0.013101 0.065523 -0.077453
8.96570 5.22054 15.92633 -0.120884 -0.016407 -0.039756
5.43753 9.62382 2.44379 0.010615 -0.011721 0.014871
5.60880 0.78033 10.33861 0.073401 -0.055221 0.249509
7.96584 1.89758 6.00423 -0.026653 0.023713 0.041748
7.65185 1.95370 13.02806 0.026157 0.034158 -0.015117
6.33914 2.30596 2.53196 -0.011562 0.024785 0.008141
6.42018 3.16217 9.60558 0.088766 -0.050364 0.202181
8.56655 4.33340 6.63840 -0.011745 -0.086317 -0.030327
9.00396 4.16473 13.72350 0.000331 0.011962 0.002474
9.50238 3.20729 4.35038 0.049575 -0.032452 0.004074
9.22310 3.17975 11.40751 1.057686 -0.333702 -1.720261
6.98005 3.94776 4.55312 -0.042265 0.012284 0.016163
6.88073 4.24103 12.05020 0.031216 0.005902 0.006349
7.39455 0.94838 8.42524 -0.093767 0.025488 0.085301
6.50758 0.95252 15.24094 -0.043312 0.120029 -0.027951
4.95317 1.81032 7.91203 0.079552 0.017207 0.093253
3.83145 1.46855 15.50465 0.011690 -0.002968 -0.053491
5.40081 4.76328 2.47208 -0.007439 -0.003113 -0.006481
5.72889 5.64051 10.25825 -0.186879 0.062299 -0.331697
8.05086 6.77733 5.88571 -0.033581 0.039566 0.008549
8.18789 6.99406 13.70636 0.083786 0.032391 -0.025119
6.37924 7.16884 2.51406 0.011080 0.018398 0.016199
6.31915 8.09314 9.62248 -0.006674 0.126303 -0.043769
8.66875 9.20291 6.59193 0.010741 -0.022887 0.022803
8.64323 9.52944 13.90690 0.036718 -0.021887 -0.025588
9.59971 8.13111 4.27945 0.060880 -0.027822 0.022090
9.12757 8.07245 11.38136 -0.736808 0.418747 1.655870
7.08244 8.86113 4.48485 -0.051050 0.037887 0.002414
6.75588 8.82705 12.16117 0.033004 -0.005991 0.005390
7.56425 6.05952 8.42406 -0.023369 -0.006198 0.000377
6.51711 5.64572 15.16935 0.400697 0.073155 -0.174398
5.06937 6.63853 7.82524 0.012526 0.021548 -0.041633
4.10810 5.72108 15.92562 0.690925 -0.284236 0.414384
5.53021 3.36139 16.17193 0.141719 -0.254299 -0.039881
5.26137 2.57380 13.60853 0.021356 -0.067892 -0.033453
8.06958 7.57559 16.36109 -0.111226 -0.095675 -0.100047
1.18052 3.57274 15.78761 0.047510 -0.027765 0.003924
1.71799 6.25977 14.76568 0.083056 0.110957 0.150080
6.13699 5.19260 17.83868 -0.584891 0.485895 0.181665
3.66502 6.66362 18.65821 0.238024 -0.164947 -1.377676
1.00570 1.09031 2.51267 0.003069 -0.016373 -0.013786
1.94674 2.90037 1.69924 0.007470 -0.015500 -0.005441
0.93543 5.96285 2.56643 0.010230 0.011568 -0.012181
2.04724 7.67811 1.65985 0.000302 -0.016518 0.001545
5.77267 0.81621 2.53088 0.002626 -0.015542 -0.028295
6.71537 2.57148 1.67677 -0.000154 -0.012176 0.002745
5.77530 5.68547 2.53725 0.013123 0.018601 -0.011837
6.76885 7.42156 1.66092 0.003370 -0.019472 0.003592
5.99590 2.19294 13.07686 -0.006720 -0.015211 -0.028379
0.79605 0.12091 14.51290 -0.038018 -0.020144 -0.002802
7.47351 8.34004 16.26962 0.058121 -0.053656 0.014221
1.46118 2.63608 15.83563 0.018571 -0.008984 0.004204
1.22717 5.95348 15.54635 0.073531 -0.050028 0.164105
7.09197 5.19120 18.00191 0.083443 0.115445 -0.006189
4.50936 6.16446 18.66156 0.003709 0.100898 0.610468
3.55480 6.67793 17.66135 -0.327617 0.187113 1.044926
-----------------------------------------------------------------------------------
total drift: 0.096920 0.072421 0.039890
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.8793398041 eV
energy without entropy= -846.8909356498 energy(sigma->0) = -846.88320509
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.985 0.501 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.604 0.924 0.472 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.959 0.485 2.064
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.116
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.049
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 1.031 0.557 2.224
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.941 0.465 2.025
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 0.438 1.938
29 0.624 0.958 0.476 2.058
30 0.627 0.975 0.493 2.095
31 0.621 0.957 0.481 2.059
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.977 0.006 4.219
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 3.005 0.006 4.247
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.240 2.970 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 1.234 2.989 0.006 4.229
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 2.998 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.947 0.006 4.194
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 2.996 0.007 4.244
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 4.242
75 1.232 3.005 0.005 4.242
76 1.241 2.950 0.007 4.198
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.220
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 1.234 2.951 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.230 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.242 2.986 0.007 4.235
93 1.231 3.007 0.005 4.242
94 1.235 2.948 0.005 4.187
95 1.232 2.999 0.005 4.237
96 1.245 2.984 0.010 4.239
97 1.244 2.951 0.011 4.205
98 1.245 2.959 0.011 4.215
99 1.243 2.964 0.010 4.217
100 1.236 2.975 0.010 4.221
101 1.256 2.908 0.015 4.179
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 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.158
115 0.151 0.006 0.000 0.157
116 0.155 0.006 0.000 0.161
117 0.149 0.005 0.000 0.154
--------------------------------------------------
tot 108.12 239.26 16.10 363.48
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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): 1048.406
User time (sec): 857.225
System time (sec): 191.182
Elapsed time (sec): 1049.889
Maximum memory used (kb): 945416.
Average memory used (kb): N/A
Minor page faults: 309208
Major page faults: 0
Voluntary context switches: 23282