./iterations/neb0_image02_iter69_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 21:57:26
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.128 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.374 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.301 0.088 0.608- 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 0.345 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.335 0.589 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
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 1.64
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.837 0.539- 51 1.62 57 1.62 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 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.597 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.600 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.847 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.840 0.354 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 0.821 0.654 0.649- 92 1.63 97 1.63 82 1.65 62 1.68
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.857 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.213 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.572 0.511 0.692- 92 1.63 94 1.64 95 1.64 100 1.64
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 0.297 0.186 0.551- 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 0.360 0.436 0.594- 10 1.62 7 1.64
40 0.465 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.480- 19 1.62 7 1.67
42 0.223 0.435 0.194- 6 1.63 4 1.63
43 0.199 0.407 0.513- 5 1.60 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.150 0.070 0.637- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.896 0.231 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 0.386 0.689 0.567- 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 0.376 0.945 0.591- 3 1.62 14 1.63
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 14 1.62 26 1.62
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.857 0.519- 14 1.64 12 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 0.922 0.536 0.680- 29 1.66 24 1.68
63 0.558 0.988 0.104- 106 1.00 25 1.61
64 0.576 0.080 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.786 0.202 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 0.926 0.428 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 0.707 0.436 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.096 0.650- 17 1.65 30 1.67
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.151 0.661- 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 0.846 0.719 0.585- 28 1.64 24 1.65
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.944 0.281- 16 1.62 27 1.63
86 0.888 0.979 0.593- 17 1.66 28 1.72
87 0.985 0.834 0.183- 27 1.62 11 1.62
88 0.937 0.828 0.486- 12 1.63 28 1.67
89 0.727 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.906 0.519- 28 1.64 26 1.67
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.674 0.573 0.644- 31 1.63 24 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.424 0.585 0.679- 31 1.64 10 1.66
95 0.573 0.343 0.689- 30 1.62 31 1.64
96 0.539 0.259 0.579- 110 0.98 30 1.65
97 0.826 0.774 0.698- 112 0.97 24 1.63
98 0.123 0.365 0.673- 113 0.98 29 1.62
99 0.182 0.647 0.634- 114 0.97 10 1.63
100 0.621 0.548 0.757- 115 0.97 31 1.64
101 0.384 0.680 0.797- 117 0.98 116 0.98
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 0.616 0.224 0.557- 96 0.98
111 0.079 0.012 0.619- 45 0.98
112 0.768 0.855 0.694- 97 0.97
113 0.151 0.269 0.676- 98 0.98
114 0.135 0.609 0.667- 99 0.97
115 0.718 0.539 0.766- 100 0.97
116 0.472 0.634 0.801- 101 0.98
117 0.371 0.678 0.756- 101 0.98
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
0.300924940 0.087555520 0.608049210
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345153990 0.344622850 0.536022530
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.334654660 0.589309750 0.618955790
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347464410 0.836927870 0.539405360
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.815022790 0.121828750 0.616715980
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839532100 0.353874010 0.535969860
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.820507620 0.654252850 0.649153930
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842926720 0.856524870 0.544384810
0.966473570 0.386244720 0.651073570
0.543364900 0.213106130 0.647187220
0.571540700 0.510767850 0.692246040
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.297389460 0.185730580 0.551382220
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360024490 0.435532720 0.594491220
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199115980 0.407435960 0.513121070
0.267386660 0.070075480 0.356091680
0.149894310 0.069762510 0.636863820
0.014060210 0.144516440 0.335923740
0.895720340 0.230855900 0.658862130
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.386373220 0.689012880 0.566734190
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.375949430 0.945045440 0.590884520
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.188035450 0.856940700 0.519170880
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.922257820 0.535527300 0.679785120
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.786063340 0.201848720 0.556326190
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.925997080 0.428056490 0.585710070
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706524020 0.435699810 0.514338230
0.758857240 0.097326340 0.359627710
0.667952950 0.095921400 0.649780730
0.508313220 0.185781620 0.337721450
0.392778960 0.150873220 0.661047680
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.845996210 0.718614890 0.584650820
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.888372520 0.979230940 0.593394040
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693877530 0.905885730 0.519127790
0.776272950 0.621851440 0.359577360
0.674233750 0.573439600 0.643752810
0.520238550 0.681272050 0.334016810
0.424374170 0.585325390 0.679109490
0.572949830 0.342840320 0.688566050
0.538501850 0.258960790 0.579224050
0.826302130 0.774185960 0.697894880
0.122853830 0.365430020 0.673187450
0.181928320 0.646826020 0.634049360
0.620813460 0.548434230 0.757273390
0.383772720 0.679690660 0.796947380
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
0.616393270 0.223587550 0.556855980
0.079358370 0.012282360 0.619261240
0.768089700 0.854563780 0.694412660
0.150634570 0.269025650 0.675507780
0.134508330 0.608963880 0.667077310
0.718030820 0.539081910 0.765798090
0.472422100 0.633843930 0.800975950
0.370996010 0.677534940 0.755616360
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
0.30092494 0.08755552 0.60804921
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34515399 0.34462285 0.53602253
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33465466 0.58930975 0.61895579
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34746441 0.83692787 0.53940536
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81502279 0.12182875 0.61671598
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83953210 0.35387401 0.53596986
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.82050762 0.65425285 0.64915393
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84292672 0.85652487 0.54438481
0.96647357 0.38624472 0.65107357
0.54336490 0.21310613 0.64718722
0.57154070 0.51076785 0.69224604
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29738946 0.18573058 0.55138222
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36002449 0.43553272 0.59449122
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19911598 0.40743596 0.51312107
0.26738666 0.07007548 0.35609168
0.14989431 0.06976251 0.63686382
0.01406021 0.14451644 0.33592374
0.89572034 0.23085590 0.65886213
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38637322 0.68901288 0.56673419
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37594943 0.94504544 0.59088452
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18803545 0.85694070 0.51917088
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92225782 0.53552730 0.67978512
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78606334 0.20184872 0.55632619
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92599708 0.42805649 0.58571007
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70652402 0.43569981 0.51433823
0.75885724 0.09732634 0.35962771
0.66795295 0.09592140 0.64978073
0.50831322 0.18578162 0.33772145
0.39277896 0.15087322 0.66104768
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84599621 0.71861489 0.58465082
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88837252 0.97923094 0.59339404
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69387753 0.90588573 0.51912779
0.77627295 0.62185144 0.35957736
0.67423375 0.57343960 0.64375281
0.52023855 0.68127205 0.33401681
0.42437417 0.58532539 0.67910949
0.57294983 0.34284032 0.68856605
0.53850185 0.25896079 0.57922405
0.82630213 0.77418596 0.69789488
0.12285383 0.36543002 0.67318745
0.18192832 0.64682602 0.63404936
0.62081346 0.54843423 0.75727339
0.38377272 0.67969066 0.79694738
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
0.61639327 0.22358755 0.55685598
0.07935837 0.01228236 0.61926124
0.76808970 0.85456378 0.69441266
0.15063457 0.26902565 0.67550778
0.13450833 0.60896388 0.66707731
0.71803082 0.53908191 0.76579809
0.47242210 0.63384393 0.80097595
0.37099601 0.67753494 0.75561636
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.93230891 0.85316900 14.24518232
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36329093 3.35811533 12.55776431
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.26098210 5.74242278 14.50069818
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38580440 8.15529298 12.63701616
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.94184287 1.18713833 14.44822463
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.18066943 3.44826159 12.55653037
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.99528881 6.37524913 15.20817054
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.21374770 8.34625242 12.75367313
9.41762774 3.76369215 15.25314325
5.29472146 2.07657432 15.16209509
5.56927547 4.97708538 16.21771871
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.89785806 1.80981821 12.91760621
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.50819384 4.24397019 13.92755006
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94024983 3.97018637 12.02123623
2.60550118 0.68283790 8.34240193
1.46061812 0.67978822 14.92024178
0.13700719 1.40821444 7.86991389
8.72818562 2.24953376 15.43561115
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.76494430 6.71396199 13.27726725
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.66337155 9.20882518 13.84305345
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83227760 8.35030440 12.16296924
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.98677532 5.21834938 15.92578826
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65965273 1.96687852 13.03343195
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.02321187 4.17111942 13.72182809
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88459614 4.24559837 12.04975146
7.39454778 0.94837900 8.42524291
6.50874729 0.93468882 15.22285501
4.95316668 1.81031556 7.91203006
3.82736388 1.47015694 15.48681351
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.24365779 7.00241344 13.69701232
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.65658611 9.54193963 13.90184568
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.76136469 8.82724044 12.16195974
7.56425203 6.05951942 8.42406333
6.56994941 5.58777896 15.08163483
5.06937091 6.63853286 7.82523894
4.13523771 5.70359790 15.90995982
5.58300649 3.34074579 16.13150508
5.24733435 2.52339681 13.56987569
8.05175237 7.54391573 16.35005792
1.19712703 3.56086705 15.77122016
1.77276777 6.30287972 14.85430551
6.04940501 5.34411864 17.74115865
3.73960419 6.62312329 18.67062820
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
6.00633327 2.17870864 13.04584371
0.77329335 0.11968325 14.50785417
7.48451183 8.32714293 16.26847759
1.46783145 2.62147202 15.82558011
1.31069221 5.93393892 15.62807375
6.99672208 5.25298664 17.94087260
4.60343212 6.17637808 18.76500824
3.61510384 6.60211727 17.70233828
--------------------------------------------------------------------------------------------------------
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 426152. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12086. 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 1351
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) : 0.4234385E+04 (-0.2386598E+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 = 46134.98092560
-Hartree energ DENC = -76238.76600904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.00877803
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01167698
eigenvalues EBANDS = -1934.91061085
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.38467713 eV
energy without entropy = 4234.37300015 energy(sigma->0) = 4234.38078480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664911E+04 (-0.4563164E+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 = 46134.98092560
-Hartree energ DENC = -76238.76600904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.00877803
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02385331
eigenvalues EBANDS = -6599.83359718
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.52613287 eV
energy without entropy = -430.54998618 energy(sigma->0) = -430.53408397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128764E+03 (-0.5106683E+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 = 46134.98092560
-Hartree energ DENC = -76238.76600904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.00877803
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01218358
eigenvalues EBANDS = -7112.69835917
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.40256459 eV
energy without entropy = -943.41474817 energy(sigma->0) = -943.40662579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1218812E+02 (-0.1214303E+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 = 46134.98092560
-Hartree energ DENC = -76238.76600904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.00877803
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01210600
eigenvalues EBANDS = -7124.88640031
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.59068330 eV
energy without entropy = -955.60278931 energy(sigma->0) = -955.59471864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4004493E+00 (-0.3999105E+00)
number of electron 559.9999849 magnetization
augmentation part 51.8861068 magnetization
Broyden mixing:
rms(total) = 0.81262E+01 rms(broyden)= 0.81206E+01
rms(prec ) = 0.84376E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46134.98092560
-Hartree energ DENC = -76238.76600904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.00877803
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01208711
eigenvalues EBANDS = -7125.28683067
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.99113256 eV
energy without entropy = -956.00321967 energy(sigma->0) = -955.99516160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080243E+03 (-0.4705191E+02)
number of electron 559.9999877 magnetization
augmentation part 42.2476068 magnetization
Broyden mixing:
rms(total) = 0.37645E+01 rms(broyden)= 0.37622E+01
rms(prec ) = 0.37972E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1351
1.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46134.98092560
-Hartree energ DENC = -77542.57895923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.95487874
PAW double counting = 45925.68245337 -45529.05161233
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5773.68328346
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.96683051 eV
energy without entropy = -847.97842633 energy(sigma->0) = -847.97069578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4695021E+00 (-0.1439239E+01)
number of electron 559.9999878 magnetization
augmentation part 41.5676087 magnetization
Broyden mixing:
rms(total) = 0.14617E+01 rms(broyden)= 0.14615E+01
rms(prec ) = 0.14897E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
1.2792 1.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46134.98092560
-Hartree energ DENC = -77750.38211335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.12840321
PAW double counting = 65614.40242704 -65217.44976513
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5576.90597258
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.49732837 eV
energy without entropy = -847.50892422 energy(sigma->0) = -847.50119365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3362769E+00 (-0.9583534E-01)
number of electron 559.9999878 magnetization
augmentation part 41.7802031 magnetization
Broyden mixing:
rms(total) = 0.59263E+00 rms(broyden)= 0.59262E+00
rms(prec ) = 0.60990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5581
1.0867 1.0867 2.5009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46134.98092560
-Hartree energ DENC = -77846.71152637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.10142004
PAW double counting = 75674.21899635 -75277.32600398
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5484.15362991
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16105143 eV
energy without entropy = -847.17264728 energy(sigma->0) = -847.16491671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4688265E-01 (-0.4081418E-01)
number of electron 559.9999878 magnetization
augmentation part 41.7059567 magnetization
Broyden mixing:
rms(total) = 0.85543E-01 rms(broyden)= 0.85498E-01
rms(prec ) = 0.96121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5005
2.5211 1.0377 1.0377 1.4056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46134.98092560
-Hartree energ DENC = -77970.03658564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.00763434
PAW double counting = 83516.75421413 -83120.43423677
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5366.11488729
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11416878 eV
energy without entropy = -847.12576463 energy(sigma->0) = -847.11803407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.6664653E-02 (-0.7197021E-02)
number of electron 559.9999878 magnetization
augmentation part 41.6625429 magnetization
Broyden mixing:
rms(total) = 0.59213E-01 rms(broyden)= 0.59183E-01
rms(prec ) = 0.67441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3855
2.5543 1.6681 1.0277 1.0277 0.6499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46134.98092560
-Hartree energ DENC = -77992.92447802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56022265
PAW double counting = 83079.06792908 -82682.71191606
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5343.82228352
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12083344 eV
energy without entropy = -847.13242929 energy(sigma->0) = -847.12469872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3360750E-05 (-0.6691612E-03)
number of electron 559.9999878 magnetization
augmentation part 41.6761412 magnetization
Broyden mixing:
rms(total) = 0.33469E-01 rms(broyden)= 0.33466E-01
rms(prec ) = 0.42320E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4736
2.5027 2.2509 1.0327 1.0327 1.0114 1.0114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46134.98092560
-Hartree energ DENC = -78003.48709300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66395498
PAW double counting = 82866.65266812 -82470.21504846
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5333.44501089
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12083680 eV
energy without entropy = -847.13243265 energy(sigma->0) = -847.12470208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1545372E-02 (-0.6941478E-03)
number of electron 559.9999878 magnetization
augmentation part 41.6764690 magnetization
Broyden mixing:
rms(total) = 0.11794E-01 rms(broyden)= 0.11782E-01
rms(prec ) = 0.20880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5034
2.9555 2.5211 1.1474 1.1474 0.8997 0.9263 0.9263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46134.98092560
-Hartree energ DENC = -78020.11391313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80362304
PAW double counting = 82548.09105473 -82151.58826633
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5317.02457292
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12238217 eV
energy without entropy = -847.13397802 energy(sigma->0) = -847.12624745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3623800E-02 (-0.4416026E-03)
number of electron 559.9999878 magnetization
augmentation part 41.6817145 magnetization
Broyden mixing:
rms(total) = 0.13462E-01 rms(broyden)= 0.13456E-01
rms(prec ) = 0.17575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5050
3.1277 2.5417 1.1464 1.1464 1.1477 1.1477 0.8914 0.8914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46134.98092560
-Hartree energ DENC = -78032.58411372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87305719
PAW double counting = 82449.46223734 -82052.91036403
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5304.67651520
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12600597 eV
energy without entropy = -847.13760182 energy(sigma->0) = -847.12987125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4278341E-02 (-0.2905417E-03)
number of electron 559.9999878 magnetization
augmentation part 41.6812678 magnetization
Broyden mixing:
rms(total) = 0.93130E-02 rms(broyden)= 0.93046E-02
rms(prec ) = 0.12151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5960
3.4987 2.4616 2.1565 1.1374 1.1374 0.8966 1.0382 1.0187 1.0187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46134.98092560
-Hartree energ DENC = -78039.83986141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89780886
PAW double counting = 82500.73951389 -82104.18710080
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5297.45033730
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13028431 eV
energy without entropy = -847.14188016 energy(sigma->0) = -847.13414959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4820110E-02 (-0.1177251E-03)
number of electron 559.9999878 magnetization
augmentation part 41.6789985 magnetization
Broyden mixing:
rms(total) = 0.34605E-02 rms(broyden)= 0.34543E-02
rms(prec ) = 0.53392E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7103
4.8087 2.7667 2.4887 1.0851 1.0851 1.0801 1.0801 0.9129 0.9129 0.8828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46134.98092560
-Hartree energ DENC = -78047.99772047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93221819
PAW double counting = 82593.90677912 -82197.36246700
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5289.32360671
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13510442 eV
energy without entropy = -847.14670027 energy(sigma->0) = -847.13896970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2328659E-02 (-0.4094851E-04)
number of electron 559.9999878 magnetization
augmentation part 41.6778402 magnetization
Broyden mixing:
rms(total) = 0.36389E-02 rms(broyden)= 0.36376E-02
rms(prec ) = 0.43161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7168
5.3340 2.8278 2.4688 1.0342 1.0342 1.2251 1.0201 1.0201 1.1062 0.9562
0.8580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46134.98092560
-Hartree energ DENC = -78052.14056987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93613265
PAW double counting = 82613.46424706 -82216.92400122
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.18293413
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13743308 eV
energy without entropy = -847.14902893 energy(sigma->0) = -847.14129836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1083986E-02 (-0.1995490E-04)
number of electron 559.9999878 magnetization
augmentation part 41.6779657 magnetization
Broyden mixing:
rms(total) = 0.24927E-02 rms(broyden)= 0.24910E-02
rms(prec ) = 0.29648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7233
5.6516 2.8230 2.4550 1.3578 1.2809 1.2809 0.9975 0.9975 1.0533 1.0533
0.8647 0.8647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46134.98092560
-Hartree energ DENC = -78053.25811513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93100326
PAW double counting = 82597.52293254 -82200.98334121
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.06068897
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13851707 eV
energy without entropy = -847.15011292 energy(sigma->0) = -847.14238235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.7218402E-03 (-0.2954526E-05)
number of electron 559.9999878 magnetization
augmentation part 41.6782546 magnetization
Broyden mixing:
rms(total) = 0.13220E-02 rms(broyden)= 0.13217E-02
rms(prec ) = 0.16961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8625
6.8293 3.2099 2.4988 2.4988 0.9709 0.9709 1.1780 1.1780 0.8687 1.0310
1.0310 0.9734 0.9734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46134.98092560
-Hartree energ DENC = -78053.94214299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92772253
PAW double counting = 82587.02484306 -82190.48570164
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.37365232
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13923891 eV
energy without entropy = -847.15083476 energy(sigma->0) = -847.14310419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.5408349E-03 (-0.3867391E-05)
number of electron 559.9999878 magnetization
augmentation part 41.6785602 magnetization
Broyden mixing:
rms(total) = 0.68580E-03 rms(broyden)= 0.68505E-03
rms(prec ) = 0.84391E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8600
7.0792 3.4274 2.6246 2.4843 0.9896 0.9896 1.2309 1.2309 1.0262 1.0262
0.8717 0.8717 1.0936 1.0936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46134.98092560
-Hartree energ DENC = -78054.64332039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92539101
PAW double counting = 82580.90248987 -82184.36412138
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.66991129
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13977974 eV
energy without entropy = -847.15137559 energy(sigma->0) = -847.14364502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.1060113E-03 (-0.3025242E-05)
number of electron 559.9999878 magnetization
augmentation part 41.6782767 magnetization
Broyden mixing:
rms(total) = 0.65841E-03 rms(broyden)= 0.65735E-03
rms(prec ) = 0.73470E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8234
7.3398 3.5707 2.8201 2.4784 1.2534 1.2534 0.9843 0.9843 1.1866 0.9058
0.9058 1.0707 0.9914 0.8033 0.8033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46134.98092560
-Hartree energ DENC = -78054.80584514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92819979
PAW double counting = 82582.02544444 -82185.48694307
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.51043422
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13988575 eV
energy without entropy = -847.15148160 energy(sigma->0) = -847.14375104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3522026E-04 (-0.3541621E-06)
number of electron 559.9999878 magnetization
augmentation part 41.6784344 magnetization
Broyden mixing:
rms(total) = 0.57810E-03 rms(broyden)= 0.57806E-03
rms(prec ) = 0.62529E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8249
7.3756 3.7582 2.8219 2.4508 1.7017 1.2297 1.2297 1.0538 1.0538 0.8612
0.8924 0.8924 0.9622 0.9622 0.9761 0.9761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46134.98092560
-Hartree energ DENC = -78054.86026993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92786832
PAW double counting = 82581.39734005 -82184.85771890
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.45683296
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13992097 eV
energy without entropy = -847.15151682 energy(sigma->0) = -847.14378626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1920074E-04 (-0.2018645E-06)
number of electron 559.9999878 magnetization
augmentation part 41.6784713 magnetization
Broyden mixing:
rms(total) = 0.26697E-03 rms(broyden)= 0.26687E-03
rms(prec ) = 0.30210E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9060
7.7900 4.6962 2.9455 2.4944 2.2523 0.9950 0.9950 1.2224 1.2224 0.9830
0.9830 1.0172 1.0172 1.0686 0.9987 0.8610 0.8610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46134.98092560
-Hartree energ DENC = -78054.90422352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92843269
PAW double counting = 82583.68405935 -82187.14392152
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.41397961
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13994017 eV
energy without entropy = -847.15153602 energy(sigma->0) = -847.14380546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8489405E-05 (-0.1607559E-06)
number of electron 559.9999878 magnetization
augmentation part 41.6784713 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46134.98092560
-Hartree energ DENC = -78054.97132341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92918347
PAW double counting = 82584.21370419 -82187.67333338
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.34787198
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13994866 eV
energy without entropy = -847.15154451 energy(sigma->0) = -847.14381395
--------------------------------------------------------------------------------------------------------
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 -90.3308 2 -90.3096 3 -90.2563 4 -89.9511 5 -90.0714
6 -90.2232 7 -90.4299 8 -90.1782 9 -90.2458 10 -90.2520
11 -89.9223 12 -90.4589 13 -90.2098 14 -90.3834 15 -90.4730
16 -90.2915 17 -91.2158 18 -89.9665 19 -90.4197 20 -90.1948
21 -90.4962 22 -90.2548 23 -90.1761 24 -90.6877 25 -89.9442
26 -90.6116 27 -90.1881 28 -91.2113 29 -90.8027 30 -90.6966
31 -90.5159 32 -75.4355 33 -76.3607 34 -76.1573 35 -76.0188
36 -76.4500 37 -76.1375 38 -76.1470 39 -75.9575 40 -76.0612
41 -76.2553 42 -76.0693 43 -75.7241 44 -76.2099 45 -76.3378
46 -76.2124 47 -76.7851 48 -75.4645 49 -75.9753 50 -76.1054
51 -76.2218 52 -76.4151 53 -76.1895 54 -76.1650 55 -76.2291
56 -76.0480 57 -76.3712 58 -76.0485 59 -76.3643 60 -76.1225
61 -76.0726 62 -76.5269 63 -75.4661 64 -76.5349 65 -76.1396
66 -76.9632 67 -76.5044 68 -76.4480 69 -76.1209 70 -76.6329
71 -76.0717 72 -76.3856 73 -76.0566 74 -76.5700 75 -76.2870
76 -76.8042 77 -76.3027 78 -76.4117 79 -75.4923 80 -76.1259
81 -76.0913 82 -76.5445 83 -76.4852 84 -76.2626 85 -76.1660
86 -76.9960 87 -76.0465 88 -76.5516 89 -76.0383 90 -76.5143
91 -76.1874 92 -76.3112 93 -76.1972 94 -76.3761 95 -76.6149
96 -76.5846 97 -76.3390 98 -76.4100 99 -76.0820 100 -76.4510
101 -74.5525 102 -38.9232 103 -40.6580 104 -38.9584 105 -40.6075
106 -38.9391 107 -40.7090 108 -38.9675 109 -40.6861 110 -40.4826
111 -40.3389 112 -40.6028 113 -40.2919 114 -40.1692 115 -40.6891
116 -38.4917 117 -38.5815
E-fermi : -1.0961 XC(G=0): -6.1448 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4736 2.00000
2 -21.8931 2.00000
3 -21.8811 2.00000
4 -21.7650 2.00000
5 -21.6624 2.00000
6 -21.6310 2.00000
7 -21.5789 2.00000
8 -21.4926 2.00000
9 -21.4764 2.00000
10 -21.4169 2.00000
11 -21.3899 2.00000
12 -21.3702 2.00000
13 -21.3043 2.00000
14 -21.2635 2.00000
15 -21.1529 2.00000
16 -21.1202 2.00000
17 -21.1025 2.00000
18 -21.0926 2.00000
19 -21.0641 2.00000
20 -21.0303 2.00000
21 -20.9656 2.00000
22 -20.8983 2.00000
23 -20.8811 2.00000
24 -20.7980 2.00000
25 -20.7791 2.00000
26 -20.7585 2.00000
27 -20.6598 2.00000
28 -20.5909 2.00000
29 -20.5634 2.00000
30 -20.5202 2.00000
31 -20.4802 2.00000
32 -20.4251 2.00000
33 -20.4191 2.00000
34 -20.3799 2.00000
35 -20.3591 2.00000
36 -20.3309 2.00000
37 -20.3241 2.00000
38 -20.2803 2.00000
39 -20.2234 2.00000
40 -20.1835 2.00000
41 -20.1518 2.00000
42 -20.1439 2.00000
43 -20.1365 2.00000
44 -20.0950 2.00000
45 -20.0827 2.00000
46 -20.0603 2.00000
47 -20.0180 2.00000
48 -19.9925 2.00000
49 -19.9715 2.00000
50 -19.9605 2.00000
51 -19.9428 2.00000
52 -19.9090 2.00000
53 -19.8905 2.00000
54 -19.8708 2.00000
55 -19.8645 2.00000
56 -19.8191 2.00000
57 -19.8123 2.00000
58 -19.7843 2.00000
59 -19.7690 2.00000
60 -19.7455 2.00000
61 -19.7379 2.00000
62 -19.7058 2.00000
63 -19.6950 2.00000
64 -19.6819 2.00000
65 -19.6600 2.00000
66 -19.6515 2.00000
67 -19.5742 2.00000
68 -19.5436 2.00000
69 -19.5198 2.00000
70 -19.2505 2.00000
71 -11.7344 2.00000
72 -11.3077 2.00000
73 -11.1842 2.00000
74 -10.9925 2.00000
75 -10.9519 2.00000
76 -10.9231 2.00000
77 -10.8980 2.00000
78 -10.7898 2.00000
79 -10.7740 2.00000
80 -10.7524 2.00000
81 -10.5127 2.00000
82 -10.1339 2.00000
83 -10.0074 2.00000
84 -9.9959 2.00000
85 -9.9718 2.00000
86 -9.9626 2.00000
87 -9.9472 2.00000
88 -9.8996 2.00000
89 -9.8729 2.00000
90 -9.7341 2.00000
91 -9.6579 2.00000
92 -9.5526 2.00000
93 -9.1730 2.00000
94 -9.0964 2.00000
95 -8.9810 2.00000
96 -8.9398 2.00000
97 -8.8770 2.00000
98 -8.8560 2.00000
99 -8.8242 2.00000
100 -8.7613 2.00000
101 -8.7309 2.00000
102 -8.6610 2.00000
103 -8.6016 2.00000
104 -8.5351 2.00000
105 -8.4912 2.00000
106 -8.4114 2.00000
107 -8.3385 2.00000
108 -8.2718 2.00000
109 -8.1744 2.00000
110 -8.1452 2.00000
111 -8.1221 2.00000
112 -8.0463 2.00000
113 -8.0266 2.00000
114 -7.9951 2.00000
115 -7.9945 2.00000
116 -7.9712 2.00000
117 -7.9490 2.00000
118 -7.9294 2.00000
119 -7.8956 2.00000
120 -7.8890 2.00000
121 -7.8814 2.00000
122 -7.8525 2.00000
123 -7.8256 2.00000
124 -7.7869 2.00000
125 -7.7377 2.00000
126 -7.7064 2.00000
127 -7.6875 2.00000
128 -7.6534 2.00000
129 -7.6121 2.00000
130 -7.5550 2.00000
131 -7.5459 2.00000
132 -7.4896 2.00000
133 -7.4785 2.00000
134 -7.4548 2.00000
135 -7.4255 2.00000
136 -7.3755 2.00000
137 -7.2806 2.00000
138 -7.2540 2.00000
139 -7.1481 2.00000
140 -7.0746 2.00000
141 -6.9699 2.00000
142 -6.6947 2.00000
143 -6.2771 2.00000
144 -6.0446 2.00000
145 -5.9768 2.00000
146 -5.8313 2.00000
147 -5.7751 2.00000
148 -5.7514 2.00000
149 -5.7004 2.00000
150 -5.6699 2.00000
151 -5.6452 2.00000
152 -5.6306 2.00000
153 -5.5775 2.00000
154 -5.5473 2.00000
155 -5.5123 2.00000
156 -5.4850 2.00000
157 -5.4707 2.00000
158 -5.4532 2.00000
159 -5.4195 2.00000
160 -5.4053 2.00000
161 -5.3949 2.00000
162 -5.3734 2.00000
163 -5.3606 2.00000
164 -5.3283 2.00000
165 -5.2676 2.00000
166 -5.2476 2.00000
167 -5.2185 2.00000
168 -5.1923 2.00000
169 -5.1159 2.00000
170 -5.0756 2.00000
171 -5.0594 2.00000
172 -5.0461 2.00000
173 -5.0290 2.00000
174 -5.0092 2.00000
175 -4.9899 2.00000
176 -4.9540 2.00000
177 -4.9322 2.00000
178 -4.9085 2.00000
179 -4.8830 2.00000
180 -4.8613 2.00000
181 -4.8412 2.00000
182 -4.8389 2.00000
183 -4.8259 2.00000
184 -4.8070 2.00000
185 -4.7517 2.00000
186 -4.7400 2.00000
187 -4.7139 2.00000
188 -4.7095 2.00000
189 -4.6965 2.00000
190 -4.6905 2.00000
191 -4.6541 2.00000
192 -4.6165 2.00000
193 -4.5943 2.00000
194 -4.5898 2.00000
195 -4.5456 2.00000
196 -4.5154 2.00000
197 -4.5057 2.00000
198 -4.4735 2.00000
199 -4.4527 2.00000
200 -4.4435 2.00000
201 -4.4089 2.00000
202 -4.4055 2.00000
203 -4.3584 2.00000
204 -4.3482 2.00000
205 -4.3270 2.00000
206 -4.3050 2.00000
207 -4.2921 2.00000
208 -4.2682 2.00000
209 -4.2568 2.00000
210 -4.2256 2.00000
211 -4.2053 2.00000
212 -4.1694 2.00000
213 -4.1402 2.00000
214 -4.1167 2.00000
215 -4.0848 2.00000
216 -4.0723 2.00000
217 -4.0307 2.00000
218 -3.9866 2.00000
219 -3.9764 2.00000
220 -3.9563 2.00000
221 -3.9215 2.00000
222 -3.9101 2.00000
223 -3.8752 2.00000
224 -3.8692 2.00000
225 -3.8571 2.00000
226 -3.8356 2.00000
227 -3.8192 2.00000
228 -3.7947 2.00000
229 -3.7544 2.00000
230 -3.7437 2.00000
231 -3.7175 2.00000
232 -3.7024 2.00000
233 -3.6858 2.00000
234 -3.6644 2.00000
235 -3.6179 2.00000
236 -3.6138 2.00000
237 -3.5835 2.00000
238 -3.5693 2.00000
239 -3.5580 2.00000
240 -3.5037 2.00000
241 -3.4821 2.00000
242 -3.4729 2.00000
243 -3.4461 2.00000
244 -3.4364 2.00000
245 -3.4009 2.00000
246 -3.3967 2.00000
247 -3.3550 2.00000
248 -3.3395 2.00000
249 -3.3150 2.00000
250 -3.2945 2.00000
251 -3.2689 2.00000
252 -3.2484 2.00000
253 -3.2365 2.00000
254 -3.2045 2.00000
255 -3.1926 2.00000
256 -3.1703 2.00000
257 -3.1471 2.00000
258 -3.1268 2.00000
259 -3.0987 2.00000
260 -3.0904 2.00000
261 -3.0840 2.00000
262 -3.0612 2.00000
263 -3.0364 2.00000
264 -3.0119 2.00000
265 -3.0021 2.00000
266 -2.9775 2.00000
267 -2.9719 2.00000
268 -2.9484 2.00000
269 -2.8791 2.00000
270 -2.8495 2.00000
271 -2.8137 2.00000
272 -2.7546 2.00000
273 -2.7236 2.00000
274 -2.6969 2.00000
275 -2.6602 2.00000
276 -2.5584 2.00000
277 -2.5011 2.00000
278 -2.4674 2.00000
279 -2.4231 2.00000
280 -1.2644 1.99992
281 2.5382 -0.00000
282 3.1359 -0.00000
283 3.6260 -0.00000
284 4.0363 -0.00000
285 4.3598 0.00000
286 4.4696 0.00000
287 4.5011 0.00000
288 4.5614 0.00000
289 4.6203 0.00000
290 4.8295 0.00000
291 4.8383 0.00000
292 5.1351 0.00000
293 5.1538 0.00000
294 5.1847 0.00000
295 5.2353 0.00000
296 5.2819 0.00000
297 5.3541 0.00000
298 5.3861 0.00000
299 5.4572 0.00000
300 5.4868 0.00000
301 5.5977 0.00000
302 5.6340 0.00000
303 5.7124 0.00000
304 5.7271 0.00000
305 5.8517 0.00000
306 5.9073 0.00000
307 5.9973 0.00000
308 6.0135 0.00000
309 6.0812 0.00000
310 6.1332 0.00000
311 6.1910 0.00000
312 6.2173 0.00000
313 6.2409 0.00000
314 6.2636 0.00000
315 6.3259 0.00000
316 6.3468 0.00000
317 6.3583 0.00000
318 6.4071 0.00000
319 6.4506 0.00000
320 6.5082 0.00000
321 6.5473 0.00000
322 6.5581 0.00000
323 6.5777 0.00000
324 6.5946 0.00000
325 6.6259 0.00000
326 6.6541 0.00000
327 6.6677 0.00000
328 6.7368 0.00000
329 6.7637 0.00000
330 6.7982 0.00000
331 6.8144 0.00000
332 6.8363 0.00000
333 6.8476 0.00000
334 6.8767 0.00000
335 6.8874 0.00000
336 6.9280 0.00000
337 6.9790 0.00000
338 7.0197 0.00000
339 7.0338 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4565 2.00000
2 -21.9671 2.00000
3 -21.8167 2.00000
4 -21.7313 2.00000
5 -21.7075 2.00000
6 -21.6198 2.00000
7 -21.5588 2.00000
8 -21.5212 2.00000
9 -21.4421 2.00000
10 -21.3969 2.00000
11 -21.3689 2.00000
12 -21.3264 2.00000
13 -21.3066 2.00000
14 -21.2909 2.00000
15 -21.2631 2.00000
16 -21.2470 2.00000
17 -21.2145 2.00000
18 -21.1908 2.00000
19 -20.9950 2.00000
20 -20.9777 2.00000
21 -20.8710 2.00000
22 -20.8337 2.00000
23 -20.8278 2.00000
24 -20.7843 2.00000
25 -20.7206 2.00000
26 -20.6892 2.00000
27 -20.6646 2.00000
28 -20.6156 2.00000
29 -20.6010 2.00000
30 -20.5515 2.00000
31 -20.4796 2.00000
32 -20.4514 2.00000
33 -20.4304 2.00000
34 -20.3834 2.00000
35 -20.3286 2.00000
36 -20.3105 2.00000
37 -20.2563 2.00000
38 -20.2397 2.00000
39 -20.2238 2.00000
40 -20.2033 2.00000
41 -20.1859 2.00000
42 -20.1497 2.00000
43 -20.1182 2.00000
44 -20.0922 2.00000
45 -20.0500 2.00000
46 -20.0299 2.00000
47 -20.0239 2.00000
48 -20.0030 2.00000
49 -19.9836 2.00000
50 -19.9799 2.00000
51 -19.9438 2.00000
52 -19.9287 2.00000
53 -19.8908 2.00000
54 -19.8815 2.00000
55 -19.8632 2.00000
56 -19.8288 2.00000
57 -19.8195 2.00000
58 -19.7764 2.00000
59 -19.7634 2.00000
60 -19.7518 2.00000
61 -19.7427 2.00000
62 -19.7364 2.00000
63 -19.7279 2.00000
64 -19.7056 2.00000
65 -19.6676 2.00000
66 -19.6472 2.00000
67 -19.5650 2.00000
68 -19.5425 2.00000
69 -19.5194 2.00000
70 -19.2506 2.00000
71 -11.5235 2.00000
72 -11.3990 2.00000
73 -11.2283 2.00000
74 -11.0850 2.00000
75 -11.0029 2.00000
76 -10.9164 2.00000
77 -10.7139 2.00000
78 -10.6685 2.00000
79 -10.6154 2.00000
80 -10.5895 2.00000
81 -10.5802 2.00000
82 -10.5203 2.00000
83 -10.4316 2.00000
84 -10.3646 2.00000
85 -10.0536 2.00000
86 -9.9647 2.00000
87 -9.8853 2.00000
88 -9.7910 2.00000
89 -9.6585 2.00000
90 -9.3483 2.00000
91 -9.2875 2.00000
92 -9.2274 2.00000
93 -9.1920 2.00000
94 -9.1710 2.00000
95 -9.1657 2.00000
96 -9.1249 2.00000
97 -9.0897 2.00000
98 -8.9699 2.00000
99 -8.8325 2.00000
100 -8.7857 2.00000
101 -8.7419 2.00000
102 -8.6778 2.00000
103 -8.6365 2.00000
104 -8.5570 2.00000
105 -8.4891 2.00000
106 -8.3731 2.00000
107 -8.2766 2.00000
108 -8.2649 2.00000
109 -8.1635 2.00000
110 -8.1246 2.00000
111 -8.0908 2.00000
112 -8.0431 2.00000
113 -8.0312 2.00000
114 -8.0192 2.00000
115 -7.9989 2.00000
116 -7.9722 2.00000
117 -7.9271 2.00000
118 -7.9163 2.00000
119 -7.8794 2.00000
120 -7.8643 2.00000
121 -7.8397 2.00000
122 -7.8190 2.00000
123 -7.7906 2.00000
124 -7.7529 2.00000
125 -7.7377 2.00000
126 -7.7302 2.00000
127 -7.7071 2.00000
128 -7.6714 2.00000
129 -7.6531 2.00000
130 -7.5839 2.00000
131 -7.5703 2.00000
132 -7.5143 2.00000
133 -7.4654 2.00000
134 -7.4600 2.00000
135 -7.4353 2.00000
136 -7.4159 2.00000
137 -7.3359 2.00000
138 -7.1991 2.00000
139 -7.1378 2.00000
140 -7.0741 2.00000
141 -6.9578 2.00000
142 -6.7356 2.00000
143 -6.2025 2.00000
144 -6.0613 2.00000
145 -5.9582 2.00000
146 -5.8592 2.00000
147 -5.7904 2.00000
148 -5.7264 2.00000
149 -5.7034 2.00000
150 -5.6995 2.00000
151 -5.6678 2.00000
152 -5.6337 2.00000
153 -5.5777 2.00000
154 -5.5571 2.00000
155 -5.5222 2.00000
156 -5.4867 2.00000
157 -5.4589 2.00000
158 -5.3936 2.00000
159 -5.3710 2.00000
160 -5.3610 2.00000
161 -5.3431 2.00000
162 -5.3344 2.00000
163 -5.3050 2.00000
164 -5.2618 2.00000
165 -5.2552 2.00000
166 -5.2220 2.00000
167 -5.2000 2.00000
168 -5.1846 2.00000
169 -5.1482 2.00000
170 -5.1349 2.00000
171 -5.1311 2.00000
172 -5.0786 2.00000
173 -5.0677 2.00000
174 -5.0545 2.00000
175 -5.0177 2.00000
176 -5.0044 2.00000
177 -4.9864 2.00000
178 -4.9711 2.00000
179 -4.9272 2.00000
180 -4.8855 2.00000
181 -4.8650 2.00000
182 -4.8501 2.00000
183 -4.8255 2.00000
184 -4.7800 2.00000
185 -4.7702 2.00000
186 -4.7462 2.00000
187 -4.6960 2.00000
188 -4.6884 2.00000
189 -4.6641 2.00000
190 -4.6349 2.00000
191 -4.6174 2.00000
192 -4.5894 2.00000
193 -4.5481 2.00000
194 -4.5265 2.00000
195 -4.5192 2.00000
196 -4.5027 2.00000
197 -4.4873 2.00000
198 -4.4785 2.00000
199 -4.4572 2.00000
200 -4.4371 2.00000
201 -4.4006 2.00000
202 -4.3753 2.00000
203 -4.3669 2.00000
204 -4.3504 2.00000
205 -4.3196 2.00000
206 -4.3026 2.00000
207 -4.2772 2.00000
208 -4.2451 2.00000
209 -4.2405 2.00000
210 -4.2293 2.00000
211 -4.1731 2.00000
212 -4.1648 2.00000
213 -4.1440 2.00000
214 -4.1212 2.00000
215 -4.0982 2.00000
216 -4.0785 2.00000
217 -4.0729 2.00000
218 -4.0635 2.00000
219 -3.9830 2.00000
220 -3.9613 2.00000
221 -3.9192 2.00000
222 -3.8834 2.00000
223 -3.8757 2.00000
224 -3.8634 2.00000
225 -3.8490 2.00000
226 -3.8310 2.00000
227 -3.8238 2.00000
228 -3.8197 2.00000
229 -3.8005 2.00000
230 -3.7501 2.00000
231 -3.7416 2.00000
232 -3.7214 2.00000
233 -3.6907 2.00000
234 -3.6835 2.00000
235 -3.6656 2.00000
236 -3.6316 2.00000
237 -3.6095 2.00000
238 -3.5753 2.00000
239 -3.5522 2.00000
240 -3.5409 2.00000
241 -3.4998 2.00000
242 -3.4524 2.00000
243 -3.4457 2.00000
244 -3.3995 2.00000
245 -3.3900 2.00000
246 -3.3544 2.00000
247 -3.3412 2.00000
248 -3.3312 2.00000
249 -3.2990 2.00000
250 -3.2888 2.00000
251 -3.2786 2.00000
252 -3.2662 2.00000
253 -3.2257 2.00000
254 -3.2059 2.00000
255 -3.1829 2.00000
256 -3.1432 2.00000
257 -3.1376 2.00000
258 -3.1101 2.00000
259 -3.0993 2.00000
260 -3.0844 2.00000
261 -3.0735 2.00000
262 -3.0582 2.00000
263 -3.0318 2.00000
264 -3.0077 2.00000
265 -2.9961 2.00000
266 -2.9874 2.00000
267 -2.9651 2.00000
268 -2.9298 2.00000
269 -2.8857 2.00000
270 -2.8842 2.00000
271 -2.8138 2.00000
272 -2.7947 2.00000
273 -2.7376 2.00000
274 -2.6615 2.00000
275 -2.6305 2.00000
276 -2.5832 2.00000
277 -2.5124 2.00000
278 -2.4744 2.00000
279 -2.4635 2.00000
280 -1.2642 1.99951
281 2.8212 -0.00000
282 3.5703 -0.00000
283 3.6638 -0.00000
284 3.7359 -0.00000
285 3.9776 -0.00000
286 4.1864 -0.00000
287 4.3410 0.00000
288 4.7418 0.00000
289 4.7559 0.00000
290 4.7680 0.00000
291 4.8333 0.00000
292 4.8736 0.00000
293 4.9147 0.00000
294 5.1068 0.00000
295 5.1701 0.00000
296 5.3191 0.00000
297 5.3874 0.00000
298 5.4556 0.00000
299 5.5407 0.00000
300 5.6203 0.00000
301 5.6720 0.00000
302 5.7365 0.00000
303 5.7664 0.00000
304 5.7986 0.00000
305 5.8206 0.00000
306 5.8964 0.00000
307 5.9813 0.00000
308 6.0612 0.00000
309 6.1026 0.00000
310 6.1286 0.00000
311 6.1502 0.00000
312 6.1781 0.00000
313 6.2442 0.00000
314 6.2960 0.00000
315 6.3089 0.00000
316 6.3775 0.00000
317 6.4040 0.00000
318 6.4383 0.00000
319 6.5121 0.00000
320 6.5303 0.00000
321 6.5469 0.00000
322 6.5880 0.00000
323 6.6189 0.00000
324 6.6512 0.00000
325 6.6643 0.00000
326 6.6988 0.00000
327 6.7358 0.00000
328 6.7555 0.00000
329 6.7815 0.00000
330 6.8152 0.00000
331 6.8253 0.00000
332 6.8457 0.00000
333 6.8590 0.00000
334 6.8962 0.00000
335 6.9241 0.00000
336 6.9442 0.00000
337 6.9456 0.00000
338 6.9967 0.00000
339 7.0595 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.4613 2.00000
2 -21.9044 2.00000
3 -21.8518 2.00000
4 -21.7693 2.00000
5 -21.7292 2.00000
6 -21.5798 2.00000
7 -21.5592 2.00000
8 -21.5069 2.00000
9 -21.4757 2.00000
10 -21.3751 2.00000
11 -21.3713 2.00000
12 -21.3486 2.00000
13 -21.3141 2.00000
14 -21.2955 2.00000
15 -21.2608 2.00000
16 -21.2287 2.00000
17 -21.2031 2.00000
18 -21.1197 2.00000
19 -21.0247 2.00000
20 -20.9893 2.00000
21 -20.9085 2.00000
22 -20.8797 2.00000
23 -20.8061 2.00000
24 -20.7762 2.00000
25 -20.7449 2.00000
26 -20.6997 2.00000
27 -20.6526 2.00000
28 -20.6047 2.00000
29 -20.5798 2.00000
30 -20.5425 2.00000
31 -20.4975 2.00000
32 -20.4770 2.00000
33 -20.4249 2.00000
34 -20.3770 2.00000
35 -20.3393 2.00000
36 -20.2886 2.00000
37 -20.2561 2.00000
38 -20.2396 2.00000
39 -20.2348 2.00000
40 -20.2118 2.00000
41 -20.1957 2.00000
42 -20.1423 2.00000
43 -20.1053 2.00000
44 -20.0649 2.00000
45 -20.0541 2.00000
46 -20.0404 2.00000
47 -20.0157 2.00000
48 -19.9866 2.00000
49 -19.9598 2.00000
50 -19.9544 2.00000
51 -19.9152 2.00000
52 -19.9046 2.00000
53 -19.8938 2.00000
54 -19.8780 2.00000
55 -19.8577 2.00000
56 -19.8529 2.00000
57 -19.8345 2.00000
58 -19.7944 2.00000
59 -19.7843 2.00000
60 -19.7749 2.00000
61 -19.7718 2.00000
62 -19.7516 2.00000
63 -19.6887 2.00000
64 -19.6651 2.00000
65 -19.6484 2.00000
66 -19.6262 2.00000
67 -19.6168 2.00000
68 -19.5881 2.00000
69 -19.5084 2.00000
70 -19.2507 2.00000
71 -11.5560 2.00000
72 -11.4501 2.00000
73 -11.2276 2.00000
74 -11.0623 2.00000
75 -10.8953 2.00000
76 -10.8803 2.00000
77 -10.7744 2.00000
78 -10.6799 2.00000
79 -10.6104 2.00000
80 -10.5351 2.00000
81 -10.5259 2.00000
82 -10.5103 2.00000
83 -10.4833 2.00000
84 -10.4622 2.00000
85 -10.0053 2.00000
86 -9.9460 2.00000
87 -9.9166 2.00000
88 -9.8783 2.00000
89 -9.4471 2.00000
90 -9.3577 2.00000
91 -9.3471 2.00000
92 -9.2814 2.00000
93 -9.2255 2.00000
94 -9.1949 2.00000
95 -9.1351 2.00000
96 -9.1199 2.00000
97 -9.1017 2.00000
98 -8.9196 2.00000
99 -8.8849 2.00000
100 -8.7496 2.00000
101 -8.6285 2.00000
102 -8.5742 2.00000
103 -8.4970 2.00000
104 -8.4726 2.00000
105 -8.4279 2.00000
106 -8.3990 2.00000
107 -8.3899 2.00000
108 -8.3700 2.00000
109 -8.3150 2.00000
110 -8.2394 2.00000
111 -8.1857 2.00000
112 -8.1455 2.00000
113 -8.0820 2.00000
114 -8.0294 2.00000
115 -7.9856 2.00000
116 -7.9542 2.00000
117 -7.9314 2.00000
118 -7.8904 2.00000
119 -7.8594 2.00000
120 -7.8472 2.00000
121 -7.8334 2.00000
122 -7.8004 2.00000
123 -7.7775 2.00000
124 -7.7575 2.00000
125 -7.7351 2.00000
126 -7.7249 2.00000
127 -7.6894 2.00000
128 -7.6557 2.00000
129 -7.6240 2.00000
130 -7.6141 2.00000
131 -7.5944 2.00000
132 -7.5220 2.00000
133 -7.4996 2.00000
134 -7.4599 2.00000
135 -7.3901 2.00000
136 -7.3740 2.00000
137 -7.3563 2.00000
138 -7.2539 2.00000
139 -7.1427 2.00000
140 -7.0738 2.00000
141 -6.9808 2.00000
142 -6.6871 2.00000
143 -6.2315 2.00000
144 -6.0507 2.00000
145 -5.9949 2.00000
146 -5.8890 2.00000
147 -5.7877 2.00000
148 -5.6974 2.00000
149 -5.6567 2.00000
150 -5.6158 2.00000
151 -5.6096 2.00000
152 -5.5907 2.00000
153 -5.5552 2.00000
154 -5.5438 2.00000
155 -5.5157 2.00000
156 -5.4920 2.00000
157 -5.4626 2.00000
158 -5.4277 2.00000
159 -5.4127 2.00000
160 -5.3981 2.00000
161 -5.3665 2.00000
162 -5.3366 2.00000
163 -5.3127 2.00000
164 -5.2662 2.00000
165 -5.2228 2.00000
166 -5.1955 2.00000
167 -5.1835 2.00000
168 -5.1614 2.00000
169 -5.1478 2.00000
170 -5.1146 2.00000
171 -5.0911 2.00000
172 -5.0735 2.00000
173 -5.0498 2.00000
174 -5.0271 2.00000
175 -5.0053 2.00000
176 -4.9764 2.00000
177 -4.9491 2.00000
178 -4.9379 2.00000
179 -4.9172 2.00000
180 -4.8669 2.00000
181 -4.8573 2.00000
182 -4.8214 2.00000
183 -4.8088 2.00000
184 -4.7907 2.00000
185 -4.7718 2.00000
186 -4.7562 2.00000
187 -4.7379 2.00000
188 -4.7222 2.00000
189 -4.6956 2.00000
190 -4.6839 2.00000
191 -4.6502 2.00000
192 -4.6480 2.00000
193 -4.6063 2.00000
194 -4.5834 2.00000
195 -4.5641 2.00000
196 -4.5282 2.00000
197 -4.5049 2.00000
198 -4.4814 2.00000
199 -4.4561 2.00000
200 -4.4186 2.00000
201 -4.3884 2.00000
202 -4.3682 2.00000
203 -4.3475 2.00000
204 -4.3361 2.00000
205 -4.3021 2.00000
206 -4.2743 2.00000
207 -4.2470 2.00000
208 -4.2269 2.00000
209 -4.2092 2.00000
210 -4.1785 2.00000
211 -4.1590 2.00000
212 -4.1380 2.00000
213 -4.1352 2.00000
214 -4.1077 2.00000
215 -4.0818 2.00000
216 -4.0642 2.00000
217 -4.0460 2.00000
218 -4.0202 2.00000
219 -4.0086 2.00000
220 -3.9944 2.00000
221 -3.9878 2.00000
222 -3.9407 2.00000
223 -3.9386 2.00000
224 -3.9316 2.00000
225 -3.8972 2.00000
226 -3.8677 2.00000
227 -3.8383 2.00000
228 -3.8071 2.00000
229 -3.7675 2.00000
230 -3.7346 2.00000
231 -3.7134 2.00000
232 -3.6983 2.00000
233 -3.6950 2.00000
234 -3.6675 2.00000
235 -3.6369 2.00000
236 -3.6081 2.00000
237 -3.6063 2.00000
238 -3.5956 2.00000
239 -3.5233 2.00000
240 -3.4886 2.00000
241 -3.4743 2.00000
242 -3.4537 2.00000
243 -3.4303 2.00000
244 -3.4208 2.00000
245 -3.4133 2.00000
246 -3.3412 2.00000
247 -3.3336 2.00000
248 -3.3299 2.00000
249 -3.3128 2.00000
250 -3.2789 2.00000
251 -3.2656 2.00000
252 -3.2479 2.00000
253 -3.2252 2.00000
254 -3.2159 2.00000
255 -3.1960 2.00000
256 -3.1860 2.00000
257 -3.1510 2.00000
258 -3.1379 2.00000
259 -3.1215 2.00000
260 -3.1030 2.00000
261 -3.0807 2.00000
262 -3.0756 2.00000
263 -3.0464 2.00000
264 -3.0010 2.00000
265 -2.9858 2.00000
266 -2.9539 2.00000
267 -2.9531 2.00000
268 -2.9243 2.00000
269 -2.9107 2.00000
270 -2.8820 2.00000
271 -2.8711 2.00000
272 -2.7753 2.00000
273 -2.7186 2.00000
274 -2.6773 2.00000
275 -2.6210 2.00000
276 -2.6104 2.00000
277 -2.4966 2.00000
278 -2.4787 2.00000
279 -2.4449 2.00000
280 -1.2647 2.00065
281 3.0089 -0.00000
282 3.2969 -0.00000
283 3.6259 -0.00000
284 3.6748 -0.00000
285 4.0732 -0.00000
286 4.1042 -0.00000
287 4.4338 0.00000
288 4.6723 0.00000
289 4.7636 0.00000
290 4.7775 0.00000
291 4.8222 0.00000
292 4.8329 0.00000
293 5.0525 0.00000
294 5.1569 0.00000
295 5.2764 0.00000
296 5.3046 0.00000
297 5.3841 0.00000
298 5.4887 0.00000
299 5.5369 0.00000
300 5.5840 0.00000
301 5.6482 0.00000
302 5.6590 0.00000
303 5.7437 0.00000
304 5.8009 0.00000
305 5.8754 0.00000
306 5.8995 0.00000
307 5.9268 0.00000
308 5.9879 0.00000
309 6.0233 0.00000
310 6.1044 0.00000
311 6.1824 0.00000
312 6.2586 0.00000
313 6.2851 0.00000
314 6.2971 0.00000
315 6.3841 0.00000
316 6.3982 0.00000
317 6.4199 0.00000
318 6.4489 0.00000
319 6.4663 0.00000
320 6.4931 0.00000
321 6.5250 0.00000
322 6.5293 0.00000
323 6.6069 0.00000
324 6.6340 0.00000
325 6.6564 0.00000
326 6.6800 0.00000
327 6.7222 0.00000
328 6.7543 0.00000
329 6.7740 0.00000
330 6.7847 0.00000
331 6.7989 0.00000
332 6.8344 0.00000
333 6.8457 0.00000
334 6.9235 0.00000
335 6.9339 0.00000
336 6.9829 0.00000
337 6.9885 0.00000
338 7.0280 0.00000
339 7.0773 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.4453 2.00000
2 -21.9379 2.00000
3 -21.8277 2.00000
4 -21.7417 2.00000
5 -21.6798 2.00000
6 -21.6582 2.00000
7 -21.5722 2.00000
8 -21.5097 2.00000
9 -21.4818 2.00000
10 -21.4480 2.00000
11 -21.3957 2.00000
12 -21.3733 2.00000
13 -21.3103 2.00000
14 -21.2919 2.00000
15 -21.2272 2.00000
16 -21.1840 2.00000
17 -21.1510 2.00000
18 -21.1079 2.00000
19 -21.0787 2.00000
20 -20.9783 2.00000
21 -20.9503 2.00000
22 -20.9185 2.00000
23 -20.8213 2.00000
24 -20.7836 2.00000
25 -20.7288 2.00000
26 -20.6814 2.00000
27 -20.6483 2.00000
28 -20.5770 2.00000
29 -20.5282 2.00000
30 -20.4976 2.00000
31 -20.4702 2.00000
32 -20.4344 2.00000
33 -20.4149 2.00000
34 -20.3917 2.00000
35 -20.3714 2.00000
36 -20.3285 2.00000
37 -20.2576 2.00000
38 -20.2218 2.00000
39 -20.1898 2.00000
40 -20.1506 2.00000
41 -20.1203 2.00000
42 -20.1145 2.00000
43 -20.0977 2.00000
44 -20.0834 2.00000
45 -20.0693 2.00000
46 -20.0645 2.00000
47 -20.0350 2.00000
48 -20.0183 2.00000
49 -19.9897 2.00000
50 -19.9643 2.00000
51 -19.9496 2.00000
52 -19.9288 2.00000
53 -19.8915 2.00000
54 -19.8792 2.00000
55 -19.8613 2.00000
56 -19.8466 2.00000
57 -19.8377 2.00000
58 -19.7995 2.00000
59 -19.7839 2.00000
60 -19.7689 2.00000
61 -19.7573 2.00000
62 -19.7461 2.00000
63 -19.7417 2.00000
64 -19.7247 2.00000
65 -19.6350 2.00000
66 -19.6171 2.00000
67 -19.6105 2.00000
68 -19.5862 2.00000
69 -19.5074 2.00000
70 -19.2506 2.00000
71 -11.4093 2.00000
72 -11.2307 2.00000
73 -11.1711 2.00000
74 -11.1078 2.00000
75 -11.0775 2.00000
76 -10.9011 2.00000
77 -10.8554 2.00000
78 -10.8345 2.00000
79 -10.7702 2.00000
80 -10.7067 2.00000
81 -10.5149 2.00000
82 -10.4360 2.00000
83 -10.3364 2.00000
84 -10.3018 2.00000
85 -10.0322 2.00000
86 -9.9922 2.00000
87 -9.8637 2.00000
88 -9.7329 2.00000
89 -9.5522 2.00000
90 -9.4760 2.00000
91 -9.4549 2.00000
92 -9.2865 2.00000
93 -9.2484 2.00000
94 -9.1405 2.00000
95 -9.1015 2.00000
96 -9.0072 2.00000
97 -8.9344 2.00000
98 -8.8539 2.00000
99 -8.8022 2.00000
100 -8.7717 2.00000
101 -8.7228 2.00000
102 -8.7061 2.00000
103 -8.6375 2.00000
104 -8.4880 2.00000
105 -8.4466 2.00000
106 -8.4241 2.00000
107 -8.3574 2.00000
108 -8.3484 2.00000
109 -8.3205 2.00000
110 -8.2409 2.00000
111 -8.1627 2.00000
112 -8.0874 2.00000
113 -7.9996 2.00000
114 -7.9951 2.00000
115 -7.9710 2.00000
116 -7.9506 2.00000
117 -7.9284 2.00000
118 -7.9187 2.00000
119 -7.8846 2.00000
120 -7.8573 2.00000
121 -7.8281 2.00000
122 -7.8172 2.00000
123 -7.7852 2.00000
124 -7.7742 2.00000
125 -7.7406 2.00000
126 -7.7040 2.00000
127 -7.6891 2.00000
128 -7.6570 2.00000
129 -7.6455 2.00000
130 -7.6207 2.00000
131 -7.6033 2.00000
132 -7.5165 2.00000
133 -7.5090 2.00000
134 -7.4552 2.00000
135 -7.4289 2.00000
136 -7.3960 2.00000
137 -7.3828 2.00000
138 -7.1712 2.00000
139 -7.1629 2.00000
140 -7.0733 2.00000
141 -6.9741 2.00000
142 -6.7345 2.00000
143 -6.1530 2.00000
144 -6.0563 2.00000
145 -5.9559 2.00000
146 -5.8624 2.00000
147 -5.7767 2.00000
148 -5.7585 2.00000
149 -5.6823 2.00000
150 -5.6246 2.00000
151 -5.6091 2.00000
152 -5.5765 2.00000
153 -5.5691 2.00000
154 -5.5303 2.00000
155 -5.5224 2.00000
156 -5.5101 2.00000
157 -5.4497 2.00000
158 -5.4270 2.00000
159 -5.3844 2.00000
160 -5.3472 2.00000
161 -5.3189 2.00000
162 -5.3166 2.00000
163 -5.2996 2.00000
164 -5.2627 2.00000
165 -5.2496 2.00000
166 -5.2363 2.00000
167 -5.2081 2.00000
168 -5.1859 2.00000
169 -5.1742 2.00000
170 -5.1418 2.00000
171 -5.1214 2.00000
172 -5.0936 2.00000
173 -5.0602 2.00000
174 -5.0217 2.00000
175 -5.0074 2.00000
176 -4.9457 2.00000
177 -4.9309 2.00000
178 -4.9193 2.00000
179 -4.8874 2.00000
180 -4.8662 2.00000
181 -4.8557 2.00000
182 -4.8374 2.00000
183 -4.8242 2.00000
184 -4.8154 2.00000
185 -4.7758 2.00000
186 -4.7671 2.00000
187 -4.7486 2.00000
188 -4.7317 2.00000
189 -4.6924 2.00000
190 -4.6703 2.00000
191 -4.6626 2.00000
192 -4.6329 2.00000
193 -4.5924 2.00000
194 -4.5706 2.00000
195 -4.5408 2.00000
196 -4.4859 2.00000
197 -4.4633 2.00000
198 -4.4541 2.00000
199 -4.4243 2.00000
200 -4.4091 2.00000
201 -4.3820 2.00000
202 -4.3566 2.00000
203 -4.3471 2.00000
204 -4.3134 2.00000
205 -4.2805 2.00000
206 -4.2729 2.00000
207 -4.2383 2.00000
208 -4.2200 2.00000
209 -4.2045 2.00000
210 -4.2027 2.00000
211 -4.1972 2.00000
212 -4.1623 2.00000
213 -4.1559 2.00000
214 -4.1481 2.00000
215 -4.1158 2.00000
216 -4.0661 2.00000
217 -4.0436 2.00000
218 -4.0174 2.00000
219 -3.9847 2.00000
220 -3.9708 2.00000
221 -3.9566 2.00000
222 -3.9402 2.00000
223 -3.9141 2.00000
224 -3.9082 2.00000
225 -3.8776 2.00000
226 -3.8675 2.00000
227 -3.8264 2.00000
228 -3.8228 2.00000
229 -3.7883 2.00000
230 -3.7824 2.00000
231 -3.7402 2.00000
232 -3.7275 2.00000
233 -3.7139 2.00000
234 -3.6898 2.00000
235 -3.6757 2.00000
236 -3.6451 2.00000
237 -3.6125 2.00000
238 -3.5828 2.00000
239 -3.5647 2.00000
240 -3.5319 2.00000
241 -3.5161 2.00000
242 -3.4905 2.00000
243 -3.4265 2.00000
244 -3.3973 2.00000
245 -3.3917 2.00000
246 -3.3426 2.00000
247 -3.3317 2.00000
248 -3.3055 2.00000
249 -3.2849 2.00000
250 -3.2543 2.00000
251 -3.2458 2.00000
252 -3.2369 2.00000
253 -3.2097 2.00000
254 -3.1960 2.00000
255 -3.1872 2.00000
256 -3.1565 2.00000
257 -3.1419 2.00000
258 -3.1259 2.00000
259 -3.1159 2.00000
260 -3.0808 2.00000
261 -3.0670 2.00000
262 -3.0601 2.00000
263 -3.0414 2.00000
264 -3.0041 2.00000
265 -2.9957 2.00000
266 -2.9685 2.00000
267 -2.9413 2.00000
268 -2.9346 2.00000
269 -2.9001 2.00000
270 -2.8881 2.00000
271 -2.8813 2.00000
272 -2.8082 2.00000
273 -2.7337 2.00000
274 -2.7222 2.00000
275 -2.5717 2.00000
276 -2.5548 2.00000
277 -2.5346 2.00000
278 -2.5033 2.00000
279 -2.4961 2.00000
280 -1.2644 1.99992
281 3.2236 -0.00000
282 3.5382 -0.00000
283 4.0180 -0.00000
284 4.0582 -0.00000
285 4.0906 -0.00000
286 4.1134 -0.00000
287 4.1482 -0.00000
288 4.2087 -0.00000
289 4.4118 0.00000
290 4.4805 0.00000
291 4.6549 0.00000
292 4.6988 0.00000
293 4.8322 0.00000
294 4.9922 0.00000
295 5.0991 0.00000
296 5.2214 0.00000
297 5.3168 0.00000
298 5.3843 0.00000
299 5.4910 0.00000
300 5.6347 0.00000
301 5.6459 0.00000
302 5.6712 0.00000
303 5.7205 0.00000
304 5.8484 0.00000
305 5.9770 0.00000
306 6.0042 0.00000
307 6.1102 0.00000
308 6.1233 0.00000
309 6.1870 0.00000
310 6.2558 0.00000
311 6.2608 0.00000
312 6.3161 0.00000
313 6.3455 0.00000
314 6.3602 0.00000
315 6.3944 0.00000
316 6.4585 0.00000
317 6.4765 0.00000
318 6.5077 0.00000
319 6.5388 0.00000
320 6.5560 0.00000
321 6.5700 0.00000
322 6.6316 0.00000
323 6.6743 0.00000
324 6.7054 0.00000
325 6.7218 0.00000
326 6.7541 0.00000
327 6.7681 0.00000
328 6.7746 0.00000
329 6.8131 0.00000
330 6.8546 0.00000
331 6.8819 0.00000
332 6.8979 0.00000
333 6.9046 0.00000
334 6.9283 0.00000
335 6.9568 0.00000
336 6.9733 0.00000
337 6.9886 0.00000
338 6.9946 0.00000
339 7.0869 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
19.213 26.810 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.810 37.418 -0.003 -0.000 -0.002 -0.006 -0.001 -0.003
-0.002 -0.003 4.284 -0.000 0.000 7.989 -0.000 0.000
-0.000 -0.000 -0.000 4.284 -0.000 -0.000 7.989 -0.000
-0.001 -0.002 0.000 -0.000 4.284 0.000 -0.000 7.989
-0.004 -0.006 7.989 -0.000 0.000 14.910 -0.001 0.000
-0.000 -0.001 -0.000 7.989 -0.000 -0.001 14.909 -0.001
-0.002 -0.003 0.000 -0.000 7.989 0.000 -0.001 14.909
total augmentation occupancy for first ion, spin component: 1
13.354 -7.076 0.198 0.019 0.074 -0.081 -0.009 -0.033
-7.076 3.881 -0.116 -0.013 -0.041 0.046 0.006 0.019
0.198 -0.116 5.977 0.058 -0.119 -1.968 -0.014 0.046
0.019 -0.013 0.058 6.440 0.023 -0.014 -2.147 -0.009
0.074 -0.041 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.081 0.046 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.009 0.006 -0.014 -2.147 -0.010 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.665
------------------------ 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 57795.29668 57713.26264-69373.76694 -93.05934 454.67405 -185.60580
Hartree 67720.03530 67404.98445-57069.92845 -6.10202 478.06396 -124.21904
E(xc) -2611.06193 -2609.60220 -2611.19704 0.58420 -0.12631 -0.39814
Local ************************118539.75660 104.17246 -952.10156 278.99570
n-local -799.93427 -794.91159 -780.97569 -10.93761 -4.30630 0.22676
augment 335.28365 332.06331 329.74724 0.93334 1.61943 1.90874
Kinetic 10530.81419 10478.80907 10442.28620 11.97916 24.42296 26.99978
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.4775726 -24.2034628 -40.4808961 7.5702043 2.2462155 -2.0919887
in kB -12.5880755 -17.4323417 -29.1560269 5.4523763 1.6178179 -1.5067374
external PRESSURE = -19.7254813 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
-----------------------------------------------------------------------------------------------
0.483E+01 0.113E+02 0.738E+02 -.433E+01 -.104E+02 -.737E+02 -.463E+00 -.777E+00 -.217E-01 -.360E-04 -.118E-03 -.239E-03
0.235E+01 0.784E+01 0.232E+03 -.251E+01 -.763E+01 -.231E+03 0.807E-01 -.258E+00 -.299E+00 -.477E-05 -.452E-04 0.184E-03
0.452E+02 0.562E+02 -.459E+03 -.451E+02 -.574E+02 0.459E+03 -.878E-01 0.117E+01 0.421E+00 0.433E-04 -.278E-03 0.422E-03
0.245E+01 -.906E+01 0.508E+03 -.277E+01 0.117E+02 -.510E+03 0.324E+00 -.271E+01 0.147E+01 0.452E-04 -.270E-04 0.137E-03
0.182E+02 -.114E+00 -.768E+02 -.153E+02 0.152E+01 0.774E+02 -.293E+01 -.857E+00 -.123E+01 -.937E-04 -.563E-04 -.448E-03
0.816E+01 0.289E+00 0.375E+03 -.798E+01 -.103E+00 -.376E+03 -.185E+00 -.168E+00 0.295E+00 -.475E-04 -.506E-04 0.396E-03
-.606E+01 0.436E+01 -.215E+03 -.477E+00 -.151E+01 0.216E+03 0.654E+01 -.285E+01 -.844E+00 0.665E-04 -.862E-04 -.118E-03
-.454E+00 -.587E-01 0.747E+02 0.323E+00 -.110E+00 -.744E+02 0.227E-01 -.293E-01 0.125E-01 -.230E-05 0.723E-04 -.202E-03
-.317E+00 0.557E+01 0.228E+03 0.175E+00 -.522E+01 -.228E+03 0.947E-01 -.349E+00 -.259E+00 0.624E-05 0.863E-06 0.221E-03
0.282E+02 -.648E+02 -.453E+03 -.302E+02 0.639E+02 0.452E+03 0.208E+01 0.783E+00 0.727E+00 0.508E-04 0.341E-03 0.783E-03
0.325E+01 -.146E+02 0.509E+03 -.348E+01 0.172E+02 -.511E+03 0.227E+00 -.261E+01 0.162E+01 0.430E-04 0.221E-03 0.164E-04
0.907E+01 -.182E+00 -.105E+03 -.859E+01 -.678E+00 0.103E+03 -.210E-01 0.506E+00 0.109E+01 -.129E-03 0.604E-04 -.249E-03
0.662E+01 -.219E+01 0.374E+03 -.657E+01 0.217E+01 -.374E+03 -.822E-01 -.133E-01 0.383E+00 -.632E-04 0.115E-03 0.376E-03
0.447E+01 0.233E+02 -.271E+03 -.392E+01 -.217E+02 0.272E+03 -.618E+00 -.149E+01 -.144E+01 0.124E-04 0.477E-04 0.600E-06
-.405E+01 -.157E+01 0.820E+02 0.412E+01 0.111E+01 -.825E+02 -.368E-01 0.407E+00 0.262E+00 0.590E-04 -.101E-03 -.193E-03
-.654E+01 0.635E+01 0.227E+03 0.653E+01 -.608E+01 -.228E+03 0.797E-01 -.314E+00 0.256E+00 -.768E-05 -.317E-04 0.197E-03
-.478E+02 0.860E+02 -.497E+03 0.447E+02 -.823E+02 0.494E+03 0.302E+01 -.364E+01 0.266E+01 -.258E-04 -.210E-03 0.259E-03
-.598E+01 -.429E+01 0.512E+03 0.559E+01 0.709E+01 -.513E+03 0.444E+00 -.281E+01 0.157E+01 0.154E-04 -.879E-04 0.247E-03
0.101E+01 -.168E+02 -.642E+02 -.177E+01 0.180E+02 0.637E+02 0.510E+00 -.374E+00 0.353E+00 0.900E-04 -.789E-04 -.443E-03
-.127E+01 0.723E+00 0.381E+03 0.130E+01 -.686E+00 -.381E+03 -.257E-01 0.299E-01 -.334E+00 -.376E-05 -.560E-04 0.415E-03
-.119E+02 -.252E+02 -.229E+03 0.146E+02 0.246E+02 0.228E+03 -.273E+01 0.545E+00 0.169E+01 -.118E-04 -.503E-04 -.157E-03
-.255E+01 -.863E+01 0.750E+02 0.237E+01 0.762E+01 -.747E+02 0.125E+00 0.921E+00 -.193E+00 0.592E-04 0.112E-03 -.216E-03
-.160E-01 0.450E+01 0.233E+03 0.406E+00 -.427E+01 -.233E+03 -.320E+00 -.198E+00 0.246E+00 -.395E-04 0.241E-04 0.212E-03
-.395E+02 -.731E+02 -.480E+03 0.352E+02 0.748E+02 0.483E+03 0.434E+01 -.170E+01 -.322E+01 -.230E-04 0.187E-03 0.682E-03
-.674E+01 -.682E+01 0.512E+03 0.621E+01 0.961E+01 -.514E+03 0.571E+00 -.279E+01 0.160E+01 0.192E-05 0.182E-03 0.131E-03
-.365E+01 0.471E+01 -.103E+03 0.256E+01 -.620E+01 0.101E+03 0.150E+01 0.840E+00 0.252E+01 0.892E-04 0.261E-04 -.314E-03
-.265E+01 -.644E+01 0.385E+03 0.244E+01 0.607E+01 -.385E+03 0.220E+00 0.375E+00 -.632E-01 -.135E-04 0.124E-03 0.437E-03
-.216E+02 0.115E+02 -.282E+03 0.195E+02 -.128E+02 0.281E+03 0.212E+01 0.129E+01 0.106E+01 -.155E-04 0.556E-04 -.935E-04
-.263E+02 0.232E+02 -.559E+03 0.297E+02 -.225E+02 0.556E+03 -.336E+01 -.801E+00 0.220E+01 -.924E-06 0.164E-03 0.717E-03
-.367E+01 0.673E+02 -.575E+03 0.147E+01 -.662E+02 0.572E+03 0.225E+01 -.113E+01 0.288E+01 -.428E-04 -.174E-03 0.657E-03
0.167E+02 -.116E+02 -.560E+03 -.145E+02 0.135E+02 0.560E+03 -.213E+01 -.182E+01 0.407E+00 -.150E-03 0.310E-03 0.987E-03
0.768E+02 -.485E+02 0.903E+03 -.966E+02 0.416E+02 -.929E+03 0.198E+02 0.691E+01 0.256E+02 0.826E-04 -.300E-03 -.270E-03
0.511E+02 -.240E+02 -.116E+03 -.616E+02 0.362E+02 0.129E+03 0.104E+02 -.122E+02 -.126E+02 -.246E-03 -.211E-03 -.466E-03
0.108E+03 0.538E+01 0.458E+03 -.132E+03 -.709E+01 -.458E+03 0.240E+02 0.172E+01 -.240E+00 0.286E-05 -.970E-04 0.528E-03
0.933E+02 0.976E+02 -.343E+03 -.103E+03 -.107E+03 0.324E+03 0.101E+02 0.980E+01 0.190E+02 -.602E-04 -.523E-03 0.222E-03
-.377E+02 0.794E+02 0.863E+03 0.312E+02 -.108E+03 -.849E+03 0.656E+01 0.291E+02 -.144E+02 0.678E-04 -.115E-03 -.431E-03
-.616E+02 -.288E+02 0.707E+02 0.800E+02 0.384E+02 -.797E+02 -.184E+02 -.982E+01 0.894E+01 -.149E-03 -.215E-03 -.594E-03
-.857E+02 0.649E+01 0.448E+03 0.107E+03 -.905E+01 -.448E+03 -.211E+02 0.250E+01 -.641E-01 0.220E-05 -.123E-03 0.583E-03
0.328E+02 -.271E+02 -.618E+03 -.255E+02 0.144E+02 0.633E+03 -.729E+01 0.127E+02 -.151E+02 0.164E-04 0.311E-03 0.687E-03
0.167E+02 0.975E+02 0.709E+03 -.203E+02 -.120E+03 -.713E+03 0.369E+01 0.230E+02 0.437E+01 -.600E-04 -.137E-04 0.578E-03
0.640E+02 -.115E+02 -.907E+02 -.778E+02 0.878E+01 0.752E+02 0.134E+02 0.201E+01 0.166E+02 0.231E-03 -.493E-04 -.793E-03
0.168E+02 -.936E+02 0.641E+03 -.185E+02 0.115E+03 -.637E+03 0.176E+01 -.212E+02 -.442E+01 -.100E-03 -.117E-03 0.500E-03
0.468E+02 -.946E+02 -.327E+03 -.515E+02 0.113E+03 0.343E+03 0.471E+01 -.180E+02 -.160E+02 -.151E-03 -.859E-04 -.486E-03
-.212E+02 0.979E+02 0.160E+03 0.281E+02 -.120E+03 -.151E+03 -.681E+01 0.217E+02 -.896E+01 0.149E-04 -.849E-04 -.139E-03
0.771E+02 0.875E+02 -.865E+03 -.801E+02 -.714E+02 0.895E+03 0.300E+01 -.161E+02 -.304E+02 0.259E-03 -.549E-03 0.766E-03
-.256E+02 -.453E+02 0.303E+03 0.321E+02 0.585E+02 -.314E+03 -.654E+01 -.132E+02 0.107E+02 -.826E-04 -.205E-03 0.734E-04
-.549E+02 0.109E+03 -.958E+03 0.578E+02 -.116E+03 0.980E+03 -.292E+01 0.688E+01 -.227E+02 0.334E-04 0.500E-04 0.755E-03
0.901E+02 -.465E+02 0.892E+03 -.116E+03 0.420E+02 -.913E+03 0.262E+02 0.444E+01 0.204E+02 0.237E-03 -.362E-03 0.463E-04
0.726E+02 -.458E+02 -.688E+02 -.879E+02 0.549E+02 0.781E+02 0.150E+02 -.900E+01 -.984E+01 -.113E-03 0.217E-03 -.567E-03
0.103E+03 -.270E+00 0.456E+03 -.127E+03 -.119E+01 -.455E+03 0.241E+02 0.151E+01 -.439E+00 0.507E-04 0.130E-03 0.577E-03
-.657E+02 -.157E+02 -.451E+03 0.836E+02 0.450E+01 0.440E+03 -.179E+02 0.112E+02 0.110E+02 0.317E-04 0.542E-03 0.383E-03
-.456E+02 0.852E+02 0.860E+03 0.398E+02 -.114E+03 -.844E+03 0.583E+01 0.288E+02 -.158E+02 0.151E-03 0.353E-03 -.633E-03
-.519E+02 -.412E+02 0.594E+02 0.665E+02 0.517E+02 -.703E+02 -.146E+02 -.104E+02 0.108E+02 -.165E-03 0.202E-03 -.269E-03
-.892E+02 0.392E+01 0.447E+03 0.111E+03 -.564E+01 -.447E+03 -.219E+02 0.171E+01 -.181E+00 -.182E-04 0.557E-04 0.620E-03
-.634E+02 0.774E+02 -.699E+03 0.838E+02 -.849E+02 0.716E+03 -.204E+02 0.751E+01 -.167E+02 -.560E-04 -.191E-03 0.589E-03
0.988E+01 0.949E+02 0.694E+03 -.121E+02 -.118E+03 -.696E+03 0.224E+01 0.232E+02 0.248E+01 -.741E-04 0.289E-03 0.514E-03
0.488E+02 0.315E+02 -.144E+03 -.608E+02 -.350E+02 0.127E+03 0.122E+02 0.349E+01 0.173E+02 0.121E-03 0.963E-04 -.344E-03
0.183E+02 -.986E+02 0.647E+03 -.200E+02 0.120E+03 -.644E+03 0.164E+01 -.211E+02 -.375E+01 -.127E-03 0.146E-03 0.422E-03
0.565E+02 0.194E+02 -.404E+03 -.682E+02 -.195E+02 0.420E+03 0.117E+02 0.117E+00 -.162E+02 -.983E-04 0.121E-03 -.205E-03
-.356E+02 0.763E+02 0.131E+03 0.450E+02 -.954E+02 -.118E+03 -.932E+01 0.191E+02 -.132E+02 0.449E-04 0.112E-03 -.176E-03
-.412E+02 -.395E+02 0.345E+03 0.521E+02 0.500E+02 -.361E+03 -.109E+02 -.104E+02 0.159E+02 -.622E-04 0.453E-04 0.232E-03
-.954E+02 -.581E+02 -.959E+03 0.105E+03 0.655E+02 0.984E+03 -.935E+01 -.743E+01 -.251E+02 0.116E-03 0.364E-03 0.146E-02
0.682E+02 -.482E+02 0.909E+03 -.896E+02 0.416E+02 -.934E+03 0.214E+02 0.665E+01 0.249E+02 0.317E-04 -.293E-03 -.158E-03
0.530E+02 -.163E+02 -.116E+03 -.661E+02 0.300E+02 0.130E+03 0.132E+02 -.138E+02 -.143E+02 0.238E-03 -.245E-03 -.575E-03
0.600E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.108E+02 0.121E+02 0.920E-04 -.826E-04 0.689E-03
-.223E+02 0.108E+03 -.353E+03 0.120E+02 -.122E+03 0.335E+03 0.102E+02 0.140E+02 0.186E+02 0.197E-03 -.414E-03 -.140E-03
-.579E+02 0.821E+02 0.857E+03 0.546E+02 -.111E+03 -.840E+03 0.332E+01 0.289E+02 -.166E+02 0.252E-03 -.188E-03 -.219E-03
-.789E+02 -.457E+02 0.118E+03 0.970E+02 0.571E+02 -.131E+03 -.180E+02 -.115E+02 0.136E+02 0.672E-04 -.172E-03 -.560E-03
-.327E+02 0.437E+02 0.345E+03 0.399E+02 -.561E+02 -.329E+03 -.715E+01 0.123E+02 -.156E+02 -.224E-04 -.122E-03 0.396E-03
-.841E+02 -.104E+03 -.498E+03 0.949E+02 0.127E+03 0.492E+03 -.108E+02 -.234E+02 0.610E+01 -.155E-03 -.276E-04 0.426E-03
0.124E+00 0.701E+02 0.697E+03 0.304E+00 -.869E+02 -.700E+03 -.380E+00 0.168E+02 0.368E+01 0.702E-04 -.882E-04 0.526E-03
0.734E+01 0.634E+02 -.127E+03 -.118E+02 -.798E+02 0.113E+03 0.554E+01 0.161E+02 0.124E+02 -.248E-03 -.249E-03 -.349E-03
0.542E+01 -.822E+02 0.643E+03 -.824E+01 0.102E+03 -.638E+03 0.278E+01 -.197E+02 -.488E+01 0.459E-04 -.170E-03 0.645E-03
-.894E+01 -.144E+03 -.317E+03 0.136E+01 0.165E+03 0.331E+03 0.757E+01 -.210E+02 -.135E+02 0.214E-03 0.437E-04 -.446E-03
-.313E+02 0.592E+02 0.147E+03 0.365E+02 -.743E+02 -.136E+03 -.527E+01 0.152E+02 -.118E+02 -.256E-04 -.479E-04 -.177E-04
0.146E+02 0.210E+03 -.910E+03 -.207E+02 -.235E+03 0.925E+03 0.610E+01 0.247E+02 -.153E+02 -.190E-03 -.527E-03 0.862E-03
-.145E+02 -.615E+02 0.291E+03 0.179E+02 0.778E+02 -.300E+03 -.332E+01 -.163E+02 0.908E+01 0.806E-04 -.161E-03 0.985E-04
0.746E+02 0.109E+03 -.101E+04 -.880E+02 -.110E+03 0.104E+04 0.134E+02 0.121E+01 -.298E+02 0.854E-04 -.554E-03 0.135E-02
0.702E+02 -.466E+02 0.905E+03 -.924E+02 0.407E+02 -.929E+03 0.222E+02 0.588E+01 0.240E+02 -.644E-04 -.370E-03 0.163E-03
0.471E+02 -.596E+02 -.110E+03 -.582E+02 0.717E+02 0.125E+03 0.109E+02 -.121E+02 -.154E+02 0.252E-03 0.223E-03 -.697E-03
0.623E+02 0.448E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.159E+02 0.120E+02 0.140E+02 0.595E-04 0.836E-04 0.761E-03
-.372E+02 0.281E+01 -.496E+03 0.422E+02 -.179E+02 0.486E+03 -.493E+01 0.151E+02 0.107E+02 -.141E-03 0.412E-03 0.537E-03
-.556E+02 0.823E+02 0.857E+03 0.512E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.165E+02 0.132E-03 0.372E-03 -.332E-03
-.599E+02 -.361E+02 0.811E+02 0.750E+02 0.481E+02 -.942E+02 -.151E+02 -.119E+02 0.130E+02 0.111E-04 0.166E-03 -.214E-03
-.509E+02 0.348E+02 0.359E+03 0.615E+02 -.466E+02 -.346E+03 -.106E+02 0.118E+02 -.133E+02 0.995E-05 0.136E-03 0.474E-03
-.107E+03 0.589E+02 -.651E+03 0.125E+03 -.669E+02 0.659E+03 -.183E+02 0.794E+01 -.754E+01 -.352E-04 -.295E-03 0.190E-03
0.463E+01 0.491E+02 0.702E+03 -.469E+01 -.641E+02 -.706E+03 0.119E+00 0.150E+02 0.389E+01 0.779E-04 0.357E-03 0.418E-03
0.431E+02 0.621E+02 -.177E+03 -.566E+02 -.767E+02 0.161E+03 0.129E+02 0.151E+02 0.173E+02 -.561E-04 0.258E-03 -.478E-03
0.109E+01 -.922E+02 0.655E+03 -.326E+01 0.113E+03 -.651E+03 0.212E+01 -.205E+02 -.388E+01 0.696E-04 0.161E-03 0.509E-03
0.256E+02 0.183E+02 -.390E+03 -.360E+02 -.122E+02 0.402E+03 0.104E+02 -.617E+01 -.123E+02 0.107E-03 -.982E-05 -.242E-03
-.361E+02 0.226E+02 0.128E+03 0.459E+02 -.301E+02 -.113E+03 -.978E+01 0.743E+01 -.144E+02 -.791E-04 0.122E-03 -.442E-04
0.352E+02 -.858E+02 -.612E+03 -.440E+02 0.830E+02 0.587E+03 0.884E+01 0.281E+01 0.251E+02 0.494E-04 0.618E-03 0.129E-02
-.230E+02 -.528E+02 0.302E+03 0.286E+02 0.659E+02 -.313E+03 -.562E+01 -.131E+02 0.114E+02 0.624E-04 0.932E-04 0.246E-03
0.941E+02 -.136E+03 -.868E+03 -.106E+03 0.149E+03 0.887E+03 0.121E+02 -.131E+02 -.187E+02 -.180E-03 0.596E-03 0.157E-02
-.908E+01 0.957E+02 -.962E+03 0.152E+02 -.101E+03 0.982E+03 -.612E+01 0.549E+01 -.194E+02 -.171E-03 0.813E-04 0.148E-02
0.543E+01 0.164E+02 -.476E+03 -.284E+02 0.285E+01 0.468E+03 0.229E+02 -.193E+02 0.799E+01 0.110E-03 -.325E-03 0.398E-03
-.749E+02 -.160E+03 -.950E+03 0.997E+02 0.152E+03 0.978E+03 -.249E+02 0.831E+01 -.282E+02 -.277E-03 -.176E-03 0.818E-03
-.913E+02 0.924E+01 -.928E+03 0.113E+03 0.218E+02 0.937E+03 -.216E+02 -.311E+02 -.970E+01 -.588E-04 0.161E-03 0.172E-02
0.988E+02 -.158E+03 -.729E+03 -.111E+03 0.184E+03 0.706E+03 0.126E+02 -.265E+02 0.236E+02 0.187E-03 0.426E-03 0.149E-02
-.329E+02 -.296E+02 -.924E+03 0.551E+01 0.404E+02 0.946E+03 0.273E+02 -.107E+02 -.224E+02 -.218E-03 0.323E-03 0.126E-02
0.115E+03 -.106E+03 -.701E+03 -.144E+03 0.124E+03 0.734E+03 0.282E+02 -.179E+02 -.338E+02 -.633E-03 0.370E-03 0.935E-03
-.120E+02 -.496E+02 0.134E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 -.586E-05 -.566E-04 -.499E-04
-.436E+02 -.177E+02 0.210E+03 0.474E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.159E-05 -.273E-04 -.122E-03
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.531E+02 -.140E+03 -.307E+01 -.656E+01 0.131E+00 0.117E-04 -.264E-04 -.330E-04
-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.245E-04 0.618E-04 -.222E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.720E-05 -.326E-04 -.284E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.804E-05 -.537E-04 -.443E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.198E-04 -.106E-04 -.166E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.982E-05 0.700E-04 -.133E-03
-.352E+02 0.359E+02 -.268E+02 0.410E+02 -.386E+02 0.224E+02 -.590E+01 0.265E+01 0.431E+01 -.173E-06 -.513E-04 0.572E-05
0.447E+02 0.548E+02 -.979E+02 -.505E+02 -.594E+02 0.947E+02 0.581E+01 0.465E+01 0.323E+01 -.168E-04 -.109E-03 0.607E-04
0.451E+02 -.777E+02 -.146E+03 -.500E+02 0.846E+02 0.146E+03 0.480E+01 -.681E+01 0.431E+00 -.941E-04 -.190E-04 0.143E-03
-.247E+02 0.751E+02 -.164E+03 0.271E+02 -.829E+02 0.165E+03 -.243E+01 0.777E+01 -.569E+00 0.477E-04 -.378E-04 0.270E-03
0.330E+02 0.177E+01 -.202E+03 -.371E+02 -.475E+01 0.208E+03 0.411E+01 0.299E+01 -.655E+01 0.360E-05 0.475E-04 0.350E-03
-.894E+02 0.730E+01 -.164E+03 0.973E+02 -.793E+01 0.166E+03 -.804E+01 0.673E+00 -.195E+01 -.376E-04 0.695E-04 0.150E-03
-.550E+02 0.211E+02 -.130E+03 0.621E+02 -.247E+02 0.131E+03 -.723E+01 0.371E+01 -.985E+00 -.160E-03 0.781E-04 0.129E-03
0.317E+02 -.234E+02 -.595E+02 -.330E+02 0.234E+02 0.515E+02 0.123E+01 0.814E-01 0.808E+01 -.743E-04 0.716E-04 0.290E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.226E+02 0.992E+02 0.810E-12 0.423E-12 0.711E-12 0.137E+03 0.227E+02 -.992E+02 -.579E-03 0.848E-03 0.245E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.034407 0.102894 0.036017
3.64319 1.18663 7.19093 -0.077612 -0.052342 -0.090638
2.93231 0.85317 14.24518 -0.003392 0.016833 0.016166
0.98016 3.85214 3.50165 -0.002358 -0.024081 -0.038320
0.91191 3.70066 10.83196 -0.070529 0.543285 -0.619727
3.42637 3.59238 5.35134 -0.005949 0.016720 -0.091717
3.36329 3.35812 12.55776 0.000560 -0.009355 0.006687
1.25716 6.12920 8.94385 -0.108327 -0.198632 0.241773
3.70061 6.06168 7.17946 -0.046813 -0.002012 0.037206
3.26098 5.74242 14.50070 0.060139 -0.105050 -0.104541
1.10768 8.70983 3.42919 -0.002115 -0.007107 -0.049383
0.86185 8.51466 10.85531 0.460086 -0.353627 -0.033295
3.50580 8.47334 5.34819 -0.026207 -0.030073 -0.094986
3.38580 8.15529 12.63702 -0.071819 0.047523 -0.004748
6.08976 1.66641 9.05526 0.030822 -0.047098 -0.239960
8.47391 0.94253 7.21552 0.069938 -0.039503 -0.126806
7.94184 1.18714 14.44822 -0.051478 0.035790 0.037911
5.81565 3.57445 3.47499 0.049741 -0.007550 -0.023003
5.84833 4.11701 10.79491 -0.249844 0.868037 -0.178158
8.25403 3.36542 5.37144 0.012326 0.065975 -0.098459
8.18067 3.44826 12.55653 -0.006854 -0.028656 -0.008901
6.16166 6.59339 9.01815 -0.054067 -0.090509 0.092775
8.53625 5.87040 7.14229 0.070113 0.022499 0.015409
7.99529 6.37525 15.20817 -0.014466 -0.068303 -0.046782
5.88685 8.45173 3.45303 0.041063 0.001458 -0.010920
5.75108 8.99104 10.84739 0.411535 -0.653408 0.593221
8.35242 8.26439 5.29994 0.009502 0.009981 -0.121835
8.21375 8.34625 12.75367 -0.003964 -0.034419 -0.002831
9.41763 3.76369 15.25314 0.009550 -0.027893 -0.014208
5.29472 2.07657 15.16210 0.044850 0.032353 -0.029820
5.56928 4.97709 16.21772 0.044266 0.013381 -0.025272
0.69799 0.14651 2.41642 -0.012574 -0.017165 0.024026
0.79461 0.27824 10.26788 -0.086099 -0.043933 0.045271
2.93808 2.34424 6.28344 0.006627 0.003251 0.041353
2.89786 1.80982 12.91761 -0.032674 0.024932 -0.027315
1.50512 2.61629 2.51596 0.002496 0.038926 0.014375
1.52236 2.69321 9.71735 -0.028144 -0.181225 -0.070554
4.07524 4.76882 6.27120 0.022303 -0.069501 -0.004841
3.50819 4.24397 13.92755 0.023767 0.045146 0.049387
4.53334 3.00847 4.30796 0.031178 -0.021837 0.015229
4.37021 3.65170 11.25589 -0.463455 -0.662163 1.126678
2.17067 4.24195 4.54961 -0.036225 0.019608 0.023502
1.94025 3.97019 12.02124 0.016237 0.012037 0.008995
2.60550 0.68284 8.34240 0.017972 -0.005985 -0.004957
1.46062 0.67979 14.92024 0.001292 0.001418 0.025954
0.13701 1.40821 7.86991 -0.030019 0.021940 -0.009445
8.72819 2.24953 15.43561 0.019638 -0.017321 -0.001497
0.49536 5.06854 2.56549 -0.006029 -0.018696 0.027154
0.69133 5.13438 10.09884 -0.296925 0.170222 -0.489528
3.00486 7.23003 6.27931 -0.011771 0.049549 -0.005067
3.76494 6.71396 13.27727 -0.038673 -0.049357 0.013400
1.61609 7.42942 2.49391 0.004178 0.005542 0.026291
1.40408 7.58213 9.65039 -0.060153 0.127093 -0.040674
4.11017 9.66701 6.28089 0.020614 -0.020660 0.030489
3.66337 9.20883 13.84305 0.000302 -0.022328 -0.021626
4.64460 7.88531 4.34328 0.011666 0.003955 0.037099
4.28641 8.47814 11.32577 0.189904 -0.059436 -0.026552
2.27596 9.10900 4.49739 -0.010973 0.024835 0.039177
1.83228 8.35030 12.16297 0.037962 0.042996 0.036535
2.70045 5.62431 8.39224 0.071258 0.016509 -0.070921
0.28041 6.25708 7.65577 -0.020488 0.059145 -0.085908
8.98678 5.21835 15.92579 -0.059541 0.027443 0.016812
5.43753 9.62382 2.44379 0.011209 -0.012433 0.017117
5.60880 0.78033 10.33861 0.068680 -0.062439 0.260992
7.96584 1.89758 6.00423 -0.025166 0.020323 0.046996
7.65965 1.96688 13.03343 0.009318 0.034946 -0.018580
6.33914 2.30596 2.53196 -0.011488 0.025192 0.010126
6.42018 3.16217 9.60558 0.085779 -0.052329 0.209022
8.56655 4.33340 6.63840 -0.012759 -0.089029 -0.029715
9.02321 4.17112 13.72183 0.025668 0.004638 -0.003441
9.50238 3.20729 4.35038 0.048152 -0.033740 0.007258
9.22310 3.17975 11.40751 1.097756 -0.321179 -1.747073
6.98005 3.94776 4.55312 -0.040873 0.011339 0.018651
6.88460 4.24560 12.04975 -0.009520 -0.006303 -0.013889
7.39455 0.94838 8.42524 -0.095028 0.025612 0.090004
6.50875 0.93469 15.22286 0.008142 0.024953 -0.013775
4.95317 1.81032 7.91203 0.081253 0.016256 0.098977
3.82736 1.47016 15.48681 -0.036677 0.003414 -0.015461
5.40081 4.76328 2.47208 -0.006891 -0.004119 -0.004795
5.72889 5.64051 10.25825 -0.198310 0.059826 -0.331021
8.05086 6.77733 5.88571 -0.034304 0.039804 0.009460
8.24366 7.00241 13.69701 0.013901 0.015748 -0.007510
6.37924 7.16884 2.51406 0.011221 0.018788 0.017994
6.31915 8.09314 9.62248 -0.011069 0.133573 -0.036260
8.66875 9.20291 6.59193 0.011588 -0.018279 0.027810
8.65659 9.54194 13.90185 0.026410 -0.032873 -0.018502
9.59971 8.13111 4.27945 0.059644 -0.027802 0.025023
9.12757 8.07245 11.38136 -0.611472 0.520890 1.508836
7.08244 8.86113 4.48485 -0.049448 0.038072 0.005318
6.76136 8.82724 12.16196 0.005205 0.000156 0.004262
7.56425 6.05952 8.42406 -0.028088 -0.005423 0.003884
6.56995 5.58778 15.08163 0.046653 0.051947 -0.060280
5.06937 6.63853 7.82524 0.015841 0.022932 -0.038411
4.13524 5.70360 15.90996 0.000508 0.033006 0.013095
5.58301 3.34075 16.13151 0.001326 -0.044543 -0.068105
5.24733 2.52340 13.56988 0.002228 -0.047984 -0.013814
8.05175 7.54392 16.35006 -0.010331 -0.040570 0.016374
1.19713 3.56087 15.77122 0.013412 -0.013872 0.006124
1.77277 6.30288 14.85431 -0.019356 -0.033049 0.002659
6.04941 5.34412 17.74116 -0.030101 0.061810 0.006960
3.73960 6.62312 18.67063 -0.112549 0.080818 0.084523
1.00570 1.09031 2.51267 0.003434 -0.016483 -0.014396
1.94674 2.90037 1.69924 0.007665 -0.015727 -0.006458
0.93543 5.96285 2.56643 0.010657 0.011570 -0.012773
2.04724 7.67811 1.65985 0.000509 -0.016932 0.000443
5.77267 0.81621 2.53088 0.002939 -0.015781 -0.028786
6.71537 2.57148 1.67677 0.000263 -0.012526 0.002138
5.77530 5.68547 2.53725 0.013438 0.018562 -0.012137
6.76885 7.42156 1.66092 0.003788 -0.019660 0.003035
6.00633 2.17871 13.04584 -0.027373 0.000127 -0.010768
0.77329 0.11968 14.50785 0.012333 -0.003306 -0.004757
7.48451 8.32714 16.26848 -0.036053 -0.000879 -0.030236
1.46783 2.62147 15.82558 0.014357 0.001280 0.002389
1.31069 5.93394 15.62807 0.042281 0.013353 0.074545
6.99672 5.25299 17.94087 -0.049581 0.040414 0.034478
4.60343 6.17638 18.76501 -0.038916 0.070749 0.056456
3.61510 6.60212 17.70234 -0.096962 0.045110 0.110295
-----------------------------------------------------------------------------------
total drift: 0.056845 0.098059 0.027547
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1399486630 eV
energy without entropy= -847.1515445121 energy(sigma->0) = -847.14381395
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.503 2.120
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.530 2.153
6 0.619 0.975 0.509 2.103
7 0.604 0.925 0.472 2.001
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.967 0.490 2.080
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.113
13 0.619 0.975 0.508 2.102
14 0.622 0.981 0.513 2.116
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.953 0.478 2.052
18 0.629 0.982 0.501 2.112
19 0.622 0.985 0.518 2.125
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.468 2.030
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.500 2.080
27 0.617 0.981 0.518 2.116
28 0.602 0.902 0.442 1.946
29 0.624 0.960 0.477 2.062
30 0.628 0.976 0.492 2.096
31 0.625 0.973 0.494 2.092
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 4.227
35 1.237 2.978 0.006 4.221
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 1.235 3.001 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.217
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 1.239 2.972 0.010 4.221
46 1.230 3.004 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.988 0.006 4.228
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.232 2.991 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.949 0.006 4.197
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 2.993 0.007 4.242
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.201
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 1.230 2.976 0.005 4.210
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 4.190
87 1.229 3.009 0.004 4.242
88 1.239 2.962 0.006 4.206
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.240 2.983 0.007 4.230
93 1.231 3.007 0.005 4.242
94 1.238 2.973 0.006 4.217
95 1.233 2.991 0.005 4.229
96 1.244 2.985 0.010 4.239
97 1.243 2.957 0.011 4.211
98 1.245 2.959 0.011 4.215
99 1.243 2.963 0.011 4.216
100 1.240 2.967 0.010 4.217
101 1.250 2.936 0.015 4.200
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.152 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 0.146 0.006 0.000 0.153
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.151 0.006 0.000 0.157
116 0.155 0.006 0.000 0.161
117 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 108.13 239.34 16.13 363.60
total amount of memory used by VASP MPI-rank0 426152. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12086. 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): 1078.662
User time (sec): 889.101
System time (sec): 189.561
Elapsed time (sec): 1080.339
Maximum memory used (kb): 944012.
Average memory used (kb): N/A
Minor page faults: 315574
Major page faults: 0
Voluntary context switches: 24057