./iterations/neb0_image01_iter33_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 06:33:20
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 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.344 0.536- 43 1.64 39 1.64 35 1.66 41 1.67
8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.588 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.838 0.539- 51 1.62 57 1.63 55 1.63 59 1.63
15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.840 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.655 0.650- 92 1.63 97 1.63 82 1.66 62 1.68
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.855 0.544- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.216 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.566 0.515 0.694- 92 1.63 95 1.64 94 1.64 100 1.64
32 0.073 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.028 0.438- 12 1.62 1 1.63
34 0.302 0.240 0.268- 2 1.63 6 1.63
35 0.298 0.186 0.552- 3 1.64 7 1.66
36 0.155 0.268 0.107- 103 0.97 4 1.67
37 0.157 0.276 0.415- 1 1.62 5 1.62
38 0.419 0.489 0.268- 9 1.62 6 1.63
39 0.361 0.435 0.595- 10 1.62 7 1.64
40 0.466 0.308 0.184- 6 1.63 18 1.63
41 0.449 0.374 0.480- 19 1.62 7 1.67
42 0.224 0.435 0.194- 6 1.63 4 1.63
43 0.200 0.407 0.513- 5 1.60 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.152 0.068 0.638- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.897 0.229 0.659- 17 1.65 29 1.67
48 0.052 0.520 0.109- 104 1.00 4 1.61
49 0.072 0.526 0.431- 5 1.63 8 1.63
50 0.309 0.741 0.268- 9 1.63 13 1.63
51 0.382 0.688 0.566- 14 1.62 10 1.64
52 0.167 0.762 0.106- 105 0.97 11 1.67
53 0.145 0.778 0.412- 12 1.62 8 1.62
54 0.423 0.992 0.268- 2 1.63 13 1.63
55 0.378 0.945 0.591- 3 1.62 14 1.63
56 0.478 0.809 0.185- 13 1.63 25 1.63
57 0.441 0.870 0.483- 26 1.62 14 1.63
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.188 0.861 0.519- 14 1.63 12 1.63
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.917 0.534 0.680- 29 1.66 24 1.68
63 0.559 0.987 0.104- 106 1.00 25 1.61
64 0.577 0.080 0.441- 26 1.62 15 1.63
65 0.818 0.194 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 21 1.64 17 1.64
67 0.651 0.236 0.108- 107 0.97 18 1.67
68 0.660 0.324 0.410- 15 1.63 19 1.63
69 0.880 0.444 0.283- 23 1.62 20 1.62
70 0.926 0.427 0.586- 21 1.61 29 1.63
71 0.976 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.717 0.405 0.194- 20 1.62 18 1.63
74 0.707 0.435 0.514- 21 1.60 19 1.63
75 0.760 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.099 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.393 0.152 0.661- 30 1.62 3 1.65
79 0.555 0.488 0.105- 108 1.00 18 1.61
80 0.589 0.578 0.438- 19 1.62 22 1.62
81 0.827 0.695 0.251- 23 1.62 27 1.63
82 0.843 0.717 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.887 0.978 0.594- 17 1.66 28 1.72
87 0.986 0.834 0.183- 27 1.62 11 1.62
88 0.938 0.828 0.486- 12 1.63 28 1.68
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.668 0.581 0.646- 24 1.63 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.418 0.587 0.680- 31 1.64 10 1.66
95 0.571 0.347 0.689- 30 1.62 31 1.64
96 0.539 0.261 0.580- 110 0.98 30 1.65
97 0.827 0.776 0.698- 112 0.97 24 1.63
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.177 0.642 0.632- 114 0.97 10 1.63
100 0.610 0.550 0.760- 115 0.97 31 1.64
101 0.362 0.695 0.799- 117 0.98 116 0.99
102 0.104 0.111 0.107- 32 1.00
103 0.201 0.297 0.072- 36 0.97
104 0.097 0.611 0.109- 48 1.00
105 0.211 0.787 0.071- 52 0.97
106 0.593 0.083 0.108- 63 1.00
107 0.690 0.263 0.072- 67 0.97
108 0.594 0.583 0.108- 79 1.00
109 0.696 0.761 0.071- 83 0.97
110 0.616 0.223 0.557- 96 0.98
111 0.082 0.011 0.620- 45 0.98
112 0.767 0.855 0.694- 97 0.97
113 0.151 0.271 0.677- 98 0.98
114 0.130 0.609 0.666- 99 0.97
115 0.707 0.539 0.770- 100 0.97
116 0.450 0.645 0.801- 101 0.99
117 0.343 0.696 0.758- 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)
0.129125880 0.127357420 0.385736240
0.374795030 0.121255970 0.306871980
0.302298200 0.087537540 0.608497360
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346118080 0.344212640 0.536030960
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.332010270 0.588378240 0.618643480
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347397750 0.838032270 0.539312590
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814540660 0.121093710 0.616743460
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840118480 0.352527390 0.535869870
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817626870 0.654961860 0.649708450
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843034320 0.855104410 0.544401320
0.965219450 0.385791020 0.651302090
0.543284950 0.216269310 0.647651920
0.566015960 0.514528180 0.693848080
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297831940 0.185657820 0.551744410
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360757530 0.434894550 0.594752660
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200171070 0.407127720 0.513045150
0.268303470 0.069554680 0.356021960
0.151921290 0.068083550 0.637793020
0.014977020 0.143995640 0.335854020
0.897262670 0.229075920 0.658635720
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.381843880 0.688156020 0.566056810
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377937980 0.945191720 0.591004840
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188379270 0.861395450 0.519390370
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.916523970 0.533768390 0.679894280
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786021610 0.200745050 0.556162480
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.925984010 0.426850770 0.585744240
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707384740 0.434955320 0.514255650
0.759774050 0.096805540 0.359557990
0.667563990 0.098930710 0.650293570
0.509230030 0.185260820 0.337651730
0.393312110 0.152037860 0.661363120
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.843426200 0.717390500 0.584771600
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887391770 0.977800240 0.593611620
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694440240 0.905243770 0.519007260
0.777189760 0.621330640 0.359507640
0.668212780 0.580816430 0.646015040
0.521155360 0.680751250 0.333947090
0.418014190 0.587333800 0.679747870
0.570530960 0.346702680 0.688801220
0.538941680 0.261068800 0.579567170
0.826936340 0.775874960 0.697934450
0.121283410 0.367073560 0.674352660
0.176508680 0.642053610 0.631619210
0.610413750 0.550105760 0.759818010
0.361704920 0.695004320 0.799280020
0.104125980 0.111370880 0.107182350
0.200699020 0.297126360 0.072461760
0.096914180 0.611410040 0.109477310
0.211012970 0.787436510 0.070780410
0.593330710 0.083241660 0.107959660
0.690074170 0.263374670 0.071502630
0.593601020 0.582943960 0.108231670
0.695562880 0.761108730 0.070825940
0.615543770 0.223484200 0.557133910
0.081651500 0.011203500 0.619728920
0.766595520 0.854706080 0.694320730
0.150819800 0.271182780 0.676662430
0.130277760 0.609418790 0.665844100
0.706594350 0.538843090 0.769883320
0.449728700 0.645311140 0.800708670
0.342805780 0.695961290 0.758047270
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)
0.12912588 0.12735742 0.38573624
0.37479503 0.12125597 0.30687198
0.30229820 0.08753754 0.60849736
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34611808 0.34421264 0.53603096
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33201027 0.58837824 0.61864348
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34739775 0.83803227 0.53931259
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81454066 0.12109371 0.61674346
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84011848 0.35252739 0.53586987
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81762687 0.65496186 0.64970845
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84303432 0.85510441 0.54440132
0.96521945 0.38579102 0.65130209
0.54328495 0.21626931 0.64765192
0.56601596 0.51452818 0.69384808
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29783194 0.18565782 0.55174441
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36075753 0.43489455 0.59475266
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20017107 0.40712772 0.51304515
0.26830347 0.06955468 0.35602196
0.15192129 0.06808355 0.63779302
0.01497702 0.14399564 0.33585402
0.89726267 0.22907592 0.65863572
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38184388 0.68815602 0.56605681
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37793798 0.94519172 0.59100484
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18837927 0.86139545 0.51939037
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91652397 0.53376839 0.67989428
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78602161 0.20074505 0.55616248
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92598401 0.42685077 0.58574424
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70738474 0.43495532 0.51425565
0.75977405 0.09680554 0.35955799
0.66756399 0.09893071 0.65029357
0.50923003 0.18526082 0.33765173
0.39331211 0.15203786 0.66136312
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84342620 0.71739050 0.58477160
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88739177 0.97780024 0.59361162
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69444024 0.90524377 0.51900726
0.77718976 0.62133064 0.35950764
0.66821278 0.58081643 0.64601504
0.52115536 0.68075125 0.33394709
0.41801419 0.58733380 0.67974787
0.57053096 0.34670268 0.68880122
0.53894168 0.26106880 0.57956717
0.82693634 0.77587496 0.69793445
0.12128341 0.36707356 0.67435266
0.17650868 0.64205361 0.63161921
0.61041375 0.55010576 0.75981801
0.36170492 0.69500432 0.79928002
0.10412598 0.11137088 0.10718235
0.20069902 0.29712636 0.07246176
0.09691418 0.61141004 0.10947731
0.21101297 0.78743651 0.07078041
0.59333071 0.08324166 0.10795966
0.69007417 0.26337467 0.07150263
0.59360102 0.58294396 0.10823167
0.69556288 0.76110873 0.07082594
0.61554377 0.22348420 0.55713391
0.08165150 0.01120350 0.61972892
0.76659552 0.85470608 0.69432073
0.15081980 0.27118278 0.67666243
0.13027776 0.60941879 0.66584410
0.70659435 0.53884309 0.76988332
0.44972870 0.64531114 0.80070867
0.34280578 0.69596129 0.75804727
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94569040 0.85299380 14.25568143
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37268533 3.35411811 12.55796180
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23521431 5.73334585 14.49338148
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38515484 8.16605461 12.63484278
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93714484 1.17997586 14.44886842
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18638331 3.43513970 12.55418784
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.96721786 6.38215795 15.22116166
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21479619 8.33241100 12.75405992
9.40540719 3.75927115 15.25849695
5.29394240 2.10739736 15.17298193
5.51544064 5.01372723 16.25525079
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.90216973 1.80910921 12.92609148
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51533681 4.23775166 13.93367500
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95053096 3.96718278 12.01945760
2.61443487 0.67776306 8.34076855
1.48036966 0.66342790 14.94201078
0.14594088 1.40313959 7.86828051
8.74321458 2.23218907 15.43030688
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.72080896 6.70561247 13.26139781
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68274862 9.21025058 13.84587227
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83562789 8.39371291 12.16811138
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93090285 5.20121000 15.92834563
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.65924609 1.95612401 13.02959661
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02308451 4.15937050 13.72262862
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89298327 4.23834382 12.04781681
7.40348147 0.94330416 8.42360953
6.50495714 0.96401250 15.23486966
4.96210037 1.80524071 7.91039668
3.83255906 1.48150556 15.49420354
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.21861479 6.99048260 13.69984192
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64702937 9.52799843 13.90694308
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76684792 8.82098497 12.15913600
7.57318572 6.05444458 8.42242995
6.51127916 5.65966116 15.13463363
5.07830460 6.63345802 7.82360556
4.07326403 5.72316849 15.92491558
5.55943624 3.37838186 16.13701457
5.25162019 2.54393793 13.57791420
8.05793232 7.56037389 16.35098496
1.18182436 3.57688223 15.79851833
1.71995706 6.25637583 14.79737273
5.94806691 5.36040656 17.80077320
3.52456849 6.77234450 18.72527654
1.01463687 1.08523349 2.51103380
1.95567547 2.89529433 1.69761093
0.94436278 5.95777508 2.56479939
2.05617790 7.67303333 1.65822080
5.78160430 0.81113337 2.52924437
6.72430354 2.56640706 1.67514073
5.78423829 5.68039249 2.53561693
6.77778728 7.41648702 1.65928746
5.99805547 2.17770156 13.05235496
0.79563834 0.10917049 14.51881082
7.46995206 8.32852955 16.26632388
1.46963639 2.64249179 15.85263088
1.26946818 5.93837170 15.59918250
6.88528146 5.25065950 18.03658006
4.38230037 6.28811825 18.75874649
3.34040922 6.78166952 17.75928887
--------------------------------------------------------------------------------------------------------
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 426148. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12082. 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 1349
Maximum index for augmentation-charges 1351 (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) : 0.4230943E+04 (-0.2386293E+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 = 45839.50720634
-Hartree energ DENC = -75945.71164324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76053207
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01007080
eigenvalues EBANDS = -1935.66319480
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.94274598 eV
energy without entropy = 4230.95281677 energy(sigma->0) = 4230.94610291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4661721E+04 (-0.4558610E+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 = 45839.50720634
-Hartree energ DENC = -75945.71164324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76053207
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01612347
eigenvalues EBANDS = -6597.41071933
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.77858429 eV
energy without entropy = -430.79470776 energy(sigma->0) = -430.78395878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5126839E+03 (-0.5104787E+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 = 45839.50720634
-Hartree energ DENC = -75945.71164324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76053207
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01171210
eigenvalues EBANDS = -7110.09020186
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.46247819 eV
energy without entropy = -943.47419029 energy(sigma->0) = -943.46638222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1221093E+02 (-0.1216543E+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 = 45839.50720634
-Hartree energ DENC = -75945.71164324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76053207
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01168851
eigenvalues EBANDS = -7122.30110774
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.67340766 eV
energy without entropy = -955.68509617 energy(sigma->0) = -955.67730383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4013141E+00 (-0.4007634E+00)
number of electron 559.9999821 magnetization
augmentation part 51.8840837 magnetization
Broyden mixing:
rms(total) = 0.81244E+01 rms(broyden)= 0.81187E+01
rms(prec ) = 0.84360E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45839.50720634
-Hartree energ DENC = -75945.71164324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76053207
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01168459
eigenvalues EBANDS = -7122.70241789
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.07472173 eV
energy without entropy = -956.08640632 energy(sigma->0) = -956.07861659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080550E+03 (-0.4710943E+02)
number of electron 559.9999857 magnetization
augmentation part 42.2390937 magnetization
Broyden mixing:
rms(total) = 0.37629E+01 rms(broyden)= 0.37606E+01
rms(prec ) = 0.37956E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
1.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45839.50720634
-Hartree energ DENC = -77250.83216439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.73390859
PAW double counting = 45913.12207747 -45516.48453372
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5769.79497068
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.01970959 eV
energy without entropy = -848.03130540 energy(sigma->0) = -848.02357486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4621386E+00 (-0.1438339E+01)
number of electron 559.9999859 magnetization
augmentation part 41.5612702 magnetization
Broyden mixing:
rms(total) = 0.14620E+01 rms(broyden)= 0.14618E+01
rms(prec ) = 0.14900E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
1.2792 1.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45839.50720634
-Hartree energ DENC = -77458.85961188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.87494788
PAW double counting = 65567.35233506 -65170.37860543
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5572.78260981
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.55757101 eV
energy without entropy = -847.56916685 energy(sigma->0) = -847.56143629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3362255E+00 (-0.9604901E-01)
number of electron 559.9999858 magnetization
augmentation part 41.7746896 magnetization
Broyden mixing:
rms(total) = 0.59266E+00 rms(broyden)= 0.59265E+00
rms(prec ) = 0.60993E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5573
1.0862 1.0862 2.4997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45839.50720634
-Hartree energ DENC = -77556.02474090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.85361485
PAW double counting = 75621.01421883 -75224.09467444
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5479.20573702
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22134552 eV
energy without entropy = -847.23294136 energy(sigma->0) = -847.22521080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4477012E-01 (-0.4121900E-01)
number of electron 559.9999858 magnetization
augmentation part 41.6998884 magnetization
Broyden mixing:
rms(total) = 0.85766E-01 rms(broyden)= 0.85721E-01
rms(prec ) = 0.96274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4991
2.5223 1.0365 1.0365 1.4010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45839.50720634
-Hartree energ DENC = -77680.07185520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.75919604
PAW double counting = 83455.67564931 -83059.32996585
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5360.44557288
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17657540 eV
energy without entropy = -847.18817124 energy(sigma->0) = -847.18044068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6671542E-02 (-0.7072823E-02)
number of electron 559.9999858 magnetization
augmentation part 41.6571369 magnetization
Broyden mixing:
rms(total) = 0.59280E-01 rms(broyden)= 0.59251E-01
rms(prec ) = 0.67458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3839
2.5552 1.6558 1.0252 1.0252 0.6581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45839.50720634
-Hartree energ DENC = -77703.23195201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31571340
PAW double counting = 83028.68520686 -82632.30351458
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5337.88467378
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18324694 eV
energy without entropy = -847.19484278 energy(sigma->0) = -847.18711222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1037432E-03 (-0.6460344E-03)
number of electron 559.9999858 magnetization
augmentation part 41.6703580 magnetization
Broyden mixing:
rms(total) = 0.33433E-01 rms(broyden)= 0.33430E-01
rms(prec ) = 0.42246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4771
2.5017 2.2627 1.0298 1.0298 1.0192 1.0192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45839.50720634
-Hartree energ DENC = -77713.96272311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42016806
PAW double counting = 82815.23033320 -82418.76692020
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5327.33997432
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18314320 eV
energy without entropy = -847.19473904 energy(sigma->0) = -847.18700848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1470450E-02 (-0.6995974E-03)
number of electron 559.9999858 magnetization
augmentation part 41.6709355 magnetization
Broyden mixing:
rms(total) = 0.11648E-01 rms(broyden)= 0.11636E-01
rms(prec ) = 0.20692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5064
2.9620 2.5199 1.1493 1.1493 0.9074 0.9286 0.9286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45839.50720634
-Hartree energ DENC = -77731.03376368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56147805
PAW double counting = 82490.04775024 -82093.51660313
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5310.47944829
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18461365 eV
energy without entropy = -847.19620949 energy(sigma->0) = -847.18847893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3379757E-02 (-0.4402998E-03)
number of electron 559.9999858 magnetization
augmentation part 41.6760361 magnetization
Broyden mixing:
rms(total) = 0.13411E-01 rms(broyden)= 0.13405E-01
rms(prec ) = 0.17496E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5041
3.1331 2.5409 1.1455 1.1455 1.1483 1.1483 0.8855 0.8855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45839.50720634
-Hartree energ DENC = -77743.60875666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63252047
PAW double counting = 82394.50275921 -81997.92370385
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5298.02678574
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18799341 eV
energy without entropy = -847.19958925 energy(sigma->0) = -847.19185869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.3896950E-02 (-0.2786212E-03)
number of electron 559.9999858 magnetization
augmentation part 41.6752821 magnetization
Broyden mixing:
rms(total) = 0.93904E-02 rms(broyden)= 0.93821E-02
rms(prec ) = 0.12251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6025
3.4883 2.4394 2.2255 1.1501 1.1501 0.9004 1.0303 1.0194 1.0194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45839.50720634
-Hartree energ DENC = -77750.73987576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65827951
PAW double counting = 82442.53493018 -82045.95620793
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5290.92498953
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19189036 eV
energy without entropy = -847.20348620 energy(sigma->0) = -847.19575564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4899121E-02 (-0.1272785E-03)
number of electron 559.9999858 magnetization
augmentation part 41.6731977 magnetization
Broyden mixing:
rms(total) = 0.37995E-02 rms(broyden)= 0.37932E-02
rms(prec ) = 0.55010E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7168
4.8410 2.7726 2.4850 1.0819 1.0819 1.0858 1.0858 0.9275 0.9275 0.8785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45839.50720634
-Hartree energ DENC = -77759.41158165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69315692
PAW double counting = 82543.40630552 -82146.83576464
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5282.28487879
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19678948 eV
energy without entropy = -847.20838532 energy(sigma->0) = -847.20065476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2153428E-02 (-0.3925782E-04)
number of electron 559.9999858 magnetization
augmentation part 41.6719931 magnetization
Broyden mixing:
rms(total) = 0.37356E-02 rms(broyden)= 0.37343E-02
rms(prec ) = 0.43879E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7167
5.3407 2.8292 2.4694 1.0272 1.0272 1.2146 1.0274 1.0274 1.1144 0.9490
0.8571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45839.50720634
-Hartree energ DENC = -77763.42847342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69738111
PAW double counting = 82557.04130783 -82160.47449214
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.27063946
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19894291 eV
energy without entropy = -847.21053875 energy(sigma->0) = -847.20280819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1029953E-02 (-0.2197894E-04)
number of electron 559.9999858 magnetization
augmentation part 41.6722314 magnetization
Broyden mixing:
rms(total) = 0.26087E-02 rms(broyden)= 0.26068E-02
rms(prec ) = 0.30683E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7232
5.6439 2.8298 2.4591 1.3299 1.3299 1.2460 1.0568 1.0568 0.8715 0.8715
0.9918 0.9918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45839.50720634
-Hartree energ DENC = -77764.48282123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69210621
PAW double counting = 82541.59677497 -82145.03055784
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.21144814
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19997286 eV
energy without entropy = -847.21156870 energy(sigma->0) = -847.20383814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2409
total energy-change (2. order) :-0.7024272E-03 (-0.2860104E-05)
number of electron 559.9999858 magnetization
augmentation part 41.6724660 magnetization
Broyden mixing:
rms(total) = 0.13674E-02 rms(broyden)= 0.13671E-02
rms(prec ) = 0.17387E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8733
6.8998 3.2505 2.5109 2.5109 0.9657 0.9657 1.1737 1.1737 1.0508 1.0508
0.8673 0.9664 0.9664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45839.50720634
-Hartree energ DENC = -77765.15207143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68935868
PAW double counting = 82531.34432650 -82134.77909552
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.53916669
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20067529 eV
energy without entropy = -847.21227113 energy(sigma->0) = -847.20454057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.5681545E-03 (-0.4290911E-05)
number of electron 559.9999858 magnetization
augmentation part 41.6727674 magnetization
Broyden mixing:
rms(total) = 0.73346E-03 rms(broyden)= 0.73266E-03
rms(prec ) = 0.87402E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8556
7.1049 3.3998 2.5972 2.4890 1.2369 1.2369 0.9833 0.9833 1.0241 1.0241
0.8665 0.8665 1.0826 1.0826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45839.50720634
-Hartree energ DENC = -77765.88322866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68676859
PAW double counting = 82523.63696686 -82127.07264536
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.80507804
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20124344 eV
energy without entropy = -847.21283928 energy(sigma->0) = -847.20510872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2643
total energy-change (2. order) :-0.8736478E-04 (-0.3093752E-05)
number of electron 559.9999858 magnetization
augmentation part 41.6725219 magnetization
Broyden mixing:
rms(total) = 0.66916E-03 rms(broyden)= 0.66803E-03
rms(prec ) = 0.74769E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8097
7.3173 3.5086 2.7916 2.4786 1.2533 1.2533 0.9794 0.9794 1.1210 1.1210
0.9269 0.9269 0.9361 0.8292 0.7233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45839.50720634
-Hartree energ DENC = -77766.00621964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68932744
PAW double counting = 82525.50582043 -82128.94110744
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.68512477
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20133081 eV
energy without entropy = -847.21292665 energy(sigma->0) = -847.20519609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3520319E-04 (-0.3188382E-06)
number of electron 559.9999858 magnetization
augmentation part 41.6726577 magnetization
Broyden mixing:
rms(total) = 0.57321E-03 rms(broyden)= 0.57317E-03
rms(prec ) = 0.62436E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8170
7.4068 3.7204 2.7996 2.4437 1.5925 1.2373 1.2373 1.0509 1.0509 0.8665
0.8962 0.8962 0.9479 0.9479 0.9886 0.9886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45839.50720634
-Hartree energ DENC = -77766.04939111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68910835
PAW double counting = 82524.88741849 -82128.32167210
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.64280282
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20136601 eV
energy without entropy = -847.21296185 energy(sigma->0) = -847.20523129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2199825E-04 (-0.2174713E-06)
number of electron 559.9999858 magnetization
augmentation part 41.6727052 magnetization
Broyden mixing:
rms(total) = 0.25770E-03 rms(broyden)= 0.25758E-03
rms(prec ) = 0.29549E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8975
7.8009 4.6578 2.9199 2.4979 2.1968 1.2331 1.2331 0.9812 0.9812 0.9814
0.9814 1.0175 1.0175 1.0252 1.0252 0.8541 0.8541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45839.50720634
-Hartree energ DENC = -77766.09328721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68960713
PAW double counting = 82527.16320326 -82130.59687830
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.60000607
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20138801 eV
energy without entropy = -847.21298385 energy(sigma->0) = -847.20525329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9477553E-05 (-0.1648352E-06)
number of electron 559.9999858 magnetization
augmentation part 41.6727052 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45839.50720634
-Hartree energ DENC = -77766.15812735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69041437
PAW double counting = 82527.64345784 -82131.07687830
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.53623722
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20139748 eV
energy without entropy = -847.21299333 energy(sigma->0) = -847.20526277
--------------------------------------------------------------------------------------------------------
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 -90.3039 2 -90.2963 3 -90.2426 4 -89.9460 5 -90.0589
6 -90.2151 7 -90.4195 8 -90.1755 9 -90.2366 10 -90.2183
11 -89.9168 12 -90.4361 13 -90.2020 14 -90.3700 15 -90.4564
16 -90.2771 17 -91.1973 18 -89.9624 19 -90.3992 20 -90.1866
21 -90.4736 22 -90.2403 23 -90.1673 24 -90.6631 25 -89.9398
26 -90.5845 27 -90.1799 28 -91.1987 29 -90.7919 30 -90.7035
31 -90.5376 32 -75.4310 33 -76.3101 34 -76.1467 35 -75.9990
36 -76.4465 37 -76.1187 38 -76.1382 39 -75.9297 40 -76.0551
41 -76.2399 42 -76.0627 43 -75.7021 44 -76.1926 45 -76.3108
46 -76.1924 47 -76.7506 48 -75.4606 49 -75.9641 50 -76.0973
51 -76.1741 52 -76.4107 53 -76.2070 54 -76.1546 55 -76.2165
56 -76.0419 57 -76.3499 58 -76.0417 59 -76.3638 60 -76.1144
61 -76.0667 62 -76.5272 63 -75.4632 64 -76.5163 65 -76.1287
66 -76.9405 67 -76.5021 68 -76.4306 69 -76.1118 70 -76.6021
71 -76.0651 72 -76.3704 73 -76.0503 74 -76.5476 75 -76.2711
76 -76.7987 77 -76.2883 78 -76.4007 79 -75.4903 80 -76.1104
81 -76.0828 82 -76.5304 83 -76.4829 84 -76.2440 85 -76.1550
86 -76.9498 87 -76.0399 88 -76.5348 89 -76.0319 90 -76.4920
91 -76.1755 92 -76.3143 93 -76.1856 94 -76.3341 95 -76.6341
96 -76.5970 97 -76.3105 98 -76.3971 99 -76.0505 100 -76.4724
101 -74.7215 102 -38.9188 103 -40.6556 104 -38.9543 105 -40.6034
106 -38.9365 107 -40.7079 108 -38.9656 109 -40.6852 110 -40.5001
111 -40.3205 112 -40.5832 113 -40.2838 114 -40.1793 115 -40.7092
116 -38.5273 117 -38.6518
E-fermi : -1.2184 XC(G=0): -6.1513 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4510 2.00000
2 -21.8800 2.00000
3 -21.8679 2.00000
4 -21.7436 2.00000
5 -21.6409 2.00000
6 -21.6139 2.00000
7 -21.5617 2.00000
8 -21.4765 2.00000
9 -21.4552 2.00000
10 -21.4068 2.00000
11 -21.3833 2.00000
12 -21.3582 2.00000
13 -21.2993 2.00000
14 -21.2383 2.00000
15 -21.1288 2.00000
16 -21.1029 2.00000
17 -21.0987 2.00000
18 -21.0791 2.00000
19 -21.0466 2.00000
20 -21.0158 2.00000
21 -20.9539 2.00000
22 -20.8851 2.00000
23 -20.8728 2.00000
24 -20.7832 2.00000
25 -20.7721 2.00000
26 -20.7392 2.00000
27 -20.6394 2.00000
28 -20.5736 2.00000
29 -20.5455 2.00000
30 -20.5068 2.00000
31 -20.4768 2.00000
32 -20.4147 2.00000
33 -20.3967 2.00000
34 -20.3684 2.00000
35 -20.3404 2.00000
36 -20.3261 2.00000
37 -20.3061 2.00000
38 -20.2601 2.00000
39 -20.1994 2.00000
40 -20.1621 2.00000
41 -20.1455 2.00000
42 -20.1310 2.00000
43 -20.1248 2.00000
44 -20.0735 2.00000
45 -20.0629 2.00000
46 -20.0252 2.00000
47 -20.0014 2.00000
48 -19.9752 2.00000
49 -19.9570 2.00000
50 -19.9444 2.00000
51 -19.9284 2.00000
52 -19.9018 2.00000
53 -19.8830 2.00000
54 -19.8555 2.00000
55 -19.8489 2.00000
56 -19.8095 2.00000
57 -19.8028 2.00000
58 -19.7759 2.00000
59 -19.7606 2.00000
60 -19.7332 2.00000
61 -19.7261 2.00000
62 -19.6898 2.00000
63 -19.6760 2.00000
64 -19.6744 2.00000
65 -19.6533 2.00000
66 -19.6468 2.00000
67 -19.5710 2.00000
68 -19.5393 2.00000
69 -19.4970 2.00000
70 -19.3207 2.00000
71 -11.7174 2.00000
72 -11.2934 2.00000
73 -11.1723 2.00000
74 -10.9868 2.00000
75 -10.9374 2.00000
76 -10.9092 2.00000
77 -10.8842 2.00000
78 -10.7764 2.00000
79 -10.7662 2.00000
80 -10.7366 2.00000
81 -10.4991 2.00000
82 -10.1084 2.00000
83 -10.0019 2.00000
84 -9.9844 2.00000
85 -9.9667 2.00000
86 -9.9484 2.00000
87 -9.9343 2.00000
88 -9.8733 2.00000
89 -9.8595 2.00000
90 -9.7242 2.00000
91 -9.6503 2.00000
92 -9.5387 2.00000
93 -9.1525 2.00000
94 -9.0764 2.00000
95 -8.9673 2.00000
96 -8.9335 2.00000
97 -8.8618 2.00000
98 -8.8348 2.00000
99 -8.8146 2.00000
100 -8.7476 2.00000
101 -8.7256 2.00000
102 -8.6501 2.00000
103 -8.5932 2.00000
104 -8.5173 2.00000
105 -8.4705 2.00000
106 -8.3927 2.00000
107 -8.3053 2.00000
108 -8.2370 2.00000
109 -8.1643 2.00000
110 -8.1257 2.00000
111 -8.1138 2.00000
112 -8.0371 2.00000
113 -8.0205 2.00000
114 -7.9901 2.00000
115 -7.9782 2.00000
116 -7.9644 2.00000
117 -7.9418 2.00000
118 -7.9193 2.00000
119 -7.8875 2.00000
120 -7.8812 2.00000
121 -7.8672 2.00000
122 -7.8360 2.00000
123 -7.8097 2.00000
124 -7.7785 2.00000
125 -7.7274 2.00000
126 -7.6919 2.00000
127 -7.6761 2.00000
128 -7.6339 2.00000
129 -7.5993 2.00000
130 -7.5441 2.00000
131 -7.5271 2.00000
132 -7.4782 2.00000
133 -7.4695 2.00000
134 -7.4333 2.00000
135 -7.4179 2.00000
136 -7.3635 2.00000
137 -7.2733 2.00000
138 -7.2474 2.00000
139 -7.1683 2.00000
140 -7.0802 2.00000
141 -6.9484 2.00000
142 -6.6722 2.00000
143 -6.2451 2.00000
144 -6.0216 2.00000
145 -5.9670 2.00000
146 -5.8117 2.00000
147 -5.7466 2.00000
148 -5.7455 2.00000
149 -5.6875 2.00000
150 -5.6637 2.00000
151 -5.6221 2.00000
152 -5.6142 2.00000
153 -5.5604 2.00000
154 -5.5210 2.00000
155 -5.5013 2.00000
156 -5.4690 2.00000
157 -5.4484 2.00000
158 -5.4386 2.00000
159 -5.3961 2.00000
160 -5.3870 2.00000
161 -5.3765 2.00000
162 -5.3610 2.00000
163 -5.3493 2.00000
164 -5.3105 2.00000
165 -5.2416 2.00000
166 -5.2373 2.00000
167 -5.2056 2.00000
168 -5.1744 2.00000
169 -5.1000 2.00000
170 -5.0628 2.00000
171 -5.0489 2.00000
172 -5.0330 2.00000
173 -5.0157 2.00000
174 -4.9943 2.00000
175 -4.9813 2.00000
176 -4.9403 2.00000
177 -4.9145 2.00000
178 -4.8995 2.00000
179 -4.8642 2.00000
180 -4.8533 2.00000
181 -4.8348 2.00000
182 -4.8228 2.00000
183 -4.8059 2.00000
184 -4.7941 2.00000
185 -4.7362 2.00000
186 -4.7234 2.00000
187 -4.7009 2.00000
188 -4.6949 2.00000
189 -4.6822 2.00000
190 -4.6727 2.00000
191 -4.6323 2.00000
192 -4.6042 2.00000
193 -4.5809 2.00000
194 -4.5770 2.00000
195 -4.5331 2.00000
196 -4.5069 2.00000
197 -4.4954 2.00000
198 -4.4588 2.00000
199 -4.4404 2.00000
200 -4.4296 2.00000
201 -4.3940 2.00000
202 -4.3846 2.00000
203 -4.3520 2.00000
204 -4.3322 2.00000
205 -4.3164 2.00000
206 -4.2899 2.00000
207 -4.2780 2.00000
208 -4.2506 2.00000
209 -4.2412 2.00000
210 -4.2133 2.00000
211 -4.1865 2.00000
212 -4.1612 2.00000
213 -4.1336 2.00000
214 -4.1041 2.00000
215 -4.0773 2.00000
216 -4.0469 2.00000
217 -4.0189 2.00000
218 -3.9722 2.00000
219 -3.9674 2.00000
220 -3.9378 2.00000
221 -3.9101 2.00000
222 -3.9009 2.00000
223 -3.8604 2.00000
224 -3.8551 2.00000
225 -3.8421 2.00000
226 -3.8197 2.00000
227 -3.8011 2.00000
228 -3.7765 2.00000
229 -3.7405 2.00000
230 -3.7293 2.00000
231 -3.7071 2.00000
232 -3.6939 2.00000
233 -3.6659 2.00000
234 -3.6507 2.00000
235 -3.6060 2.00000
236 -3.6000 2.00000
237 -3.5689 2.00000
238 -3.5565 2.00000
239 -3.5359 2.00000
240 -3.4941 2.00000
241 -3.4729 2.00000
242 -3.4587 2.00000
243 -3.4328 2.00000
244 -3.4163 2.00000
245 -3.3904 2.00000
246 -3.3803 2.00000
247 -3.3441 2.00000
248 -3.3348 2.00000
249 -3.3094 2.00000
250 -3.2947 2.00000
251 -3.2707 2.00000
252 -3.2557 2.00000
253 -3.2376 2.00000
254 -3.2147 2.00000
255 -3.1955 2.00000
256 -3.1697 2.00000
257 -3.1498 2.00000
258 -3.1312 2.00000
259 -3.0980 2.00000
260 -3.0780 2.00000
261 -3.0742 2.00000
262 -3.0514 2.00000
263 -3.0270 2.00000
264 -3.0061 2.00000
265 -2.9956 2.00000
266 -2.9789 2.00000
267 -2.9642 2.00000
268 -2.9435 2.00000
269 -2.8657 2.00000
270 -2.8386 2.00000
271 -2.8032 2.00000
272 -2.7429 2.00000
273 -2.7118 2.00000
274 -2.6871 2.00000
275 -2.6525 2.00000
276 -2.5544 2.00000
277 -2.4958 2.00000
278 -2.4531 2.00000
279 -2.4181 2.00000
280 -1.3867 1.99993
281 2.5426 -0.00000
282 3.1399 -0.00000
283 3.6235 -0.00000
284 4.0042 -0.00000
285 4.3694 0.00000
286 4.4690 0.00000
287 4.4992 0.00000
288 4.5620 0.00000
289 4.6096 0.00000
290 4.8033 0.00000
291 4.8374 0.00000
292 5.0899 0.00000
293 5.1634 0.00000
294 5.1961 0.00000
295 5.2410 0.00000
296 5.2929 0.00000
297 5.3628 0.00000
298 5.3758 0.00000
299 5.4427 0.00000
300 5.4822 0.00000
301 5.5893 0.00000
302 5.6347 0.00000
303 5.7086 0.00000
304 5.7140 0.00000
305 5.8505 0.00000
306 5.9079 0.00000
307 5.9815 0.00000
308 6.0270 0.00000
309 6.0812 0.00000
310 6.1091 0.00000
311 6.1911 0.00000
312 6.2253 0.00000
313 6.2505 0.00000
314 6.2595 0.00000
315 6.3406 0.00000
316 6.3536 0.00000
317 6.3676 0.00000
318 6.4142 0.00000
319 6.4534 0.00000
320 6.5180 0.00000
321 6.5481 0.00000
322 6.5614 0.00000
323 6.5667 0.00000
324 6.5911 0.00000
325 6.6350 0.00000
326 6.6525 0.00000
327 6.6639 0.00000
328 6.7522 0.00000
329 6.7650 0.00000
330 6.8063 0.00000
331 6.8256 0.00000
332 6.8432 0.00000
333 6.8558 0.00000
334 6.8793 0.00000
335 6.8840 0.00000
336 6.9239 0.00000
337 6.9917 0.00000
338 7.0037 0.00000
339 7.0458 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4340 2.00000
2 -21.9539 2.00000
3 -21.8013 2.00000
4 -21.7096 2.00000
5 -21.6915 2.00000
6 -21.5919 2.00000
7 -21.5479 2.00000
8 -21.5076 2.00000
9 -21.4253 2.00000
10 -21.3793 2.00000
11 -21.3503 2.00000
12 -21.3134 2.00000
13 -21.2949 2.00000
14 -21.2854 2.00000
15 -21.2559 2.00000
16 -21.2312 2.00000
17 -21.2004 2.00000
18 -21.1727 2.00000
19 -20.9878 2.00000
20 -20.9617 2.00000
21 -20.8542 2.00000
22 -20.8228 2.00000
23 -20.8138 2.00000
24 -20.7780 2.00000
25 -20.7025 2.00000
26 -20.6756 2.00000
27 -20.6422 2.00000
28 -20.6000 2.00000
29 -20.5842 2.00000
30 -20.5413 2.00000
31 -20.4683 2.00000
32 -20.4377 2.00000
33 -20.4118 2.00000
34 -20.3573 2.00000
35 -20.3109 2.00000
36 -20.2979 2.00000
37 -20.2414 2.00000
38 -20.2326 2.00000
39 -20.2072 2.00000
40 -20.1965 2.00000
41 -20.1629 2.00000
42 -20.1295 2.00000
43 -20.0957 2.00000
44 -20.0732 2.00000
45 -20.0299 2.00000
46 -20.0160 2.00000
47 -20.0072 2.00000
48 -19.9833 2.00000
49 -19.9698 2.00000
50 -19.9606 2.00000
51 -19.9274 2.00000
52 -19.9141 2.00000
53 -19.8858 2.00000
54 -19.8714 2.00000
55 -19.8488 2.00000
56 -19.8182 2.00000
57 -19.8102 2.00000
58 -19.7689 2.00000
59 -19.7551 2.00000
60 -19.7441 2.00000
61 -19.7313 2.00000
62 -19.7245 2.00000
63 -19.7199 2.00000
64 -19.6749 2.00000
65 -19.6634 2.00000
66 -19.6422 2.00000
67 -19.5619 2.00000
68 -19.5380 2.00000
69 -19.4967 2.00000
70 -19.3208 2.00000
71 -11.5059 2.00000
72 -11.3810 2.00000
73 -11.2154 2.00000
74 -11.0801 2.00000
75 -10.9857 2.00000
76 -10.9169 2.00000
77 -10.6993 2.00000
78 -10.6517 2.00000
79 -10.5966 2.00000
80 -10.5775 2.00000
81 -10.5661 2.00000
82 -10.5105 2.00000
83 -10.4251 2.00000
84 -10.3507 2.00000
85 -10.0296 2.00000
86 -9.9559 2.00000
87 -9.8719 2.00000
88 -9.7737 2.00000
89 -9.6502 2.00000
90 -9.3309 2.00000
91 -9.2669 2.00000
92 -9.2164 2.00000
93 -9.1834 2.00000
94 -9.1613 2.00000
95 -9.1504 2.00000
96 -9.1112 2.00000
97 -9.0740 2.00000
98 -8.9452 2.00000
99 -8.8217 2.00000
100 -8.7783 2.00000
101 -8.7338 2.00000
102 -8.6707 2.00000
103 -8.6094 2.00000
104 -8.5394 2.00000
105 -8.4715 2.00000
106 -8.3556 2.00000
107 -8.2457 2.00000
108 -8.2383 2.00000
109 -8.1481 2.00000
110 -8.1053 2.00000
111 -8.0835 2.00000
112 -8.0290 2.00000
113 -8.0243 2.00000
114 -8.0167 2.00000
115 -7.9912 2.00000
116 -7.9534 2.00000
117 -7.9184 2.00000
118 -7.9098 2.00000
119 -7.8735 2.00000
120 -7.8587 2.00000
121 -7.8273 2.00000
122 -7.8042 2.00000
123 -7.7733 2.00000
124 -7.7410 2.00000
125 -7.7294 2.00000
126 -7.7106 2.00000
127 -7.6951 2.00000
128 -7.6581 2.00000
129 -7.6355 2.00000
130 -7.5618 2.00000
131 -7.5596 2.00000
132 -7.5024 2.00000
133 -7.4559 2.00000
134 -7.4411 2.00000
135 -7.4274 2.00000
136 -7.4078 2.00000
137 -7.3289 2.00000
138 -7.2189 2.00000
139 -7.1359 2.00000
140 -7.0803 2.00000
141 -6.9354 2.00000
142 -6.7113 2.00000
143 -6.1734 2.00000
144 -6.0428 2.00000
145 -5.9474 2.00000
146 -5.8353 2.00000
147 -5.7674 2.00000
148 -5.7215 2.00000
149 -5.6963 2.00000
150 -5.6757 2.00000
151 -5.6506 2.00000
152 -5.6167 2.00000
153 -5.5575 2.00000
154 -5.5362 2.00000
155 -5.5087 2.00000
156 -5.4656 2.00000
157 -5.4351 2.00000
158 -5.3815 2.00000
159 -5.3518 2.00000
160 -5.3452 2.00000
161 -5.3261 2.00000
162 -5.3182 2.00000
163 -5.2880 2.00000
164 -5.2466 2.00000
165 -5.2413 2.00000
166 -5.2079 2.00000
167 -5.1861 2.00000
168 -5.1723 2.00000
169 -5.1330 2.00000
170 -5.1185 2.00000
171 -5.1153 2.00000
172 -5.0669 2.00000
173 -5.0564 2.00000
174 -5.0385 2.00000
175 -5.0056 2.00000
176 -4.9945 2.00000
177 -4.9783 2.00000
178 -4.9507 2.00000
179 -4.9197 2.00000
180 -4.8722 2.00000
181 -4.8419 2.00000
182 -4.8357 2.00000
183 -4.8104 2.00000
184 -4.7628 2.00000
185 -4.7513 2.00000
186 -4.7341 2.00000
187 -4.6825 2.00000
188 -4.6748 2.00000
189 -4.6463 2.00000
190 -4.6227 2.00000
191 -4.6013 2.00000
192 -4.5775 2.00000
193 -4.5333 2.00000
194 -4.5174 2.00000
195 -4.5074 2.00000
196 -4.4938 2.00000
197 -4.4764 2.00000
198 -4.4657 2.00000
199 -4.4406 2.00000
200 -4.4247 2.00000
201 -4.3887 2.00000
202 -4.3596 2.00000
203 -4.3558 2.00000
204 -4.3339 2.00000
205 -4.2980 2.00000
206 -4.2846 2.00000
207 -4.2607 2.00000
208 -4.2285 2.00000
209 -4.2251 2.00000
210 -4.2120 2.00000
211 -4.1622 2.00000
212 -4.1483 2.00000
213 -4.1256 2.00000
214 -4.1096 2.00000
215 -4.0814 2.00000
216 -4.0705 2.00000
217 -4.0568 2.00000
218 -4.0512 2.00000
219 -3.9693 2.00000
220 -3.9505 2.00000
221 -3.9089 2.00000
222 -3.8719 2.00000
223 -3.8591 2.00000
224 -3.8547 2.00000
225 -3.8371 2.00000
226 -3.8226 2.00000
227 -3.8140 2.00000
228 -3.8087 2.00000
229 -3.7779 2.00000
230 -3.7354 2.00000
231 -3.7301 2.00000
232 -3.7113 2.00000
233 -3.6717 2.00000
234 -3.6674 2.00000
235 -3.6506 2.00000
236 -3.6200 2.00000
237 -3.5978 2.00000
238 -3.5644 2.00000
239 -3.5376 2.00000
240 -3.5221 2.00000
241 -3.4896 2.00000
242 -3.4526 2.00000
243 -3.4310 2.00000
244 -3.3807 2.00000
245 -3.3658 2.00000
246 -3.3481 2.00000
247 -3.3398 2.00000
248 -3.3254 2.00000
249 -3.2942 2.00000
250 -3.2928 2.00000
251 -3.2712 2.00000
252 -3.2549 2.00000
253 -3.2360 2.00000
254 -3.2040 2.00000
255 -3.1786 2.00000
256 -3.1649 2.00000
257 -3.1309 2.00000
258 -3.1093 2.00000
259 -3.0863 2.00000
260 -3.0766 2.00000
261 -3.0674 2.00000
262 -3.0540 2.00000
263 -3.0385 2.00000
264 -3.0072 2.00000
265 -2.9874 2.00000
266 -2.9776 2.00000
267 -2.9507 2.00000
268 -2.9225 2.00000
269 -2.8770 2.00000
270 -2.8727 2.00000
271 -2.8020 2.00000
272 -2.7790 2.00000
273 -2.7269 2.00000
274 -2.6517 2.00000
275 -2.6260 2.00000
276 -2.5778 2.00000
277 -2.5085 2.00000
278 -2.4601 2.00000
279 -2.4575 2.00000
280 -1.3866 1.99955
281 2.8299 -0.00000
282 3.5629 -0.00000
283 3.6647 -0.00000
284 3.7250 -0.00000
285 3.9715 -0.00000
286 4.1771 0.00000
287 4.3285 0.00000
288 4.7480 0.00000
289 4.7600 0.00000
290 4.7741 0.00000
291 4.8315 0.00000
292 4.8558 0.00000
293 4.9141 0.00000
294 5.0858 0.00000
295 5.1536 0.00000
296 5.3030 0.00000
297 5.3695 0.00000
298 5.4496 0.00000
299 5.5542 0.00000
300 5.6304 0.00000
301 5.6732 0.00000
302 5.7289 0.00000
303 5.7723 0.00000
304 5.7851 0.00000
305 5.8098 0.00000
306 5.8908 0.00000
307 5.9861 0.00000
308 6.0657 0.00000
309 6.0999 0.00000
310 6.1326 0.00000
311 6.1547 0.00000
312 6.1808 0.00000
313 6.2516 0.00000
314 6.2900 0.00000
315 6.3015 0.00000
316 6.3659 0.00000
317 6.4129 0.00000
318 6.4395 0.00000
319 6.5109 0.00000
320 6.5327 0.00000
321 6.5530 0.00000
322 6.5921 0.00000
323 6.6285 0.00000
324 6.6522 0.00000
325 6.6685 0.00000
326 6.7141 0.00000
327 6.7434 0.00000
328 6.7625 0.00000
329 6.7910 0.00000
330 6.8121 0.00000
331 6.8302 0.00000
332 6.8592 0.00000
333 6.8709 0.00000
334 6.9073 0.00000
335 6.9315 0.00000
336 6.9444 0.00000
337 6.9691 0.00000
338 7.0060 0.00000
339 7.0717 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.4393 2.00000
2 -21.8854 2.00000
3 -21.8389 2.00000
4 -21.7500 2.00000
5 -21.7131 2.00000
6 -21.5662 2.00000
7 -21.5439 2.00000
8 -21.4888 2.00000
9 -21.4498 2.00000
10 -21.3602 2.00000
11 -21.3581 2.00000
12 -21.3350 2.00000
13 -21.2911 2.00000
14 -21.2839 2.00000
15 -21.2522 2.00000
16 -21.2248 2.00000
17 -21.1989 2.00000
18 -21.1077 2.00000
19 -21.0078 2.00000
20 -20.9724 2.00000
21 -20.8911 2.00000
22 -20.8653 2.00000
23 -20.7915 2.00000
24 -20.7632 2.00000
25 -20.7256 2.00000
26 -20.6873 2.00000
27 -20.6344 2.00000
28 -20.5857 2.00000
29 -20.5684 2.00000
30 -20.5337 2.00000
31 -20.4878 2.00000
32 -20.4627 2.00000
33 -20.4037 2.00000
34 -20.3623 2.00000
35 -20.3236 2.00000
36 -20.2750 2.00000
37 -20.2365 2.00000
38 -20.2299 2.00000
39 -20.2178 2.00000
40 -20.2063 2.00000
41 -20.1689 2.00000
42 -20.1280 2.00000
43 -20.0871 2.00000
44 -20.0416 2.00000
45 -20.0345 2.00000
46 -20.0187 2.00000
47 -19.9976 2.00000
48 -19.9676 2.00000
49 -19.9433 2.00000
50 -19.9400 2.00000
51 -19.9041 2.00000
52 -19.8963 2.00000
53 -19.8832 2.00000
54 -19.8651 2.00000
55 -19.8443 2.00000
56 -19.8400 2.00000
57 -19.8230 2.00000
58 -19.7846 2.00000
59 -19.7706 2.00000
60 -19.7659 2.00000
61 -19.7497 2.00000
62 -19.7362 2.00000
63 -19.6821 2.00000
64 -19.6588 2.00000
65 -19.6445 2.00000
66 -19.6220 2.00000
67 -19.6126 2.00000
68 -19.5834 2.00000
69 -19.4851 2.00000
70 -19.3209 2.00000
71 -11.5390 2.00000
72 -11.4347 2.00000
73 -11.2186 2.00000
74 -11.0482 2.00000
75 -10.8927 2.00000
76 -10.8765 2.00000
77 -10.7457 2.00000
78 -10.6607 2.00000
79 -10.5956 2.00000
80 -10.5204 2.00000
81 -10.5136 2.00000
82 -10.5006 2.00000
83 -10.4685 2.00000
84 -10.4505 2.00000
85 -9.9955 2.00000
86 -9.9412 2.00000
87 -9.9115 2.00000
88 -9.8616 2.00000
89 -9.4171 2.00000
90 -9.3459 2.00000
91 -9.3269 2.00000
92 -9.2620 2.00000
93 -9.2117 2.00000
94 -9.1864 2.00000
95 -9.1239 2.00000
96 -9.1048 2.00000
97 -9.0878 2.00000
98 -8.9150 2.00000
99 -8.8615 2.00000
100 -8.7280 2.00000
101 -8.6187 2.00000
102 -8.5560 2.00000
103 -8.4757 2.00000
104 -8.4600 2.00000
105 -8.4222 2.00000
106 -8.3924 2.00000
107 -8.3689 2.00000
108 -8.3574 2.00000
109 -8.3061 2.00000
110 -8.2107 2.00000
111 -8.1726 2.00000
112 -8.1320 2.00000
113 -8.0718 2.00000
114 -8.0174 2.00000
115 -7.9732 2.00000
116 -7.9480 2.00000
117 -7.9219 2.00000
118 -7.8711 2.00000
119 -7.8511 2.00000
120 -7.8363 2.00000
121 -7.8193 2.00000
122 -7.7924 2.00000
123 -7.7647 2.00000
124 -7.7448 2.00000
125 -7.7234 2.00000
126 -7.7161 2.00000
127 -7.6750 2.00000
128 -7.6427 2.00000
129 -7.6049 2.00000
130 -7.5991 2.00000
131 -7.5795 2.00000
132 -7.5134 2.00000
133 -7.4919 2.00000
134 -7.4305 2.00000
135 -7.3818 2.00000
136 -7.3632 2.00000
137 -7.3489 2.00000
138 -7.2390 2.00000
139 -7.1721 2.00000
140 -7.0795 2.00000
141 -6.9597 2.00000
142 -6.6656 2.00000
143 -6.1972 2.00000
144 -6.0357 2.00000
145 -5.9659 2.00000
146 -5.8822 2.00000
147 -5.7585 2.00000
148 -5.6747 2.00000
149 -5.6425 2.00000
150 -5.5978 2.00000
151 -5.5889 2.00000
152 -5.5646 2.00000
153 -5.5470 2.00000
154 -5.5337 2.00000
155 -5.5017 2.00000
156 -5.4735 2.00000
157 -5.4505 2.00000
158 -5.4133 2.00000
159 -5.3994 2.00000
160 -5.3820 2.00000
161 -5.3493 2.00000
162 -5.3195 2.00000
163 -5.2979 2.00000
164 -5.2464 2.00000
165 -5.2065 2.00000
166 -5.1799 2.00000
167 -5.1689 2.00000
168 -5.1479 2.00000
169 -5.1329 2.00000
170 -5.1066 2.00000
171 -5.0762 2.00000
172 -5.0609 2.00000
173 -5.0360 2.00000
174 -5.0145 2.00000
175 -4.9958 2.00000
176 -4.9605 2.00000
177 -4.9379 2.00000
178 -4.9228 2.00000
179 -4.8993 2.00000
180 -4.8566 2.00000
181 -4.8387 2.00000
182 -4.8078 2.00000
183 -4.8006 2.00000
184 -4.7764 2.00000
185 -4.7581 2.00000
186 -4.7435 2.00000
187 -4.7231 2.00000
188 -4.6978 2.00000
189 -4.6835 2.00000
190 -4.6735 2.00000
191 -4.6374 2.00000
192 -4.6327 2.00000
193 -4.5912 2.00000
194 -4.5708 2.00000
195 -4.5462 2.00000
196 -4.5145 2.00000
197 -4.4935 2.00000
198 -4.4714 2.00000
199 -4.4452 2.00000
200 -4.4101 2.00000
201 -4.3758 2.00000
202 -4.3554 2.00000
203 -4.3346 2.00000
204 -4.3170 2.00000
205 -4.2835 2.00000
206 -4.2601 2.00000
207 -4.2353 2.00000
208 -4.2040 2.00000
209 -4.1967 2.00000
210 -4.1563 2.00000
211 -4.1473 2.00000
212 -4.1270 2.00000
213 -4.1205 2.00000
214 -4.0932 2.00000
215 -4.0661 2.00000
216 -4.0566 2.00000
217 -4.0344 2.00000
218 -4.0103 2.00000
219 -3.9969 2.00000
220 -3.9833 2.00000
221 -3.9751 2.00000
222 -3.9300 2.00000
223 -3.9268 2.00000
224 -3.9202 2.00000
225 -3.8829 2.00000
226 -3.8486 2.00000
227 -3.8295 2.00000
228 -3.7906 2.00000
229 -3.7344 2.00000
230 -3.7216 2.00000
231 -3.6942 2.00000
232 -3.6871 2.00000
233 -3.6842 2.00000
234 -3.6585 2.00000
235 -3.6224 2.00000
236 -3.5923 2.00000
237 -3.5905 2.00000
238 -3.5746 2.00000
239 -3.5071 2.00000
240 -3.4729 2.00000
241 -3.4586 2.00000
242 -3.4380 2.00000
243 -3.4213 2.00000
244 -3.4065 2.00000
245 -3.4028 2.00000
246 -3.3358 2.00000
247 -3.3273 2.00000
248 -3.3218 2.00000
249 -3.3010 2.00000
250 -3.2852 2.00000
251 -3.2598 2.00000
252 -3.2566 2.00000
253 -3.2352 2.00000
254 -3.2087 2.00000
255 -3.1938 2.00000
256 -3.1700 2.00000
257 -3.1689 2.00000
258 -3.1325 2.00000
259 -3.1256 2.00000
260 -3.0984 2.00000
261 -3.0943 2.00000
262 -3.0678 2.00000
263 -3.0367 2.00000
264 -2.9919 2.00000
265 -2.9754 2.00000
266 -2.9499 2.00000
267 -2.9465 2.00000
268 -2.9145 2.00000
269 -2.8914 2.00000
270 -2.8730 2.00000
271 -2.8599 2.00000
272 -2.7641 2.00000
273 -2.7050 2.00000
274 -2.6716 2.00000
275 -2.6169 2.00000
276 -2.6061 2.00000
277 -2.4848 2.00000
278 -2.4740 2.00000
279 -2.4396 2.00000
280 -1.3870 2.00057
281 3.0243 -0.00000
282 3.2787 -0.00000
283 3.6287 -0.00000
284 3.6764 -0.00000
285 4.0775 -0.00000
286 4.1037 -0.00000
287 4.4146 0.00000
288 4.6311 0.00000
289 4.7609 0.00000
290 4.7799 0.00000
291 4.8072 0.00000
292 4.8338 0.00000
293 5.0653 0.00000
294 5.1434 0.00000
295 5.2534 0.00000
296 5.3066 0.00000
297 5.3775 0.00000
298 5.4785 0.00000
299 5.5230 0.00000
300 5.5897 0.00000
301 5.6541 0.00000
302 5.6653 0.00000
303 5.7374 0.00000
304 5.7884 0.00000
305 5.8829 0.00000
306 5.9025 0.00000
307 5.9327 0.00000
308 5.9975 0.00000
309 6.0298 0.00000
310 6.1065 0.00000
311 6.1845 0.00000
312 6.2453 0.00000
313 6.2883 0.00000
314 6.3060 0.00000
315 6.3847 0.00000
316 6.3912 0.00000
317 6.4171 0.00000
318 6.4645 0.00000
319 6.4666 0.00000
320 6.4883 0.00000
321 6.5285 0.00000
322 6.5353 0.00000
323 6.6119 0.00000
324 6.6373 0.00000
325 6.6534 0.00000
326 6.6711 0.00000
327 6.7275 0.00000
328 6.7559 0.00000
329 6.7794 0.00000
330 6.7936 0.00000
331 6.8058 0.00000
332 6.8345 0.00000
333 6.8523 0.00000
334 6.9355 0.00000
335 6.9400 0.00000
336 6.9764 0.00000
337 6.9945 0.00000
338 7.0307 0.00000
339 7.0601 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.4233 2.00000
2 -21.9266 2.00000
3 -21.8023 2.00000
4 -21.7224 2.00000
5 -21.6612 2.00000
6 -21.6393 2.00000
7 -21.5535 2.00000
8 -21.4962 2.00000
9 -21.4706 2.00000
10 -21.4377 2.00000
11 -21.3830 2.00000
12 -21.3591 2.00000
13 -21.2981 2.00000
14 -21.2793 2.00000
15 -21.2136 2.00000
16 -21.1716 2.00000
17 -21.1348 2.00000
18 -21.0963 2.00000
19 -21.0635 2.00000
20 -20.9666 2.00000
21 -20.9409 2.00000
22 -20.9007 2.00000
23 -20.8086 2.00000
24 -20.7715 2.00000
25 -20.7124 2.00000
26 -20.6631 2.00000
27 -20.6312 2.00000
28 -20.5617 2.00000
29 -20.5148 2.00000
30 -20.4844 2.00000
31 -20.4526 2.00000
32 -20.4197 2.00000
33 -20.3994 2.00000
34 -20.3769 2.00000
35 -20.3567 2.00000
36 -20.3101 2.00000
37 -20.2384 2.00000
38 -20.2021 2.00000
39 -20.1702 2.00000
40 -20.1280 2.00000
41 -20.1086 2.00000
42 -20.1023 2.00000
43 -20.0887 2.00000
44 -20.0667 2.00000
45 -20.0560 2.00000
46 -20.0519 2.00000
47 -20.0225 2.00000
48 -19.9920 2.00000
49 -19.9729 2.00000
50 -19.9427 2.00000
51 -19.9339 2.00000
52 -19.9082 2.00000
53 -19.8872 2.00000
54 -19.8695 2.00000
55 -19.8483 2.00000
56 -19.8349 2.00000
57 -19.8247 2.00000
58 -19.7915 2.00000
59 -19.7690 2.00000
60 -19.7522 2.00000
61 -19.7415 2.00000
62 -19.7369 2.00000
63 -19.7320 2.00000
64 -19.7168 2.00000
65 -19.6319 2.00000
66 -19.6127 2.00000
67 -19.6064 2.00000
68 -19.5812 2.00000
69 -19.4842 2.00000
70 -19.3209 2.00000
71 -11.3934 2.00000
72 -11.2150 2.00000
73 -11.1526 2.00000
74 -11.0973 2.00000
75 -11.0647 2.00000
76 -10.8947 2.00000
77 -10.8421 2.00000
78 -10.8234 2.00000
79 -10.7540 2.00000
80 -10.7027 2.00000
81 -10.4985 2.00000
82 -10.4231 2.00000
83 -10.3239 2.00000
84 -10.2915 2.00000
85 -10.0211 2.00000
86 -9.9765 2.00000
87 -9.8472 2.00000
88 -9.7222 2.00000
89 -9.5409 2.00000
90 -9.4594 2.00000
91 -9.4317 2.00000
92 -9.2723 2.00000
93 -9.2392 2.00000
94 -9.1247 2.00000
95 -9.0798 2.00000
96 -8.9810 2.00000
97 -8.9250 2.00000
98 -8.8451 2.00000
99 -8.7884 2.00000
100 -8.7589 2.00000
101 -8.7093 2.00000
102 -8.6929 2.00000
103 -8.6084 2.00000
104 -8.4710 2.00000
105 -8.4428 2.00000
106 -8.4202 2.00000
107 -8.3482 2.00000
108 -8.3185 2.00000
109 -8.3130 2.00000
110 -8.2173 2.00000
111 -8.1619 2.00000
112 -8.0662 2.00000
113 -7.9859 2.00000
114 -7.9807 2.00000
115 -7.9615 2.00000
116 -7.9363 2.00000
117 -7.9173 2.00000
118 -7.9036 2.00000
119 -7.8754 2.00000
120 -7.8456 2.00000
121 -7.8161 2.00000
122 -7.8050 2.00000
123 -7.7731 2.00000
124 -7.7628 2.00000
125 -7.7242 2.00000
126 -7.6895 2.00000
127 -7.6788 2.00000
128 -7.6448 2.00000
129 -7.6367 2.00000
130 -7.6056 2.00000
131 -7.5824 2.00000
132 -7.5064 2.00000
133 -7.5006 2.00000
134 -7.4457 2.00000
135 -7.4057 2.00000
136 -7.3881 2.00000
137 -7.3756 2.00000
138 -7.1935 2.00000
139 -7.1567 2.00000
140 -7.0794 2.00000
141 -6.9540 2.00000
142 -6.7104 2.00000
143 -6.1217 2.00000
144 -6.0375 2.00000
145 -5.9380 2.00000
146 -5.8509 2.00000
147 -5.7520 2.00000
148 -5.7358 2.00000
149 -5.6647 2.00000
150 -5.6155 2.00000
151 -5.5982 2.00000
152 -5.5593 2.00000
153 -5.5444 2.00000
154 -5.5069 2.00000
155 -5.4983 2.00000
156 -5.4962 2.00000
157 -5.4337 2.00000
158 -5.4044 2.00000
159 -5.3738 2.00000
160 -5.3339 2.00000
161 -5.3068 2.00000
162 -5.3031 2.00000
163 -5.2771 2.00000
164 -5.2523 2.00000
165 -5.2330 2.00000
166 -5.2226 2.00000
167 -5.1990 2.00000
168 -5.1678 2.00000
169 -5.1559 2.00000
170 -5.1276 2.00000
171 -5.1106 2.00000
172 -5.0859 2.00000
173 -5.0470 2.00000
174 -5.0100 2.00000
175 -4.9927 2.00000
176 -4.9320 2.00000
177 -4.9178 2.00000
178 -4.9040 2.00000
179 -4.8794 2.00000
180 -4.8522 2.00000
181 -4.8361 2.00000
182 -4.8213 2.00000
183 -4.8110 2.00000
184 -4.8030 2.00000
185 -4.7646 2.00000
186 -4.7542 2.00000
187 -4.7380 2.00000
188 -4.7159 2.00000
189 -4.6759 2.00000
190 -4.6629 2.00000
191 -4.6492 2.00000
192 -4.6172 2.00000
193 -4.5734 2.00000
194 -4.5595 2.00000
195 -4.5297 2.00000
196 -4.4711 2.00000
197 -4.4469 2.00000
198 -4.4382 2.00000
199 -4.4139 2.00000
200 -4.3967 2.00000
201 -4.3661 2.00000
202 -4.3378 2.00000
203 -4.3342 2.00000
204 -4.2981 2.00000
205 -4.2640 2.00000
206 -4.2529 2.00000
207 -4.2258 2.00000
208 -4.2063 2.00000
209 -4.1890 2.00000
210 -4.1873 2.00000
211 -4.1807 2.00000
212 -4.1500 2.00000
213 -4.1420 2.00000
214 -4.1348 2.00000
215 -4.1079 2.00000
216 -4.0494 2.00000
217 -4.0283 2.00000
218 -4.0008 2.00000
219 -3.9719 2.00000
220 -3.9550 2.00000
221 -3.9445 2.00000
222 -3.9269 2.00000
223 -3.8961 2.00000
224 -3.8899 2.00000
225 -3.8665 2.00000
226 -3.8567 2.00000
227 -3.8190 2.00000
228 -3.8105 2.00000
229 -3.7790 2.00000
230 -3.7722 2.00000
231 -3.7208 2.00000
232 -3.7142 2.00000
233 -3.7015 2.00000
234 -3.6764 2.00000
235 -3.6658 2.00000
236 -3.6267 2.00000
237 -3.5988 2.00000
238 -3.5617 2.00000
239 -3.5523 2.00000
240 -3.5265 2.00000
241 -3.4993 2.00000
242 -3.4679 2.00000
243 -3.4160 2.00000
244 -3.3927 2.00000
245 -3.3799 2.00000
246 -3.3335 2.00000
247 -3.3222 2.00000
248 -3.3144 2.00000
249 -3.2888 2.00000
250 -3.2603 2.00000
251 -3.2331 2.00000
252 -3.2240 2.00000
253 -3.2095 2.00000
254 -3.1867 2.00000
255 -3.1812 2.00000
256 -3.1604 2.00000
257 -3.1379 2.00000
258 -3.1270 2.00000
259 -3.1105 2.00000
260 -3.0979 2.00000
261 -3.0651 2.00000
262 -3.0554 2.00000
263 -3.0338 2.00000
264 -2.9884 2.00000
265 -2.9873 2.00000
266 -2.9553 2.00000
267 -2.9340 2.00000
268 -2.9241 2.00000
269 -2.8912 2.00000
270 -2.8772 2.00000
271 -2.8713 2.00000
272 -2.7958 2.00000
273 -2.7221 2.00000
274 -2.7138 2.00000
275 -2.5680 2.00000
276 -2.5506 2.00000
277 -2.5298 2.00000
278 -2.4952 2.00000
279 -2.4869 2.00000
280 -1.3868 1.99995
281 3.2419 -0.00000
282 3.5286 -0.00000
283 4.0023 -0.00000
284 4.0533 -0.00000
285 4.0924 -0.00000
286 4.1117 0.00000
287 4.1243 0.00000
288 4.1978 0.00000
289 4.4243 0.00000
290 4.4793 0.00000
291 4.6518 0.00000
292 4.6816 0.00000
293 4.8235 0.00000
294 4.9882 0.00000
295 5.1054 0.00000
296 5.2137 0.00000
297 5.3074 0.00000
298 5.3785 0.00000
299 5.4779 0.00000
300 5.6135 0.00000
301 5.6482 0.00000
302 5.6632 0.00000
303 5.7255 0.00000
304 5.8380 0.00000
305 5.9806 0.00000
306 6.0016 0.00000
307 6.1178 0.00000
308 6.1252 0.00000
309 6.2023 0.00000
310 6.2648 0.00000
311 6.2735 0.00000
312 6.3194 0.00000
313 6.3294 0.00000
314 6.3716 0.00000
315 6.3977 0.00000
316 6.4637 0.00000
317 6.4791 0.00000
318 6.5142 0.00000
319 6.5401 0.00000
320 6.5609 0.00000
321 6.5885 0.00000
322 6.6338 0.00000
323 6.6821 0.00000
324 6.7145 0.00000
325 6.7190 0.00000
326 6.7547 0.00000
327 6.7599 0.00000
328 6.7860 0.00000
329 6.8104 0.00000
330 6.8644 0.00000
331 6.8878 0.00000
332 6.8976 0.00000
333 6.9177 0.00000
334 6.9393 0.00000
335 6.9493 0.00000
336 6.9834 0.00000
337 6.9911 0.00000
338 6.9997 0.00000
339 7.0706 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
19.210 26.806 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.806 37.411 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.988 -0.000 0.000
-0.000 -0.001 -0.000 4.283 -0.000 -0.000 7.988 -0.000
-0.001 -0.002 0.000 -0.000 4.283 0.000 -0.000 7.988
-0.004 -0.005 7.988 -0.000 0.000 14.908 -0.001 0.000
-0.001 -0.001 -0.000 7.988 -0.000 -0.001 14.907 -0.001
-0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.907
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.200 0.017 0.074 -0.082 -0.008 -0.032
-7.077 3.881 -0.118 -0.011 -0.041 0.047 0.005 0.019
0.200 -0.118 5.978 0.057 -0.119 -1.968 -0.014 0.046
0.017 -0.011 0.057 6.440 0.023 -0.014 -2.147 -0.010
0.074 -0.041 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.005 0.736 0.003
-0.032 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57497.92778 57444.38626-69102.99539 -95.26703 436.54556 -164.14012
Hartree 67438.66454 67148.23308-56820.62208 -4.41536 461.96857 -107.01378
E(xc) -2610.86441 -2609.37308 -2610.96037 0.53873 -0.14849 -0.36256
Local ************************118021.49965 101.94115 -916.81741 241.17755
n-local -800.12281 -795.29797 -780.55542 -10.83890 -4.15940 0.01308
augment 335.35143 332.19858 329.56821 1.11377 1.53947 1.90661
Kinetic 10530.88217 10479.43259 10438.27339 15.04241 23.18587 27.13954
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.2489087 -24.7239860 -42.1948237 8.1147702 2.1141602 -1.2796722
in kB -13.1436239 -17.8072441 -30.3904689 5.8445954 1.5227062 -0.9216732
external PRESSURE = -20.4471123 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
-----------------------------------------------------------------------------------------------
0.487E+01 0.111E+02 0.733E+02 -.441E+01 -.103E+02 -.732E+02 -.447E+00 -.742E+00 -.425E-01 -.176E-04 -.110E-03 -.271E-03
0.232E+01 0.782E+01 0.231E+03 -.248E+01 -.762E+01 -.231E+03 0.778E-01 -.258E+00 -.309E+00 -.205E-04 -.549E-04 0.166E-03
0.448E+02 0.564E+02 -.458E+03 -.447E+02 -.575E+02 0.458E+03 -.386E-01 0.102E+01 0.208E+00 0.166E-04 -.297E-03 0.408E-03
0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.892E-04 -.272E-04 0.182E-03
0.185E+02 0.953E-01 -.775E+02 -.156E+02 0.130E+01 0.781E+02 -.291E+01 -.870E+00 -.115E+01 -.931E-04 -.624E-04 -.494E-03
0.814E+01 0.281E+00 0.375E+03 -.796E+01 -.991E-01 -.375E+03 -.188E+00 -.170E+00 0.289E+00 -.744E-04 -.301E-04 0.387E-03
-.665E+01 0.456E+01 -.214E+03 0.424E-01 -.179E+01 0.215E+03 0.661E+01 -.275E+01 -.803E+00 0.891E-04 -.144E-03 -.140E-03
-.397E+00 -.197E+00 0.740E+02 0.265E+00 -.318E-01 -.737E+02 0.195E-01 -.894E-02 0.111E-01 0.558E-05 0.610E-04 -.238E-03
-.326E+00 0.558E+01 0.227E+03 0.193E+00 -.523E+01 -.227E+03 0.103E+00 -.347E+00 -.266E+00 0.213E-05 -.768E-05 0.211E-03
0.250E+02 -.665E+02 -.453E+03 -.271E+02 0.653E+02 0.452E+03 0.207E+01 0.114E+01 0.801E+00 0.717E-04 0.372E-03 0.857E-03
0.329E+01 -.146E+02 0.509E+03 -.352E+01 0.172E+02 -.510E+03 0.230E+00 -.262E+01 0.162E+01 0.836E-04 0.228E-03 0.440E-04
0.962E+01 0.329E+01 -.104E+03 -.912E+01 -.372E+01 0.103E+03 -.114E+00 0.243E+00 0.905E+00 -.136E-03 0.507E-04 -.237E-03
0.661E+01 -.218E+01 0.373E+03 -.655E+01 0.217E+01 -.374E+03 -.764E-01 -.197E-01 0.374E+00 -.738E-04 0.126E-03 0.356E-03
0.209E+01 0.231E+02 -.271E+03 -.175E+01 -.217E+02 0.273E+03 -.318E+00 -.147E+01 -.140E+01 -.210E-04 0.752E-04 0.149E-04
-.408E+01 -.162E+01 0.813E+02 0.415E+01 0.117E+01 -.818E+02 -.333E-01 0.412E+00 0.261E+00 0.572E-04 -.848E-04 -.195E-03
-.650E+01 0.635E+01 0.227E+03 0.650E+01 -.606E+01 -.227E+03 0.690E-01 -.317E+00 0.247E+00 -.215E-05 -.271E-04 0.176E-03
-.461E+02 0.865E+02 -.495E+03 0.433E+02 -.826E+02 0.493E+03 0.288E+01 -.389E+01 0.251E+01 -.145E-04 -.201E-03 0.248E-03
-.601E+01 -.429E+01 0.511E+03 0.561E+01 0.709E+01 -.513E+03 0.439E+00 -.281E+01 0.157E+01 0.475E-04 -.107E-03 0.309E-03
0.853E+00 -.171E+02 -.650E+02 -.158E+01 0.183E+02 0.645E+02 0.477E+00 -.366E+00 0.303E+00 0.783E-04 -.127E-03 -.471E-03
-.125E+01 0.710E+00 0.381E+03 0.129E+01 -.679E+00 -.380E+03 -.295E-01 0.363E-01 -.336E+00 -.392E-04 -.348E-04 0.410E-03
-.118E+02 -.243E+02 -.230E+03 0.145E+02 0.239E+02 0.228E+03 -.268E+01 0.452E+00 0.159E+01 -.305E-04 -.888E-04 -.165E-03
-.257E+01 -.855E+01 0.743E+02 0.239E+01 0.755E+01 -.740E+02 0.120E+00 0.919E+00 -.197E+00 0.651E-04 0.112E-03 -.276E-03
-.131E-01 0.450E+01 0.232E+03 0.391E+00 -.428E+01 -.232E+03 -.305E+00 -.205E+00 0.238E+00 -.422E-04 0.287E-04 0.192E-03
-.397E+02 -.690E+02 -.479E+03 0.351E+02 0.707E+02 0.483E+03 0.454E+01 -.177E+01 -.350E+01 0.108E-04 0.175E-03 0.694E-03
-.677E+01 -.682E+01 0.512E+03 0.624E+01 0.961E+01 -.513E+03 0.580E+00 -.280E+01 0.160E+01 0.241E-04 0.170E-03 0.192E-03
-.337E+01 0.465E+01 -.103E+03 0.235E+01 -.616E+01 0.102E+03 0.141E+01 0.854E+00 0.239E+01 0.746E-04 0.494E-04 -.339E-03
-.264E+01 -.643E+01 0.385E+03 0.243E+01 0.607E+01 -.385E+03 0.221E+00 0.365E+00 -.624E-01 -.523E-04 0.126E-03 0.430E-03
-.241E+02 0.127E+02 -.281E+03 0.216E+02 -.138E+02 0.280E+03 0.244E+01 0.117E+01 0.819E+00 0.240E-04 0.698E-04 -.110E-03
-.242E+02 0.226E+02 -.558E+03 0.273E+02 -.219E+02 0.556E+03 -.315E+01 -.730E+00 0.224E+01 -.358E-05 0.150E-03 0.734E-03
-.653E+01 0.642E+02 -.575E+03 0.424E+01 -.633E+02 0.572E+03 0.227E+01 -.955E+00 0.292E+01 -.398E-04 -.167E-03 0.604E-03
0.148E+02 -.141E+02 -.563E+03 -.128E+02 0.159E+02 0.563E+03 -.197E+01 -.176E+01 0.480E+00 -.227E-03 0.336E-03 0.996E-03
0.769E+02 -.486E+02 0.902E+03 -.968E+02 0.417E+02 -.927E+03 0.198E+02 0.691E+01 0.256E+02 0.112E-03 -.344E-03 -.214E-03
0.521E+02 -.245E+02 -.116E+03 -.625E+02 0.367E+02 0.129E+03 0.102E+02 -.122E+02 -.128E+02 -.221E-03 -.235E-03 -.497E-03
0.108E+03 0.536E+01 0.457E+03 -.132E+03 -.707E+01 -.457E+03 0.240E+02 0.172E+01 -.254E+00 -.122E-04 -.933E-04 0.510E-03
0.942E+02 0.975E+02 -.345E+03 -.105E+03 -.107E+03 0.326E+03 0.105E+02 0.973E+01 0.188E+02 -.759E-04 -.572E-03 0.252E-03
-.377E+02 0.793E+02 0.862E+03 0.311E+02 -.108E+03 -.848E+03 0.655E+01 0.291E+02 -.144E+02 0.618E-04 -.125E-03 -.338E-03
-.615E+02 -.289E+02 0.698E+02 0.799E+02 0.385E+02 -.788E+02 -.184E+02 -.979E+01 0.894E+01 -.124E-03 -.213E-03 -.651E-03
-.857E+02 0.648E+01 0.447E+03 0.107E+03 -.905E+01 -.447E+03 -.211E+02 0.250E+01 -.698E-01 0.778E-05 -.118E-03 0.559E-03
0.297E+02 -.270E+02 -.618E+03 -.218E+02 0.141E+02 0.633E+03 -.785E+01 0.129E+02 -.152E+02 0.103E-04 0.320E-03 0.748E-03
0.166E+02 0.975E+02 0.708E+03 -.203E+02 -.120E+03 -.712E+03 0.369E+01 0.230E+02 0.436E+01 -.541E-04 -.101E-04 0.611E-03
0.634E+02 -.111E+02 -.913E+02 -.774E+02 0.845E+01 0.758E+02 0.134E+02 0.200E+01 0.166E+02 0.221E-03 -.726E-04 -.846E-03
0.168E+02 -.936E+02 0.640E+03 -.185E+02 0.115E+03 -.636E+03 0.176E+01 -.212E+02 -.443E+01 -.113E-03 -.834E-04 0.531E-03
0.475E+02 -.932E+02 -.325E+03 -.523E+02 0.111E+03 0.341E+03 0.472E+01 -.180E+02 -.159E+02 -.151E-03 -.842E-04 -.492E-03
-.213E+02 0.979E+02 0.159E+03 0.281E+02 -.120E+03 -.150E+03 -.679E+01 0.217E+02 -.899E+01 0.148E-04 -.965E-04 -.172E-03
0.794E+02 0.868E+02 -.866E+03 -.823E+02 -.710E+02 0.898E+03 0.286E+01 -.158E+02 -.312E+02 0.297E-03 -.609E-03 0.839E-03
-.255E+02 -.454E+02 0.302E+03 0.320E+02 0.586E+02 -.313E+03 -.654E+01 -.131E+02 0.106E+02 -.700E-04 -.199E-03 0.254E-04
-.551E+02 0.108E+03 -.953E+03 0.590E+02 -.116E+03 0.976E+03 -.395E+01 0.733E+01 -.225E+02 0.778E-04 0.378E-04 0.714E-03
0.902E+02 -.464E+02 0.891E+03 -.116E+03 0.420E+02 -.912E+03 0.262E+02 0.444E+01 0.204E+02 0.254E-03 -.362E-03 0.142E-03
0.730E+02 -.459E+02 -.696E+02 -.883E+02 0.551E+02 0.789E+02 0.150E+02 -.897E+01 -.985E+01 -.115E-03 0.231E-03 -.615E-03
0.103E+03 -.248E+00 0.455E+03 -.127E+03 -.122E+01 -.454E+03 0.241E+02 0.151E+01 -.443E+00 0.380E-04 0.121E-03 0.557E-03
-.634E+02 -.153E+02 -.446E+03 0.799E+02 0.366E+01 0.435E+03 -.164E+02 0.117E+02 0.116E+02 -.337E-05 0.571E-03 0.428E-03
-.455E+02 0.853E+02 0.859E+03 0.397E+02 -.114E+03 -.843E+03 0.583E+01 0.288E+02 -.158E+02 0.142E-03 0.406E-03 -.560E-03
-.520E+02 -.407E+02 0.577E+02 0.665E+02 0.513E+02 -.686E+02 -.146E+02 -.104E+02 0.110E+02 -.168E-03 0.213E-03 -.305E-03
-.892E+02 0.392E+01 0.446E+03 0.111E+03 -.564E+01 -.446E+03 -.219E+02 0.170E+01 -.193E+00 -.950E-05 0.501E-04 0.592E-03
-.671E+02 0.786E+02 -.698E+03 0.878E+02 -.860E+02 0.715E+03 -.207E+02 0.748E+01 -.166E+02 -.111E-03 -.191E-03 0.654E-03
0.983E+01 0.949E+02 0.693E+03 -.121E+02 -.118E+03 -.695E+03 0.224E+01 0.232E+02 0.247E+01 -.678E-04 0.286E-03 0.540E-03
0.482E+02 0.331E+02 -.146E+03 -.601E+02 -.370E+02 0.128E+03 0.120E+02 0.384E+01 0.173E+02 0.115E-03 0.109E-03 -.362E-03
0.183E+02 -.986E+02 0.646E+03 -.200E+02 0.120E+03 -.643E+03 0.164E+01 -.211E+02 -.376E+01 -.146E-03 0.167E-03 0.417E-03
0.574E+02 0.150E+02 -.405E+03 -.691E+02 -.133E+02 0.422E+03 0.117E+02 -.177E+01 -.166E+02 -.111E-03 0.122E-03 -.174E-03
-.356E+02 0.762E+02 0.130E+03 0.450E+02 -.954E+02 -.117E+03 -.933E+01 0.192E+02 -.132E+02 0.526E-04 0.925E-04 -.218E-03
-.412E+02 -.395E+02 0.344E+03 0.521E+02 0.500E+02 -.360E+03 -.109E+02 -.104E+02 0.159E+02 -.591E-04 0.433E-04 0.180E-03
-.865E+02 -.525E+02 -.957E+03 0.946E+02 0.592E+02 0.983E+03 -.806E+01 -.666E+01 -.251E+02 0.143E-03 0.401E-03 0.144E-02
0.681E+02 -.483E+02 0.908E+03 -.895E+02 0.416E+02 -.933E+03 0.214E+02 0.665E+01 0.249E+02 0.385E-04 -.306E-03 -.554E-04
0.529E+02 -.166E+02 -.117E+03 -.660E+02 0.303E+02 0.131E+03 0.132E+02 -.138E+02 -.143E+02 0.224E-03 -.238E-03 -.599E-03
0.600E+02 0.410E+02 0.544E+03 -.762E+02 -.518E+02 -.556E+03 0.162E+02 0.108E+02 0.121E+02 0.904E-04 -.860E-04 0.673E-03
-.216E+02 0.108E+03 -.354E+03 0.113E+02 -.122E+03 0.335E+03 0.104E+02 0.141E+02 0.186E+02 0.198E-03 -.408E-03 -.138E-03
-.580E+02 0.821E+02 0.856E+03 0.546E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.166E+02 0.253E-03 -.212E-03 -.102E-03
-.790E+02 -.458E+02 0.117E+03 0.971E+02 0.572E+02 -.130E+03 -.180E+02 -.115E+02 0.136E+02 0.783E-04 -.163E-03 -.619E-03
-.327E+02 0.437E+02 0.344E+03 0.398E+02 -.561E+02 -.328E+03 -.714E+01 0.124E+02 -.156E+02 -.203E-04 -.108E-03 0.374E-03
-.804E+02 -.104E+03 -.499E+03 0.913E+02 0.127E+03 0.493E+03 -.109E+02 -.234E+02 0.618E+01 -.156E-03 -.636E-04 0.432E-03
0.163E+00 0.701E+02 0.696E+03 0.266E+00 -.869E+02 -.699E+03 -.376E+00 0.168E+02 0.367E+01 0.845E-04 -.679E-04 0.555E-03
0.779E+01 0.630E+02 -.129E+03 -.122E+02 -.792E+02 0.115E+03 0.547E+01 0.159E+02 0.124E+02 -.258E-03 -.254E-03 -.369E-03
0.542E+01 -.822E+02 0.642E+03 -.823E+01 0.102E+03 -.637E+03 0.278E+01 -.197E+02 -.489E+01 0.304E-04 -.139E-03 0.672E-03
-.956E+01 -.144E+03 -.320E+03 0.215E+01 0.165E+03 0.334E+03 0.742E+01 -.210E+02 -.136E+02 0.223E-03 0.269E-04 -.450E-03
-.313E+02 0.591E+02 0.146E+03 0.365E+02 -.743E+02 -.135E+03 -.528E+01 0.152E+02 -.118E+02 -.329E-04 -.419E-04 -.621E-04
0.128E+02 0.207E+03 -.910E+03 -.189E+02 -.231E+03 0.926E+03 0.615E+01 0.240E+02 -.156E+02 -.209E-03 -.524E-03 0.824E-03
-.146E+02 -.615E+02 0.290E+03 0.180E+02 0.778E+02 -.299E+03 -.332E+01 -.163E+02 0.907E+01 0.800E-04 -.158E-03 0.673E-04
0.733E+02 0.109E+03 -.100E+04 -.866E+02 -.110E+03 0.103E+04 0.133E+02 0.131E+01 -.297E+02 0.187E-04 -.580E-03 0.133E-02
0.701E+02 -.465E+02 0.904E+03 -.923E+02 0.406E+02 -.928E+03 0.222E+02 0.588E+01 0.240E+02 -.521E-04 -.382E-03 0.304E-03
0.469E+02 -.596E+02 -.111E+03 -.581E+02 0.717E+02 0.127E+03 0.109E+02 -.121E+02 -.154E+02 0.259E-03 0.218E-03 -.769E-03
0.623E+02 0.448E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.159E+02 0.120E+02 0.140E+02 0.470E-04 0.644E-04 0.742E-03
-.344E+02 0.601E+01 -.495E+03 0.388E+02 -.215E+02 0.484E+03 -.432E+01 0.154E+02 0.106E+02 -.115E-03 0.439E-03 0.565E-03
-.556E+02 0.823E+02 0.856E+03 0.512E+02 -.111E+03 -.839E+03 0.441E+01 0.289E+02 -.166E+02 0.137E-03 0.407E-03 -.196E-03
-.599E+02 -.360E+02 0.802E+02 0.750E+02 0.480E+02 -.933E+02 -.151E+02 -.119E+02 0.130E+02 0.642E-06 0.160E-03 -.250E-03
-.508E+02 0.348E+02 0.358E+03 0.614E+02 -.466E+02 -.345E+03 -.106E+02 0.118E+02 -.133E+02 0.145E-04 0.131E-03 0.445E-03
-.106E+03 0.573E+02 -.652E+03 0.124E+03 -.653E+02 0.659E+03 -.182E+02 0.799E+01 -.776E+01 0.617E-05 -.288E-03 0.216E-03
0.468E+01 0.491E+02 0.701E+03 -.474E+01 -.641E+02 -.705E+03 0.121E+00 0.150E+02 0.389E+01 0.101E-03 0.370E-03 0.435E-03
0.433E+02 0.627E+02 -.179E+03 -.569E+02 -.770E+02 0.163E+03 0.129E+02 0.147E+02 0.173E+02 -.239E-04 0.254E-03 -.512E-03
0.109E+01 -.922E+02 0.654E+03 -.326E+01 0.113E+03 -.651E+03 0.212E+01 -.205E+02 -.389E+01 0.478E-04 0.179E-03 0.522E-03
0.254E+02 0.178E+02 -.389E+03 -.357E+02 -.115E+02 0.402E+03 0.103E+02 -.630E+01 -.124E+02 0.103E-03 -.855E-05 -.278E-03
-.361E+02 0.227E+02 0.127E+03 0.459E+02 -.301E+02 -.112E+03 -.977E+01 0.743E+01 -.144E+02 -.736E-04 0.113E-03 -.896E-04
0.355E+02 -.907E+02 -.620E+03 -.455E+02 0.897E+02 0.596E+03 0.992E+01 0.934E+00 0.240E+02 0.406E-04 0.616E-03 0.133E-02
-.230E+02 -.528E+02 0.301E+03 0.287E+02 0.659E+02 -.312E+03 -.563E+01 -.131E+02 0.114E+02 0.633E-04 0.898E-04 0.194E-03
0.941E+02 -.137E+03 -.873E+03 -.107E+03 0.150E+03 0.892E+03 0.128E+02 -.134E+02 -.191E+02 -.244E-03 0.628E-03 0.164E-02
-.142E+02 0.917E+02 -.957E+03 0.203E+02 -.968E+02 0.976E+03 -.605E+01 0.507E+01 -.186E+02 -.227E-03 0.143E-03 0.145E-02
0.138E+01 0.137E+02 -.478E+03 -.238E+02 0.625E+01 0.470E+03 0.224E+02 -.200E+02 0.782E+01 0.965E-04 -.326E-03 0.399E-03
-.774E+02 -.157E+03 -.949E+03 0.104E+03 0.149E+03 0.977E+03 -.261E+02 0.744E+01 -.279E+02 -.246E-03 -.190E-03 0.762E-03
-.889E+02 0.976E+01 -.929E+03 0.110E+03 0.216E+02 0.939E+03 -.208E+02 -.314E+02 -.101E+02 -.167E-04 0.145E-03 0.173E-02
0.988E+02 -.153E+03 -.713E+03 -.112E+03 0.177E+03 0.687E+03 0.133E+02 -.236E+02 0.262E+02 0.221E-03 0.506E-03 0.154E-02
-.232E+02 -.328E+02 -.915E+03 -.503E+01 0.439E+02 0.937E+03 0.281E+02 -.110E+02 -.215E+02 -.307E-03 0.370E-03 0.113E-02
0.102E+03 -.101E+03 -.677E+03 -.127E+03 0.119E+03 0.713E+03 0.255E+02 -.181E+02 -.360E+02 -.683E-03 0.443E-03 0.887E-03
-.120E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.977E-06 -.478E-04 -.407E-04
-.436E+02 -.177E+02 0.210E+03 0.474E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.869E-05 -.355E-04 -.104E-03
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.531E+02 -.140E+03 -.307E+01 -.656E+01 0.131E+00 0.170E-04 -.160E-04 -.209E-04
-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.192E-04 0.690E-04 -.214E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.165E-04 -.133E-04 -.130E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.596E-05 -.638E-04 -.154E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.114E-04 0.616E-05 0.213E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.951E-05 0.741E-04 -.106E-03
-.350E+02 0.375E+02 -.269E+02 0.408E+02 -.403E+02 0.225E+02 -.584E+01 0.284E+01 0.435E+01 -.247E-04 -.383E-04 0.230E-04
0.458E+02 0.543E+02 -.968E+02 -.516E+02 -.589E+02 0.935E+02 0.582E+01 0.462E+01 0.333E+01 -.904E-05 -.113E-03 0.687E-04
0.469E+02 -.765E+02 -.146E+03 -.519E+02 0.832E+02 0.145E+03 0.495E+01 -.667E+01 0.460E+00 -.101E-03 -.739E-05 0.139E-03
-.259E+02 0.752E+02 -.164E+03 0.284E+02 -.829E+02 0.164E+03 -.258E+01 0.772E+01 -.568E+00 0.545E-04 -.578E-04 0.276E-03
0.326E+02 -.223E+01 -.203E+03 -.365E+02 -.368E+00 0.210E+03 0.402E+01 0.258E+01 -.679E+01 0.283E-05 0.557E-04 0.373E-03
-.880E+02 0.865E+01 -.164E+03 0.959E+02 -.945E+01 0.166E+03 -.793E+01 0.835E+00 -.225E+01 -.396E-04 0.752E-04 0.129E-03
-.542E+02 0.238E+02 -.122E+03 0.608E+02 -.274E+02 0.122E+03 -.692E+01 0.387E+01 -.479E+00 -.175E-03 0.902E-04 0.123E-03
0.339E+02 -.237E+02 -.552E+02 -.355E+02 0.239E+02 0.478E+02 0.166E+01 -.168E+00 0.779E+01 -.604E-04 0.642E-04 0.290E-03
-----------------------------------------------------------------------------------------------
-.140E+03 -.203E+02 0.102E+03 -.156E-12 -.167E-12 0.853E-12 0.140E+03 0.204E+02 -.102E+03 -.724E-03 0.112E-02 0.246E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.011764 0.080200 0.071656
3.65212 1.18156 7.18930 -0.085819 -0.053655 -0.082838
2.94569 0.85299 14.25568 -0.024436 -0.011498 -0.037659
0.98910 3.84707 3.50002 -0.007041 -0.017838 -0.035704
0.92085 3.69558 10.83033 -0.048674 0.527280 -0.577163
3.43530 3.58730 5.34971 -0.011065 0.012029 -0.086541
3.37269 3.35412 12.55796 0.006964 0.030021 0.080444
1.26609 6.12413 8.94221 -0.112721 -0.238096 0.230555
3.70954 6.05660 7.17783 -0.031237 0.002530 0.033781
3.23521 5.73335 14.49338 -0.069029 -0.006853 -0.136469
1.11662 8.70475 3.42756 0.000876 -0.009367 -0.043698
0.87078 8.50959 10.85368 0.378821 -0.189587 -0.043260
3.51474 8.46827 5.34655 -0.020166 -0.031094 -0.095785
3.38515 8.16605 12.63484 0.022219 -0.064678 0.044130
6.09869 1.66134 9.05363 0.035071 -0.041602 -0.231424
8.48284 0.93746 7.21389 0.069280 -0.036030 -0.116966
7.93714 1.17998 14.44887 0.035821 0.009093 -0.018006
5.82459 3.56938 3.47336 0.043821 -0.007767 -0.016498
5.85726 4.11193 10.79327 -0.252605 0.857590 -0.184773
8.26296 3.36034 5.36980 0.008848 0.067039 -0.090936
8.18638 3.43514 12.55419 0.003865 0.003136 -0.015879
6.17059 6.58832 9.01652 -0.060521 -0.081502 0.103015
8.54518 5.86533 7.14066 0.071666 0.014591 0.011494
7.96722 6.38216 15.22116 0.019678 -0.025800 -0.048121
5.89578 8.44666 3.45139 0.049361 -0.008997 0.000116
5.76001 8.98597 10.84576 0.383677 -0.650654 0.561222
8.36136 8.25931 5.29831 0.010760 0.004041 -0.110066
8.21480 8.33241 12.75406 0.006711 0.041014 -0.035707
9.40541 3.75927 15.25850 0.031655 -0.052290 -0.013338
5.29394 2.10740 15.17298 -0.020560 -0.031532 -0.066106
5.51544 5.01373 16.25525 -0.058246 0.087414 -0.045079
0.70693 0.14143 2.41478 -0.017098 -0.015223 0.022728
0.80354 0.27316 10.26625 -0.112194 -0.007079 -0.038433
2.94701 2.33916 6.28181 0.005257 0.007273 0.037078
2.90217 1.80911 12.92609 -0.018800 -0.020452 -0.009522
1.51405 2.61122 2.51433 0.000477 0.037607 0.011938
1.53129 2.68814 9.71572 -0.028256 -0.171196 -0.066827
4.08418 4.76374 6.26957 0.020750 -0.068034 -0.005018
3.51534 4.23775 13.93367 0.016674 0.005540 -0.022090
4.54227 3.00340 4.30632 0.032103 -0.020613 0.012510
4.37915 3.64663 11.25426 -0.487349 -0.672074 1.147993
2.17960 4.23687 4.54798 -0.037649 0.019850 0.021558
1.95053 3.96718 12.01946 -0.000088 0.004854 -0.011061
2.61443 0.67776 8.34077 0.027387 -0.005430 -0.013597
1.48037 0.66343 14.94201 -0.004666 0.001857 -0.014368
0.14594 1.40314 7.86828 -0.036505 0.026556 -0.022173
8.74321 2.23219 15.43031 -0.009121 0.014722 0.004336
0.50429 5.06347 2.56386 -0.008883 -0.017699 0.024099
0.70026 5.12930 10.09721 -0.298040 0.180764 -0.496199
3.01379 7.22496 6.27768 -0.013078 0.050074 -0.006645
3.72081 6.70561 13.26140 0.059795 0.038919 0.041565
1.62502 7.42434 2.49227 0.003185 0.006855 0.024626
1.41301 7.57706 9.64875 -0.037145 0.136212 0.038474
4.11910 9.66193 6.27926 0.020812 -0.023550 0.026535
3.68275 9.21025 13.84587 0.001355 0.002559 -0.008381
4.65353 7.88023 4.34164 0.014894 0.004239 0.032935
4.29534 8.47306 11.32413 0.118225 -0.074752 0.029514
2.28489 9.10392 4.49575 -0.011795 0.025503 0.035718
1.83563 8.39371 12.16811 0.035370 -0.050485 0.001710
2.70938 5.61923 8.39061 0.068489 0.019773 -0.069970
0.28934 6.25201 7.65414 -0.015797 0.065983 -0.080364
8.93090 5.20121 15.92835 0.021388 0.008860 0.020251
5.44646 9.61874 2.44216 0.012110 -0.011068 0.014879
5.61774 0.77526 10.33697 0.067535 -0.055823 0.256588
7.97477 1.89250 6.00260 -0.026195 0.023603 0.042030
7.65925 1.95612 13.02960 0.007766 0.008242 0.004339
6.34807 2.30089 2.53032 -0.009642 0.026365 0.007614
6.42912 3.15709 9.60395 0.084904 -0.052720 0.203142
8.57548 4.32833 6.63677 -0.010865 -0.086999 -0.031233
9.02308 4.15937 13.72263 0.026920 0.008754 0.007940
9.51132 3.20221 4.34874 0.052018 -0.032442 0.004717
9.23204 3.17467 11.40587 1.083845 -0.332465 -1.722001
6.98899 3.94268 4.55149 -0.044514 0.012914 0.015650
6.89298 4.23834 12.04782 0.004818 -0.000856 -0.004361
7.40348 0.94330 8.42361 -0.098643 0.025560 0.086248
6.50496 0.96401 15.23487 0.017655 -0.033934 -0.002982
4.96210 1.80524 7.91040 0.077731 0.018366 0.095980
3.83256 1.48151 15.49420 0.019428 0.028139 0.016144
5.40975 4.75821 2.47045 -0.008202 -0.002501 -0.007282
5.73783 5.63544 10.25661 -0.194733 0.059100 -0.329555
8.05979 6.77225 5.88408 -0.032616 0.040234 0.008865
8.21861 6.99048 13.69984 0.047882 -0.032552 0.017470
6.38818 7.16377 2.51243 0.008833 0.017984 0.014735
6.32809 8.08806 9.62085 -0.014348 0.127956 -0.045789
8.67768 9.19784 6.59030 0.012118 -0.021736 0.022569
8.64703 9.52800 13.90694 -0.000744 0.028433 0.012472
9.60864 8.12604 4.27782 0.060191 -0.026739 0.024128
9.13650 8.06737 11.37972 -0.683613 0.450726 1.619921
7.09137 8.85605 4.48321 -0.050951 0.036794 0.003650
6.76685 8.82098 12.15914 0.012313 -0.004626 -0.000865
7.57319 6.05444 8.42243 -0.024761 -0.005401 -0.000207
6.51128 5.65966 15.13463 -0.031177 -0.048642 -0.076345
5.07830 6.63346 7.82361 0.011954 0.022337 -0.042014
4.07326 5.72317 15.92492 0.036265 -0.017165 0.020527
5.55944 3.37838 16.13701 0.066676 -0.043316 -0.018197
5.25162 2.54394 13.57791 -0.000202 -0.039737 -0.050233
8.05793 7.56037 16.35098 0.018264 0.003022 0.034265
1.18182 3.57688 15.79852 -0.011983 -0.018048 -0.005721
1.71996 6.25638 14.79737 0.007549 0.047245 0.073264
5.94807 5.36041 17.80077 -0.153944 0.136006 -0.103154
3.52457 6.77234 18.72528 0.225828 -0.158459 -0.329026
1.01464 1.08523 2.51103 0.002744 -0.016298 -0.013567
1.95568 2.89529 1.69761 0.007042 -0.015376 -0.005346
0.94436 5.95778 2.56480 0.010426 0.012154 -0.012037
2.05618 7.67303 1.65822 -0.000276 -0.016236 0.000958
5.78160 0.81113 2.52924 0.001986 -0.015286 -0.027750
6.72430 2.56641 1.67514 -0.000005 -0.012008 0.003745
5.78424 5.68039 2.53562 0.012726 0.019713 -0.010942
6.77779 7.41649 1.65929 0.003719 -0.018535 0.004620
5.99806 2.17770 13.05235 0.009931 -0.010691 -0.024319
0.79564 0.10917 14.51881 -0.010024 0.000637 0.001129
7.46995 8.32853 16.26632 -0.007891 0.012279 0.002450
1.46964 2.64249 15.85263 -0.003599 0.017510 0.001125
1.26947 5.93837 15.59918 0.071614 -0.019820 0.073213
6.88528 5.25066 18.03658 -0.081235 0.040176 0.025282
4.38230 6.28812 18.75875 -0.321450 0.226763 0.036734
3.34041 6.78167 17.75929 0.040390 0.009918 0.433212
-----------------------------------------------------------------------------------
total drift: 0.110102 0.035393 -0.000130
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2013974847 eV
energy without entropy= -847.2129933260 energy(sigma->0) = -847.20526277
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.501 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.967 0.490 2.079
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.115
13 0.619 0.975 0.508 2.102
14 0.621 0.980 0.511 2.112
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.049
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
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 0.946 0.471 2.036
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.601 0.901 0.440 1.942
29 0.624 0.959 0.477 2.059
30 0.627 0.975 0.493 2.096
31 0.624 0.968 0.489 2.081
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 1.236 2.978 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.000 0.006 4.241
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.004 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.987 0.005 4.226
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.952 0.006 4.198
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.221
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 2.975 0.005 4.209
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.986 0.006 4.233
93 1.231 3.007 0.005 4.242
94 1.238 2.969 0.006 4.213
95 1.232 2.992 0.005 4.229
96 1.244 2.986 0.010 4.240
97 1.243 2.957 0.011 4.211
98 1.245 2.958 0.011 4.214
99 1.243 2.962 0.011 4.216
100 1.239 2.963 0.010 4.213
101 1.251 2.922 0.015 4.188
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.151 0.006 0.000 0.157
116 0.152 0.005 0.000 0.158
117 0.154 0.005 0.000 0.160
--------------------------------------------------
tot 108.13 239.31 16.12 363.55
total amount of memory used by VASP MPI-rank0 426148. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12082. 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): 1055.691
User time (sec): 866.782
System time (sec): 188.909
Elapsed time (sec): 1057.956
Maximum memory used (kb): 940488.
Average memory used (kb): N/A
Minor page faults: 317042
Major page faults: 0
Voluntary context switches: 23586