iterations/neb0_image01_iter75_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 2025.07.02 00:30:45
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- 39 1.64 43 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 0.589 0.618- 39 1.62 99 1.63 51 1.64 94 1.65
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 1.64
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.348 0.838 0.539- 51 1.62 57 1.62 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 0.841 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 0.819 0.654 0.649- 92 1.63 97 1.64 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 0.844 0.856 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.544 0.215 0.647- 95 1.62 78 1.62 96 1.66 76 1.67
31 0.567 0.514 0.692- 94 1.63 92 1.63 100 1.64 95 1.65
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 0.296 0.186 0.551- 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 0.594- 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 0.408 0.513- 5 1.60 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.151 0.069 0.637- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.897 0.230 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 0.384 0.689 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 0.377 0.946 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 1.62
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.189 0.858 0.519- 14 1.63 12 1.64
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 0.202 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 0.927 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 0.097 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.393 0.153 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 0.846 0.718 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 0.888 0.979 0.593- 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 1.67
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.695 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.670 0.578 0.644- 24 1.63 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.419 0.586 0.679- 31 1.63 10 1.65
95 0.574 0.346 0.688- 30 1.62 31 1.65
96 0.538 0.258 0.579- 110 0.98 30 1.66
97 0.826 0.774 0.698- 112 0.97 24 1.64
98 0.122 0.367 0.674- 113 0.98 29 1.62
99 0.178 0.644 0.633- 114 0.97 10 1.63
100 0.608 0.556 0.758- 115 0.97 31 1.64
101 0.365 0.693 0.800- 117 0.97 116 0.98
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 0.556- 96 0.98
111 0.081 0.011 0.620- 45 0.98
112 0.767 0.854 0.694- 97 0.97
113 0.151 0.271 0.676- 98 0.98
114 0.136 0.609 0.668- 99 0.97
115 0.702 0.541 0.770- 100 0.97
116 0.454 0.646 0.802- 101 0.98
117 0.347 0.693 0.759- 101 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.129125880 0.127357420 0.385736240
0.374795030 0.121255970 0.306871980
0.301612840 0.087860880 0.608185310
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346013560 0.343928720 0.535872350
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.332115090 0.588594140 0.618215060
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347845450 0.837615420 0.539347250
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.815198960 0.121415360 0.616644300
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840510450 0.353309860 0.535909500
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.818755980 0.654049920 0.649218270
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843598410 0.855662020 0.544330650
0.965914400 0.385689180 0.651240160
0.543874110 0.215146990 0.646900330
0.566813800 0.514369350 0.692033250
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.296464240 0.185594250 0.551366450
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360745140 0.435099250 0.594343650
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200235190 0.407550560 0.512918350
0.268303470 0.069554680 0.356021960
0.151245380 0.068525420 0.637440420
0.014977020 0.143995640 0.335854020
0.896807480 0.229618140 0.658749800
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.384135830 0.688783860 0.566419780
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377356830 0.945513790 0.590820390
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188696450 0.858435590 0.519242340
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.917484830 0.533538120 0.679969830
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786438910 0.201646120 0.556257280
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.927355510 0.427209350 0.585632830
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707485480 0.435271020 0.514252230
0.759774050 0.096805540 0.359557990
0.667926910 0.097422910 0.649779340
0.509230030 0.185260820 0.337651730
0.393203180 0.152832880 0.660943690
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.846163530 0.717771440 0.584647020
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.888437530 0.978533290 0.593379880
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694672870 0.905229740 0.519012580
0.777189760 0.621330640 0.359507640
0.670032040 0.578282320 0.643919610
0.521155360 0.680751250 0.333947090
0.418838800 0.586478640 0.678935850
0.573670310 0.345991020 0.687743250
0.538094480 0.258171030 0.578587980
0.826147350 0.774251120 0.697933040
0.122066490 0.366551730 0.674025120
0.178188770 0.644104730 0.633191300
0.607663770 0.556344250 0.757619180
0.365160780 0.692971610 0.800056920
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
0.616146500 0.222995240 0.556304330
0.080727880 0.011442190 0.619624450
0.766961340 0.853988850 0.694312870
0.151242860 0.270647140 0.676489210
0.135745640 0.608999130 0.667899260
0.701810980 0.541478280 0.769748320
0.453839200 0.646222850 0.801751090
0.346554660 0.693469230 0.759185590
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
0.30161284 0.08786088 0.60818531
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34601356 0.34392872 0.53587235
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33211509 0.58859414 0.61821506
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34784545 0.83761542 0.53934725
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81519896 0.12141536 0.61664430
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84051045 0.35330986 0.53590950
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81875598 0.65404992 0.64921827
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84359841 0.85566202 0.54433065
0.96591440 0.38568918 0.65124016
0.54387411 0.21514699 0.64690033
0.56681380 0.51436935 0.69203325
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29646424 0.18559425 0.55136645
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36074514 0.43509925 0.59434365
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20023519 0.40755056 0.51291835
0.26830347 0.06955468 0.35602196
0.15124538 0.06852542 0.63744042
0.01497702 0.14399564 0.33585402
0.89680748 0.22961814 0.65874980
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38413583 0.68878386 0.56641978
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37735683 0.94551379 0.59082039
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18869645 0.85843559 0.51924234
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91748483 0.53353812 0.67996983
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78643891 0.20164612 0.55625728
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92735551 0.42720935 0.58563283
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70748548 0.43527102 0.51425223
0.75977405 0.09680554 0.35955799
0.66792691 0.09742291 0.64977934
0.50923003 0.18526082 0.33765173
0.39320318 0.15283288 0.66094369
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84616353 0.71777144 0.58464702
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88843753 0.97853329 0.59337988
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69467287 0.90522974 0.51901258
0.77718976 0.62133064 0.35950764
0.67003204 0.57828232 0.64391961
0.52115536 0.68075125 0.33394709
0.41883880 0.58647864 0.67893585
0.57367031 0.34599102 0.68774325
0.53809448 0.25817103 0.57858798
0.82614735 0.77425112 0.69793304
0.12206649 0.36655173 0.67402512
0.17818877 0.64410473 0.63319130
0.60766377 0.55634425 0.75761918
0.36516078 0.69297161 0.80005692
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
0.61614650 0.22299524 0.55630433
0.08072788 0.01144219 0.61962445
0.76696134 0.85398885 0.69431287
0.15124286 0.27064714 0.67648921
0.13574564 0.60899913 0.66789926
0.70181098 0.54147828 0.76974832
0.45383920 0.64622285 0.80175109
0.34655466 0.69346923 0.75918559
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.93901203 0.85614453 14.24837082
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37166685 3.35135150 12.55424594
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23623571 5.73544965 14.48334460
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38951738 8.16199269 12.63565478
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.94355953 1.18311012 14.44654533
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.19020279 3.44276433 12.55511627
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97822027 6.37327172 15.20967788
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.22029286 8.33784453 12.75240428
9.41217901 3.75827879 15.25704607
5.29968337 2.09646112 15.15537392
5.52321505 5.01217954 16.21273353
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.88884242 1.80848976 12.91723675
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51521608 4.23974632 13.92409284
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95115577 3.97130307 12.01648697
2.61443487 0.67776306 8.34076855
1.47378338 0.66773362 14.93375018
0.14594088 1.40313959 7.86828051
8.73877906 2.23747263 15.43297951
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.74314245 6.71173034 13.26990135
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.67708571 9.21338893 13.84155103
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83871859 8.36487109 12.16464338
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.94026578 5.19896617 15.93011559
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66331240 1.96490432 13.03181755
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.03644884 4.16286461 13.72001854
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89396491 4.24142011 12.04773668
7.40348147 0.94330416 8.42360953
6.50849355 0.94932001 15.22282245
4.96210037 1.80524071 7.91039668
3.83149761 1.48925249 15.48437727
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.24528821 6.99419460 13.69692330
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.65721959 9.53514151 13.90151395
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76911474 8.82084826 12.15926064
7.57318572 6.05444458 8.42242995
6.52900661 5.63496798 15.08554257
5.07830460 6.63345802 7.82360556
4.08129930 5.71483554 15.90589183
5.59002708 3.37144722 16.11222878
5.24336480 2.51570113 13.55497405
8.05024415 7.54455067 16.35095192
1.18945494 3.57179735 15.79084482
1.73632840 6.27636260 14.83420316
5.92127023 5.42119640 17.74925971
3.55824349 6.75253712 18.74347750
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
6.00392866 2.17293698 13.03291983
0.78663830 0.11149636 14.51636333
7.47351672 8.32154063 16.26613974
1.47375883 2.63727234 15.84857274
1.32274895 5.93428240 15.64733014
6.83867077 5.27633763 18.03341732
4.42235439 6.29700224 18.78316798
3.37693950 6.75738609 17.78595706
--------------------------------------------------------------------------------------------------------
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 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. 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 1352
Maximum index for augmentation-charges 1355 (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) : 0.4232493E+04 (-0.2386419E+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 = 46019.67859979
-Hartree energ DENC = -76124.20597238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86484285
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00646402
eigenvalues EBANDS = -1935.89760297
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.49331968 eV
energy without entropy = 4232.49978370 energy(sigma->0) = 4232.49547435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4663115E+04 (-0.4560272E+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 = 46019.67859979
-Hartree energ DENC = -76124.20597238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86484285
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02488697
eigenvalues EBANDS = -6599.04417888
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.62190524 eV
energy without entropy = -430.64679221 energy(sigma->0) = -430.63020089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128969E+03 (-0.5106751E+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 = 46019.67859979
-Hartree energ DENC = -76124.20597238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86484285
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01218735
eigenvalues EBANDS = -7111.92839556
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.51882153 eV
energy without entropy = -943.53100889 energy(sigma->0) = -943.52288398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1220637E+02 (-0.1216200E+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 = 46019.67859979
-Hartree energ DENC = -76124.20597238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86484285
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01211762
eigenvalues EBANDS = -7124.13469848
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.72519420 eV
energy without entropy = -955.73731181 energy(sigma->0) = -955.72923340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3949601E+00 (-0.3944387E+00)
number of electron 559.9999869 magnetization
augmentation part 51.8858574 magnetization
Broyden mixing:
rms(total) = 0.81260E+01 rms(broyden)= 0.81204E+01
rms(prec ) = 0.84376E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.67859979
-Hartree energ DENC = -76124.20597238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86484285
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01209843
eigenvalues EBANDS = -7124.52963939
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.12015429 eV
energy without entropy = -956.13225272 energy(sigma->0) = -956.12418710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080582E+03 (-0.4708789E+02)
number of electron 559.9999885 magnetization
augmentation part 42.2433938 magnetization
Broyden mixing:
rms(total) = 0.37642E+01 rms(broyden)= 0.37619E+01
rms(prec ) = 0.37969E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1348
1.1348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.67859979
-Hartree energ DENC = -77429.38130855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.83846522
PAW double counting = 45922.56067798 -45525.92883731
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5771.55830522
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.06194128 eV
energy without entropy = -848.07353709 energy(sigma->0) = -848.06580655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4675368E+00 (-0.1440002E+01)
number of electron 559.9999886 magnetization
augmentation part 41.5629695 magnetization
Broyden mixing:
rms(total) = 0.14620E+01 rms(broyden)= 0.14618E+01
rms(prec ) = 0.14901E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2793
1.2793 1.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.67859979
-Hartree energ DENC = -77637.85838446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.00551451
PAW double counting = 65597.97538843 -65201.01344147
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5574.11084808
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.59440445 eV
energy without entropy = -847.60600030 energy(sigma->0) = -847.59826973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3384671E+00 (-0.9579331E-01)
number of electron 559.9999886 magnetization
augmentation part 41.7774822 magnetization
Broyden mixing:
rms(total) = 0.59264E+00 rms(broyden)= 0.59263E+00
rms(prec ) = 0.60994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5584
1.0865 1.0865 2.5020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.67859979
-Hartree energ DENC = -77735.06102000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.98355000
PAW double counting = 75657.90030790 -75260.99091006
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5480.49523184
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.25593737 eV
energy without entropy = -847.26753321 energy(sigma->0) = -847.25980265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4688496E-01 (-0.4111767E-01)
number of electron 559.9999886 magnetization
augmentation part 41.7022812 magnetization
Broyden mixing:
rms(total) = 0.85617E-01 rms(broyden)= 0.85573E-01
rms(prec ) = 0.96221E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5016
2.5214 1.0377 1.0377 1.4098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.67859979
-Hartree energ DENC = -77859.43727695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.90311892
PAW double counting = 83507.50635546 -83111.17269416
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5361.41592230
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20905241 eV
energy without entropy = -847.22064825 energy(sigma->0) = -847.21291769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.6383228E-02 (-0.7021038E-02)
number of electron 559.9999886 magnetization
augmentation part 41.6593583 magnetization
Broyden mixing:
rms(total) = 0.58805E-01 rms(broyden)= 0.58776E-01
rms(prec ) = 0.67113E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3870
2.5548 1.6706 1.0273 1.0273 0.6549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.67859979
-Hartree energ DENC = -77882.62937221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45290124
PAW double counting = 83064.04094299 -82667.67017236
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5338.81710192
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21543563 eV
energy without entropy = -847.22703148 energy(sigma->0) = -847.21930092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1671726E-03 (-0.6446092E-03)
number of electron 559.9999886 magnetization
augmentation part 41.6727639 magnetization
Broyden mixing:
rms(total) = 0.33070E-01 rms(broyden)= 0.33066E-01
rms(prec ) = 0.42027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4780
2.5000 2.2680 1.0304 1.0304 1.0195 1.0195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.67859979
-Hartree energ DENC = -77893.45467539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55745657
PAW double counting = 82851.36979916 -82454.91712809
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5328.17808734
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21526846 eV
energy without entropy = -847.22686431 energy(sigma->0) = -847.21913374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1495839E-02 (-0.7082299E-03)
number of electron 559.9999886 magnetization
augmentation part 41.6734048 magnetization
Broyden mixing:
rms(total) = 0.11711E-01 rms(broyden)= 0.11699E-01
rms(prec ) = 0.20804E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5058
2.9616 2.5200 1.1484 1.1484 0.9023 0.9300 0.9300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.67859979
-Hartree energ DENC = -77910.55580205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69753732
PAW double counting = 82530.91662370 -82134.39673576
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5311.28575414
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21676430 eV
energy without entropy = -847.22836015 energy(sigma->0) = -847.22062958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3414814E-02 (-0.4366471E-03)
number of electron 559.9999886 magnetization
augmentation part 41.6785695 magnetization
Broyden mixing:
rms(total) = 0.13485E-01 rms(broyden)= 0.13479E-01
rms(prec ) = 0.17618E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5038
3.1341 2.5406 1.1480 1.1480 1.1462 1.1462 0.8836 0.8836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.67859979
-Hartree energ DENC = -77923.11504053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76780867
PAW double counting = 82437.39001837 -82040.82256333
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5298.84776892
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22017911 eV
energy without entropy = -847.23177496 energy(sigma->0) = -847.22404440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4018930E-02 (-0.2794900E-03)
number of electron 559.9999886 magnetization
augmentation part 41.6776998 magnetization
Broyden mixing:
rms(total) = 0.93925E-02 rms(broyden)= 0.93842E-02
rms(prec ) = 0.12279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6014
3.5032 2.4381 2.2364 1.1335 1.1335 0.8972 1.0309 1.0198 1.0198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.67859979
-Hartree energ DENC = -77930.36842375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79430162
PAW double counting = 82486.37505475 -82089.80785085
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5291.62464645
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22419805 eV
energy without entropy = -847.23579389 energy(sigma->0) = -847.22806333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4923075E-02 (-0.1210929E-03)
number of electron 559.9999886 magnetization
augmentation part 41.6758146 magnetization
Broyden mixing:
rms(total) = 0.35721E-02 rms(broyden)= 0.35659E-02
rms(prec ) = 0.53750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7166
4.8499 2.7787 2.4853 1.0794 1.0794 1.0866 1.0866 0.9202 0.9202 0.8797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.67859979
-Hartree energ DENC = -77938.96038113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82723846
PAW double counting = 82586.12804318 -82189.56850461
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.06288365
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22912112 eV
energy without entropy = -847.24071697 energy(sigma->0) = -847.23298640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2236537E-02 (-0.4123334E-04)
number of electron 559.9999886 magnetization
augmentation part 41.6744534 magnetization
Broyden mixing:
rms(total) = 0.36731E-02 rms(broyden)= 0.36717E-02
rms(prec ) = 0.43352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7154
5.3570 2.8273 2.4706 1.0207 1.0207 1.2054 1.0223 1.0223 1.1091 0.9631
0.8506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.67859979
-Hartree energ DENC = -77943.09841038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83251885
PAW double counting = 82601.02428039 -82204.46898945
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5278.92812371
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23135766 eV
energy without entropy = -847.24295350 energy(sigma->0) = -847.23522294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1053459E-02 (-0.1902084E-04)
number of electron 559.9999886 magnetization
augmentation part 41.6746020 magnetization
Broyden mixing:
rms(total) = 0.24815E-02 rms(broyden)= 0.24799E-02
rms(prec ) = 0.29518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7284
5.6665 2.8275 2.4563 1.3353 1.3353 1.2754 1.0549 1.0549 0.8744 0.8744
0.9932 0.9932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.67859979
-Hartree energ DENC = -77944.17356073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82768656
PAW double counting = 82585.32464347 -82188.76993090
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.84861614
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23241112 eV
energy without entropy = -847.24400696 energy(sigma->0) = -847.23627640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2346
total energy-change (2. order) :-0.7269193E-03 (-0.2756175E-05)
number of electron 559.9999886 magnetization
augmentation part 41.6748633 magnetization
Broyden mixing:
rms(total) = 0.13342E-02 rms(broyden)= 0.13340E-02
rms(prec ) = 0.17055E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8735
6.9115 3.2401 2.5419 2.4740 0.9679 0.9679 1.1771 1.1771 0.8660 1.0432
1.0432 0.9725 0.9725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.67859979
-Hartree energ DENC = -77944.84129875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82431934
PAW double counting = 82574.62999528 -82178.07595931
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.17756122
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23313804 eV
energy without entropy = -847.24473388 energy(sigma->0) = -847.23700332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5566867E-03 (-0.4013224E-05)
number of electron 559.9999886 magnetization
augmentation part 41.6752117 magnetization
Broyden mixing:
rms(total) = 0.72508E-03 rms(broyden)= 0.72439E-03
rms(prec ) = 0.87072E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8624
7.1003 3.4225 2.6180 2.4780 1.2479 1.2479 0.9885 0.9885 1.0308 1.0308
0.8717 0.8717 1.0886 1.0886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.67859979
-Hartree energ DENC = -77945.54357097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82160991
PAW double counting = 82567.68812470 -82171.13483923
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.47238577
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23369472 eV
energy without entropy = -847.24529057 energy(sigma->0) = -847.23756000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.9555807E-04 (-0.3198205E-05)
number of electron 559.9999886 magnetization
augmentation part 41.6749387 magnetization
Broyden mixing:
rms(total) = 0.67649E-03 rms(broyden)= 0.67532E-03
rms(prec ) = 0.75160E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8215
7.3574 3.5580 2.8015 2.4771 1.2603 1.2603 0.9839 0.9839 1.1259 1.1259
0.9187 0.9187 0.9544 0.7982 0.7982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.67859979
-Hartree energ DENC = -77945.68093603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82451324
PAW double counting = 82569.29923195 -82172.74577203
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.33819404
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23379028 eV
energy without entropy = -847.24538613 energy(sigma->0) = -847.23765556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3290985E-04 (-0.3346417E-06)
number of electron 559.9999886 magnetization
augmentation part 41.6750821 magnetization
Broyden mixing:
rms(total) = 0.59001E-03 rms(broyden)= 0.58998E-03
rms(prec ) = 0.63806E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8246
7.4080 3.7580 2.8197 2.4509 1.6339 1.2608 1.2608 1.0533 1.0533 0.8603
0.9021 0.9021 0.9731 0.9731 0.9421 0.9421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.67859979
-Hartree energ DENC = -77945.72955092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82421586
PAW double counting = 82568.64769359 -82172.09319772
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.29035063
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23382319 eV
energy without entropy = -847.24541904 energy(sigma->0) = -847.23768847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1964325E-04 (-0.2012582E-06)
number of electron 559.9999886 magnetization
augmentation part 41.6751114 magnetization
Broyden mixing:
rms(total) = 0.27731E-03 rms(broyden)= 0.27720E-03
rms(prec ) = 0.31216E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9062
7.8401 4.6918 2.9340 2.4967 2.2308 1.2472 1.2472 0.9909 0.9909 0.9682
0.9682 1.0110 1.0110 1.0247 1.0247 0.8644 0.8644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.67859979
-Hartree energ DENC = -77945.77141516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82483045
PAW double counting = 82570.82691659 -82174.27188876
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.24965258
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23384283 eV
energy without entropy = -847.24543868 energy(sigma->0) = -847.23770812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8386261E-05 (-0.1613548E-06)
number of electron 559.9999886 magnetization
augmentation part 41.6751114 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46019.67859979
-Hartree energ DENC = -77945.83316415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82542458
PAW double counting = 82571.36737610 -82174.81207106
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.18878333
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23385122 eV
energy without entropy = -847.24544707 energy(sigma->0) = -847.23771650
--------------------------------------------------------------------------------------------------------
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 -90.3138 2 -90.3006 3 -90.2501 4 -89.9485 5 -90.0519
6 -90.2177 7 -90.4188 8 -90.1679 9 -90.2371 10 -90.1977
11 -89.9193 12 -90.4424 13 -90.2043 14 -90.3689 15 -90.4623
16 -90.2818 17 -91.1956 18 -89.9654 19 -90.4070 20 -90.1893
21 -90.4770 22 -90.2423 23 -90.1676 24 -90.6409 25 -89.9426
26 -90.5933 27 -90.1824 28 -91.1890 29 -90.7742 30 -90.7165
31 -90.4874 32 -75.4336 33 -76.3327 34 -76.1500 35 -76.0028
36 -76.4491 37 -76.1227 38 -76.1399 39 -75.9576 40 -76.0579
41 -76.2430 42 -76.0652 43 -75.6968 44 -76.1982 45 -76.3135
46 -76.1993 47 -76.7606 48 -75.4632 49 -75.9553 50 -76.0985
51 -76.2143 52 -76.4131 53 -76.1890 54 -76.1578 55 -76.2192
56 -76.0444 57 -76.3566 58 -76.0442 59 -76.3598 60 -76.1121
61 -76.0635 62 -76.4821 63 -75.4661 64 -76.5241 65 -76.1323
66 -76.9484 67 -76.5054 68 -76.4364 69 -76.1135 70 -76.6021
71 -76.0678 72 -76.3699 73 -76.0531 74 -76.5533 75 -76.2762
76 -76.7944 77 -76.2931 78 -76.4041 79 -75.4934 80 -76.1120
81 -76.0844 82 -76.5048 83 -76.4860 84 -76.2478 85 -76.1581
86 -76.9629 87 -76.0424 88 -76.5335 89 -76.0346 90 -76.4950
91 -76.1764 92 -76.2857 93 -76.1869 94 -76.2987 95 -76.6232
96 -76.6152 97 -76.2782 98 -76.4000 99 -76.0544 100 -76.4596
101 -74.6790 102 -38.9214 103 -40.6581 104 -38.9568 105 -40.6057
106 -38.9396 107 -40.7114 108 -38.9687 109 -40.6884 110 -40.5027
111 -40.3179 112 -40.5455 113 -40.2951 114 -40.1665 115 -40.6969
116 -38.5679 117 -38.7231
E-fermi : -1.1931 XC(G=0): -6.1495 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4574 2.00000
2 -21.8815 2.00000
3 -21.8702 2.00000
4 -21.7330 2.00000
5 -21.6415 2.00000
6 -21.6193 2.00000
7 -21.5633 2.00000
8 -21.4805 2.00000
9 -21.4546 2.00000
10 -21.4094 2.00000
11 -21.3860 2.00000
12 -21.3618 2.00000
13 -21.3024 2.00000
14 -21.2421 2.00000
15 -21.1350 2.00000
16 -21.1068 2.00000
17 -21.1014 2.00000
18 -21.0815 2.00000
19 -21.0472 2.00000
20 -21.0177 2.00000
21 -20.9564 2.00000
22 -20.8799 2.00000
23 -20.8753 2.00000
24 -20.7869 2.00000
25 -20.7750 2.00000
26 -20.7413 2.00000
27 -20.6443 2.00000
28 -20.5728 2.00000
29 -20.5488 2.00000
30 -20.5072 2.00000
31 -20.4707 2.00000
32 -20.4172 2.00000
33 -20.3922 2.00000
34 -20.3568 2.00000
35 -20.3293 2.00000
36 -20.3283 2.00000
37 -20.3092 2.00000
38 -20.2591 2.00000
39 -20.1908 2.00000
40 -20.1596 2.00000
41 -20.1482 2.00000
42 -20.1331 2.00000
43 -20.1289 2.00000
44 -20.0794 2.00000
45 -20.0707 2.00000
46 -20.0465 2.00000
47 -20.0040 2.00000
48 -19.9806 2.00000
49 -19.9598 2.00000
50 -19.9463 2.00000
51 -19.9157 2.00000
52 -19.9009 2.00000
53 -19.8830 2.00000
54 -19.8592 2.00000
55 -19.8529 2.00000
56 -19.8120 2.00000
57 -19.8051 2.00000
58 -19.7783 2.00000
59 -19.7603 2.00000
60 -19.7345 2.00000
61 -19.7262 2.00000
62 -19.6961 2.00000
63 -19.6922 2.00000
64 -19.6785 2.00000
65 -19.6559 2.00000
66 -19.6494 2.00000
67 -19.5739 2.00000
68 -19.5419 2.00000
69 -19.4961 2.00000
70 -19.3601 2.00000
71 -11.7206 2.00000
72 -11.2874 2.00000
73 -11.1667 2.00000
74 -10.9749 2.00000
75 -10.9399 2.00000
76 -10.9091 2.00000
77 -10.8799 2.00000
78 -10.7788 2.00000
79 -10.7689 2.00000
80 -10.7367 2.00000
81 -10.4969 2.00000
82 -10.1055 2.00000
83 -10.0046 2.00000
84 -9.9832 2.00000
85 -9.9694 2.00000
86 -9.9484 2.00000
87 -9.9363 2.00000
88 -9.8756 2.00000
89 -9.8622 2.00000
90 -9.7189 2.00000
91 -9.6529 2.00000
92 -9.5432 2.00000
93 -9.1452 2.00000
94 -9.0706 2.00000
95 -8.9770 2.00000
96 -8.9374 2.00000
97 -8.8641 2.00000
98 -8.8389 2.00000
99 -8.8202 2.00000
100 -8.7515 2.00000
101 -8.7274 2.00000
102 -8.6411 2.00000
103 -8.5956 2.00000
104 -8.5123 2.00000
105 -8.4740 2.00000
106 -8.3915 2.00000
107 -8.3034 2.00000
108 -8.2352 2.00000
109 -8.1540 2.00000
110 -8.1305 2.00000
111 -8.1153 2.00000
112 -8.0374 2.00000
113 -8.0192 2.00000
114 -7.9922 2.00000
115 -7.9789 2.00000
116 -7.9625 2.00000
117 -7.9401 2.00000
118 -7.9169 2.00000
119 -7.8873 2.00000
120 -7.8807 2.00000
121 -7.8703 2.00000
122 -7.8384 2.00000
123 -7.8137 2.00000
124 -7.7754 2.00000
125 -7.7251 2.00000
126 -7.6956 2.00000
127 -7.6759 2.00000
128 -7.6358 2.00000
129 -7.6005 2.00000
130 -7.5459 2.00000
131 -7.5330 2.00000
132 -7.4824 2.00000
133 -7.4704 2.00000
134 -7.4220 2.00000
135 -7.4011 2.00000
136 -7.3603 2.00000
137 -7.2757 2.00000
138 -7.2393 2.00000
139 -7.1457 2.00000
140 -7.1311 2.00000
141 -6.9519 2.00000
142 -6.6894 2.00000
143 -6.2393 2.00000
144 -6.0245 2.00000
145 -5.9578 2.00000
146 -5.8118 2.00000
147 -5.7521 2.00000
148 -5.7494 2.00000
149 -5.6838 2.00000
150 -5.6663 2.00000
151 -5.6300 2.00000
152 -5.6177 2.00000
153 -5.5636 2.00000
154 -5.5248 2.00000
155 -5.5031 2.00000
156 -5.4721 2.00000
157 -5.4524 2.00000
158 -5.4416 2.00000
159 -5.3956 2.00000
160 -5.3896 2.00000
161 -5.3822 2.00000
162 -5.3604 2.00000
163 -5.3515 2.00000
164 -5.3123 2.00000
165 -5.2445 2.00000
166 -5.2385 2.00000
167 -5.2083 2.00000
168 -5.1743 2.00000
169 -5.1018 2.00000
170 -5.0647 2.00000
171 -5.0475 2.00000
172 -5.0334 2.00000
173 -5.0161 2.00000
174 -4.9935 2.00000
175 -4.9797 2.00000
176 -4.9425 2.00000
177 -4.9202 2.00000
178 -4.8994 2.00000
179 -4.8669 2.00000
180 -4.8512 2.00000
181 -4.8341 2.00000
182 -4.8273 2.00000
183 -4.8104 2.00000
184 -4.7964 2.00000
185 -4.7380 2.00000
186 -4.7202 2.00000
187 -4.7042 2.00000
188 -4.6952 2.00000
189 -4.6852 2.00000
190 -4.6723 2.00000
191 -4.6350 2.00000
192 -4.6050 2.00000
193 -4.5816 2.00000
194 -4.5749 2.00000
195 -4.5333 2.00000
196 -4.5092 2.00000
197 -4.4950 2.00000
198 -4.4614 2.00000
199 -4.4418 2.00000
200 -4.4286 2.00000
201 -4.3936 2.00000
202 -4.3912 2.00000
203 -4.3544 2.00000
204 -4.3349 2.00000
205 -4.3173 2.00000
206 -4.2935 2.00000
207 -4.2796 2.00000
208 -4.2568 2.00000
209 -4.2447 2.00000
210 -4.2112 2.00000
211 -4.1850 2.00000
212 -4.1658 2.00000
213 -4.1354 2.00000
214 -4.1051 2.00000
215 -4.0768 2.00000
216 -4.0522 2.00000
217 -4.0194 2.00000
218 -3.9761 2.00000
219 -3.9662 2.00000
220 -3.9440 2.00000
221 -3.9149 2.00000
222 -3.9008 2.00000
223 -3.8635 2.00000
224 -3.8595 2.00000
225 -3.8477 2.00000
226 -3.8187 2.00000
227 -3.8003 2.00000
228 -3.7798 2.00000
229 -3.7435 2.00000
230 -3.7324 2.00000
231 -3.7104 2.00000
232 -3.6935 2.00000
233 -3.6713 2.00000
234 -3.6526 2.00000
235 -3.6088 2.00000
236 -3.5995 2.00000
237 -3.5729 2.00000
238 -3.5593 2.00000
239 -3.5407 2.00000
240 -3.4969 2.00000
241 -3.4748 2.00000
242 -3.4588 2.00000
243 -3.4330 2.00000
244 -3.4201 2.00000
245 -3.3911 2.00000
246 -3.3811 2.00000
247 -3.3434 2.00000
248 -3.3276 2.00000
249 -3.3113 2.00000
250 -3.2826 2.00000
251 -3.2619 2.00000
252 -3.2429 2.00000
253 -3.2388 2.00000
254 -3.2131 2.00000
255 -3.1979 2.00000
256 -3.1668 2.00000
257 -3.1419 2.00000
258 -3.1292 2.00000
259 -3.0996 2.00000
260 -3.0781 2.00000
261 -3.0751 2.00000
262 -3.0529 2.00000
263 -3.0283 2.00000
264 -3.0047 2.00000
265 -2.9922 2.00000
266 -2.9844 2.00000
267 -2.9657 2.00000
268 -2.9474 2.00000
269 -2.8700 2.00000
270 -2.8411 2.00000
271 -2.8052 2.00000
272 -2.7478 2.00000
273 -2.7187 2.00000
274 -2.6899 2.00000
275 -2.6528 2.00000
276 -2.5572 2.00000
277 -2.4984 2.00000
278 -2.4499 2.00000
279 -2.4207 2.00000
280 -1.3614 1.99989
281 2.5583 -0.00000
282 3.1383 -0.00000
283 3.6288 -0.00000
284 4.0288 -0.00000
285 4.3848 0.00000
286 4.4662 0.00000
287 4.4963 0.00000
288 4.5724 0.00000
289 4.6214 0.00000
290 4.8075 0.00000
291 4.8416 0.00000
292 5.1122 0.00000
293 5.1607 0.00000
294 5.1917 0.00000
295 5.2395 0.00000
296 5.2887 0.00000
297 5.3727 0.00000
298 5.3778 0.00000
299 5.4526 0.00000
300 5.4891 0.00000
301 5.5894 0.00000
302 5.6413 0.00000
303 5.7152 0.00000
304 5.7194 0.00000
305 5.8522 0.00000
306 5.9100 0.00000
307 5.9944 0.00000
308 6.0395 0.00000
309 6.0905 0.00000
310 6.1245 0.00000
311 6.1900 0.00000
312 6.2215 0.00000
313 6.2538 0.00000
314 6.2737 0.00000
315 6.3393 0.00000
316 6.3483 0.00000
317 6.3643 0.00000
318 6.4098 0.00000
319 6.4562 0.00000
320 6.5111 0.00000
321 6.5474 0.00000
322 6.5562 0.00000
323 6.5900 0.00000
324 6.5928 0.00000
325 6.6312 0.00000
326 6.6552 0.00000
327 6.6652 0.00000
328 6.7449 0.00000
329 6.7660 0.00000
330 6.8019 0.00000
331 6.8278 0.00000
332 6.8430 0.00000
333 6.8592 0.00000
334 6.8762 0.00000
335 6.8793 0.00000
336 6.9259 0.00000
337 6.9906 0.00000
338 6.9959 0.00000
339 7.0325 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4402 2.00000
2 -21.9565 2.00000
3 -21.8048 2.00000
4 -21.6956 2.00000
5 -21.6916 2.00000
6 -21.5969 2.00000
7 -21.5508 2.00000
8 -21.5099 2.00000
9 -21.4303 2.00000
10 -21.3836 2.00000
11 -21.3552 2.00000
12 -21.3142 2.00000
13 -21.2953 2.00000
14 -21.2882 2.00000
15 -21.2587 2.00000
16 -21.2367 2.00000
17 -21.2033 2.00000
18 -21.1731 2.00000
19 -20.9825 2.00000
20 -20.9650 2.00000
21 -20.8534 2.00000
22 -20.8255 2.00000
23 -20.8159 2.00000
24 -20.7805 2.00000
25 -20.7072 2.00000
26 -20.6792 2.00000
27 -20.6484 2.00000
28 -20.6025 2.00000
29 -20.5851 2.00000
30 -20.5383 2.00000
31 -20.4679 2.00000
32 -20.4254 2.00000
33 -20.4156 2.00000
34 -20.3573 2.00000
35 -20.3158 2.00000
36 -20.2834 2.00000
37 -20.2387 2.00000
38 -20.2287 2.00000
39 -20.2075 2.00000
40 -20.1986 2.00000
41 -20.1616 2.00000
42 -20.1260 2.00000
43 -20.1049 2.00000
44 -20.0756 2.00000
45 -20.0361 2.00000
46 -20.0211 2.00000
47 -20.0119 2.00000
48 -19.9896 2.00000
49 -19.9734 2.00000
50 -19.9673 2.00000
51 -19.9208 2.00000
52 -19.9168 2.00000
53 -19.8829 2.00000
54 -19.8722 2.00000
55 -19.8522 2.00000
56 -19.8206 2.00000
57 -19.8114 2.00000
58 -19.7710 2.00000
59 -19.7576 2.00000
60 -19.7458 2.00000
61 -19.7331 2.00000
62 -19.7253 2.00000
63 -19.7222 2.00000
64 -19.6957 2.00000
65 -19.6663 2.00000
66 -19.6447 2.00000
67 -19.5649 2.00000
68 -19.5406 2.00000
69 -19.4960 2.00000
70 -19.3602 2.00000
71 -11.5084 2.00000
72 -11.3849 2.00000
73 -11.2052 2.00000
74 -11.0671 2.00000
75 -10.9914 2.00000
76 -10.9004 2.00000
77 -10.7027 2.00000
78 -10.6527 2.00000
79 -10.6021 2.00000
80 -10.5807 2.00000
81 -10.5698 2.00000
82 -10.5116 2.00000
83 -10.4278 2.00000
84 -10.3452 2.00000
85 -10.0164 2.00000
86 -9.9589 2.00000
87 -9.8734 2.00000
88 -9.7772 2.00000
89 -9.6529 2.00000
90 -9.3356 2.00000
91 -9.2683 2.00000
92 -9.2187 2.00000
93 -9.1864 2.00000
94 -9.1627 2.00000
95 -9.1373 2.00000
96 -9.1147 2.00000
97 -9.0742 2.00000
98 -8.9442 2.00000
99 -8.8436 2.00000
100 -8.7788 2.00000
101 -8.7354 2.00000
102 -8.6711 2.00000
103 -8.5903 2.00000
104 -8.5413 2.00000
105 -8.4734 2.00000
106 -8.3549 2.00000
107 -8.2500 2.00000
108 -8.2416 2.00000
109 -8.1486 2.00000
110 -8.0985 2.00000
111 -8.0777 2.00000
112 -8.0306 2.00000
113 -8.0284 2.00000
114 -8.0140 2.00000
115 -7.9847 2.00000
116 -7.9559 2.00000
117 -7.9168 2.00000
118 -7.9067 2.00000
119 -7.8717 2.00000
120 -7.8614 2.00000
121 -7.8283 2.00000
122 -7.8020 2.00000
123 -7.7766 2.00000
124 -7.7434 2.00000
125 -7.7262 2.00000
126 -7.7169 2.00000
127 -7.6963 2.00000
128 -7.6592 2.00000
129 -7.6397 2.00000
130 -7.5719 2.00000
131 -7.5610 2.00000
132 -7.5038 2.00000
133 -7.4566 2.00000
134 -7.4305 2.00000
135 -7.4096 2.00000
136 -7.4014 2.00000
137 -7.3315 2.00000
138 -7.1908 2.00000
139 -7.1351 2.00000
140 -7.1303 2.00000
141 -6.9388 2.00000
142 -6.7274 2.00000
143 -6.1658 2.00000
144 -6.0380 2.00000
145 -5.9379 2.00000
146 -5.8391 2.00000
147 -5.7713 2.00000
148 -5.7246 2.00000
149 -5.6988 2.00000
150 -5.6833 2.00000
151 -5.6541 2.00000
152 -5.6194 2.00000
153 -5.5595 2.00000
154 -5.5414 2.00000
155 -5.5098 2.00000
156 -5.4715 2.00000
157 -5.4387 2.00000
158 -5.3827 2.00000
159 -5.3564 2.00000
160 -5.3475 2.00000
161 -5.3277 2.00000
162 -5.3228 2.00000
163 -5.2907 2.00000
164 -5.2481 2.00000
165 -5.2442 2.00000
166 -5.2069 2.00000
167 -5.1888 2.00000
168 -5.1737 2.00000
169 -5.1341 2.00000
170 -5.1215 2.00000
171 -5.1177 2.00000
172 -5.0687 2.00000
173 -5.0605 2.00000
174 -5.0379 2.00000
175 -5.0082 2.00000
176 -4.9893 2.00000
177 -4.9775 2.00000
178 -4.9519 2.00000
179 -4.9184 2.00000
180 -4.8739 2.00000
181 -4.8432 2.00000
182 -4.8394 2.00000
183 -4.8137 2.00000
184 -4.7666 2.00000
185 -4.7538 2.00000
186 -4.7365 2.00000
187 -4.6852 2.00000
188 -4.6773 2.00000
189 -4.6461 2.00000
190 -4.6225 2.00000
191 -4.5972 2.00000
192 -4.5789 2.00000
193 -4.5365 2.00000
194 -4.5204 2.00000
195 -4.5082 2.00000
196 -4.4894 2.00000
197 -4.4727 2.00000
198 -4.4646 2.00000
199 -4.4411 2.00000
200 -4.4283 2.00000
201 -4.3905 2.00000
202 -4.3683 2.00000
203 -4.3573 2.00000
204 -4.3372 2.00000
205 -4.3027 2.00000
206 -4.2878 2.00000
207 -4.2601 2.00000
208 -4.2310 2.00000
209 -4.2248 2.00000
210 -4.2138 2.00000
211 -4.1637 2.00000
212 -4.1474 2.00000
213 -4.1256 2.00000
214 -4.1124 2.00000
215 -4.0834 2.00000
216 -4.0704 2.00000
217 -4.0630 2.00000
218 -4.0546 2.00000
219 -3.9707 2.00000
220 -3.9472 2.00000
221 -3.9120 2.00000
222 -3.8746 2.00000
223 -3.8627 2.00000
224 -3.8540 2.00000
225 -3.8406 2.00000
226 -3.8242 2.00000
227 -3.8164 2.00000
228 -3.8105 2.00000
229 -3.7841 2.00000
230 -3.7356 2.00000
231 -3.7301 2.00000
232 -3.7141 2.00000
233 -3.6753 2.00000
234 -3.6692 2.00000
235 -3.6513 2.00000
236 -3.6221 2.00000
237 -3.6011 2.00000
238 -3.5671 2.00000
239 -3.5395 2.00000
240 -3.5281 2.00000
241 -3.4913 2.00000
242 -3.4489 2.00000
243 -3.4313 2.00000
244 -3.3885 2.00000
245 -3.3669 2.00000
246 -3.3455 2.00000
247 -3.3320 2.00000
248 -3.3230 2.00000
249 -3.2955 2.00000
250 -3.2796 2.00000
251 -3.2674 2.00000
252 -3.2598 2.00000
253 -3.2268 2.00000
254 -3.2058 2.00000
255 -3.1664 2.00000
256 -3.1597 2.00000
257 -3.1338 2.00000
258 -3.1109 2.00000
259 -3.0878 2.00000
260 -3.0789 2.00000
261 -3.0681 2.00000
262 -3.0551 2.00000
263 -3.0368 2.00000
264 -3.0119 2.00000
265 -2.9903 2.00000
266 -2.9793 2.00000
267 -2.9461 2.00000
268 -2.9256 2.00000
269 -2.8788 2.00000
270 -2.8757 2.00000
271 -2.8040 2.00000
272 -2.7884 2.00000
273 -2.7311 2.00000
274 -2.6526 2.00000
275 -2.6288 2.00000
276 -2.5805 2.00000
277 -2.5113 2.00000
278 -2.4617 2.00000
279 -2.4561 2.00000
280 -1.3613 1.99952
281 2.8486 -0.00000
282 3.5681 -0.00000
283 3.6634 -0.00000
284 3.7332 -0.00000
285 3.9791 -0.00000
286 4.1842 0.00000
287 4.3383 0.00000
288 4.7475 0.00000
289 4.7654 0.00000
290 4.7798 0.00000
291 4.8310 0.00000
292 4.8726 0.00000
293 4.9189 0.00000
294 5.0944 0.00000
295 5.1628 0.00000
296 5.3263 0.00000
297 5.3838 0.00000
298 5.4544 0.00000
299 5.5513 0.00000
300 5.6293 0.00000
301 5.6711 0.00000
302 5.7335 0.00000
303 5.7707 0.00000
304 5.7899 0.00000
305 5.8168 0.00000
306 5.8920 0.00000
307 5.9877 0.00000
308 6.0678 0.00000
309 6.1022 0.00000
310 6.1339 0.00000
311 6.1597 0.00000
312 6.1879 0.00000
313 6.2575 0.00000
314 6.2986 0.00000
315 6.3044 0.00000
316 6.3768 0.00000
317 6.4090 0.00000
318 6.4410 0.00000
319 6.5057 0.00000
320 6.5312 0.00000
321 6.5542 0.00000
322 6.5900 0.00000
323 6.6234 0.00000
324 6.6581 0.00000
325 6.6676 0.00000
326 6.7137 0.00000
327 6.7423 0.00000
328 6.7638 0.00000
329 6.7898 0.00000
330 6.8169 0.00000
331 6.8281 0.00000
332 6.8566 0.00000
333 6.8651 0.00000
334 6.9064 0.00000
335 6.9335 0.00000
336 6.9541 0.00000
337 6.9731 0.00000
338 7.0004 0.00000
339 7.0376 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.4461 2.00000
2 -21.8831 2.00000
3 -21.8366 2.00000
4 -21.7529 2.00000
5 -21.7070 2.00000
6 -21.5693 2.00000
7 -21.5484 2.00000
8 -21.4931 2.00000
9 -21.4584 2.00000
10 -21.3621 2.00000
11 -21.3604 2.00000
12 -21.3384 2.00000
13 -21.2971 2.00000
14 -21.2876 2.00000
15 -21.2536 2.00000
16 -21.2277 2.00000
17 -21.2015 2.00000
18 -21.1064 2.00000
19 -20.9936 2.00000
20 -20.9743 2.00000
21 -20.8946 2.00000
22 -20.8704 2.00000
23 -20.7954 2.00000
24 -20.7668 2.00000
25 -20.7307 2.00000
26 -20.6878 2.00000
27 -20.6359 2.00000
28 -20.5895 2.00000
29 -20.5720 2.00000
30 -20.5351 2.00000
31 -20.4798 2.00000
32 -20.4612 2.00000
33 -20.4006 2.00000
34 -20.3594 2.00000
35 -20.3111 2.00000
36 -20.2623 2.00000
37 -20.2413 2.00000
38 -20.2326 2.00000
39 -20.2180 2.00000
40 -20.2088 2.00000
41 -20.1712 2.00000
42 -20.1226 2.00000
43 -20.0931 2.00000
44 -20.0494 2.00000
45 -20.0368 2.00000
46 -20.0315 2.00000
47 -20.0017 2.00000
48 -19.9757 2.00000
49 -19.9436 2.00000
50 -19.9322 2.00000
51 -19.9067 2.00000
52 -19.8974 2.00000
53 -19.8861 2.00000
54 -19.8686 2.00000
55 -19.8481 2.00000
56 -19.8443 2.00000
57 -19.8254 2.00000
58 -19.7870 2.00000
59 -19.7715 2.00000
60 -19.7666 2.00000
61 -19.7589 2.00000
62 -19.7419 2.00000
63 -19.6848 2.00000
64 -19.6613 2.00000
65 -19.6474 2.00000
66 -19.6247 2.00000
67 -19.6153 2.00000
68 -19.5861 2.00000
69 -19.4854 2.00000
70 -19.3603 2.00000
71 -11.5393 2.00000
72 -11.4369 2.00000
73 -11.2117 2.00000
74 -11.0505 2.00000
75 -10.8795 2.00000
76 -10.8576 2.00000
77 -10.7492 2.00000
78 -10.6656 2.00000
79 -10.5975 2.00000
80 -10.5236 2.00000
81 -10.5167 2.00000
82 -10.5012 2.00000
83 -10.4697 2.00000
84 -10.4510 2.00000
85 -9.9944 2.00000
86 -9.9440 2.00000
87 -9.9141 2.00000
88 -9.8581 2.00000
89 -9.4212 2.00000
90 -9.3462 2.00000
91 -9.3265 2.00000
92 -9.2647 2.00000
93 -9.2121 2.00000
94 -9.1761 2.00000
95 -9.1267 2.00000
96 -9.1064 2.00000
97 -9.0885 2.00000
98 -8.9286 2.00000
99 -8.8638 2.00000
100 -8.7186 2.00000
101 -8.6196 2.00000
102 -8.5603 2.00000
103 -8.4764 2.00000
104 -8.4582 2.00000
105 -8.4247 2.00000
106 -8.3947 2.00000
107 -8.3693 2.00000
108 -8.3608 2.00000
109 -8.3072 2.00000
110 -8.2065 2.00000
111 -8.1734 2.00000
112 -8.1237 2.00000
113 -8.0704 2.00000
114 -8.0202 2.00000
115 -7.9693 2.00000
116 -7.9384 2.00000
117 -7.9172 2.00000
118 -7.8776 2.00000
119 -7.8523 2.00000
120 -7.8362 2.00000
121 -7.8206 2.00000
122 -7.7947 2.00000
123 -7.7676 2.00000
124 -7.7461 2.00000
125 -7.7235 2.00000
126 -7.7152 2.00000
127 -7.6762 2.00000
128 -7.6430 2.00000
129 -7.6086 2.00000
130 -7.6018 2.00000
131 -7.5853 2.00000
132 -7.5164 2.00000
133 -7.4935 2.00000
134 -7.4046 2.00000
135 -7.3818 2.00000
136 -7.3570 2.00000
137 -7.3456 2.00000
138 -7.2436 2.00000
139 -7.1366 2.00000
140 -7.1337 2.00000
141 -6.9645 2.00000
142 -6.6826 2.00000
143 -6.1945 2.00000
144 -6.0384 2.00000
145 -5.9574 2.00000
146 -5.8780 2.00000
147 -5.7673 2.00000
148 -5.6794 2.00000
149 -5.6441 2.00000
150 -5.6004 2.00000
151 -5.5914 2.00000
152 -5.5715 2.00000
153 -5.5496 2.00000
154 -5.5354 2.00000
155 -5.5007 2.00000
156 -5.4747 2.00000
157 -5.4527 2.00000
158 -5.4152 2.00000
159 -5.4023 2.00000
160 -5.3856 2.00000
161 -5.3481 2.00000
162 -5.3197 2.00000
163 -5.3021 2.00000
164 -5.2478 2.00000
165 -5.2084 2.00000
166 -5.1794 2.00000
167 -5.1718 2.00000
168 -5.1499 2.00000
169 -5.1350 2.00000
170 -5.1020 2.00000
171 -5.0780 2.00000
172 -5.0619 2.00000
173 -5.0384 2.00000
174 -5.0168 2.00000
175 -4.9951 2.00000
176 -4.9602 2.00000
177 -4.9382 2.00000
178 -4.9251 2.00000
179 -4.9029 2.00000
180 -4.8582 2.00000
181 -4.8420 2.00000
182 -4.8112 2.00000
183 -4.7988 2.00000
184 -4.7793 2.00000
185 -4.7616 2.00000
186 -4.7434 2.00000
187 -4.7247 2.00000
188 -4.7053 2.00000
189 -4.6863 2.00000
190 -4.6748 2.00000
191 -4.6361 2.00000
192 -4.6358 2.00000
193 -4.5927 2.00000
194 -4.5736 2.00000
195 -4.5473 2.00000
196 -4.5165 2.00000
197 -4.4885 2.00000
198 -4.4655 2.00000
199 -4.4476 2.00000
200 -4.4110 2.00000
201 -4.3754 2.00000
202 -4.3521 2.00000
203 -4.3373 2.00000
204 -4.3226 2.00000
205 -4.2891 2.00000
206 -4.2609 2.00000
207 -4.2372 2.00000
208 -4.2094 2.00000
209 -4.1960 2.00000
210 -4.1598 2.00000
211 -4.1530 2.00000
212 -4.1305 2.00000
213 -4.1239 2.00000
214 -4.0948 2.00000
215 -4.0669 2.00000
216 -4.0564 2.00000
217 -4.0379 2.00000
218 -4.0100 2.00000
219 -3.9960 2.00000
220 -3.9867 2.00000
221 -3.9770 2.00000
222 -3.9322 2.00000
223 -3.9274 2.00000
224 -3.9207 2.00000
225 -3.8823 2.00000
226 -3.8501 2.00000
227 -3.8305 2.00000
228 -3.7940 2.00000
229 -3.7491 2.00000
230 -3.7256 2.00000
231 -3.6973 2.00000
232 -3.6915 2.00000
233 -3.6866 2.00000
234 -3.6616 2.00000
235 -3.6247 2.00000
236 -3.5985 2.00000
237 -3.5925 2.00000
238 -3.5779 2.00000
239 -3.5077 2.00000
240 -3.4777 2.00000
241 -3.4605 2.00000
242 -3.4431 2.00000
243 -3.4212 2.00000
244 -3.4091 2.00000
245 -3.4027 2.00000
246 -3.3337 2.00000
247 -3.3264 2.00000
248 -3.3144 2.00000
249 -3.2940 2.00000
250 -3.2644 2.00000
251 -3.2607 2.00000
252 -3.2396 2.00000
253 -3.2376 2.00000
254 -3.2091 2.00000
255 -3.1923 2.00000
256 -3.1726 2.00000
257 -3.1619 2.00000
258 -3.1307 2.00000
259 -3.1254 2.00000
260 -3.1007 2.00000
261 -3.0965 2.00000
262 -3.0695 2.00000
263 -3.0386 2.00000
264 -2.9923 2.00000
265 -2.9765 2.00000
266 -2.9487 2.00000
267 -2.9468 2.00000
268 -2.9175 2.00000
269 -2.8979 2.00000
270 -2.8754 2.00000
271 -2.8596 2.00000
272 -2.7727 2.00000
273 -2.7119 2.00000
274 -2.6711 2.00000
275 -2.6193 2.00000
276 -2.6087 2.00000
277 -2.4799 2.00000
278 -2.4766 2.00000
279 -2.4421 2.00000
280 -1.3618 2.00063
281 3.0328 -0.00000
282 3.3123 -0.00000
283 3.6262 -0.00000
284 3.6751 -0.00000
285 4.0805 -0.00000
286 4.1047 -0.00000
287 4.4390 0.00000
288 4.6572 0.00000
289 4.7652 0.00000
290 4.7815 0.00000
291 4.8124 0.00000
292 4.8320 0.00000
293 5.0613 0.00000
294 5.1412 0.00000
295 5.2472 0.00000
296 5.3052 0.00000
297 5.3817 0.00000
298 5.4849 0.00000
299 5.5378 0.00000
300 5.5887 0.00000
301 5.6538 0.00000
302 5.6659 0.00000
303 5.7532 0.00000
304 5.8055 0.00000
305 5.8792 0.00000
306 5.8980 0.00000
307 5.9326 0.00000
308 6.0042 0.00000
309 6.0294 0.00000
310 6.1088 0.00000
311 6.1915 0.00000
312 6.2618 0.00000
313 6.2874 0.00000
314 6.3255 0.00000
315 6.3890 0.00000
316 6.3990 0.00000
317 6.4204 0.00000
318 6.4589 0.00000
319 6.4672 0.00000
320 6.4870 0.00000
321 6.5268 0.00000
322 6.5327 0.00000
323 6.6141 0.00000
324 6.6367 0.00000
325 6.6580 0.00000
326 6.6694 0.00000
327 6.7301 0.00000
328 6.7596 0.00000
329 6.7785 0.00000
330 6.7994 0.00000
331 6.8075 0.00000
332 6.8365 0.00000
333 6.8491 0.00000
334 6.9365 0.00000
335 6.9434 0.00000
336 6.9840 0.00000
337 6.9948 0.00000
338 7.0235 0.00000
339 7.0543 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.4300 2.00000
2 -21.9268 2.00000
3 -21.7913 2.00000
4 -21.7278 2.00000
5 -21.6681 2.00000
6 -21.6376 2.00000
7 -21.5589 2.00000
8 -21.4983 2.00000
9 -21.4736 2.00000
10 -21.4403 2.00000
11 -21.3856 2.00000
12 -21.3620 2.00000
13 -21.3015 2.00000
14 -21.2822 2.00000
15 -21.2174 2.00000
16 -21.1744 2.00000
17 -21.1385 2.00000
18 -21.0958 2.00000
19 -21.0606 2.00000
20 -20.9593 2.00000
21 -20.9428 2.00000
22 -20.9058 2.00000
23 -20.8111 2.00000
24 -20.7743 2.00000
25 -20.7151 2.00000
26 -20.6637 2.00000
27 -20.6362 2.00000
28 -20.5642 2.00000
29 -20.5140 2.00000
30 -20.4871 2.00000
31 -20.4474 2.00000
32 -20.4190 2.00000
33 -20.3933 2.00000
34 -20.3806 2.00000
35 -20.3450 2.00000
36 -20.3153 2.00000
37 -20.2389 2.00000
38 -20.2015 2.00000
39 -20.1645 2.00000
40 -20.1244 2.00000
41 -20.1084 2.00000
42 -20.1060 2.00000
43 -20.0915 2.00000
44 -20.0687 2.00000
45 -20.0574 2.00000
46 -20.0526 2.00000
47 -20.0235 2.00000
48 -20.0015 2.00000
49 -19.9800 2.00000
50 -19.9491 2.00000
51 -19.9301 2.00000
52 -19.9194 2.00000
53 -19.8841 2.00000
54 -19.8710 2.00000
55 -19.8524 2.00000
56 -19.8381 2.00000
57 -19.8281 2.00000
58 -19.7913 2.00000
59 -19.7710 2.00000
60 -19.7591 2.00000
61 -19.7477 2.00000
62 -19.7403 2.00000
63 -19.7358 2.00000
64 -19.7189 2.00000
65 -19.6349 2.00000
66 -19.6153 2.00000
67 -19.6092 2.00000
68 -19.5838 2.00000
69 -19.4847 2.00000
70 -19.3602 2.00000
71 -11.3873 2.00000
72 -11.2175 2.00000
73 -11.1578 2.00000
74 -11.0939 2.00000
75 -11.0642 2.00000
76 -10.8862 2.00000
77 -10.8379 2.00000
78 -10.8163 2.00000
79 -10.7575 2.00000
80 -10.6980 2.00000
81 -10.4992 2.00000
82 -10.4255 2.00000
83 -10.3228 2.00000
84 -10.2936 2.00000
85 -10.0236 2.00000
86 -9.9760 2.00000
87 -9.8502 2.00000
88 -9.7195 2.00000
89 -9.5449 2.00000
90 -9.4605 2.00000
91 -9.4402 2.00000
92 -9.2694 2.00000
93 -9.2309 2.00000
94 -9.1272 2.00000
95 -9.0789 2.00000
96 -8.9925 2.00000
97 -8.9259 2.00000
98 -8.8470 2.00000
99 -8.7908 2.00000
100 -8.7603 2.00000
101 -8.7099 2.00000
102 -8.6959 2.00000
103 -8.5911 2.00000
104 -8.4663 2.00000
105 -8.4455 2.00000
106 -8.4231 2.00000
107 -8.3510 2.00000
108 -8.3235 2.00000
109 -8.3166 2.00000
110 -8.2221 2.00000
111 -8.1576 2.00000
112 -8.0525 2.00000
113 -7.9860 2.00000
114 -7.9850 2.00000
115 -7.9615 2.00000
116 -7.9342 2.00000
117 -7.9150 2.00000
118 -7.9021 2.00000
119 -7.8724 2.00000
120 -7.8483 2.00000
121 -7.8161 2.00000
122 -7.8053 2.00000
123 -7.7767 2.00000
124 -7.7613 2.00000
125 -7.7228 2.00000
126 -7.6909 2.00000
127 -7.6807 2.00000
128 -7.6479 2.00000
129 -7.6369 2.00000
130 -7.6071 2.00000
131 -7.5920 2.00000
132 -7.5074 2.00000
133 -7.5030 2.00000
134 -7.4454 2.00000
135 -7.3918 2.00000
136 -7.3778 2.00000
137 -7.3687 2.00000
138 -7.1623 2.00000
139 -7.1569 2.00000
140 -7.1331 2.00000
141 -6.9574 2.00000
142 -6.7270 2.00000
143 -6.1153 2.00000
144 -6.0344 2.00000
145 -5.9282 2.00000
146 -5.8451 2.00000
147 -5.7609 2.00000
148 -5.7405 2.00000
149 -5.6694 2.00000
150 -5.6177 2.00000
151 -5.6006 2.00000
152 -5.5618 2.00000
153 -5.5484 2.00000
154 -5.5134 2.00000
155 -5.5064 2.00000
156 -5.4978 2.00000
157 -5.4374 2.00000
158 -5.4073 2.00000
159 -5.3733 2.00000
160 -5.3363 2.00000
161 -5.3094 2.00000
162 -5.3075 2.00000
163 -5.2826 2.00000
164 -5.2536 2.00000
165 -5.2341 2.00000
166 -5.2252 2.00000
167 -5.1977 2.00000
168 -5.1691 2.00000
169 -5.1560 2.00000
170 -5.1290 2.00000
171 -5.1111 2.00000
172 -5.0836 2.00000
173 -5.0487 2.00000
174 -5.0103 2.00000
175 -4.9933 2.00000
176 -4.9347 2.00000
177 -4.9186 2.00000
178 -4.9056 2.00000
179 -4.8802 2.00000
180 -4.8565 2.00000
181 -4.8380 2.00000
182 -4.8256 2.00000
183 -4.8125 2.00000
184 -4.8036 2.00000
185 -4.7653 2.00000
186 -4.7567 2.00000
187 -4.7379 2.00000
188 -4.7176 2.00000
189 -4.6793 2.00000
190 -4.6635 2.00000
191 -4.6487 2.00000
192 -4.6220 2.00000
193 -4.5742 2.00000
194 -4.5560 2.00000
195 -4.5311 2.00000
196 -4.4769 2.00000
197 -4.4532 2.00000
198 -4.4390 2.00000
199 -4.4118 2.00000
200 -4.3967 2.00000
201 -4.3676 2.00000
202 -4.3375 2.00000
203 -4.3336 2.00000
204 -4.2943 2.00000
205 -4.2683 2.00000
206 -4.2566 2.00000
207 -4.2272 2.00000
208 -4.2093 2.00000
209 -4.1899 2.00000
210 -4.1847 2.00000
211 -4.1808 2.00000
212 -4.1517 2.00000
213 -4.1459 2.00000
214 -4.1360 2.00000
215 -4.1042 2.00000
216 -4.0528 2.00000
217 -4.0333 2.00000
218 -4.0083 2.00000
219 -3.9740 2.00000
220 -3.9583 2.00000
221 -3.9421 2.00000
222 -3.9271 2.00000
223 -3.8988 2.00000
224 -3.8938 2.00000
225 -3.8709 2.00000
226 -3.8583 2.00000
227 -3.8167 2.00000
228 -3.8114 2.00000
229 -3.7816 2.00000
230 -3.7749 2.00000
231 -3.7272 2.00000
232 -3.7193 2.00000
233 -3.7044 2.00000
234 -3.6788 2.00000
235 -3.6700 2.00000
236 -3.6331 2.00000
237 -3.5973 2.00000
238 -3.5639 2.00000
239 -3.5551 2.00000
240 -3.5255 2.00000
241 -3.5039 2.00000
242 -3.4769 2.00000
243 -3.4136 2.00000
244 -3.3913 2.00000
245 -3.3783 2.00000
246 -3.3356 2.00000
247 -3.3208 2.00000
248 -3.2946 2.00000
249 -3.2716 2.00000
250 -3.2550 2.00000
251 -3.2367 2.00000
252 -3.2207 2.00000
253 -3.2094 2.00000
254 -3.1847 2.00000
255 -3.1802 2.00000
256 -3.1592 2.00000
257 -3.1429 2.00000
258 -3.1227 2.00000
259 -3.1119 2.00000
260 -3.0996 2.00000
261 -3.0673 2.00000
262 -3.0589 2.00000
263 -3.0349 2.00000
264 -2.9918 2.00000
265 -2.9784 2.00000
266 -2.9614 2.00000
267 -2.9357 2.00000
268 -2.9280 2.00000
269 -2.8912 2.00000
270 -2.8796 2.00000
271 -2.8733 2.00000
272 -2.8050 2.00000
273 -2.7263 2.00000
274 -2.7155 2.00000
275 -2.5710 2.00000
276 -2.5533 2.00000
277 -2.5324 2.00000
278 -2.4970 2.00000
279 -2.4833 2.00000
280 -1.3615 1.99996
281 3.2539 -0.00000
282 3.5639 -0.00000
283 4.0095 -0.00000
284 4.0546 -0.00000
285 4.0894 -0.00000
286 4.1117 -0.00000
287 4.1398 0.00000
288 4.2093 0.00000
289 4.4218 0.00000
290 4.4785 0.00000
291 4.6607 0.00000
292 4.6817 0.00000
293 4.8315 0.00000
294 4.9913 0.00000
295 5.1030 0.00000
296 5.2160 0.00000
297 5.3104 0.00000
298 5.3779 0.00000
299 5.4779 0.00000
300 5.6213 0.00000
301 5.6513 0.00000
302 5.6734 0.00000
303 5.7380 0.00000
304 5.8404 0.00000
305 5.9810 0.00000
306 6.0106 0.00000
307 6.1222 0.00000
308 6.1391 0.00000
309 6.2071 0.00000
310 6.2605 0.00000
311 6.2834 0.00000
312 6.3184 0.00000
313 6.3459 0.00000
314 6.3708 0.00000
315 6.3972 0.00000
316 6.4715 0.00000
317 6.4815 0.00000
318 6.5160 0.00000
319 6.5412 0.00000
320 6.5579 0.00000
321 6.5777 0.00000
322 6.6312 0.00000
323 6.6882 0.00000
324 6.7097 0.00000
325 6.7226 0.00000
326 6.7536 0.00000
327 6.7582 0.00000
328 6.7846 0.00000
329 6.8081 0.00000
330 6.8643 0.00000
331 6.8880 0.00000
332 6.8970 0.00000
333 6.9141 0.00000
334 6.9338 0.00000
335 6.9553 0.00000
336 6.9836 0.00000
337 7.0000 0.00000
338 7.0025 0.00000
339 7.0872 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
19.211 26.808 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.808 37.414 -0.003 -0.000 -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 -0.000 -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 14.908 -0.001
-0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.908
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.199 0.018 0.073 -0.082 -0.008 -0.032
-7.077 3.881 -0.117 -0.012 -0.040 0.047 0.005 0.019
0.199 -0.117 5.977 0.057 -0.119 -1.968 -0.014 0.046
0.018 -0.012 0.057 6.440 0.023 -0.014 -2.147 -0.010
0.073 -0.040 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.014 0.046 0.667 0.004 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.004 0.736 0.003
-0.032 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.665
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57700.53759 57620.22572-69301.27325 -100.33992 448.45435 -171.59913
Hartree 67634.49576 67323.02290-57011.56580 -6.57414 471.27445 -114.03535
E(xc) -2611.01388 -2609.51306 -2611.10926 0.54243 -0.15378 -0.33170
Local ************************118411.35973 109.03565 -939.05295 257.11070
n-local -799.87926 -795.19664 -780.65569 -10.95067 -3.96262 -0.34045
augment 335.35099 332.14712 329.55887 1.12311 1.56527 1.84640
Kinetic 10532.04881 10479.41581 10439.26627 14.92157 23.42863 26.25300
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.5699162 -24.7120890 -40.8219393 7.7580350 1.5533440 -1.0965158
in kB -12.6545852 -17.7986754 -29.4016604 5.5876598 1.1187830 -0.7897563
external PRESSURE = -19.9516403 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
-----------------------------------------------------------------------------------------------
0.493E+01 0.112E+02 0.737E+02 -.444E+01 -.104E+02 -.736E+02 -.458E+00 -.764E+00 -.312E-01 -.266E-04 -.119E-03 -.226E-03
0.232E+01 0.785E+01 0.231E+03 -.248E+01 -.764E+01 -.231E+03 0.765E-01 -.258E+00 -.306E+00 -.123E-04 -.553E-04 0.180E-03
0.445E+02 0.565E+02 -.460E+03 -.445E+02 -.576E+02 0.459E+03 0.638E-01 0.105E+01 0.404E+00 0.461E-05 -.297E-03 0.423E-03
0.248E+01 -.905E+01 0.508E+03 -.281E+01 0.117E+02 -.510E+03 0.320E+00 -.270E+01 0.146E+01 0.964E-04 -.445E-04 0.159E-03
0.188E+02 0.425E+00 -.771E+02 -.159E+02 0.104E+01 0.777E+02 -.296E+01 -.921E+00 -.122E+01 -.993E-04 -.814E-04 -.458E-03
0.814E+01 0.290E+00 0.375E+03 -.796E+01 -.104E+00 -.376E+03 -.188E+00 -.171E+00 0.289E+00 -.696E-04 -.389E-04 0.373E-03
-.635E+01 0.524E+01 -.215E+03 -.241E+00 -.231E+01 0.215E+03 0.657E+01 -.292E+01 -.820E+00 0.921E-04 -.160E-03 -.106E-03
-.387E+00 -.192E+00 0.745E+02 0.249E+00 -.146E-01 -.743E+02 0.233E-01 -.162E-01 0.323E-02 0.335E-05 0.664E-04 -.205E-03
-.343E+00 0.556E+01 0.228E+03 0.204E+00 -.521E+01 -.227E+03 0.106E+00 -.346E+00 -.269E+00 0.828E-05 -.413E-05 0.222E-03
0.294E+02 -.644E+02 -.449E+03 -.310E+02 0.636E+02 0.449E+03 0.160E+01 0.808E+00 0.379E+00 0.518E-04 0.373E-03 0.821E-03
0.329E+01 -.146E+02 0.509E+03 -.352E+01 0.172E+02 -.511E+03 0.230E+00 -.262E+01 0.162E+01 0.930E-04 0.207E-03 0.164E-04
0.938E+01 0.117E+01 -.104E+03 -.891E+01 -.185E+01 0.103E+03 -.463E-01 0.396E+00 0.102E+01 -.160E-03 0.698E-04 -.197E-03
0.661E+01 -.219E+01 0.374E+03 -.655E+01 0.217E+01 -.374E+03 -.757E-01 -.177E-01 0.373E+00 -.645E-04 0.130E-03 0.345E-03
0.264E+01 0.223E+02 -.272E+03 -.230E+01 -.209E+02 0.273E+03 -.347E+00 -.140E+01 -.138E+01 -.121E-04 0.811E-04 0.414E-04
-.415E+01 -.156E+01 0.817E+02 0.422E+01 0.111E+01 -.822E+02 -.335E-01 0.411E+00 0.263E+00 0.611E-04 -.100E-03 -.162E-03
-.651E+01 0.635E+01 0.227E+03 0.651E+01 -.608E+01 -.227E+03 0.703E-01 -.315E+00 0.250E+00 -.956E-05 -.344E-04 0.201E-03
-.466E+02 0.865E+02 -.497E+03 0.437E+02 -.826E+02 0.494E+03 0.292E+01 -.384E+01 0.254E+01 -.264E-04 -.221E-03 0.306E-03
-.601E+01 -.429E+01 0.511E+03 0.562E+01 0.709E+01 -.513E+03 0.438E+00 -.281E+01 0.157E+01 0.384E-04 -.114E-03 0.273E-03
0.691E+00 -.170E+02 -.647E+02 -.144E+01 0.182E+02 0.642E+02 0.502E+00 -.382E+00 0.355E+00 0.872E-04 -.140E-03 -.426E-03
-.125E+01 0.720E+00 0.381E+03 0.129E+01 -.685E+00 -.381E+03 -.299E-01 0.346E-01 -.337E+00 -.329E-04 -.387E-04 0.400E-03
-.115E+02 -.257E+02 -.231E+03 0.142E+02 0.250E+02 0.229E+03 -.274E+01 0.646E+00 0.167E+01 -.301E-04 -.874E-04 -.130E-03
-.258E+01 -.862E+01 0.747E+02 0.240E+01 0.762E+01 -.744E+02 0.120E+00 0.922E+00 -.194E+00 0.742E-04 0.134E-03 -.246E-03
0.660E-02 0.450E+01 0.232E+03 0.382E+00 -.427E+01 -.233E+03 -.310E+00 -.206E+00 0.235E+00 -.525E-04 0.340E-04 0.206E-03
-.395E+02 -.701E+02 -.481E+03 0.351E+02 0.718E+02 0.484E+03 0.444E+01 -.168E+01 -.331E+01 0.145E-04 0.203E-03 0.709E-03
-.678E+01 -.683E+01 0.512E+03 0.625E+01 0.962E+01 -.514E+03 0.580E+00 -.280E+01 0.159E+01 0.192E-04 0.153E-03 0.167E-03
-.361E+01 0.473E+01 -.103E+03 0.256E+01 -.623E+01 0.102E+03 0.146E+01 0.851E+00 0.245E+01 0.927E-04 0.543E-04 -.294E-03
-.264E+01 -.644E+01 0.385E+03 0.243E+01 0.607E+01 -.385E+03 0.221E+00 0.367E+00 -.619E-01 -.482E-04 0.131E-03 0.432E-03
-.222E+02 0.117E+02 -.282E+03 0.200E+02 -.130E+02 0.281E+03 0.221E+01 0.125E+01 0.995E+00 0.113E-04 0.848E-04 -.820E-04
-.247E+02 0.227E+02 -.559E+03 0.279E+02 -.219E+02 0.557E+03 -.315E+01 -.775E+00 0.216E+01 -.124E-04 0.122E-03 0.748E-03
-.579E+01 0.641E+02 -.576E+03 0.353E+01 -.632E+02 0.573E+03 0.225E+01 -.901E+00 0.293E+01 0.378E-05 -.199E-03 0.625E-03
0.122E+02 -.958E+01 -.562E+03 -.108E+02 0.120E+02 0.561E+03 -.138E+01 -.242E+01 0.205E+00 -.171E-03 0.305E-03 0.992E-03
0.769E+02 -.486E+02 0.902E+03 -.968E+02 0.417E+02 -.928E+03 0.198E+02 0.691E+01 0.256E+02 0.112E-03 -.299E-03 -.265E-03
0.518E+02 -.241E+02 -.116E+03 -.622E+02 0.363E+02 0.129E+03 0.103E+02 -.122E+02 -.127E+02 -.245E-03 -.211E-03 -.441E-03
0.108E+03 0.538E+01 0.458E+03 -.132E+03 -.709E+01 -.458E+03 0.240E+02 0.172E+01 -.251E+00 0.117E-04 -.994E-04 0.506E-03
0.954E+02 0.978E+02 -.345E+03 -.106E+03 -.107E+03 0.326E+03 0.108E+02 0.971E+01 0.190E+02 -.659E-04 -.549E-03 0.283E-03
-.377E+02 0.793E+02 0.863E+03 0.311E+02 -.108E+03 -.849E+03 0.655E+01 0.291E+02 -.144E+02 0.706E-04 -.140E-03 -.371E-03
-.614E+02 -.287E+02 0.706E+02 0.798E+02 0.384E+02 -.796E+02 -.184E+02 -.983E+01 0.894E+01 -.139E-03 -.228E-03 -.575E-03
-.858E+02 0.648E+01 0.448E+03 0.107E+03 -.905E+01 -.447E+03 -.211E+02 0.250E+01 -.727E-01 -.607E-05 -.120E-03 0.550E-03
0.300E+02 -.264E+02 -.618E+03 -.221E+02 0.137E+02 0.633E+03 -.790E+01 0.127E+02 -.152E+02 -.118E-05 0.306E-03 0.739E-03
0.166E+02 0.975E+02 0.709E+03 -.203E+02 -.120E+03 -.713E+03 0.370E+01 0.230E+02 0.436E+01 -.689E-04 -.283E-05 0.588E-03
0.632E+02 -.117E+02 -.905E+02 -.771E+02 0.911E+01 0.751E+02 0.134E+02 0.192E+01 0.166E+02 0.220E-03 -.958E-04 -.771E-03
0.168E+02 -.936E+02 0.641E+03 -.186E+02 0.115E+03 -.636E+03 0.176E+01 -.212E+02 -.443E+01 -.933E-04 -.101E-03 0.496E-03
0.471E+02 -.949E+02 -.325E+03 -.516E+02 0.113E+03 0.341E+03 0.455E+01 -.182E+02 -.159E+02 -.151E-03 -.132E-03 -.438E-03
-.213E+02 0.979E+02 0.160E+03 0.281E+02 -.120E+03 -.151E+03 -.679E+01 0.217E+02 -.898E+01 0.209E-04 -.868E-04 -.144E-03
0.779E+02 0.871E+02 -.867E+03 -.808E+02 -.713E+02 0.898E+03 0.288E+01 -.158E+02 -.309E+02 0.279E-03 -.605E-03 0.886E-03
-.255E+02 -.453E+02 0.303E+03 0.320E+02 0.585E+02 -.314E+03 -.654E+01 -.131E+02 0.107E+02 -.833E-04 -.219E-03 0.673E-04
-.541E+02 0.108E+03 -.957E+03 0.575E+02 -.115E+03 0.980E+03 -.343E+01 0.712E+01 -.227E+02 0.869E-04 -.730E-06 0.774E-03
0.902E+02 -.464E+02 0.892E+03 -.116E+03 0.420E+02 -.912E+03 0.262E+02 0.444E+01 0.204E+02 0.261E-03 -.328E-03 0.110E-03
0.731E+02 -.459E+02 -.687E+02 -.884E+02 0.551E+02 0.781E+02 0.150E+02 -.897E+01 -.988E+01 -.114E-03 0.224E-03 -.565E-03
0.103E+03 -.270E+00 0.455E+03 -.127E+03 -.119E+01 -.455E+03 0.241E+02 0.152E+01 -.449E+00 0.730E-04 0.134E-03 0.552E-03
-.646E+02 -.161E+02 -.449E+03 0.821E+02 0.488E+01 0.438E+03 -.176E+02 0.112E+02 0.111E+02 -.391E-05 0.575E-03 0.479E-03
-.455E+02 0.853E+02 0.860E+03 0.397E+02 -.114E+03 -.844E+03 0.583E+01 0.288E+02 -.158E+02 0.156E-03 0.373E-03 -.603E-03
-.519E+02 -.411E+02 0.588E+02 0.664E+02 0.516E+02 -.697E+02 -.146E+02 -.104E+02 0.109E+02 -.182E-03 0.207E-03 -.261E-03
-.892E+02 0.392E+01 0.447E+03 0.111E+03 -.565E+01 -.447E+03 -.219E+02 0.171E+01 -.191E+00 -.220E-04 0.518E-04 0.592E-03
-.655E+02 0.776E+02 -.699E+03 0.861E+02 -.849E+02 0.716E+03 -.206E+02 0.735E+01 -.166E+02 -.116E-03 -.171E-03 0.665E-03
0.983E+01 0.949E+02 0.693E+03 -.121E+02 -.118E+03 -.696E+03 0.224E+01 0.232E+02 0.247E+01 -.856E-04 0.303E-03 0.525E-03
0.482E+02 0.324E+02 -.145E+03 -.602E+02 -.362E+02 0.128E+03 0.121E+02 0.378E+01 0.173E+02 0.126E-03 0.135E-03 -.286E-03
0.183E+02 -.986E+02 0.647E+03 -.200E+02 0.120E+03 -.643E+03 0.164E+01 -.211E+02 -.376E+01 -.120E-03 0.157E-03 0.400E-03
0.573E+02 0.174E+02 -.405E+03 -.691E+02 -.168E+02 0.421E+03 0.118E+02 -.497E+00 -.164E+02 -.102E-03 0.157E-03 -.115E-03
-.357E+02 0.762E+02 0.131E+03 0.450E+02 -.954E+02 -.118E+03 -.932E+01 0.192E+02 -.132E+02 0.503E-04 0.112E-03 -.199E-03
-.412E+02 -.395E+02 0.345E+03 0.520E+02 0.500E+02 -.361E+03 -.109E+02 -.104E+02 0.159E+02 -.768E-04 0.455E-04 0.217E-03
-.869E+02 -.528E+02 -.961E+03 0.951E+02 0.597E+02 0.987E+03 -.819E+01 -.691E+01 -.254E+02 0.134E-03 0.406E-03 0.144E-02
0.681E+02 -.483E+02 0.909E+03 -.895E+02 0.416E+02 -.934E+03 0.214E+02 0.666E+01 0.249E+02 0.267E-04 -.265E-03 -.933E-04
0.527E+02 -.162E+02 -.116E+03 -.658E+02 0.299E+02 0.131E+03 0.132E+02 -.138E+02 -.143E+02 0.242E-03 -.246E-03 -.544E-03
0.600E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.108E+02 0.121E+02 0.100E-03 -.810E-04 0.684E-03
-.219E+02 0.108E+03 -.355E+03 0.115E+02 -.122E+03 0.337E+03 0.104E+02 0.139E+02 0.185E+02 0.203E-03 -.440E-03 -.887E-04
-.580E+02 0.821E+02 0.857E+03 0.546E+02 -.111E+03 -.840E+03 0.332E+01 0.289E+02 -.166E+02 0.229E-03 -.237E-03 -.116E-03
-.791E+02 -.457E+02 0.117E+03 0.972E+02 0.572E+02 -.131E+03 -.180E+02 -.115E+02 0.136E+02 0.745E-04 -.186E-03 -.558E-03
-.327E+02 0.437E+02 0.345E+03 0.398E+02 -.561E+02 -.329E+03 -.715E+01 0.123E+02 -.156E+02 -.319E-04 -.104E-03 0.365E-03
-.825E+02 -.103E+03 -.500E+03 0.938E+02 0.127E+03 0.494E+03 -.113E+02 -.233E+02 0.624E+01 -.173E-03 -.828E-04 0.489E-03
0.169E+00 0.701E+02 0.696E+03 0.261E+00 -.869E+02 -.700E+03 -.377E+00 0.168E+02 0.367E+01 0.756E-04 -.644E-04 0.544E-03
0.797E+01 0.636E+02 -.128E+03 -.124E+02 -.800E+02 0.114E+03 0.555E+01 0.161E+02 0.124E+02 -.236E-03 -.283E-03 -.305E-03
0.541E+01 -.822E+02 0.643E+03 -.823E+01 0.102E+03 -.638E+03 0.277E+01 -.197E+02 -.489E+01 0.410E-04 -.152E-03 0.656E-03
-.955E+01 -.144E+03 -.319E+03 0.205E+01 0.165E+03 0.333E+03 0.750E+01 -.210E+02 -.135E+02 0.211E-03 0.214E-04 -.405E-03
-.314E+02 0.592E+02 0.147E+03 0.365E+02 -.743E+02 -.135E+03 -.528E+01 0.152E+02 -.118E+02 -.295E-04 -.530E-04 -.227E-04
0.144E+02 0.208E+03 -.911E+03 -.206E+02 -.232E+03 0.927E+03 0.624E+01 0.244E+02 -.155E+02 -.199E-03 -.572E-03 0.883E-03
-.146E+02 -.615E+02 0.291E+03 0.180E+02 0.778E+02 -.300E+03 -.332E+01 -.163E+02 0.907E+01 0.763E-04 -.182E-03 0.964E-04
0.731E+02 0.107E+03 -.101E+04 -.864E+02 -.108E+03 0.104E+04 0.134E+02 0.881E+00 -.297E+02 0.403E-04 -.620E-03 0.131E-02
0.701E+02 -.465E+02 0.905E+03 -.922E+02 0.406E+02 -.929E+03 0.222E+02 0.588E+01 0.240E+02 -.801E-04 -.352E-03 0.240E-03
0.469E+02 -.597E+02 -.111E+03 -.581E+02 0.719E+02 0.126E+03 0.109E+02 -.121E+02 -.154E+02 0.281E-03 0.228E-03 -.728E-03
0.623E+02 0.448E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.159E+02 0.120E+02 0.140E+02 0.576E-04 0.800E-04 0.757E-03
-.376E+02 0.421E+01 -.497E+03 0.428E+02 -.194E+02 0.487E+03 -.521E+01 0.152E+02 0.106E+02 -.125E-03 0.475E-03 0.624E-03
-.556E+02 0.824E+02 0.856E+03 0.512E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.166E+02 0.118E-03 0.374E-03 -.230E-03
-.599E+02 -.361E+02 0.807E+02 0.750E+02 0.481E+02 -.937E+02 -.151E+02 -.119E+02 0.130E+02 0.108E-04 0.171E-03 -.197E-03
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.118E+02 -.133E+02 -.133E-05 0.136E-03 0.448E-03
-.106E+03 0.579E+02 -.652E+03 0.124E+03 -.658E+02 0.659E+03 -.183E+02 0.793E+01 -.762E+01 0.497E-05 -.299E-03 0.287E-03
0.468E+01 0.491E+02 0.702E+03 -.474E+01 -.641E+02 -.705E+03 0.120E+00 0.150E+02 0.389E+01 0.859E-04 0.377E-03 0.426E-03
0.434E+02 0.621E+02 -.178E+03 -.569E+02 -.766E+02 0.162E+03 0.129E+02 0.150E+02 0.172E+02 -.490E-04 0.281E-03 -.466E-03
0.109E+01 -.922E+02 0.655E+03 -.326E+01 0.113E+03 -.651E+03 0.212E+01 -.205E+02 -.389E+01 0.572E-04 0.170E-03 0.515E-03
0.253E+02 0.181E+02 -.390E+03 -.356E+02 -.120E+02 0.402E+03 0.103E+02 -.617E+01 -.123E+02 0.103E-03 0.224E-04 -.211E-03
-.361E+02 0.226E+02 0.127E+03 0.459E+02 -.301E+02 -.113E+03 -.978E+01 0.743E+01 -.144E+02 -.778E-04 0.132E-03 -.634E-04
0.349E+02 -.884E+02 -.615E+03 -.442E+02 0.867E+02 0.591E+03 0.930E+01 0.171E+01 0.248E+02 0.617E-04 0.633E-03 0.136E-02
-.231E+02 -.529E+02 0.302E+03 0.287E+02 0.659E+02 -.313E+03 -.562E+01 -.131E+02 0.114E+02 0.636E-04 0.997E-04 0.226E-03
0.938E+02 -.135E+03 -.875E+03 -.107E+03 0.148E+03 0.895E+03 0.130E+02 -.134E+02 -.197E+02 -.200E-03 0.589E-03 0.155E-02
-.166E+02 0.907E+02 -.961E+03 0.237E+02 -.957E+02 0.980E+03 -.707E+01 0.502E+01 -.186E+02 -.183E-03 0.906E-04 0.145E-02
0.296E+01 0.181E+02 -.475E+03 -.260E+02 0.437E+00 0.467E+03 0.230E+02 -.185E+02 0.802E+01 0.921E-04 -.376E-03 0.417E-03
-.757E+02 -.158E+03 -.950E+03 0.101E+03 0.149E+03 0.978E+03 -.254E+02 0.809E+01 -.282E+02 -.206E-03 -.125E-03 0.753E-03
-.892E+02 0.969E+01 -.930E+03 0.110E+03 0.217E+02 0.939E+03 -.210E+02 -.314E+02 -.983E+01 -.662E-04 0.850E-04 0.173E-02
0.101E+03 -.156E+03 -.721E+03 -.115E+03 0.180E+03 0.696E+03 0.144E+02 -.249E+02 0.251E+02 0.241E-03 0.492E-03 0.156E-02
-.238E+02 -.394E+02 -.916E+03 -.462E+01 0.536E+02 0.936E+03 0.284E+02 -.142E+02 -.191E+02 -.277E-03 0.365E-03 0.113E-02
0.105E+03 -.996E+02 -.677E+03 -.131E+03 0.117E+03 0.713E+03 0.261E+02 -.174E+02 -.360E+02 -.688E-03 0.434E-03 0.813E-03
-.120E+02 -.497E+02 0.134E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.643E-05 -.322E-04 -.461E-04
-.436E+02 -.177E+02 0.210E+03 0.474E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.659E-05 -.358E-04 -.108E-03
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.531E+02 -.140E+03 -.307E+01 -.656E+01 0.131E+00 0.268E-04 0.168E-05 -.282E-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 0.637E-04 -.214E-03
-.145E+02 -.494E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.184E-04 0.701E-06 -.171E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.486E-06 -.662E-04 -.125E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.142E-04 0.948E-05 0.124E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.507E-05 0.697E-04 -.107E-03
-.358E+02 0.360E+02 -.268E+02 0.418E+02 -.386E+02 0.224E+02 -.593E+01 0.265E+01 0.430E+01 -.220E-04 -.475E-04 0.262E-04
0.453E+02 0.545E+02 -.977E+02 -.512E+02 -.591E+02 0.944E+02 0.582E+01 0.463E+01 0.327E+01 -.145E-04 -.113E-03 0.763E-04
0.459E+02 -.773E+02 -.146E+03 -.507E+02 0.840E+02 0.146E+03 0.485E+01 -.673E+01 0.457E+00 -.891E-04 -.667E-05 0.136E-03
-.257E+02 0.752E+02 -.164E+03 0.282E+02 -.830E+02 0.165E+03 -.255E+01 0.775E+01 -.599E+00 0.470E-04 -.634E-04 0.276E-03
0.310E+02 0.117E-01 -.205E+03 -.347E+02 -.277E+01 0.212E+03 0.369E+01 0.277E+01 -.686E+01 0.274E-05 0.536E-04 0.376E-03
-.865E+02 0.115E+02 -.168E+03 0.943E+02 -.126E+02 0.171E+03 -.781E+01 0.112E+01 -.267E+01 -.483E-04 0.762E-04 0.122E-03
-.562E+02 0.223E+02 -.122E+03 0.633E+02 -.260E+02 0.123E+03 -.723E+01 0.378E+01 -.530E+00 -.172E-03 0.878E-04 0.114E-03
0.343E+02 -.231E+02 -.538E+02 -.361E+02 0.232E+02 0.458E+02 0.171E+01 -.133E+00 0.805E+01 -.667E-04 0.689E-04 0.284E-03
-----------------------------------------------------------------------------------------------
-.140E+03 -.188E+02 0.100E+03 -.384E-12 -.178E-12 0.277E-12 0.140E+03 0.188E+02 -.100E+03 -.586E-03 0.812E-03 0.261E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.022294 0.095691 0.058111
3.65212 1.18156 7.18930 -0.085195 -0.053634 -0.086003
2.93901 0.85614 14.24837 0.013764 -0.019062 0.001942
0.98910 3.84707 3.50002 -0.006446 -0.017445 -0.035580
0.92085 3.69558 10.83033 -0.069106 0.542272 -0.610901
3.43530 3.58730 5.34971 -0.010539 0.014091 -0.086229
3.37167 3.35135 12.55425 -0.022941 0.003874 0.019340
1.26609 6.12413 8.94221 -0.114880 -0.222824 0.244167
3.70954 6.05660 7.17783 -0.034625 0.002352 0.037709
3.23624 5.73545 14.48334 -0.034824 -0.005701 0.004610
1.11662 8.70475 3.42756 0.001345 -0.009622 -0.043574
0.87078 8.50959 10.85368 0.418327 -0.285426 -0.037745
3.51474 8.46827 5.34655 -0.020704 -0.033125 -0.095203
3.38952 8.16199 12.63565 -0.006251 0.015714 -0.006534
6.09869 1.66134 9.05363 0.036525 -0.040502 -0.235128
8.48284 0.93746 7.21389 0.066981 -0.037768 -0.120727
7.94356 1.18311 14.44655 -0.014806 -0.010366 -0.000268
5.82459 3.56938 3.47336 0.044094 -0.007469 -0.015854
5.85726 4.11193 10.79327 -0.244792 0.868615 -0.177160
8.26296 3.36034 5.36980 0.009736 0.069286 -0.090433
8.19020 3.44276 12.55512 -0.004049 0.017553 -0.006732
6.17059 6.58832 9.01652 -0.059729 -0.084291 0.101788
8.54518 5.86533 7.14066 0.077796 0.016214 0.014499
7.97822 6.37327 15.20968 -0.003431 0.015776 0.000827
5.89578 8.44666 3.45139 0.049511 -0.008952 0.000726
5.76001 8.98597 10.84576 0.407958 -0.656572 0.578344
8.36136 8.25931 5.29831 0.011350 0.002147 -0.109884
8.22029 8.33784 12.75240 -0.004490 -0.033596 0.017509
9.41218 3.75828 15.25705 -0.005014 0.024384 0.006194
5.29968 2.09646 15.15537 0.000024 -0.006363 -0.009224
5.52322 5.01218 16.21273 0.022592 0.006026 0.002521
0.70693 0.14143 2.41478 -0.016791 -0.014976 0.022760
0.80354 0.27316 10.26625 -0.095552 -0.028063 0.010052
2.94701 2.33916 6.28181 0.005673 0.006170 0.038089
2.88884 1.80849 12.91724 -0.013537 0.007459 -0.008718
1.51405 2.61122 2.51433 0.000800 0.037628 0.011971
1.53129 2.68814 9.71572 -0.027781 -0.182576 -0.068767
4.08418 4.76374 6.26957 0.021637 -0.069227 -0.006256
3.51522 4.23975 13.92409 0.022097 -0.027533 -0.010357
4.54227 3.00340 4.30632 0.032640 -0.020763 0.012362
4.37915 3.64663 11.25426 -0.457483 -0.662818 1.090526
2.17960 4.23687 4.54798 -0.037295 0.019562 0.021410
1.95116 3.97130 12.01649 0.025067 0.001805 0.010417
2.61443 0.67776 8.34077 0.024720 -0.005713 -0.010155
1.47378 0.66773 14.93375 0.005431 0.004208 0.014161
0.14594 1.40314 7.86828 -0.033760 0.024127 -0.016128
8.73878 2.23747 15.43298 0.017613 -0.005150 0.001486
0.50429 5.06347 2.56386 -0.008620 -0.017716 0.024144
0.70026 5.12930 10.09721 -0.306536 0.184103 -0.510781
3.01379 7.22496 6.27768 -0.011969 0.051459 -0.008116
3.74314 6.71173 13.26990 -0.013871 -0.002670 -0.039589
1.62502 7.42434 2.49227 0.003486 0.007021 0.024790
1.41301 7.57706 9.64875 -0.049574 0.133950 -0.005845
4.11910 9.66193 6.27926 0.021251 -0.022133 0.027618
3.67709 9.21339 13.84155 -0.006694 0.020740 0.007038
4.65353 7.88023 4.34164 0.015695 0.004685 0.032606
4.29534 8.47306 11.32413 0.160539 -0.060209 0.003310
2.28489 9.10392 4.49575 -0.011353 0.026000 0.035698
1.83872 8.36487 12.16464 -0.011555 0.031649 -0.001307
2.70938 5.61923 8.39061 0.073450 0.017997 -0.073950
0.28934 6.25201 7.65414 -0.020601 0.063759 -0.087190
8.94027 5.19897 15.93012 -0.007797 -0.025319 -0.002042
5.44646 9.61874 2.44216 0.012625 -0.010791 0.014747
5.61774 0.77526 10.33697 0.068484 -0.056392 0.260080
7.97477 1.89250 6.00260 -0.025422 0.022749 0.043269
7.66331 1.96490 13.03182 -0.004335 -0.007650 0.003730
6.34807 2.30089 2.53032 -0.009200 0.026358 0.007371
6.42912 3.15709 9.60395 0.086484 -0.052665 0.208381
8.57548 4.32833 6.63677 -0.011481 -0.089003 -0.032541
9.03645 4.16286 13.72002 0.000925 -0.005832 -0.003373
9.51132 3.20221 4.34874 0.052211 -0.032696 0.004765
9.23204 3.17467 11.40587 1.105806 -0.330439 -1.758894
6.98899 3.94268 4.55149 -0.044384 0.012682 0.015271
6.89396 4.24142 12.04774 0.006385 -0.008946 0.001129
7.40348 0.94330 8.42361 -0.098408 0.025859 0.087528
6.50849 0.94932 15.22282 -0.007957 0.019346 -0.004878
4.96210 1.80524 7.91040 0.078866 0.018241 0.097799
3.83150 1.48925 15.48438 -0.002400 0.002715 -0.014014
5.40975 4.75821 2.47045 -0.007675 -0.002463 -0.007730
5.73783 5.63544 10.25661 -0.198327 0.059998 -0.332361
8.05979 6.77225 5.88408 -0.033002 0.041342 0.007715
8.24529 6.99419 13.69692 0.005992 0.014565 -0.004707
6.38818 7.16377 2.51243 0.009300 0.017898 0.014497
6.32809 8.08806 9.62085 -0.014890 0.131389 -0.043224
8.67768 9.19784 6.59030 0.012541 -0.019826 0.023560
8.65722 9.53514 13.90151 -0.001799 0.010201 -0.001412
9.60864 8.12604 4.27782 0.060509 -0.026280 0.024051
9.13650 8.06737 11.37972 -0.623232 0.496313 1.531105
7.09137 8.85605 4.48321 -0.050686 0.037194 0.003525
6.76911 8.82085 12.15926 0.007315 0.003081 0.006001
7.57319 6.05444 8.42243 -0.026349 -0.005057 0.000238
6.52901 5.63497 15.08554 -0.025317 0.000768 -0.000242
5.07830 6.63346 7.82361 0.013506 0.023197 -0.041953
4.08130 5.71484 15.90589 0.001830 0.020409 -0.015770
5.59003 3.37145 16.11223 0.001726 0.032764 -0.006490
5.24336 2.51570 13.55497 -0.010368 -0.014956 0.000260
8.05024 7.54455 16.35095 -0.012978 -0.013369 -0.013842
1.18945 3.57180 15.79084 0.002118 0.004196 0.004791
1.73633 6.27636 14.83420 -0.009345 -0.033525 -0.008112
5.92127 5.42120 17.74926 -0.006899 -0.000623 -0.010762
3.55824 6.75254 18.74348 -0.041064 0.035378 0.081056
1.01464 1.08523 2.51103 0.003151 -0.016215 -0.013555
1.95568 2.89529 1.69761 0.007407 -0.015230 -0.005397
0.94436 5.95778 2.56480 0.010873 0.012320 -0.012018
2.05618 7.67303 1.65822 0.000138 -0.016206 0.000796
5.78160 0.81113 2.52924 0.002306 -0.015340 -0.027676
6.72430 2.56641 1.67514 0.000408 -0.011956 0.004022
5.78424 5.68039 2.53562 0.013039 0.019855 -0.010743
6.77779 7.41649 1.65929 0.004087 -0.018321 0.004876
6.00393 2.17294 13.03292 -0.001003 -0.005582 -0.016242
0.78664 0.11150 14.51636 0.004532 -0.001585 -0.002804
7.47352 8.32154 16.26614 -0.006044 -0.019457 -0.013667
1.47376 2.63727 15.84857 0.011276 -0.008960 0.004374
1.32275 5.93428 15.64733 0.033397 0.013342 0.020879
6.83867 5.27634 18.03342 -0.014471 0.017375 0.029740
4.42235 6.29700 18.78317 -0.041474 0.047156 -0.003998
3.37694 6.75739 17.78596 -0.028530 0.013943 0.040505
-----------------------------------------------------------------------------------
total drift: 0.065613 0.023123 -0.003347
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2338512198 eV
energy without entropy= -847.2454470671 energy(sigma->0) = -847.23771650
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.984 0.501 2.116
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.530 2.153
6 0.619 0.975 0.509 2.103
7 0.604 0.924 0.472 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.972 0.493 2.089
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.514 2.114
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.953 0.478 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.985 0.518 2.125
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.944 0.468 2.031
25 0.629 0.982 0.500 2.112
26 0.616 0.965 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.602 0.902 0.441 1.944
29 0.624 0.960 0.477 2.061
30 0.627 0.973 0.490 2.090
31 0.625 0.971 0.491 2.088
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.237 2.977 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.001 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
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 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.962 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 2.990 0.006 4.229
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 2.989 0.007 4.236
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 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 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 2.993 0.007 4.242
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.219
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 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.961 0.006 4.206
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.240 2.983 0.006 4.230
93 1.231 3.007 0.005 4.242
94 1.239 2.973 0.006 4.218
95 1.233 2.988 0.005 4.225
96 1.243 2.986 0.010 4.240
97 1.243 2.956 0.011 4.209
98 1.245 2.959 0.011 4.215
99 1.244 2.960 0.011 4.214
100 1.240 2.965 0.010 4.215
101 1.250 2.934 0.015 4.199
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 0.146 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 0.152 0.006 0.000 0.158
116 0.154 0.006 0.000 0.161
117 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 108.14 239.33 16.13 363.59
total amount of memory used by VASP MPI-rank0 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. 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): 1059.567
User time (sec): 872.230
System time (sec): 187.337
Elapsed time (sec): 1061.854
Maximum memory used (kb): 941828.
Average memory used (kb): N/A
Minor page faults: 303478
Major page faults: 0
Voluntary context switches: 23177