iterations/neb0_image01_iter17_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 00:59:56
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 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.344 0.536- 43 1.64 39 1.64 35 1.66 41 1.67
8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.330 0.589 0.618- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.838 0.539- 51 1.62 57 1.62 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 47 1.65 76 1.65 86 1.66
18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.840 0.352 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 0.817 0.655 0.650- 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 0.843 0.855 0.544- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.217 0.648- 95 1.62 78 1.62 96 1.66 76 1.67
31 0.565 0.515 0.694- 92 1.64 95 1.65 100 1.65 94 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 0.298 0.186 0.552- 3 1.64 7 1.66
36 0.155 0.268 0.107- 103 0.97 4 1.67
37 0.157 0.276 0.415- 1 1.62 5 1.62
38 0.419 0.489 0.268- 9 1.62 6 1.63
39 0.360 0.436 0.595- 10 1.62 7 1.64
40 0.466 0.308 0.184- 6 1.63 18 1.63
41 0.449 0.374 0.480- 19 1.62 7 1.67
42 0.224 0.435 0.194- 6 1.63 4 1.63
43 0.200 0.407 0.513- 5 1.60 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.152 0.068 0.638- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.898 0.229 0.659- 17 1.65 29 1.67
48 0.052 0.520 0.109- 104 1.00 4 1.61
49 0.072 0.526 0.431- 5 1.63 8 1.63
50 0.309 0.741 0.268- 9 1.63 13 1.63
51 0.380 0.688 0.565- 14 1.62 10 1.64
52 0.167 0.762 0.106- 105 0.97 11 1.67
53 0.145 0.778 0.412- 12 1.62 8 1.62
54 0.423 0.992 0.268- 2 1.63 13 1.63
55 0.378 0.945 0.591- 3 1.62 14 1.63
56 0.478 0.809 0.185- 13 1.63 25 1.63
57 0.441 0.870 0.483- 14 1.62 26 1.62
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.188 0.862 0.519- 14 1.63 12 1.63
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.916 0.534 0.680- 29 1.66 24 1.68
63 0.559 0.987 0.104- 106 1.00 25 1.61
64 0.577 0.080 0.441- 26 1.62 15 1.63
65 0.818 0.194 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 21 1.64 17 1.64
67 0.651 0.236 0.108- 107 0.97 18 1.67
68 0.660 0.324 0.410- 15 1.63 19 1.63
69 0.880 0.444 0.283- 23 1.62 20 1.62
70 0.926 0.426 0.586- 21 1.61 29 1.63
71 0.976 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.717 0.405 0.194- 20 1.62 18 1.63
74 0.707 0.435 0.514- 21 1.60 19 1.63
75 0.760 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.099 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.393 0.153 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 0.842 0.717 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.887 0.978 0.594- 17 1.66 28 1.72
87 0.986 0.834 0.183- 27 1.62 11 1.62
88 0.938 0.828 0.486- 12 1.63 28 1.68
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.667 0.582 0.646- 24 1.63 31 1.64
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.417 0.588 0.679- 31 1.65 10 1.66
95 0.570 0.347 0.689- 30 1.62 31 1.65
96 0.539 0.262 0.580- 110 0.98 30 1.66
97 0.827 0.776 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.174 0.641 0.631- 114 0.97 10 1.63
100 0.612 0.548 0.761- 115 0.98 31 1.65
101 0.357 0.698 0.799- 117 0.95 116 1.03
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 0.615 0.223 0.557- 96 0.98
111 0.082 0.011 0.620- 45 0.98
112 0.766 0.855 0.694- 97 0.97
113 0.151 0.271 0.677- 98 0.98
114 0.130 0.609 0.666- 99 0.97
115 0.709 0.539 0.771- 100 0.98
116 0.449 0.646 0.801- 101 1.03
117 0.341 0.697 0.759- 101 0.95
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
0.302502790 0.087686070 0.608605800
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.345970560 0.344350540 0.536040620
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.330102720 0.588988830 0.618012900
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347035120 0.838455310 0.539179040
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814715110 0.120994910 0.616755820
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.839954610 0.352338140 0.535828250
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817150090 0.654831380 0.649950640
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.842794500 0.854885190 0.544416340
0.964942440 0.385548190 0.651287540
0.543430640 0.216566120 0.647829590
0.565093350 0.515296600 0.694440230
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297622980 0.185716960 0.551848900
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360065530 0.435527850 0.594608450
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200084190 0.407294440 0.513009510
0.268303470 0.069554680 0.356021960
0.152271890 0.067739530 0.637934760
0.014977020 0.143995640 0.335854020
0.897632420 0.228707610 0.658635900
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.379874890 0.687788450 0.565274350
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.378020570 0.945189170 0.591031510
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188056280 0.861960940 0.519421170
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.916408640 0.533544340 0.679905620
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.785918250 0.200543860 0.556188850
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.925964110 0.426491680 0.585709210
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707203990 0.434797740 0.514295060
0.759774050 0.096805540 0.359557990
0.667787050 0.099073120 0.650439730
0.509230030 0.185260820 0.337651730
0.393204560 0.152509440 0.661481080
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.842474250 0.717079340 0.584796260
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887137230 0.977580750 0.593696360
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694286050 0.905199190 0.518993980
0.777189760 0.621330640 0.359507640
0.666970490 0.581555340 0.646233150
0.521155360 0.680751250 0.333947090
0.416977910 0.588430000 0.679148440
0.570168910 0.347019340 0.689152400
0.538845050 0.261556770 0.579679820
0.827144060 0.776368410 0.698080080
0.121003430 0.367282330 0.674460930
0.173748380 0.641236760 0.630613550
0.612315690 0.547681570 0.760530700
0.357113840 0.697929050 0.798943710
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
0.615271610 0.223298090 0.557299020
0.082085480 0.011077020 0.619758990
0.766108860 0.854655480 0.694145370
0.150691550 0.271444880 0.676713930
0.130221290 0.609392030 0.665530160
0.709078080 0.538966770 0.771415660
0.448673760 0.645719790 0.800688440
0.340636590 0.697006390 0.759043930
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
0.30250279 0.08768607 0.60860580
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34597056 0.34435054 0.53604062
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33010272 0.58898883 0.61801290
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34703512 0.83845531 0.53917904
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81471511 0.12099491 0.61675582
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.83995461 0.35233814 0.53582825
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81715009 0.65483138 0.64995064
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84279450 0.85488519 0.54441634
0.96494244 0.38554819 0.65128754
0.54343064 0.21656612 0.64782959
0.56509335 0.51529660 0.69444023
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29762298 0.18571696 0.55184890
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36006553 0.43552785 0.59460845
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20008419 0.40729444 0.51300951
0.26830347 0.06955468 0.35602196
0.15227189 0.06773953 0.63793476
0.01497702 0.14399564 0.33585402
0.89763242 0.22870761 0.65863590
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.37987489 0.68778845 0.56527435
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37802057 0.94518917 0.59103151
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18805628 0.86196094 0.51942117
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91640864 0.53354434 0.67990562
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78591825 0.20054386 0.55618885
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92596411 0.42649168 0.58570921
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70720399 0.43479774 0.51429506
0.75977405 0.09680554 0.35955799
0.66778705 0.09907312 0.65043973
0.50923003 0.18526082 0.33765173
0.39320456 0.15250944 0.66148108
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84247425 0.71707934 0.58479626
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88713723 0.97758075 0.59369636
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69428605 0.90519919 0.51899398
0.77718976 0.62133064 0.35950764
0.66697049 0.58155534 0.64623315
0.52115536 0.68075125 0.33394709
0.41697791 0.58843000 0.67914844
0.57016891 0.34701934 0.68915240
0.53884505 0.26155677 0.57967982
0.82714406 0.77636841 0.69808008
0.12100343 0.36728233 0.67446093
0.17374838 0.64123676 0.63061355
0.61231569 0.54768157 0.76053070
0.35711384 0.69792905 0.79894371
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
0.61527161 0.22329809 0.55729902
0.08208548 0.01107702 0.61975899
0.76610886 0.85465548 0.69414537
0.15069155 0.27144488 0.67671393
0.13022129 0.60939203 0.66553016
0.70907808 0.53896677 0.77141566
0.44867376 0.64571979 0.80068844
0.34063659 0.69700639 0.75904393
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94768399 0.85444113 14.25822193
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37124785 3.35546185 12.55818811
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.21662654 5.73929564 14.47860846
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38162126 8.17017685 12.63171401
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93884474 1.17901312 14.44915799
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18478651 3.43329558 12.55321278
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.96257196 6.38088651 15.22683561
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21245930 8.33027485 12.75441180
9.40270792 3.75690494 15.25815608
5.29536205 2.11028957 15.17714433
5.50645043 5.02121497 16.26912349
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.90013356 1.80968549 12.92853944
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.50859375 4.24392274 13.93029649
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.94968437 3.96880736 12.01862264
2.61443487 0.67776306 8.34076855
1.48378602 0.66007566 14.94533142
0.14594088 1.40313959 7.86828051
8.74681754 2.22860014 15.43031110
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.70162249 6.70203075 13.24306658
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68355340 9.21022573 13.84649709
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83248057 8.39922323 12.16883296
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.92977904 5.19902678 15.92861130
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.65823892 1.95416355 13.03021440
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02289060 4.15587141 13.72180794
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89122198 4.23680831 12.04874009
7.40348147 0.94330416 8.42360953
6.50713071 0.96540018 15.23829385
4.96210037 1.80524071 7.91039668
3.83151106 1.48610079 15.49696707
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.20933868 6.98745055 13.70041964
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64454905 9.52585965 13.90892834
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76534544 8.82055057 12.15882489
7.57318572 6.05444458 8.42242995
6.49917389 5.66686133 15.13974344
5.07830460 6.63345802 7.82360556
4.06316619 5.73385022 15.91087232
5.55590831 3.38146750 16.14524190
5.25067860 2.54869287 13.58055333
8.05995641 7.56518222 16.35439673
1.17909614 3.57891655 15.80105484
1.69305981 6.24841619 14.77381245
5.96660002 5.33678448 17.81746987
3.47983153 6.80084400 18.71739758
1.01463687 1.08523349 2.51103380
1.95567547 2.89529433 1.69761093
0.94436278 5.95777508 2.56479939
2.05617790 7.67303333 1.65822080
5.78160430 0.81113337 2.52924437
6.72430354 2.56640706 1.67514073
5.78423829 5.68039249 2.53561693
6.77778728 7.41648702 1.65928746
5.99540345 2.17588804 13.05622310
0.79986718 0.10793803 14.51951529
7.46520989 8.32803649 16.26221560
1.46838668 2.64504577 15.85383740
1.26891792 5.93811095 15.59182762
6.90948372 5.25186468 18.07247923
4.37202069 6.29210026 18.75827255
3.31927194 6.79185331 17.78263830
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1351 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4229249E+04 (-0.2386137E+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 = 45812.10391326
-Hartree energ DENC = -75920.43981594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.63213225
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01541478
eigenvalues EBANDS = -1935.09125594
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.24947526 eV
energy without entropy = 4229.26489003 energy(sigma->0) = 4229.25461351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4660148E+04 (-0.4556818E+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 = 45812.10391326
-Hartree energ DENC = -75920.43981594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.63213225
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01231789
eigenvalues EBANDS = -6595.26650569
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.89804182 eV
energy without entropy = -430.91035971 energy(sigma->0) = -430.90214778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5124400E+03 (-0.5102402E+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 = 45812.10391326
-Hartree energ DENC = -75920.43981594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.63213225
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01169562
eigenvalues EBANDS = -7107.70587163
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.33803004 eV
energy without entropy = -943.34972565 energy(sigma->0) = -943.34192858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1220882E+02 (-0.1216335E+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 = 45812.10391326
-Hartree energ DENC = -75920.43981594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.63213225
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01167523
eigenvalues EBANDS = -7119.91467237
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.54685116 eV
energy without entropy = -955.55852639 energy(sigma->0) = -955.55074290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4019775E+00 (-0.4014386E+00)
number of electron 559.9999775 magnetization
augmentation part 51.8788926 magnetization
Broyden mixing:
rms(total) = 0.81207E+01 rms(broyden)= 0.81151E+01
rms(prec ) = 0.84325E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45812.10391326
-Hartree energ DENC = -75920.43981594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.63213225
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01167181
eigenvalues EBANDS = -7120.31664644
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.94882865 eV
energy without entropy = -955.96050046 energy(sigma->0) = -955.95271925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080316E+03 (-0.4712727E+02)
number of electron 559.9999818 magnetization
augmentation part 42.2309180 magnetization
Broyden mixing:
rms(total) = 0.37605E+01 rms(broyden)= 0.37582E+01
rms(prec ) = 0.37932E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
1.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45812.10391326
-Hartree energ DENC = -77226.17280110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.59560452
PAW double counting = 45892.44506721 -45495.79430663
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5766.82343847
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.91719440 eV
energy without entropy = -847.92879021 energy(sigma->0) = -847.92105967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.4596601E+00 (-0.1436260E+01)
number of electron 559.9999820 magnetization
augmentation part 41.5532889 magnetization
Broyden mixing:
rms(total) = 0.14624E+01 rms(broyden)= 0.14621E+01
rms(prec ) = 0.14904E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
1.2790 1.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45812.10391326
-Hartree energ DENC = -77434.09110855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.70078662
PAW double counting = 65503.57114027 -65106.57452015
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5569.89651254
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.45753427 eV
energy without entropy = -847.46913010 energy(sigma->0) = -847.46139955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3357252E+00 (-0.9662724E-01)
number of electron 559.9999819 magnetization
augmentation part 41.7689054 magnetization
Broyden mixing:
rms(total) = 0.59217E+00 rms(broyden)= 0.59216E+00
rms(prec ) = 0.60946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
1.0863 1.0863 2.4998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45812.10391326
-Hartree energ DENC = -77531.55493083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.67580027
PAW double counting = 75551.76965460 -75154.81585394
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5476.02915922
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12180902 eV
energy without entropy = -847.13340486 energy(sigma->0) = -847.12567430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4493176E-01 (-0.4124306E-01)
number of electron 559.9999819 magnetization
augmentation part 41.6926444 magnetization
Broyden mixing:
rms(total) = 0.85691E-01 rms(broyden)= 0.85647E-01
rms(prec ) = 0.96209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4993
2.5223 1.0363 1.0363 1.4022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45812.10391326
-Hartree energ DENC = -77656.14895052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.59036327
PAW double counting = 83370.41388630 -82974.03654370
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5356.72831270
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07687726 eV
energy without entropy = -847.08847310 energy(sigma->0) = -847.08074254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.6631532E-02 (-0.6976361E-02)
number of electron 559.9999819 magnetization
augmentation part 41.6507235 magnetization
Broyden mixing:
rms(total) = 0.59055E-01 rms(broyden)= 0.59027E-01
rms(prec ) = 0.67267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3877
2.5560 1.6699 1.0264 1.0264 0.6597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45812.10391326
-Hartree energ DENC = -77679.34380139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13862858
PAW double counting = 82941.87455340 -82545.46112106
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5334.12444842
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08350879 eV
energy without entropy = -847.09510463 energy(sigma->0) = -847.08737407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1308873E-03 (-0.6454977E-03)
number of electron 559.9999819 magnetization
augmentation part 41.6638525 magnetization
Broyden mixing:
rms(total) = 0.32947E-01 rms(broyden)= 0.32944E-01
rms(prec ) = 0.41824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4773
2.5056 2.2646 1.0293 1.0293 1.0176 1.0176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45812.10391326
-Hartree energ DENC = -77690.37162580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.24616070
PAW double counting = 82723.81014875 -82327.31536953
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5323.28537212
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08337791 eV
energy without entropy = -847.09497374 energy(sigma->0) = -847.08724319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1347387E-02 (-0.6849720E-03)
number of electron 559.9999819 magnetization
augmentation part 41.6645502 magnetization
Broyden mixing:
rms(total) = 0.11544E-01 rms(broyden)= 0.11532E-01
rms(prec ) = 0.20646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5076
2.9667 2.5190 1.1496 1.1496 0.9052 0.9315 0.9315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45812.10391326
-Hartree energ DENC = -77707.45457972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38545116
PAW double counting = 82405.06678603 -82008.50588411
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5306.40917875
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08472529 eV
energy without entropy = -847.09632113 energy(sigma->0) = -847.08859057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3286526E-02 (-0.4347083E-03)
number of electron 559.9999819 magnetization
augmentation part 41.6695848 magnetization
Broyden mixing:
rms(total) = 0.13342E-01 rms(broyden)= 0.13336E-01
rms(prec ) = 0.17446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5050
3.1254 2.5401 1.1540 1.1540 1.1477 1.1477 0.8857 0.8857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45812.10391326
-Hartree energ DENC = -77720.20799846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45716580
PAW double counting = 82310.11605513 -81913.50812244
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5293.77779194
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08801182 eV
energy without entropy = -847.09960766 energy(sigma->0) = -847.09187710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3881667E-02 (-0.2764477E-03)
number of electron 559.9999819 magnetization
augmentation part 41.6687179 magnetization
Broyden mixing:
rms(total) = 0.92443E-02 rms(broyden)= 0.92360E-02
rms(prec ) = 0.12130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6119
3.5265 2.4315 2.2687 1.1525 1.1525 0.8905 1.0357 1.0245 1.0245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45812.10391326
-Hartree energ DENC = -77727.45197448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48302620
PAW double counting = 82360.67037912 -81964.06326847
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5286.56273596
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09189349 eV
energy without entropy = -847.10348932 energy(sigma->0) = -847.09575877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4928771E-02 (-0.1303855E-03)
number of electron 559.9999819 magnetization
augmentation part 41.6666290 magnetization
Broyden mixing:
rms(total) = 0.38628E-02 rms(broyden)= 0.38566E-02
rms(prec ) = 0.54843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7188
4.8518 2.7786 2.4838 1.0803 1.0803 1.0879 1.0879 0.9306 0.9306 0.8759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45812.10391326
-Hartree energ DENC = -77736.40787711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51906716
PAW double counting = 82459.94384251 -82063.34415426
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.64038065
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09682226 eV
energy without entropy = -847.10841810 energy(sigma->0) = -847.10068754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2050075E-02 (-0.3863508E-04)
number of electron 559.9999819 magnetization
augmentation part 41.6655043 magnetization
Broyden mixing:
rms(total) = 0.36940E-02 rms(broyden)= 0.36928E-02
rms(prec ) = 0.43472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7098
5.3242 2.8295 2.4683 1.0192 1.0192 1.0214 1.0214 1.1547 1.1547 0.9520
0.8432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45812.10391326
-Hartree energ DENC = -77740.22421584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52213326
PAW double counting = 82472.19415728 -82075.59806217
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.82556497
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09887233 eV
energy without entropy = -847.11046817 energy(sigma->0) = -847.10273761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.9939246E-03 (-0.2008896E-04)
number of electron 559.9999819 magnetization
augmentation part 41.6657771 magnetization
Broyden mixing:
rms(total) = 0.25513E-02 rms(broyden)= 0.25497E-02
rms(prec ) = 0.30209E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7282
5.6536 2.8337 2.4583 1.3443 1.3443 1.2693 1.0546 1.0546 0.8788 0.8788
0.9842 0.9842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45812.10391326
-Hartree energ DENC = -77741.24174594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51691380
PAW double counting = 82457.36070461 -82060.76520193
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5272.80321689
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09986626 eV
energy without entropy = -847.11146210 energy(sigma->0) = -847.10373154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2310
total energy-change (2. order) :-0.7287451E-03 (-0.2663531E-05)
number of electron 559.9999819 magnetization
augmentation part 41.6659706 magnetization
Broyden mixing:
rms(total) = 0.13594E-02 rms(broyden)= 0.13592E-02
rms(prec ) = 0.17281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8745
6.9284 3.2560 2.5385 2.4755 0.9611 0.9611 1.1755 1.1755 1.0488 1.0488
0.8616 0.9690 0.9690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45812.10391326
-Hartree energ DENC = -77741.94244512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51433469
PAW double counting = 82447.07122758 -82050.47679176
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5272.09960050
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10059500 eV
energy without entropy = -847.11219084 energy(sigma->0) = -847.10446028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.5549354E-03 (-0.4229919E-05)
number of electron 559.9999819 magnetization
augmentation part 41.6663145 magnetization
Broyden mixing:
rms(total) = 0.72976E-03 rms(broyden)= 0.72900E-03
rms(prec ) = 0.87073E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8610
7.1196 3.4027 2.6118 2.4781 1.2584 1.2584 0.9815 0.9815 1.0293 1.0293
0.8685 0.8685 1.0830 1.0830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45812.10391326
-Hartree energ DENC = -77742.65846022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51157717
PAW double counting = 82439.63992468 -82043.04628151
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5271.38059014
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10114994 eV
energy without entropy = -847.11274578 energy(sigma->0) = -847.10501522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.9286532E-04 (-0.3349528E-05)
number of electron 559.9999819 magnetization
augmentation part 41.6660434 magnetization
Broyden mixing:
rms(total) = 0.70791E-03 rms(broyden)= 0.70672E-03
rms(prec ) = 0.78184E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8165
7.3611 3.5137 2.7990 2.4765 1.2530 1.2530 0.9776 0.9776 1.1203 1.1203
0.9051 0.9051 0.9498 0.8173 0.8173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45812.10391326
-Hartree energ DENC = -77742.78141593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51441665
PAW double counting = 82441.37925858 -82044.78525173
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5271.26093047
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10124280 eV
energy without entropy = -847.11283864 energy(sigma->0) = -847.10510808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3098763E-04 (-0.3419315E-06)
number of electron 559.9999819 magnetization
augmentation part 41.6661974 magnetization
Broyden mixing:
rms(total) = 0.60705E-03 rms(broyden)= 0.60701E-03
rms(prec ) = 0.65584E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8126
7.3953 3.6868 2.8105 2.4464 1.4788 1.3014 1.3014 1.0510 1.0510 0.8580
0.9054 0.9054 0.9831 0.9831 0.9216 0.9216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45812.10391326
-Hartree energ DENC = -77742.82137167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51398633
PAW double counting = 82440.60252047 -82044.00751281
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5271.22157620
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10127379 eV
energy without entropy = -847.11286963 energy(sigma->0) = -847.10513907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1981535E-04 (-0.2020823E-06)
number of electron 559.9999819 magnetization
augmentation part 41.6662271 magnetization
Broyden mixing:
rms(total) = 0.28843E-03 rms(broyden)= 0.28831E-03
rms(prec ) = 0.32487E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9002
7.8272 4.6557 2.9268 2.4972 2.1931 1.2604 1.2604 1.0102 1.0102 1.0191
1.0191 0.8632 0.8632 0.9825 0.9825 0.9663 0.9663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45812.10391326
-Hartree energ DENC = -77742.85505452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51456855
PAW double counting = 82442.66060932 -82046.06509918
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5271.18899787
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10129361 eV
energy without entropy = -847.11288945 energy(sigma->0) = -847.10515889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1027808E-04 (-0.1669536E-06)
number of electron 559.9999819 magnetization
augmentation part 41.6662064 magnetization
Broyden mixing:
rms(total) = 0.11814E-03 rms(broyden)= 0.11794E-03
rms(prec ) = 0.14027E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9070
7.9140 4.8660 2.8586 2.4675 2.4675 0.9784 0.9784 1.0328 1.0328 1.3552
1.3552 1.2043 1.0540 1.0540 1.0349 0.8668 0.9027 0.9027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45812.10391326
-Hartree energ DENC = -77742.91981605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51523945
PAW double counting = 82443.20542886 -82046.60959993
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5271.12523631
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10130388 eV
energy without entropy = -847.11289972 energy(sigma->0) = -847.10516916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3034242E-05 (-0.6578932E-07)
number of electron 559.9999819 magnetization
augmentation part 41.6662064 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45812.10391326
-Hartree energ DENC = -77742.95075094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51552426
PAW double counting = 82443.69687028 -82047.10120663
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5271.09442399
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10130692 eV
energy without entropy = -847.11290276 energy(sigma->0) = -847.10517220
--------------------------------------------------------------------------------------------------------
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 -90.2937 2 -90.2907 3 -90.2325 4 -89.9461 5 -90.0441
6 -90.2125 7 -90.4065 8 -90.1674 9 -90.2312 10 -90.2137
11 -89.9170 12 -90.4208 13 -90.1994 14 -90.3544 15 -90.4483
16 -90.2713 17 -91.1800 18 -89.9628 19 -90.3866 20 -90.1839
21 -90.4618 22 -90.2324 23 -90.1620 24 -90.6596 25 -89.9402
26 -90.5737 27 -90.1773 28 -91.1877 29 -90.7751 30 -90.6982
31 -90.5966 32 -75.4324 33 -76.2953 34 -76.1425 35 -75.9900
36 -76.4481 37 -76.1083 38 -76.1342 39 -75.9017 40 -76.0540
41 -76.2232 42 -76.0615 43 -75.6895 44 -76.1853 45 -76.2969
46 -76.1846 47 -76.7461 48 -75.4622 49 -75.9516 50 -76.0933
51 -76.1803 52 -76.4124 53 -76.2011 54 -76.1506 55 -76.2142
56 -76.0408 57 -76.3437 58 -76.0405 59 -76.3591 60 -76.1073
61 -76.0603 62 -76.5177 63 -75.4649 64 -76.5069 65 -76.1246
66 -76.9295 67 -76.5039 68 -76.4213 69 -76.1074 70 -76.5840
71 -76.0637 72 -76.3579 73 -76.0491 74 -76.5388 75 -76.2639
76 -76.7857 77 -76.2815 78 -76.3889 79 -75.4923 80 -76.1010
81 -76.0791 82 -76.4986 83 -76.4851 84 -76.2352 85 -76.1505
86 -76.9322 87 -76.0387 88 -76.5184 89 -76.0308 90 -76.4823
91 -76.1685 92 -76.2798 93 -76.1792 94 -76.3074 95 -76.5942
96 -76.5879 97 -76.3016 98 -76.3778 99 -76.0669 100 -76.4966
101 -74.7878 102 -38.9202 103 -40.6580 104 -38.9559 105 -40.6061
106 -38.9383 107 -40.7105 108 -38.9677 109 -40.6884 110 -40.4841
111 -40.3161 112 -40.5662 113 -40.2682 114 -40.1993 115 -40.6543
116 -38.1862 117 -39.1498
E-fermi : -1.2665 XC(G=0): -6.1530 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4348 2.00000
2 -21.8644 2.00000
3 -21.8556 2.00000
4 -21.7142 2.00000
5 -21.6269 2.00000
6 -21.6006 2.00000
7 -21.5513 2.00000
8 -21.4693 2.00000
9 -21.4381 2.00000
10 -21.4026 2.00000
11 -21.3821 2.00000
12 -21.3524 2.00000
13 -21.2997 2.00000
14 -21.2159 2.00000
15 -21.1184 2.00000
16 -21.0998 2.00000
17 -21.0917 2.00000
18 -21.0706 2.00000
19 -21.0285 2.00000
20 -21.0070 2.00000
21 -20.9482 2.00000
22 -20.8713 2.00000
23 -20.8700 2.00000
24 -20.7777 2.00000
25 -20.7636 2.00000
26 -20.7214 2.00000
27 -20.6278 2.00000
28 -20.5632 2.00000
29 -20.5331 2.00000
30 -20.4984 2.00000
31 -20.4453 2.00000
32 -20.4102 2.00000
33 -20.3855 2.00000
34 -20.3503 2.00000
35 -20.3264 2.00000
36 -20.3187 2.00000
37 -20.2954 2.00000
38 -20.2455 2.00000
39 -20.1783 2.00000
40 -20.1459 2.00000
41 -20.1449 2.00000
42 -20.1283 2.00000
43 -20.1165 2.00000
44 -20.0651 2.00000
45 -20.0550 2.00000
46 -20.0218 2.00000
47 -19.9908 2.00000
48 -19.9624 2.00000
49 -19.9506 2.00000
50 -19.9365 2.00000
51 -19.9007 2.00000
52 -19.8960 2.00000
53 -19.8766 2.00000
54 -19.8470 2.00000
55 -19.8386 2.00000
56 -19.8056 2.00000
57 -19.7987 2.00000
58 -19.7729 2.00000
59 -19.7549 2.00000
60 -19.7278 2.00000
61 -19.7169 2.00000
62 -19.6895 2.00000
63 -19.6750 2.00000
64 -19.6631 2.00000
65 -19.6521 2.00000
66 -19.6474 2.00000
67 -19.5724 2.00000
68 -19.5405 2.00000
69 -19.4833 2.00000
70 -19.3855 2.00000
71 -11.7085 2.00000
72 -11.2798 2.00000
73 -11.1589 2.00000
74 -10.9749 2.00000
75 -10.9298 2.00000
76 -10.9002 2.00000
77 -10.8715 2.00000
78 -10.7701 2.00000
79 -10.7642 2.00000
80 -10.7247 2.00000
81 -10.4902 2.00000
82 -10.0908 2.00000
83 -10.0015 2.00000
84 -9.9696 2.00000
85 -9.9667 2.00000
86 -9.9407 2.00000
87 -9.9263 2.00000
88 -9.8575 2.00000
89 -9.8506 2.00000
90 -9.7086 2.00000
91 -9.6482 2.00000
92 -9.5388 2.00000
93 -9.1382 2.00000
94 -9.0571 2.00000
95 -8.9589 2.00000
96 -8.9302 2.00000
97 -8.8554 2.00000
98 -8.8159 2.00000
99 -8.7990 2.00000
100 -8.7429 2.00000
101 -8.7233 2.00000
102 -8.6413 2.00000
103 -8.5899 2.00000
104 -8.5017 2.00000
105 -8.4577 2.00000
106 -8.3761 2.00000
107 -8.2913 2.00000
108 -8.2218 2.00000
109 -8.1574 2.00000
110 -8.1145 2.00000
111 -8.1117 2.00000
112 -8.0350 2.00000
113 -8.0161 2.00000
114 -7.9898 2.00000
115 -7.9719 2.00000
116 -7.9564 2.00000
117 -7.9382 2.00000
118 -7.9083 2.00000
119 -7.8863 2.00000
120 -7.8799 2.00000
121 -7.8606 2.00000
122 -7.8268 2.00000
123 -7.8018 2.00000
124 -7.7732 2.00000
125 -7.7218 2.00000
126 -7.6852 2.00000
127 -7.6710 2.00000
128 -7.6234 2.00000
129 -7.5917 2.00000
130 -7.5399 2.00000
131 -7.5183 2.00000
132 -7.4733 2.00000
133 -7.4657 2.00000
134 -7.4248 2.00000
135 -7.4137 2.00000
136 -7.3520 2.00000
137 -7.2711 2.00000
138 -7.2327 2.00000
139 -7.1508 2.00000
140 -7.0287 2.00000
141 -6.9364 2.00000
142 -6.6569 2.00000
143 -6.2260 2.00000
144 -6.0038 2.00000
145 -5.9398 2.00000
146 -5.7998 2.00000
147 -5.7469 2.00000
148 -5.7252 2.00000
149 -5.6745 2.00000
150 -5.6627 2.00000
151 -5.6086 2.00000
152 -5.6049 2.00000
153 -5.5501 2.00000
154 -5.5070 2.00000
155 -5.4953 2.00000
156 -5.4598 2.00000
157 -5.4394 2.00000
158 -5.4316 2.00000
159 -5.3847 2.00000
160 -5.3803 2.00000
161 -5.3607 2.00000
162 -5.3513 2.00000
163 -5.3417 2.00000
164 -5.2994 2.00000
165 -5.2328 2.00000
166 -5.2262 2.00000
167 -5.1981 2.00000
168 -5.1631 2.00000
169 -5.0881 2.00000
170 -5.0572 2.00000
171 -5.0376 2.00000
172 -5.0242 2.00000
173 -5.0073 2.00000
174 -4.9851 2.00000
175 -4.9694 2.00000
176 -4.9315 2.00000
177 -4.9061 2.00000
178 -4.8929 2.00000
179 -4.8544 2.00000
180 -4.8434 2.00000
181 -4.8236 2.00000
182 -4.8140 2.00000
183 -4.7936 2.00000
184 -4.7874 2.00000
185 -4.7281 2.00000
186 -4.7116 2.00000
187 -4.6945 2.00000
188 -4.6866 2.00000
189 -4.6737 2.00000
190 -4.6591 2.00000
191 -4.6222 2.00000
192 -4.6002 2.00000
193 -4.5743 2.00000
194 -4.5662 2.00000
195 -4.5245 2.00000
196 -4.5036 2.00000
197 -4.4885 2.00000
198 -4.4530 2.00000
199 -4.4338 2.00000
200 -4.4213 2.00000
201 -4.3860 2.00000
202 -4.3732 2.00000
203 -4.3507 2.00000
204 -4.3212 2.00000
205 -4.3099 2.00000
206 -4.2820 2.00000
207 -4.2687 2.00000
208 -4.2382 2.00000
209 -4.2348 2.00000
210 -4.2042 2.00000
211 -4.1724 2.00000
212 -4.1506 2.00000
213 -4.1310 2.00000
214 -4.1029 2.00000
215 -4.0755 2.00000
216 -4.0348 2.00000
217 -4.0124 2.00000
218 -3.9662 2.00000
219 -3.9528 2.00000
220 -3.9277 2.00000
221 -3.9063 2.00000
222 -3.8966 2.00000
223 -3.8554 2.00000
224 -3.8452 2.00000
225 -3.8366 2.00000
226 -3.8093 2.00000
227 -3.7930 2.00000
228 -3.7672 2.00000
229 -3.7342 2.00000
230 -3.7219 2.00000
231 -3.7039 2.00000
232 -3.6888 2.00000
233 -3.6563 2.00000
234 -3.6414 2.00000
235 -3.6036 2.00000
236 -3.5918 2.00000
237 -3.5622 2.00000
238 -3.5511 2.00000
239 -3.5281 2.00000
240 -3.4905 2.00000
241 -3.4684 2.00000
242 -3.4506 2.00000
243 -3.4244 2.00000
244 -3.4101 2.00000
245 -3.4000 2.00000
246 -3.3723 2.00000
247 -3.3632 2.00000
248 -3.3344 2.00000
249 -3.3096 2.00000
250 -3.2988 2.00000
251 -3.2743 2.00000
252 -3.2473 2.00000
253 -3.2345 2.00000
254 -3.2066 2.00000
255 -3.1942 2.00000
256 -3.1599 2.00000
257 -3.1371 2.00000
258 -3.1275 2.00000
259 -3.0928 2.00000
260 -3.0701 2.00000
261 -3.0653 2.00000
262 -3.0463 2.00000
263 -3.0217 2.00000
264 -3.0004 2.00000
265 -2.9841 2.00000
266 -2.9739 2.00000
267 -2.9596 2.00000
268 -2.9391 2.00000
269 -2.8594 2.00000
270 -2.8333 2.00000
271 -2.7977 2.00000
272 -2.7358 2.00000
273 -2.7037 2.00000
274 -2.6811 2.00000
275 -2.6470 2.00000
276 -2.5554 2.00000
277 -2.4957 2.00000
278 -2.4454 2.00000
279 -2.4184 2.00000
280 -1.4348 1.99994
281 2.5454 -0.00000
282 3.1389 -0.00000
283 3.6137 -0.00000
284 3.9721 -0.00000
285 4.3747 0.00000
286 4.4645 0.00000
287 4.4944 0.00000
288 4.5667 0.00000
289 4.6015 0.00000
290 4.7972 0.00000
291 4.8398 0.00000
292 5.0523 0.00000
293 5.1665 0.00000
294 5.1989 0.00000
295 5.2437 0.00000
296 5.2983 0.00000
297 5.3699 0.00000
298 5.3734 0.00000
299 5.4374 0.00000
300 5.4791 0.00000
301 5.5864 0.00000
302 5.6394 0.00000
303 5.7095 0.00000
304 5.7196 0.00000
305 5.8562 0.00000
306 5.9072 0.00000
307 5.9839 0.00000
308 6.0166 0.00000
309 6.0729 0.00000
310 6.0992 0.00000
311 6.1952 0.00000
312 6.2281 0.00000
313 6.2486 0.00000
314 6.2637 0.00000
315 6.3434 0.00000
316 6.3527 0.00000
317 6.3756 0.00000
318 6.4179 0.00000
319 6.4491 0.00000
320 6.5195 0.00000
321 6.5331 0.00000
322 6.5569 0.00000
323 6.5716 0.00000
324 6.5931 0.00000
325 6.6422 0.00000
326 6.6539 0.00000
327 6.6654 0.00000
328 6.7650 0.00000
329 6.7660 0.00000
330 6.8076 0.00000
331 6.8284 0.00000
332 6.8387 0.00000
333 6.8662 0.00000
334 6.8827 0.00000
335 6.8887 0.00000
336 6.9198 0.00000
337 6.9978 0.00000
338 7.0111 0.00000
339 7.0807 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4178 2.00000
2 -21.9357 2.00000
3 -21.7926 2.00000
4 -21.6843 2.00000
5 -21.6685 2.00000
6 -21.5787 2.00000
7 -21.5435 2.00000
8 -21.4975 2.00000
9 -21.4192 2.00000
10 -21.3695 2.00000
11 -21.3367 2.00000
12 -21.3032 2.00000
13 -21.2855 2.00000
14 -21.2838 2.00000
15 -21.2548 2.00000
16 -21.2264 2.00000
17 -21.1911 2.00000
18 -21.1612 2.00000
19 -20.9699 2.00000
20 -20.9514 2.00000
21 -20.8425 2.00000
22 -20.8220 2.00000
23 -20.7978 2.00000
24 -20.7771 2.00000
25 -20.6878 2.00000
26 -20.6689 2.00000
27 -20.6301 2.00000
28 -20.5921 2.00000
29 -20.5736 2.00000
30 -20.5185 2.00000
31 -20.4475 2.00000
32 -20.4232 2.00000
33 -20.4010 2.00000
34 -20.3434 2.00000
35 -20.3041 2.00000
36 -20.2743 2.00000
37 -20.2348 2.00000
38 -20.2204 2.00000
39 -20.1984 2.00000
40 -20.1932 2.00000
41 -20.1490 2.00000
42 -20.1129 2.00000
43 -20.0892 2.00000
44 -20.0639 2.00000
45 -20.0196 2.00000
46 -20.0124 2.00000
47 -20.0006 2.00000
48 -19.9747 2.00000
49 -19.9628 2.00000
50 -19.9500 2.00000
51 -19.9080 2.00000
52 -19.9040 2.00000
53 -19.8772 2.00000
54 -19.8649 2.00000
55 -19.8399 2.00000
56 -19.8125 2.00000
57 -19.8048 2.00000
58 -19.7661 2.00000
59 -19.7524 2.00000
60 -19.7410 2.00000
61 -19.7276 2.00000
62 -19.7173 2.00000
63 -19.7150 2.00000
64 -19.6644 2.00000
65 -19.6627 2.00000
66 -19.6426 2.00000
67 -19.5634 2.00000
68 -19.5391 2.00000
69 -19.4830 2.00000
70 -19.3856 2.00000
71 -11.4961 2.00000
72 -11.3716 2.00000
73 -11.1993 2.00000
74 -11.0670 2.00000
75 -10.9778 2.00000
76 -10.9064 2.00000
77 -10.6922 2.00000
78 -10.6429 2.00000
79 -10.5882 2.00000
80 -10.5706 2.00000
81 -10.5585 2.00000
82 -10.5047 2.00000
83 -10.4237 2.00000
84 -10.3381 2.00000
85 -10.0069 2.00000
86 -9.9506 2.00000
87 -9.8639 2.00000
88 -9.7564 2.00000
89 -9.6512 2.00000
90 -9.3150 2.00000
91 -9.2552 2.00000
92 -9.2119 2.00000
93 -9.1811 2.00000
94 -9.1558 2.00000
95 -9.1436 2.00000
96 -9.1041 2.00000
97 -9.0626 2.00000
98 -8.9286 2.00000
99 -8.7941 2.00000
100 -8.7722 2.00000
101 -8.7313 2.00000
102 -8.6648 2.00000
103 -8.5943 2.00000
104 -8.5301 2.00000
105 -8.4647 2.00000
106 -8.3478 2.00000
107 -8.2336 2.00000
108 -8.2285 2.00000
109 -8.1357 2.00000
110 -8.1017 2.00000
111 -8.0731 2.00000
112 -8.0278 2.00000
113 -8.0190 2.00000
114 -8.0079 2.00000
115 -7.9854 2.00000
116 -7.9451 2.00000
117 -7.9124 2.00000
118 -7.9044 2.00000
119 -7.8694 2.00000
120 -7.8583 2.00000
121 -7.8215 2.00000
122 -7.7923 2.00000
123 -7.7640 2.00000
124 -7.7350 2.00000
125 -7.7229 2.00000
126 -7.7020 2.00000
127 -7.6888 2.00000
128 -7.6503 2.00000
129 -7.6242 2.00000
130 -7.5544 2.00000
131 -7.5509 2.00000
132 -7.4965 2.00000
133 -7.4508 2.00000
134 -7.4388 2.00000
135 -7.4242 2.00000
136 -7.4021 2.00000
137 -7.3270 2.00000
138 -7.2019 2.00000
139 -7.1214 2.00000
140 -7.0284 2.00000
141 -6.9232 2.00000
142 -6.6957 2.00000
143 -6.1544 2.00000
144 -6.0200 2.00000
145 -5.9257 2.00000
146 -5.8194 2.00000
147 -5.7543 2.00000
148 -5.7218 2.00000
149 -5.6953 2.00000
150 -5.6623 2.00000
151 -5.6400 2.00000
152 -5.6045 2.00000
153 -5.5490 2.00000
154 -5.5242 2.00000
155 -5.5012 2.00000
156 -5.4493 2.00000
157 -5.4177 2.00000
158 -5.3748 2.00000
159 -5.3435 2.00000
160 -5.3375 2.00000
161 -5.3197 2.00000
162 -5.3070 2.00000
163 -5.2773 2.00000
164 -5.2402 2.00000
165 -5.2310 2.00000
166 -5.1970 2.00000
167 -5.1790 2.00000
168 -5.1621 2.00000
169 -5.1220 2.00000
170 -5.1120 2.00000
171 -5.1026 2.00000
172 -5.0615 2.00000
173 -5.0471 2.00000
174 -5.0295 2.00000
175 -4.9978 2.00000
176 -4.9827 2.00000
177 -4.9716 2.00000
178 -4.9371 2.00000
179 -4.9147 2.00000
180 -4.8661 2.00000
181 -4.8303 2.00000
182 -4.8220 2.00000
183 -4.8015 2.00000
184 -4.7515 2.00000
185 -4.7395 2.00000
186 -4.7266 2.00000
187 -4.6763 2.00000
188 -4.6686 2.00000
189 -4.6364 2.00000
190 -4.6154 2.00000
191 -4.5940 2.00000
192 -4.5730 2.00000
193 -4.5248 2.00000
194 -4.5145 2.00000
195 -4.5020 2.00000
196 -4.4814 2.00000
197 -4.4629 2.00000
198 -4.4549 2.00000
199 -4.4289 2.00000
200 -4.4210 2.00000
201 -4.3815 2.00000
202 -4.3527 2.00000
203 -4.3484 2.00000
204 -4.3261 2.00000
205 -4.2860 2.00000
206 -4.2740 2.00000
207 -4.2499 2.00000
208 -4.2219 2.00000
209 -4.2175 2.00000
210 -4.1972 2.00000
211 -4.1530 2.00000
212 -4.1389 2.00000
213 -4.1162 2.00000
214 -4.1009 2.00000
215 -4.0736 2.00000
216 -4.0640 2.00000
217 -4.0521 2.00000
218 -4.0421 2.00000
219 -3.9662 2.00000
220 -3.9455 2.00000
221 -3.9048 2.00000
222 -3.8661 2.00000
223 -3.8513 2.00000
224 -3.8499 2.00000
225 -3.8294 2.00000
226 -3.8183 2.00000
227 -3.8073 2.00000
228 -3.8021 2.00000
229 -3.7702 2.00000
230 -3.7247 2.00000
231 -3.7242 2.00000
232 -3.7113 2.00000
233 -3.6656 2.00000
234 -3.6608 2.00000
235 -3.6417 2.00000
236 -3.6129 2.00000
237 -3.5925 2.00000
238 -3.5602 2.00000
239 -3.5331 2.00000
240 -3.5098 2.00000
241 -3.4833 2.00000
242 -3.4496 2.00000
243 -3.4229 2.00000
244 -3.3932 2.00000
245 -3.3702 2.00000
246 -3.3497 2.00000
247 -3.3352 2.00000
248 -3.3169 2.00000
249 -3.2978 2.00000
250 -3.2914 2.00000
251 -3.2721 2.00000
252 -3.2545 2.00000
253 -3.2371 2.00000
254 -3.1968 2.00000
255 -3.1626 2.00000
256 -3.1560 2.00000
257 -3.1250 2.00000
258 -3.1071 2.00000
259 -3.0770 2.00000
260 -3.0723 2.00000
261 -3.0622 2.00000
262 -3.0459 2.00000
263 -3.0319 2.00000
264 -3.0012 2.00000
265 -2.9834 2.00000
266 -2.9729 2.00000
267 -2.9362 2.00000
268 -2.9205 2.00000
269 -2.8726 2.00000
270 -2.8672 2.00000
271 -2.7947 2.00000
272 -2.7699 2.00000
273 -2.7181 2.00000
274 -2.6444 2.00000
275 -2.6265 2.00000
276 -2.5776 2.00000
277 -2.5094 2.00000
278 -2.4593 2.00000
279 -2.4508 2.00000
280 -1.4346 1.99956
281 2.8370 -0.00000
282 3.5537 -0.00000
283 3.6606 -0.00000
284 3.7129 -0.00000
285 3.9564 -0.00000
286 4.1785 0.00000
287 4.3136 0.00000
288 4.7409 0.00000
289 4.7540 0.00000
290 4.7785 0.00000
291 4.8264 0.00000
292 4.8459 0.00000
293 4.9188 0.00000
294 5.0815 0.00000
295 5.1598 0.00000
296 5.2729 0.00000
297 5.3676 0.00000
298 5.4552 0.00000
299 5.5606 0.00000
300 5.6343 0.00000
301 5.6725 0.00000
302 5.7263 0.00000
303 5.7723 0.00000
304 5.7868 0.00000
305 5.8083 0.00000
306 5.8997 0.00000
307 5.9951 0.00000
308 6.0662 0.00000
309 6.1037 0.00000
310 6.1213 0.00000
311 6.1519 0.00000
312 6.1787 0.00000
313 6.2604 0.00000
314 6.2909 0.00000
315 6.3036 0.00000
316 6.3639 0.00000
317 6.4152 0.00000
318 6.4424 0.00000
319 6.5084 0.00000
320 6.5293 0.00000
321 6.5522 0.00000
322 6.5934 0.00000
323 6.6226 0.00000
324 6.6525 0.00000
325 6.6807 0.00000
326 6.7152 0.00000
327 6.7440 0.00000
328 6.7647 0.00000
329 6.7925 0.00000
330 6.8113 0.00000
331 6.8358 0.00000
332 6.8605 0.00000
333 6.8758 0.00000
334 6.9109 0.00000
335 6.9293 0.00000
336 6.9502 0.00000
337 6.9729 0.00000
338 7.0037 0.00000
339 7.0381 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.4233 2.00000
2 -21.8687 2.00000
3 -21.8146 2.00000
4 -21.7355 2.00000
5 -21.6954 2.00000
6 -21.5618 2.00000
7 -21.5382 2.00000
8 -21.4770 2.00000
9 -21.4309 2.00000
10 -21.3536 2.00000
11 -21.3502 2.00000
12 -21.3230 2.00000
13 -21.2810 2.00000
14 -21.2785 2.00000
15 -21.2481 2.00000
16 -21.2257 2.00000
17 -21.1998 2.00000
18 -21.0892 2.00000
19 -20.9870 2.00000
20 -20.9622 2.00000
21 -20.8794 2.00000
22 -20.8572 2.00000
23 -20.7849 2.00000
24 -20.7475 2.00000
25 -20.7144 2.00000
26 -20.6803 2.00000
27 -20.6224 2.00000
28 -20.5722 2.00000
29 -20.5639 2.00000
30 -20.5295 2.00000
31 -20.4624 2.00000
32 -20.4472 2.00000
33 -20.3901 2.00000
34 -20.3504 2.00000
35 -20.3045 2.00000
36 -20.2516 2.00000
37 -20.2311 2.00000
38 -20.2263 2.00000
39 -20.2064 2.00000
40 -20.2020 2.00000
41 -20.1569 2.00000
42 -20.1125 2.00000
43 -20.0801 2.00000
44 -20.0334 2.00000
45 -20.0223 2.00000
46 -20.0115 2.00000
47 -19.9873 2.00000
48 -19.9636 2.00000
49 -19.9325 2.00000
50 -19.9171 2.00000
51 -19.9018 2.00000
52 -19.8896 2.00000
53 -19.8783 2.00000
54 -19.8593 2.00000
55 -19.8387 2.00000
56 -19.8325 2.00000
57 -19.8170 2.00000
58 -19.7807 2.00000
59 -19.7648 2.00000
60 -19.7587 2.00000
61 -19.7414 2.00000
62 -19.7193 2.00000
63 -19.6807 2.00000
64 -19.6578 2.00000
65 -19.6452 2.00000
66 -19.6227 2.00000
67 -19.6136 2.00000
68 -19.5843 2.00000
69 -19.4721 2.00000
70 -19.3857 2.00000
71 -11.5281 2.00000
72 -11.4262 2.00000
73 -11.2069 2.00000
74 -11.0419 2.00000
75 -10.8793 2.00000
76 -10.8630 2.00000
77 -10.7306 2.00000
78 -10.6515 2.00000
79 -10.5875 2.00000
80 -10.5137 2.00000
81 -10.5071 2.00000
82 -10.4934 2.00000
83 -10.4592 2.00000
84 -10.4409 2.00000
85 -9.9837 2.00000
86 -9.9413 2.00000
87 -9.9116 2.00000
88 -9.8471 2.00000
89 -9.4016 2.00000
90 -9.3413 2.00000
91 -9.3133 2.00000
92 -9.2499 2.00000
93 -9.2029 2.00000
94 -9.1727 2.00000
95 -9.1190 2.00000
96 -9.0978 2.00000
97 -9.0789 2.00000
98 -8.9016 2.00000
99 -8.8452 2.00000
100 -8.7141 2.00000
101 -8.6097 2.00000
102 -8.5481 2.00000
103 -8.4592 2.00000
104 -8.4500 2.00000
105 -8.4215 2.00000
106 -8.3918 2.00000
107 -8.3575 2.00000
108 -8.3482 2.00000
109 -8.3017 2.00000
110 -8.2027 2.00000
111 -8.1651 2.00000
112 -8.1237 2.00000
113 -8.0651 2.00000
114 -8.0116 2.00000
115 -7.9700 2.00000
116 -7.9454 2.00000
117 -7.9171 2.00000
118 -7.8646 2.00000
119 -7.8450 2.00000
120 -7.8256 2.00000
121 -7.8110 2.00000
122 -7.7898 2.00000
123 -7.7592 2.00000
124 -7.7368 2.00000
125 -7.7160 2.00000
126 -7.7067 2.00000
127 -7.6690 2.00000
128 -7.6316 2.00000
129 -7.5938 2.00000
130 -7.5909 2.00000
131 -7.5710 2.00000
132 -7.5106 2.00000
133 -7.4891 2.00000
134 -7.4284 2.00000
135 -7.3786 2.00000
136 -7.3539 2.00000
137 -7.3441 2.00000
138 -7.2239 2.00000
139 -7.1525 2.00000
140 -7.0281 2.00000
141 -6.9484 2.00000
142 -6.6512 2.00000
143 -6.1785 2.00000
144 -6.0193 2.00000
145 -5.9375 2.00000
146 -5.8626 2.00000
147 -5.7421 2.00000
148 -5.6620 2.00000
149 -5.6344 2.00000
150 -5.5885 2.00000
151 -5.5778 2.00000
152 -5.5542 2.00000
153 -5.5434 2.00000
154 -5.5276 2.00000
155 -5.4940 2.00000
156 -5.4604 2.00000
157 -5.4451 2.00000
158 -5.4043 2.00000
159 -5.3930 2.00000
160 -5.3732 2.00000
161 -5.3393 2.00000
162 -5.3083 2.00000
163 -5.2903 2.00000
164 -5.2334 2.00000
165 -5.1964 2.00000
166 -5.1663 2.00000
167 -5.1616 2.00000
168 -5.1410 2.00000
169 -5.1228 2.00000
170 -5.0970 2.00000
171 -5.0683 2.00000
172 -5.0545 2.00000
173 -5.0268 2.00000
174 -5.0076 2.00000
175 -4.9838 2.00000
176 -4.9507 2.00000
177 -4.9278 2.00000
178 -4.9140 2.00000
179 -4.8903 2.00000
180 -4.8459 2.00000
181 -4.8300 2.00000
182 -4.8028 2.00000
183 -4.7940 2.00000
184 -4.7686 2.00000
185 -4.7536 2.00000
186 -4.7348 2.00000
187 -4.7153 2.00000
188 -4.6828 2.00000
189 -4.6757 2.00000
190 -4.6649 2.00000
191 -4.6262 2.00000
192 -4.6216 2.00000
193 -4.5841 2.00000
194 -4.5641 2.00000
195 -4.5374 2.00000
196 -4.5070 2.00000
197 -4.4816 2.00000
198 -4.4602 2.00000
199 -4.4419 2.00000
200 -4.4057 2.00000
201 -4.3656 2.00000
202 -4.3438 2.00000
203 -4.3289 2.00000
204 -4.3078 2.00000
205 -4.2738 2.00000
206 -4.2517 2.00000
207 -4.2272 2.00000
208 -4.1967 2.00000
209 -4.1896 2.00000
210 -4.1459 2.00000
211 -4.1401 2.00000
212 -4.1227 2.00000
213 -4.1136 2.00000
214 -4.0842 2.00000
215 -4.0579 2.00000
216 -4.0513 2.00000
217 -4.0275 2.00000
218 -4.0015 2.00000
219 -3.9942 2.00000
220 -3.9780 2.00000
221 -3.9697 2.00000
222 -3.9255 2.00000
223 -3.9221 2.00000
224 -3.9028 2.00000
225 -3.8744 2.00000
226 -3.8363 2.00000
227 -3.8224 2.00000
228 -3.7835 2.00000
229 -3.7290 2.00000
230 -3.7179 2.00000
231 -3.6857 2.00000
232 -3.6839 2.00000
233 -3.6765 2.00000
234 -3.6566 2.00000
235 -3.6108 2.00000
236 -3.5869 2.00000
237 -3.5828 2.00000
238 -3.5612 2.00000
239 -3.4996 2.00000
240 -3.4666 2.00000
241 -3.4519 2.00000
242 -3.4306 2.00000
243 -3.4248 2.00000
244 -3.4045 2.00000
245 -3.3987 2.00000
246 -3.3552 2.00000
247 -3.3334 2.00000
248 -3.3089 2.00000
249 -3.3042 2.00000
250 -3.2893 2.00000
251 -3.2550 2.00000
252 -3.2535 2.00000
253 -3.2311 2.00000
254 -3.2058 2.00000
255 -3.1838 2.00000
256 -3.1642 2.00000
257 -3.1607 2.00000
258 -3.1241 2.00000
259 -3.1199 2.00000
260 -3.0928 2.00000
261 -3.0909 2.00000
262 -3.0625 2.00000
263 -3.0314 2.00000
264 -2.9845 2.00000
265 -2.9651 2.00000
266 -2.9446 2.00000
267 -2.9409 2.00000
268 -2.9111 2.00000
269 -2.8835 2.00000
270 -2.8686 2.00000
271 -2.8494 2.00000
272 -2.7548 2.00000
273 -2.6942 2.00000
274 -2.6675 2.00000
275 -2.6172 2.00000
276 -2.6068 2.00000
277 -2.4774 2.00000
278 -2.4742 2.00000
279 -2.4395 2.00000
280 -1.4351 2.00055
281 3.0339 -0.00000
282 3.2601 -0.00000
283 3.6266 -0.00000
284 3.6735 -0.00000
285 4.0707 0.00000
286 4.1070 0.00000
287 4.3774 0.00000
288 4.6145 0.00000
289 4.7601 0.00000
290 4.7822 0.00000
291 4.8083 0.00000
292 4.8305 0.00000
293 5.0680 0.00000
294 5.1391 0.00000
295 5.2544 0.00000
296 5.3060 0.00000
297 5.3869 0.00000
298 5.4740 0.00000
299 5.5272 0.00000
300 5.5944 0.00000
301 5.6603 0.00000
302 5.6689 0.00000
303 5.7277 0.00000
304 5.7783 0.00000
305 5.8851 0.00000
306 5.9052 0.00000
307 5.9334 0.00000
308 5.9957 0.00000
309 6.0332 0.00000
310 6.1016 0.00000
311 6.1718 0.00000
312 6.2457 0.00000
313 6.2782 0.00000
314 6.3094 0.00000
315 6.3865 0.00000
316 6.3994 0.00000
317 6.4170 0.00000
318 6.4655 0.00000
319 6.4740 0.00000
320 6.4893 0.00000
321 6.5287 0.00000
322 6.5373 0.00000
323 6.6152 0.00000
324 6.6406 0.00000
325 6.6444 0.00000
326 6.6665 0.00000
327 6.7316 0.00000
328 6.7551 0.00000
329 6.7834 0.00000
330 6.7992 0.00000
331 6.8081 0.00000
332 6.8450 0.00000
333 6.8518 0.00000
334 6.9310 0.00000
335 6.9457 0.00000
336 6.9794 0.00000
337 6.9975 0.00000
338 7.0421 0.00000
339 7.0778 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.4075 2.00000
2 -21.9067 2.00000
3 -21.7714 2.00000
4 -21.7146 2.00000
5 -21.6550 2.00000
6 -21.6185 2.00000
7 -21.5464 2.00000
8 -21.4879 2.00000
9 -21.4666 2.00000
10 -21.4309 2.00000
11 -21.3756 2.00000
12 -21.3499 2.00000
13 -21.2923 2.00000
14 -21.2673 2.00000
15 -21.2063 2.00000
16 -21.1663 2.00000
17 -21.1239 2.00000
18 -21.0852 2.00000
19 -21.0516 2.00000
20 -20.9533 2.00000
21 -20.9314 2.00000
22 -20.8930 2.00000
23 -20.8015 2.00000
24 -20.7585 2.00000
25 -20.7033 2.00000
26 -20.6498 2.00000
27 -20.6218 2.00000
28 -20.5450 2.00000
29 -20.5028 2.00000
30 -20.4678 2.00000
31 -20.4388 2.00000
32 -20.4053 2.00000
33 -20.3866 2.00000
34 -20.3689 2.00000
35 -20.3365 2.00000
36 -20.3004 2.00000
37 -20.2282 2.00000
38 -20.1897 2.00000
39 -20.1531 2.00000
40 -20.1114 2.00000
41 -20.1029 2.00000
42 -20.0971 2.00000
43 -20.0857 2.00000
44 -20.0589 2.00000
45 -20.0458 2.00000
46 -20.0415 2.00000
47 -20.0129 2.00000
48 -19.9834 2.00000
49 -19.9651 2.00000
50 -19.9323 2.00000
51 -19.9175 2.00000
52 -19.9053 2.00000
53 -19.8809 2.00000
54 -19.8640 2.00000
55 -19.8423 2.00000
56 -19.8295 2.00000
57 -19.8173 2.00000
58 -19.7862 2.00000
59 -19.7619 2.00000
60 -19.7464 2.00000
61 -19.7366 2.00000
62 -19.7327 2.00000
63 -19.7191 2.00000
64 -19.7123 2.00000
65 -19.6330 2.00000
66 -19.6136 2.00000
67 -19.6073 2.00000
68 -19.5820 2.00000
69 -19.4712 2.00000
70 -19.3856 2.00000
71 -11.3784 2.00000
72 -11.2065 2.00000
73 -11.1434 2.00000
74 -11.0883 2.00000
75 -11.0555 2.00000
76 -10.8844 2.00000
77 -10.8334 2.00000
78 -10.8102 2.00000
79 -10.7444 2.00000
80 -10.6974 2.00000
81 -10.4898 2.00000
82 -10.4136 2.00000
83 -10.3152 2.00000
84 -10.2859 2.00000
85 -10.0134 2.00000
86 -9.9661 2.00000
87 -9.8376 2.00000
88 -9.7118 2.00000
89 -9.5366 2.00000
90 -9.4473 2.00000
91 -9.4196 2.00000
92 -9.2601 2.00000
93 -9.2341 2.00000
94 -9.1144 2.00000
95 -9.0686 2.00000
96 -8.9618 2.00000
97 -8.9142 2.00000
98 -8.8364 2.00000
99 -8.7808 2.00000
100 -8.7510 2.00000
101 -8.7019 2.00000
102 -8.6832 2.00000
103 -8.5903 2.00000
104 -8.4604 2.00000
105 -8.4434 2.00000
106 -8.4214 2.00000
107 -8.3482 2.00000
108 -8.3162 2.00000
109 -8.3000 2.00000
110 -8.2037 2.00000
111 -8.1417 2.00000
112 -8.0668 2.00000
113 -7.9770 2.00000
114 -7.9724 2.00000
115 -7.9565 2.00000
116 -7.9295 2.00000
117 -7.9084 2.00000
118 -7.8971 2.00000
119 -7.8699 2.00000
120 -7.8398 2.00000
121 -7.8088 2.00000
122 -7.7967 2.00000
123 -7.7685 2.00000
124 -7.7576 2.00000
125 -7.7106 2.00000
126 -7.6796 2.00000
127 -7.6729 2.00000
128 -7.6396 2.00000
129 -7.6308 2.00000
130 -7.5964 2.00000
131 -7.5731 2.00000
132 -7.5007 2.00000
133 -7.4979 2.00000
134 -7.4373 2.00000
135 -7.4032 2.00000
136 -7.3856 2.00000
137 -7.3733 2.00000
138 -7.1738 2.00000
139 -7.1429 2.00000
140 -7.0278 2.00000
141 -6.9423 2.00000
142 -6.6956 2.00000
143 -6.1024 2.00000
144 -6.0147 2.00000
145 -5.9151 2.00000
146 -5.8329 2.00000
147 -5.7368 2.00000
148 -5.7238 2.00000
149 -5.6561 2.00000
150 -5.6114 2.00000
151 -5.5926 2.00000
152 -5.5514 2.00000
153 -5.5345 2.00000
154 -5.4948 2.00000
155 -5.4899 2.00000
156 -5.4801 2.00000
157 -5.4218 2.00000
158 -5.3926 2.00000
159 -5.3643 2.00000
160 -5.3272 2.00000
161 -5.3033 2.00000
162 -5.2954 2.00000
163 -5.2631 2.00000
164 -5.2480 2.00000
165 -5.2206 2.00000
166 -5.2155 2.00000
167 -5.1914 2.00000
168 -5.1599 2.00000
169 -5.1456 2.00000
170 -5.1199 2.00000
171 -5.1025 2.00000
172 -5.0745 2.00000
173 -5.0379 2.00000
174 -5.0020 2.00000
175 -4.9835 2.00000
176 -4.9258 2.00000
177 -4.9082 2.00000
178 -4.8959 2.00000
179 -4.8731 2.00000
180 -4.8466 2.00000
181 -4.8271 2.00000
182 -4.8085 2.00000
183 -4.8009 2.00000
184 -4.7913 2.00000
185 -4.7585 2.00000
186 -4.7482 2.00000
187 -4.7327 2.00000
188 -4.7076 2.00000
189 -4.6665 2.00000
190 -4.6519 2.00000
191 -4.6416 2.00000
192 -4.6100 2.00000
193 -4.5595 2.00000
194 -4.5515 2.00000
195 -4.5222 2.00000
196 -4.4651 2.00000
197 -4.4366 2.00000
198 -4.4283 2.00000
199 -4.4056 2.00000
200 -4.3888 2.00000
201 -4.3591 2.00000
202 -4.3252 2.00000
203 -4.3232 2.00000
204 -4.2823 2.00000
205 -4.2577 2.00000
206 -4.2452 2.00000
207 -4.2193 2.00000
208 -4.1993 2.00000
209 -4.1828 2.00000
210 -4.1786 2.00000
211 -4.1709 2.00000
212 -4.1382 2.00000
213 -4.1338 2.00000
214 -4.1288 2.00000
215 -4.1000 2.00000
216 -4.0413 2.00000
217 -4.0216 2.00000
218 -3.9948 2.00000
219 -3.9661 2.00000
220 -3.9480 2.00000
221 -3.9370 2.00000
222 -3.9183 2.00000
223 -3.8868 2.00000
224 -3.8810 2.00000
225 -3.8640 2.00000
226 -3.8512 2.00000
227 -3.8138 2.00000
228 -3.8038 2.00000
229 -3.7747 2.00000
230 -3.7676 2.00000
231 -3.7185 2.00000
232 -3.7113 2.00000
233 -3.6937 2.00000
234 -3.6676 2.00000
235 -3.6614 2.00000
236 -3.6150 2.00000
237 -3.5904 2.00000
238 -3.5508 2.00000
239 -3.5437 2.00000
240 -3.5214 2.00000
241 -3.4917 2.00000
242 -3.4582 2.00000
243 -3.4163 2.00000
244 -3.4024 2.00000
245 -3.3731 2.00000
246 -3.3584 2.00000
247 -3.3304 2.00000
248 -3.3135 2.00000
249 -3.2832 2.00000
250 -3.2527 2.00000
251 -3.2270 2.00000
252 -3.2164 2.00000
253 -3.2042 2.00000
254 -3.1780 2.00000
255 -3.1743 2.00000
256 -3.1551 2.00000
257 -3.1329 2.00000
258 -3.1167 2.00000
259 -3.1073 2.00000
260 -3.0916 2.00000
261 -3.0611 2.00000
262 -3.0505 2.00000
263 -3.0295 2.00000
264 -2.9831 2.00000
265 -2.9698 2.00000
266 -2.9505 2.00000
267 -2.9310 2.00000
268 -2.9194 2.00000
269 -2.8834 2.00000
270 -2.8714 2.00000
271 -2.8659 2.00000
272 -2.7872 2.00000
273 -2.7163 2.00000
274 -2.7033 2.00000
275 -2.5689 2.00000
276 -2.5513 2.00000
277 -2.5302 2.00000
278 -2.4946 2.00000
279 -2.4801 2.00000
280 -1.4348 1.99995
281 3.2542 -0.00000
282 3.5153 -0.00000
283 3.9718 -0.00000
284 4.0497 -0.00000
285 4.0888 0.00000
286 4.0941 0.00000
287 4.1154 0.00000
288 4.1949 0.00000
289 4.4307 0.00000
290 4.4764 0.00000
291 4.6532 0.00000
292 4.6873 0.00000
293 4.8195 0.00000
294 4.9851 0.00000
295 5.1087 0.00000
296 5.2197 0.00000
297 5.3113 0.00000
298 5.3742 0.00000
299 5.4712 0.00000
300 5.5934 0.00000
301 5.6504 0.00000
302 5.6637 0.00000
303 5.7249 0.00000
304 5.8346 0.00000
305 5.9806 0.00000
306 6.0074 0.00000
307 6.1258 0.00000
308 6.1311 0.00000
309 6.1984 0.00000
310 6.2502 0.00000
311 6.2695 0.00000
312 6.3234 0.00000
313 6.3252 0.00000
314 6.3781 0.00000
315 6.4036 0.00000
316 6.4673 0.00000
317 6.4844 0.00000
318 6.5206 0.00000
319 6.5419 0.00000
320 6.5614 0.00000
321 6.5942 0.00000
322 6.6272 0.00000
323 6.6831 0.00000
324 6.7169 0.00000
325 6.7246 0.00000
326 6.7554 0.00000
327 6.7656 0.00000
328 6.7921 0.00000
329 6.8118 0.00000
330 6.8674 0.00000
331 6.8862 0.00000
332 6.8948 0.00000
333 6.9241 0.00000
334 6.9430 0.00000
335 6.9543 0.00000
336 6.9816 0.00000
337 6.9940 0.00000
338 7.0033 0.00000
339 7.0732 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
19.208 26.804 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.804 37.409 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.988 -0.000 0.000
-0.000 -0.001 -0.000 4.283 -0.000 -0.000 7.987 -0.000
-0.001 -0.002 0.000 -0.000 4.283 0.000 -0.000 7.988
-0.004 -0.005 7.988 -0.000 0.000 14.907 -0.001 0.000
-0.001 -0.001 -0.000 7.987 -0.000 -0.001 14.907 -0.001
-0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.907
total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.200 0.016 0.074 -0.082 -0.008 -0.033
-7.078 3.881 -0.118 -0.010 -0.041 0.047 0.005 0.019
0.200 -0.118 5.978 0.057 -0.119 -1.968 -0.014 0.046
0.016 -0.010 0.057 6.441 0.023 -0.014 -2.147 -0.010
0.074 -0.041 -0.119 0.023 5.975 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.005 0.736 0.003
-0.033 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57473.20264 57431.51796-69092.80529 -87.28003 424.07624 -154.60283
Hartree 67423.83077 67141.31876-56822.12050 -0.55227 451.50977 -102.52346
E(xc) -2610.68118 -2609.18584 -2610.73860 0.54687 -0.14504 -0.34590
Local ************************118016.16971 91.02759 -893.44489 228.04231
n-local -799.73852 -795.28157 -781.09499 -11.05975 -4.31009 0.13512
augment 335.39200 332.22615 329.44113 1.11161 1.52831 1.83254
Kinetic 10530.28248 10479.25584 10436.34549 15.38494 22.88615 25.95485
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.6946990 -25.5461883 -41.2058549 9.1789578 2.1004555 -1.5073703
in kB -14.9051839 -18.3994284 -29.6781724 6.6110676 1.5128355 -1.0856709
external PRESSURE = -20.9942616 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.487E+01 0.111E+02 0.734E+02 -.442E+01 -.102E+02 -.732E+02 -.444E+00 -.738E+00 -.509E-01 -.422E-04 -.114E-03 -.111E-03
0.229E+01 0.781E+01 0.231E+03 -.246E+01 -.761E+01 -.231E+03 0.782E-01 -.258E+00 -.313E+00 -.337E-05 -.400E-04 0.105E-03
0.436E+02 0.565E+02 -.459E+03 -.437E+02 -.574E+02 0.458E+03 0.527E-01 0.957E+00 0.183E+00 -.466E-05 -.194E-03 0.437E-03
0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.479E-04 -.732E-04 0.404E-04
0.188E+02 0.540E+00 -.772E+02 -.159E+02 0.881E+00 0.778E+02 -.296E+01 -.894E+00 -.120E+01 -.836E-04 -.669E-04 -.193E-03
0.813E+01 0.288E+00 0.375E+03 -.795E+01 -.106E+00 -.375E+03 -.188E+00 -.169E+00 0.286E+00 -.307E-04 -.530E-04 0.208E-03
-.758E+01 0.589E+01 -.214E+03 0.947E+00 -.299E+01 0.215E+03 0.665E+01 -.288E+01 -.857E+00 0.525E-04 -.119E-03 0.848E-04
-.318E+00 -.216E+00 0.741E+02 0.184E+00 -.253E-01 -.739E+02 0.208E-01 -.354E-02 0.708E-02 -.291E-04 0.941E-04 -.105E-03
-.359E+00 0.558E+01 0.227E+03 0.226E+00 -.523E+01 -.227E+03 0.103E+00 -.347E+00 -.269E+00 0.938E-05 0.360E-04 0.973E-04
0.242E+02 -.676E+02 -.455E+03 -.263E+02 0.663E+02 0.454E+03 0.209E+01 0.124E+01 0.130E+01 0.205E-04 0.186E-03 0.570E-03
0.329E+01 -.146E+02 0.509E+03 -.351E+01 0.172E+02 -.510E+03 0.230E+00 -.262E+01 0.162E+01 0.534E-04 0.442E-04 -.760E-04
0.997E+01 0.340E+01 -.103E+03 -.947E+01 -.378E+01 0.103E+03 -.168E+00 0.212E+00 0.809E+00 -.850E-04 0.545E-04 -.673E-04
0.660E+01 -.219E+01 0.373E+03 -.654E+01 0.218E+01 -.374E+03 -.764E-01 -.196E-01 0.370E+00 -.338E-04 0.601E-04 0.200E-03
0.866E+00 0.211E+02 -.272E+03 -.597E+00 -.200E+02 0.273E+03 -.249E+00 -.123E+01 -.131E+01 0.142E-05 0.118E-03 0.107E-03
-.409E+01 -.162E+01 0.812E+02 0.416E+01 0.117E+01 -.816E+02 -.338E-01 0.412E+00 0.258E+00 0.449E-04 -.119E-03 -.785E-04
-.648E+01 0.634E+01 0.227E+03 0.648E+01 -.606E+01 -.227E+03 0.680E-01 -.317E+00 0.244E+00 -.178E-04 -.186E-04 0.137E-03
-.455E+02 0.861E+02 -.495E+03 0.427E+02 -.822E+02 0.493E+03 0.280E+01 -.386E+01 0.251E+01 -.135E-04 -.171E-03 0.259E-03
-.601E+01 -.429E+01 0.511E+03 0.561E+01 0.709E+01 -.513E+03 0.439E+00 -.281E+01 0.156E+01 -.149E-04 -.812E-04 0.138E-03
0.695E+00 -.170E+02 -.651E+02 -.143E+01 0.183E+02 0.646E+02 0.467E+00 -.360E+00 0.270E+00 0.910E-04 -.530E-04 -.174E-03
-.124E+01 0.713E+00 0.381E+03 0.128E+01 -.683E+00 -.380E+03 -.299E-01 0.368E-01 -.339E+00 0.146E-04 -.640E-04 0.234E-03
-.112E+02 -.240E+02 -.230E+03 0.139E+02 0.236E+02 0.228E+03 -.268E+01 0.417E+00 0.157E+01 -.263E-04 -.819E-04 0.433E-04
-.264E+01 -.854E+01 0.742E+02 0.246E+01 0.754E+01 -.739E+02 0.120E+00 0.919E+00 -.200E+00 0.470E-04 0.130E-03 -.875E-04
0.176E-01 0.451E+01 0.232E+03 0.360E+00 -.429E+01 -.232E+03 -.305E+00 -.205E+00 0.235E+00 -.232E-04 0.392E-04 0.128E-03
-.384E+02 -.684E+02 -.480E+03 0.339E+02 0.701E+02 0.484E+03 0.448E+01 -.171E+01 -.350E+01 0.178E-04 0.185E-03 0.525E-03
-.677E+01 -.682E+01 0.512E+03 0.624E+01 0.961E+01 -.513E+03 0.580E+00 -.280E+01 0.159E+01 -.103E-04 0.559E-04 0.403E-04
-.335E+01 0.449E+01 -.103E+03 0.236E+01 -.598E+01 0.102E+03 0.136E+01 0.851E+00 0.235E+01 0.873E-04 0.150E-04 -.990E-04
-.263E+01 -.643E+01 0.385E+03 0.242E+01 0.607E+01 -.385E+03 0.220E+00 0.365E+00 -.660E-01 0.105E-04 0.777E-04 0.239E-03
-.242E+02 0.128E+02 -.281E+03 0.217E+02 -.140E+02 0.280E+03 0.250E+01 0.115E+01 0.801E+00 -.223E-04 0.562E-04 0.103E-03
-.231E+02 0.227E+02 -.558E+03 0.263E+02 -.220E+02 0.556E+03 -.316E+01 -.692E+00 0.225E+01 0.442E-05 0.729E-04 0.529E-03
-.714E+01 0.637E+02 -.575E+03 0.476E+01 -.627E+02 0.572E+03 0.234E+01 -.972E+00 0.289E+01 -.364E-04 -.167E-03 0.479E-03
0.186E+02 -.173E+02 -.566E+03 -.162E+02 0.188E+02 0.565E+03 -.246E+01 -.143E+01 0.965E+00 -.684E-04 0.167E-03 0.584E-03
0.769E+02 -.486E+02 0.902E+03 -.968E+02 0.417E+02 -.927E+03 0.198E+02 0.691E+01 0.256E+02 0.145E-03 -.145E-03 -.243E-03
0.523E+02 -.248E+02 -.116E+03 -.627E+02 0.369E+02 0.128E+03 0.102E+02 -.122E+02 -.129E+02 -.104E-03 -.135E-03 -.254E-03
0.108E+03 0.537E+01 0.457E+03 -.132E+03 -.708E+01 -.457E+03 0.240E+02 0.172E+01 -.262E+00 0.451E-05 -.728E-04 0.297E-03
0.936E+02 0.973E+02 -.346E+03 -.104E+03 -.107E+03 0.327E+03 0.106E+02 0.968E+01 0.188E+02 0.259E-04 -.298E-03 0.296E-03
-.377E+02 0.793E+02 0.862E+03 0.311E+02 -.108E+03 -.848E+03 0.655E+01 0.291E+02 -.145E+02 0.307E-05 -.175E-03 -.185E-03
-.615E+02 -.287E+02 0.698E+02 0.799E+02 0.384E+02 -.788E+02 -.184E+02 -.980E+01 0.893E+01 -.130E-03 -.176E-03 -.305E-03
-.858E+02 0.650E+01 0.447E+03 0.107E+03 -.907E+01 -.447E+03 -.211E+02 0.250E+01 -.783E-01 -.244E-04 -.654E-04 0.320E-03
0.271E+02 -.259E+02 -.619E+03 -.190E+02 0.130E+02 0.634E+03 -.804E+01 0.128E+02 -.154E+02 0.220E-04 0.126E-03 0.510E-03
0.166E+02 0.975E+02 0.708E+03 -.203E+02 -.120E+03 -.712E+03 0.370E+01 0.230E+02 0.436E+01 -.398E-04 -.205E-04 0.369E-03
0.630E+02 -.104E+02 -.917E+02 -.769E+02 0.768E+01 0.763E+02 0.134E+02 0.202E+01 0.166E+02 0.126E-03 -.883E-04 -.294E-03
0.167E+02 -.936E+02 0.640E+03 -.185E+02 0.115E+03 -.636E+03 0.176E+01 -.212E+02 -.444E+01 -.663E-04 -.819E-04 0.294E-03
0.474E+02 -.919E+02 -.325E+03 -.521E+02 0.110E+03 0.340E+03 0.468E+01 -.181E+02 -.159E+02 -.110E-04 -.132E-03 -.174E-03
-.214E+02 0.978E+02 0.159E+03 0.282E+02 -.119E+03 -.150E+03 -.678E+01 0.217E+02 -.900E+01 -.123E-04 -.375E-04 -.712E-04
0.795E+02 0.869E+02 -.867E+03 -.823E+02 -.712E+02 0.898E+03 0.282E+01 -.156E+02 -.314E+02 0.176E-03 -.369E-03 0.732E-03
-.254E+02 -.454E+02 0.302E+03 0.319E+02 0.586E+02 -.313E+03 -.655E+01 -.131E+02 0.106E+02 -.540E-04 -.142E-03 0.624E-04
-.548E+02 0.108E+03 -.953E+03 0.589E+02 -.116E+03 0.976E+03 -.413E+01 0.744E+01 -.225E+02 0.484E-04 -.755E-04 0.557E-03
0.902E+02 -.464E+02 0.891E+03 -.116E+03 0.420E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.243E-03 -.875E-04 0.365E-04
0.734E+02 -.458E+02 -.691E+02 -.887E+02 0.550E+02 0.785E+02 0.150E+02 -.896E+01 -.988E+01 -.523E-04 0.867E-04 -.324E-03
0.103E+03 -.259E+00 0.455E+03 -.127E+03 -.120E+01 -.454E+03 0.241E+02 0.151E+01 -.452E+00 0.273E-04 0.114E-03 0.315E-03
-.638E+02 -.145E+02 -.444E+03 0.800E+02 0.239E+01 0.432E+03 -.161E+02 0.122E+02 0.121E+02 -.909E-05 0.360E-03 0.370E-03
-.455E+02 0.853E+02 0.859E+03 0.397E+02 -.114E+03 -.843E+03 0.583E+01 0.288E+02 -.159E+02 0.567E-04 0.212E-03 -.364E-03
-.519E+02 -.409E+02 0.579E+02 0.664E+02 0.514E+02 -.689E+02 -.145E+02 -.104E+02 0.110E+02 -.960E-04 0.170E-03 -.145E-03
-.893E+02 0.390E+01 0.446E+03 0.111E+03 -.563E+01 -.446E+03 -.219E+02 0.170E+01 -.201E+00 -.338E-04 0.192E-04 0.357E-03
-.683E+02 0.789E+02 -.699E+03 0.890E+02 -.864E+02 0.715E+03 -.207E+02 0.750E+01 -.166E+02 -.660E-04 -.619E-04 0.490E-03
0.982E+01 0.949E+02 0.693E+03 -.120E+02 -.118E+03 -.695E+03 0.224E+01 0.232E+02 0.246E+01 -.542E-04 0.187E-03 0.309E-03
0.475E+02 0.325E+02 -.146E+03 -.592E+02 -.366E+02 0.129E+03 0.118E+02 0.399E+01 0.172E+02 0.849E-04 0.112E-03 -.125E-03
0.183E+02 -.986E+02 0.646E+03 -.200E+02 0.120E+03 -.643E+03 0.164E+01 -.211E+02 -.377E+01 -.773E-04 0.532E-04 0.226E-03
0.576E+02 0.132E+02 -.405E+03 -.693E+02 -.114E+02 0.422E+03 0.118E+02 -.184E+01 -.168E+02 -.272E-04 0.103E-03 -.256E-04
-.357E+02 0.763E+02 0.130E+03 0.451E+02 -.954E+02 -.117E+03 -.933E+01 0.192E+02 -.132E+02 -.910E-05 0.121E-03 -.147E-03
-.411E+02 -.395E+02 0.345E+03 0.520E+02 0.500E+02 -.360E+03 -.109E+02 -.104E+02 0.159E+02 -.561E-04 0.491E-04 0.135E-03
-.844E+02 -.527E+02 -.957E+03 0.927E+02 0.594E+02 0.982E+03 -.832E+01 -.662E+01 -.250E+02 0.923E-04 0.311E-03 0.951E-03
0.681E+02 -.483E+02 0.908E+03 -.895E+02 0.416E+02 -.933E+03 0.214E+02 0.665E+01 0.249E+02 -.239E-04 -.117E-03 -.102E-03
0.529E+02 -.167E+02 -.117E+03 -.660E+02 0.305E+02 0.132E+03 0.132E+02 -.138E+02 -.144E+02 0.143E-03 -.186E-03 -.300E-03
0.600E+02 0.410E+02 0.544E+03 -.762E+02 -.518E+02 -.556E+03 0.162E+02 0.108E+02 0.121E+02 0.518E-04 -.577E-04 0.425E-03
-.208E+02 0.108E+03 -.354E+03 0.104E+02 -.122E+03 0.335E+03 0.104E+02 0.141E+02 0.186E+02 0.786E-04 -.310E-03 0.839E-04
-.579E+02 0.821E+02 0.856E+03 0.546E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.167E+02 0.541E-04 -.212E-03 0.269E-04
-.790E+02 -.457E+02 0.116E+03 0.971E+02 0.572E+02 -.130E+03 -.180E+02 -.115E+02 0.136E+02 0.224E-04 -.152E-03 -.272E-03
-.327E+02 0.437E+02 0.344E+03 0.398E+02 -.561E+02 -.328E+03 -.714E+01 0.124E+02 -.156E+02 -.294E-04 -.643E-04 0.226E-03
-.788E+02 -.103E+03 -.500E+03 0.898E+02 0.127E+03 0.493E+03 -.110E+02 -.233E+02 0.626E+01 -.903E-04 -.328E-05 0.419E-03
0.171E+00 0.701E+02 0.696E+03 0.258E+00 -.869E+02 -.699E+03 -.375E+00 0.168E+02 0.366E+01 0.869E-04 -.731E-04 0.326E-03
0.831E+01 0.632E+02 -.129E+03 -.126E+02 -.793E+02 0.115E+03 0.540E+01 0.158E+02 0.124E+02 -.140E-03 -.131E-03 -.138E-03
0.542E+01 -.822E+02 0.642E+03 -.824E+01 0.102E+03 -.637E+03 0.277E+01 -.197E+02 -.490E+01 0.530E-06 -.118E-03 0.425E-03
-.938E+01 -.144E+03 -.321E+03 0.191E+01 0.165E+03 0.335E+03 0.748E+01 -.210E+02 -.137E+02 0.113E-03 -.313E-04 -.167E-03
-.313E+02 0.591E+02 0.146E+03 0.365E+02 -.743E+02 -.134E+03 -.528E+01 0.152E+02 -.118E+02 -.118E-04 -.571E-04 -.174E-06
0.137E+02 0.206E+03 -.910E+03 -.198E+02 -.230E+03 0.926E+03 0.607E+01 0.240E+02 -.157E+02 -.127E-03 -.299E-03 0.607E-03
-.146E+02 -.615E+02 0.290E+03 0.180E+02 0.778E+02 -.299E+03 -.332E+01 -.163E+02 0.906E+01 0.461E-04 -.135E-03 0.622E-04
0.727E+02 0.108E+03 -.100E+04 -.860E+02 -.109E+03 0.103E+04 0.133E+02 0.109E+01 -.297E+02 -.181E-04 -.352E-03 0.962E-03
0.701E+02 -.465E+02 0.904E+03 -.923E+02 0.407E+02 -.928E+03 0.222E+02 0.588E+01 0.240E+02 -.624E-04 -.132E-03 0.182E-03
0.466E+02 -.594E+02 -.112E+03 -.577E+02 0.716E+02 0.127E+03 0.110E+02 -.121E+02 -.154E+02 0.170E-03 0.143E-03 -.376E-03
0.623E+02 0.448E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.159E+02 0.120E+02 0.140E+02 0.448E-04 0.967E-04 0.457E-03
-.323E+02 0.619E+01 -.495E+03 0.364E+02 -.218E+02 0.485E+03 -.400E+01 0.156E+02 0.105E+02 -.533E-04 0.243E-03 0.418E-03
-.556E+02 0.823E+02 0.856E+03 0.512E+02 -.111E+03 -.839E+03 0.441E+01 0.289E+02 -.166E+02 -.193E-04 0.222E-03 -.488E-04
-.600E+02 -.360E+02 0.801E+02 0.751E+02 0.480E+02 -.932E+02 -.151E+02 -.119E+02 0.130E+02 0.157E-04 0.142E-03 -.929E-04
-.508E+02 0.348E+02 0.358E+03 0.614E+02 -.466E+02 -.345E+03 -.106E+02 0.118E+02 -.133E+02 -.169E-04 0.745E-04 0.294E-03
-.106E+03 0.576E+02 -.652E+03 0.124E+03 -.657E+02 0.660E+03 -.181E+02 0.812E+01 -.780E+01 -.183E-04 -.171E-03 0.262E-03
0.469E+01 0.491E+02 0.701E+03 -.475E+01 -.641E+02 -.705E+03 0.122E+00 0.150E+02 0.388E+01 0.982E-04 0.196E-03 0.240E-03
0.440E+02 0.625E+02 -.179E+03 -.576E+02 -.767E+02 0.164E+03 0.129E+02 0.147E+02 0.172E+02 -.734E-04 0.174E-03 -.176E-03
0.110E+01 -.922E+02 0.654E+03 -.327E+01 0.113E+03 -.651E+03 0.212E+01 -.205E+02 -.390E+01 0.196E-04 0.748E-04 0.342E-03
0.254E+02 0.176E+02 -.390E+03 -.357E+02 -.113E+02 0.402E+03 0.103E+02 -.630E+01 -.124E+02 0.921E-04 0.773E-05 -.680E-04
-.361E+02 0.227E+02 0.127E+03 0.458E+02 -.301E+02 -.112E+03 -.977E+01 0.743E+01 -.144E+02 -.420E-04 0.121E-03 -.397E-04
0.363E+02 -.913E+02 -.622E+03 -.466E+02 0.905E+02 0.598E+03 0.103E+02 0.838E+00 0.242E+02 0.512E-04 0.366E-03 0.832E-03
-.231E+02 -.528E+02 0.301E+03 0.288E+02 0.659E+02 -.312E+03 -.563E+01 -.131E+02 0.114E+02 0.440E-04 0.865E-04 0.137E-03
0.909E+02 -.138E+03 -.874E+03 -.103E+03 0.152E+03 0.892E+03 0.124E+02 -.134E+02 -.180E+02 -.125E-03 0.352E-03 0.106E-02
-.130E+02 0.904E+02 -.956E+03 0.193E+02 -.953E+02 0.975E+03 -.620E+01 0.495E+01 -.186E+02 -.194E-03 0.381E-05 0.905E-03
0.123E+01 0.128E+02 -.480E+03 -.235E+02 0.746E+01 0.472E+03 0.223E+02 -.203E+02 0.781E+01 0.393E-04 -.216E-03 0.380E-03
-.770E+02 -.156E+03 -.949E+03 0.103E+03 0.149E+03 0.977E+03 -.265E+02 0.707E+01 -.280E+02 -.282E-04 -.606E-04 0.674E-03
-.897E+02 0.982E+01 -.930E+03 0.110E+03 0.217E+02 0.940E+03 -.207E+02 -.315E+02 -.102E+02 0.161E-04 0.368E-04 0.115E-02
0.969E+02 -.153E+03 -.709E+03 -.111E+03 0.175E+03 0.682E+03 0.145E+02 -.229E+02 0.271E+02 0.101E-03 0.305E-03 0.101E-02
-.220E+02 -.303E+02 -.912E+03 -.525E+01 0.394E+02 0.933E+03 0.272E+02 -.892E+01 -.210E+02 -.251E-03 0.277E-03 0.632E-03
0.960E+02 -.987E+02 -.679E+03 -.118E+03 0.116E+03 0.718E+03 0.245E+02 -.182E+02 -.371E+02 -.501E-03 0.390E-03 0.516E-03
-.120E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.139E-04 -.140E-04 -.382E-04
-.436E+02 -.177E+02 0.210E+03 0.474E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.156E-04 -.416E-04 -.506E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.531E+02 -.140E+03 -.307E+01 -.656E+01 0.131E+00 0.279E-04 0.239E-04 -.251E-04
-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.141E-04 0.227E-04 -.943E-04
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.877E-06 -.142E-04 -.154E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.793E-05 -.502E-04 -.475E-05
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.150E-04 0.148E-04 0.790E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.154E-04 0.328E-04 -.401E-04
-.348E+02 0.379E+02 -.273E+02 0.406E+02 -.408E+02 0.229E+02 -.582E+01 0.288E+01 0.433E+01 -.110E-04 -.292E-04 0.423E-04
0.460E+02 0.542E+02 -.965E+02 -.519E+02 -.588E+02 0.932E+02 0.583E+01 0.462E+01 0.336E+01 0.204E-04 -.381E-04 0.101E-03
0.476E+02 -.759E+02 -.145E+03 -.526E+02 0.825E+02 0.145E+03 0.500E+01 -.661E+01 0.525E+00 0.136E-04 -.714E-04 0.117E-03
-.261E+02 0.752E+02 -.163E+03 0.287E+02 -.829E+02 0.164E+03 -.259E+01 0.772E+01 -.558E+00 0.265E-04 -.241E-04 0.189E-03
0.306E+02 -.278E+01 -.204E+03 -.345E+02 0.228E+00 0.211E+03 0.381E+01 0.253E+01 -.696E+01 -.927E-05 0.366E-04 0.246E-03
-.867E+02 0.648E+01 -.164E+03 0.939E+02 -.703E+01 0.166E+03 -.769E+01 0.610E+00 -.234E+01 -.702E-05 0.542E-04 0.668E-04
-.505E+02 0.220E+02 -.121E+03 0.547E+02 -.243E+02 0.122E+03 -.592E+01 0.334E+01 -.467E+00 -.993E-04 0.581E-04 0.684E-04
0.325E+02 -.215E+02 -.499E+02 -.346E+02 0.215E+02 0.397E+02 0.169E+01 -.449E-02 0.889E+01 -.517E-04 0.573E-04 0.165E-03
-----------------------------------------------------------------------------------------------
-.139E+03 -.225E+02 0.995E+02 -.263E-12 -.849E-12 0.243E-11 0.139E+03 0.226E+02 -.995E+02 -.592E-03 0.291E-03 0.203E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.008210 0.077908 0.079976
3.65212 1.18156 7.18930 -0.085722 -0.053191 -0.077519
2.94768 0.85444 14.25822 -0.024232 -0.026235 -0.033825
0.98910 3.84707 3.50002 -0.006970 -0.018132 -0.030543
0.92085 3.69558 10.83033 -0.071336 0.526942 -0.594528
3.43530 3.58730 5.34971 -0.010879 0.011890 -0.081251
3.37125 3.35546 12.55819 0.014423 0.014405 0.072327
1.26609 6.12413 8.94221 -0.114535 -0.245042 0.236918
3.70954 6.05660 7.17783 -0.031040 0.002390 0.038917
3.21663 5.73930 14.47861 0.051088 -0.078983 -0.002098
1.11662 8.70475 3.42756 0.000791 -0.008978 -0.038659
0.87078 8.50959 10.85368 0.332446 -0.166909 -0.064555
3.51474 8.46827 5.34655 -0.020006 -0.030915 -0.090658
3.38162 8.17018 12.63171 0.019941 -0.032100 0.045361
6.09869 1.66134 9.05363 0.034989 -0.040393 -0.226943
8.48284 0.93746 7.21389 0.071048 -0.035003 -0.111242
7.93884 1.17901 14.44916 -0.004675 -0.008437 -0.007351
5.82459 3.56938 3.47336 0.044007 -0.008183 -0.010909
5.85726 4.11193 10.79327 -0.273218 0.852188 -0.185659
8.26296 3.36034 5.36980 0.009198 0.066372 -0.085524
8.18479 3.43330 12.55321 0.022823 0.001027 0.001250
6.17059 6.58832 9.01652 -0.060205 -0.081208 0.107369
8.54518 5.86533 7.14066 0.072413 0.015177 0.016617
7.96257 6.38089 15.22684 -0.020821 -0.002372 -0.094026
5.89578 8.44666 3.45139 0.049463 -0.008489 0.005672
5.76001 8.98597 10.84576 0.372448 -0.647030 0.547453
8.36136 8.25931 5.29831 0.011113 0.003795 -0.104641
8.21246 8.33027 12.75441 0.019880 0.023874 -0.016077
9.40271 3.75690 15.25816 0.069187 -0.017087 -0.011935
5.29536 2.11029 15.17714 -0.038319 0.019381 -0.049557
5.50645 5.02121 16.26912 -0.001642 0.019176 -0.206523
0.70693 0.14143 2.41478 -0.017043 -0.014675 0.020945
0.80354 0.27316 10.26625 -0.113545 0.000729 -0.054031
2.94701 2.33916 6.28181 0.005456 0.008686 0.034393
2.90013 1.80969 12.92854 0.000770 0.013901 -0.026518
1.51405 2.61122 2.51433 0.000840 0.037187 0.010179
1.53129 2.68814 9.71572 -0.027049 -0.172850 -0.068832
4.08418 4.76374 6.26957 0.020760 -0.069153 -0.007603
3.50859 4.24392 13.93030 0.038461 -0.089386 -0.040905
4.54227 3.00340 4.30632 0.033550 -0.020388 0.009789
4.37915 3.64663 11.25426 -0.504437 -0.679312 1.157329
2.17960 4.23687 4.54798 -0.038775 0.020111 0.018900
1.94968 3.96881 12.01862 0.008778 -0.010751 -0.009586
2.61443 0.67776 8.34077 0.029947 -0.005521 -0.016818
1.48379 0.66008 14.94533 -0.008712 0.016135 0.000741
0.14594 1.40314 7.86828 -0.038435 0.026937 -0.026395
8.74682 2.22860 15.43031 -0.016100 0.015208 0.010590
0.50429 5.06347 2.56386 -0.008884 -0.016885 0.021956
0.70026 5.12930 10.09721 -0.300629 0.186439 -0.505812
3.01379 7.22496 6.27768 -0.012940 0.051443 -0.009242
3.70162 6.70203 13.24307 0.099042 0.075090 0.064299
1.62502 7.42434 2.49227 0.003626 0.006051 0.022751
1.41301 7.57706 9.64875 -0.032102 0.137949 0.045657
4.11910 9.66193 6.27926 0.020904 -0.024904 0.023898
3.68355 9.21023 13.84650 0.004172 -0.014273 -0.021155
4.65353 7.88023 4.34164 0.016331 0.004280 0.030163
4.29534 8.47306 11.32413 0.123016 -0.050768 -0.001494
2.28489 9.10392 4.49575 -0.012828 0.025588 0.033098
1.83248 8.39922 12.16883 0.039711 -0.029937 0.004075
2.70938 5.61923 8.39061 0.069974 0.020788 -0.072952
0.28934 6.25201 7.65414 -0.016457 0.067029 -0.082849
8.92978 5.19903 15.92861 -0.058257 0.039235 0.017831
5.44646 9.61874 2.44216 0.012127 -0.010584 0.012753
5.61774 0.77526 10.33697 0.067604 -0.054046 0.253937
7.97477 1.89250 6.00260 -0.026407 0.025051 0.039261
7.65824 1.95416 13.03021 0.007908 0.020637 -0.008890
6.34807 2.30089 2.53032 -0.009362 0.025977 0.005758
6.42912 3.15709 9.60395 0.086811 -0.053228 0.200223
8.57548 4.32833 6.63677 -0.010948 -0.087925 -0.033807
9.02289 4.15587 13.72181 0.011506 0.012028 0.018522
9.51132 3.20221 4.34874 0.053464 -0.031934 0.002093
9.23204 3.17467 11.40587 1.070731 -0.337847 -1.726656
6.98899 3.94268 4.55149 -0.045824 0.013241 0.012836
6.89122 4.23681 12.04874 0.017869 0.003810 -0.006033
7.40348 0.94330 8.42361 -0.097839 0.025321 0.083917
6.50713 0.96540 15.23829 -0.027015 0.007568 -0.013161
4.96210 1.80524 7.91040 0.076713 0.018094 0.093474
3.83151 1.48610 15.49697 0.056162 0.007613 0.001039
5.40975 4.75821 2.47045 -0.008236 -0.001501 -0.009800
5.73783 5.63544 10.25661 -0.190556 0.059555 -0.330752
8.05979 6.77225 5.88408 -0.032677 0.041459 0.006272
8.20934 6.98745 13.70042 0.060581 -0.021485 0.055711
6.38818 7.16377 2.51243 0.009112 0.017127 0.012549
6.32809 8.08806 9.62085 -0.015965 0.126704 -0.048178
8.67768 9.19784 6.59030 0.011951 -0.023141 0.019690
8.64455 9.52586 13.90893 0.014790 -0.000955 -0.012371
9.60864 8.12604 4.27782 0.061654 -0.026422 0.021518
9.13650 8.06737 11.37972 -0.713607 0.440136 1.642902
7.09137 8.85605 4.48321 -0.052240 0.036905 0.000855
6.76535 8.82055 12.15882 0.026546 -0.003305 0.007220
7.57319 6.05444 8.42243 -0.023614 -0.005587 -0.002830
6.49917 5.66686 15.13974 0.053314 -0.023665 0.041921
5.07830 6.63346 7.82361 0.010856 0.022215 -0.044363
4.06317 5.73385 15.91087 0.153984 -0.077544 0.202355
5.55591 3.38147 16.14524 0.022175 0.009586 -0.059751
5.25068 2.54869 13.58055 0.021974 -0.063783 -0.003327
8.05996 7.56518 16.35440 -0.007599 -0.056851 -0.020980
1.17910 3.57892 15.80105 -0.010419 -0.026946 -0.008587
1.69306 6.24842 14.77381 0.140516 0.051542 0.084050
5.96660 5.33678 17.81747 -0.059272 0.222925 -0.052082
3.47983 6.80084 18.71740 2.032603 -1.016840 1.465506
1.01464 1.08523 2.51103 0.002871 -0.016374 -0.013113
1.95568 2.89529 1.69761 0.007187 -0.015368 -0.004580
0.94436 5.95778 2.56480 0.010507 0.012103 -0.011429
2.05618 7.67303 1.65822 -0.000222 -0.015898 0.001816
5.78160 0.81113 2.52924 0.002141 -0.015285 -0.027252
6.72430 2.56641 1.67514 0.000242 -0.011997 0.004531
5.78424 5.68039 2.53562 0.012881 0.019645 -0.010236
6.77779 7.41649 1.65929 0.004063 -0.018219 0.005684
5.99540 2.17589 13.05622 -0.004728 0.006344 -0.025668
0.79987 0.10794 14.51952 -0.029473 -0.014339 -0.007088
7.46521 8.32804 16.26222 0.007896 0.008717 0.012312
1.46839 2.64505 15.85384 0.004617 0.014179 0.004566
1.26892 5.93811 15.59183 0.003451 -0.023215 0.113822
6.90948 5.25186 18.07248 -0.472201 0.056224 -0.207112
4.37202 6.29210 18.75827 -1.688624 1.018660 0.044817
3.31927 6.79185 17.78264 -0.358995 0.051097 -1.394105
-----------------------------------------------------------------------------------
total drift: 0.091958 0.025642 0.000640
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1013069181 eV
energy without entropy= -847.1129027573 energy(sigma->0) = -847.10517220
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.501 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.604 0.922 0.470 1.996
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.966 0.489 2.078
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.516 2.117
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.117
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.224
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.942 0.466 2.027
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.439 1.939
29 0.624 0.959 0.477 2.060
30 0.627 0.973 0.490 2.089
31 0.620 0.956 0.480 2.056
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.237 2.977 0.006 4.219
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.001 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.962 0.006 4.204
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.989 0.006 4.228
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.231
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 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 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.220
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.973 0.005 4.207
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.982 0.006 4.229
93 1.231 3.007 0.005 4.242
94 1.237 2.965 0.006 4.207
95 1.232 2.989 0.005 4.226
96 1.244 2.984 0.010 4.239
97 1.244 2.954 0.011 4.209
98 1.245 2.958 0.011 4.214
99 1.244 2.960 0.011 4.215
100 1.237 2.960 0.010 4.206
101 1.253 2.918 0.015 4.186
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 0.152 0.006 0.000 0.158
115 0.148 0.005 0.000 0.154
116 0.141 0.004 0.000 0.146
117 0.165 0.006 0.000 0.172
--------------------------------------------------
tot 108.12 239.27 16.10 363.49
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1066.938
User time (sec): 877.864
System time (sec): 189.074
Elapsed time (sec): 1069.464
Maximum memory used (kb): 941808.
Average memory used (kb): N/A
Minor page faults: 314450
Major page faults: 0
Voluntary context switches: 23816