iterations/neb0_image01_iter2_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 2025.06.30 19:49:41
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- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.327 0.589 0.617- 39 1.62 99 1.63 51 1.64 94 1.65
11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.839 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 0.816 0.654 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 0.385 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.544 0.218 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.568 0.514 0.696- 100 1.57 92 1.62 95 1.63 94 1.76
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 0.297 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 0.435 0.594- 10 1.62 7 1.64
40 0.466 0.308 0.184- 6 1.63 18 1.63
41 0.449 0.374 0.480- 19 1.62 7 1.67
42 0.224 0.435 0.194- 6 1.63 4 1.63
43 0.200 0.407 0.513- 5 1.60 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.153 0.067 0.638- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.898 0.228 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 0.915 0.533 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 0.100 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.394 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 0.843 0.717 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.887 0.977 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 0.695 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.666 0.582 0.647- 31 1.62 24 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.411 0.592 0.678- 10 1.65 31 1.76
95 0.571 0.348 0.689- 30 1.62 31 1.63
96 0.539 0.261 0.580- 110 0.98 30 1.65
97 0.827 0.776 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.675- 113 0.98 29 1.62
99 0.171 0.641 0.630- 114 0.97 10 1.63
100 0.613 0.548 0.759- 115 0.94 31 1.57
101 0.362 0.696 0.800- 116 0.92 117 1.07
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 0.854 0.694- 97 0.97
113 0.151 0.272 0.677- 98 0.98
114 0.131 0.609 0.666- 99 0.97
115 0.703 0.541 0.773- 100 0.94
116 0.445 0.650 0.805- 101 0.92
117 0.326 0.703 0.757- 101 1.07
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
0.302688920 0.087729710 0.608638630
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346066320 0.344138710 0.536026430
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.327337300 0.589072750 0.617039560
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347167160 0.838576380 0.539154010
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814700010 0.120866630 0.616804410
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840147240 0.352259550 0.535896520
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.816440490 0.654462840 0.649844050
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.842914500 0.854643780 0.544497970
0.964827310 0.385472150 0.651386290
0.543721100 0.217732910 0.647895700
0.568478530 0.514143420 0.695606730
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.296937560 0.185904960 0.551928530
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360372710 0.435414760 0.594483030
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200377180 0.407404460 0.512884100
0.268303470 0.069554680 0.356021960
0.152589110 0.067270550 0.637959540
0.014977020 0.143995640 0.335854020
0.897890170 0.228365190 0.658680480
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.379879480 0.687925910 0.564904900
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.378215520 0.945229230 0.591028000
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188319080 0.861759580 0.519348700
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.915100540 0.533250780 0.679646440
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786067660 0.200511900 0.556239360
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926368790 0.426253600 0.585757430
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707343300 0.434546790 0.514289240
0.759774050 0.096805540 0.359557990
0.667565970 0.099725210 0.650411560
0.509230030 0.185260820 0.337651730
0.393646520 0.153206520 0.661407510
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.842834210 0.716698570 0.584907670
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887189300 0.977358110 0.593708090
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694569270 0.905049090 0.518965170
0.777189760 0.621330640 0.359507640
0.666311650 0.582044120 0.647256360
0.521155360 0.680751250 0.333947090
0.411313290 0.591883950 0.678170930
0.571100700 0.347975320 0.689261180
0.538748720 0.260801830 0.579657350
0.826686080 0.775881700 0.697958800
0.120829520 0.367379430 0.674574970
0.171393320 0.641253580 0.630387330
0.612835840 0.547927200 0.758628840
0.362402170 0.695878260 0.799668960
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
0.615018550 0.222828320 0.557173210
0.082195440 0.010678440 0.619818100
0.765810870 0.854272350 0.693972240
0.150784810 0.271693540 0.676872110
0.131344680 0.608821970 0.665980200
0.702992510 0.541124360 0.772590920
0.444633790 0.650381540 0.805034270
0.325526920 0.703484870 0.756676380
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
0.30268892 0.08772971 0.60863863
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34606632 0.34413871 0.53602643
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.32733730 0.58907275 0.61703956
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34716716 0.83857638 0.53915401
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81470001 0.12086663 0.61680441
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84014724 0.35225955 0.53589652
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81644049 0.65446284 0.64984405
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84291450 0.85464378 0.54449797
0.96482731 0.38547215 0.65138629
0.54372110 0.21773291 0.64789570
0.56847853 0.51414342 0.69560673
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29693756 0.18590496 0.55192853
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36037271 0.43541476 0.59448303
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20037718 0.40740446 0.51288410
0.26830347 0.06955468 0.35602196
0.15258911 0.06727055 0.63795954
0.01497702 0.14399564 0.33585402
0.89789017 0.22836519 0.65868048
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.37987948 0.68792591 0.56490490
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37821552 0.94522923 0.59102800
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18831908 0.86175958 0.51934870
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91510054 0.53325078 0.67964644
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78606766 0.20051190 0.55623936
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92636879 0.42625360 0.58575743
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70734330 0.43454679 0.51428924
0.75977405 0.09680554 0.35955799
0.66756597 0.09972521 0.65041156
0.50923003 0.18526082 0.33765173
0.39364652 0.15320652 0.66140751
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84283421 0.71669857 0.58490767
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88718930 0.97735811 0.59370809
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69456927 0.90504909 0.51896517
0.77718976 0.62133064 0.35950764
0.66631165 0.58204412 0.64725636
0.52115536 0.68075125 0.33394709
0.41131329 0.59188395 0.67817093
0.57110070 0.34797532 0.68926118
0.53874872 0.26080183 0.57965735
0.82668608 0.77588170 0.69795880
0.12082952 0.36737943 0.67457497
0.17139332 0.64125358 0.63038733
0.61283584 0.54792720 0.75862884
0.36240217 0.69587826 0.79966896
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
0.61501855 0.22282832 0.55717321
0.08219544 0.01067844 0.61981810
0.76581087 0.85427235 0.69397224
0.15078481 0.27169354 0.67687211
0.13134468 0.60882197 0.66598020
0.70299251 0.54112436 0.77259092
0.44463379 0.65038154 0.80503427
0.32552692 0.70348487 0.75667638
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94949770 0.85486637 14.25899106
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37218096 3.35339771 12.55785567
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.18967940 5.74011338 14.45580536
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38290790 8.17135659 12.63112762
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93869760 1.17776312 14.45029634
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18666355 3.43252978 12.55481218
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.95565740 6.37729534 15.22433845
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21362862 8.32792248 12.75632420
9.40158605 3.75616398 15.26046956
5.29819239 2.12165915 15.17869313
5.53943671 5.00997801 16.29645188
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.89345460 1.81151742 12.93040498
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51158701 4.24282075 13.92735819
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95253936 3.96987943 12.01568457
2.61443487 0.67776306 8.34076855
1.48687712 0.65550577 14.94591196
0.14594088 1.40313959 7.86828051
8.74932914 2.22526349 15.43135551
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.70166721 6.70337020 13.23441123
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68545306 9.21061609 13.84641486
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83504138 8.39726111 12.16713515
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.91703249 5.19616624 15.92253931
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.65969482 1.95385212 13.03139773
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02683393 4.15355148 13.72293763
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89257947 4.23436298 12.04860374
7.40348147 0.94330416 8.42360953
6.50497643 0.97175436 15.23763390
4.96210037 1.80524071 7.91039668
3.83581766 1.49289336 15.49524349
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.21284625 6.98374021 13.70302972
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64505644 9.52369018 13.90920315
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76810523 8.81908795 12.15814993
7.57318572 6.05444458 8.42242995
6.49275394 5.67162416 15.16371488
5.07830460 6.63345802 7.82360556
4.00796832 5.76750661 15.88797153
5.56498797 3.39078287 16.14779036
5.24973993 2.54133649 13.58002691
8.05549370 7.56043957 16.35155542
1.17740151 3.57986273 15.80372653
1.67011136 6.24858008 14.76851264
5.97166853 5.33917797 17.77291370
3.53136271 6.78086045 18.73438850
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
5.99293756 2.17131046 13.05327567
0.80093867 0.10405414 14.52090011
7.46230618 8.32430315 16.25815957
1.46929544 2.64746880 15.85754319
1.27986459 5.93255610 15.60237101
6.85018398 5.27288892 18.10001284
4.33265393 6.33752585 18.86008527
3.17203848 6.85498169 17.72717209
--------------------------------------------------------------------------------------------------------
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 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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 1346
Maximum index for augmentation-charges 1356 (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) : 0.4230159E+04 (-0.2386351E+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 = 45841.34127229
-Hartree energ DENC = -75945.68768273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.69367188
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01723213
eigenvalues EBANDS = -1938.23098182
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.15896391 eV
energy without entropy = 4230.17619603 energy(sigma->0) = 4230.16470795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4660645E+04 (-0.4557520E+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 = 45841.34127229
-Hartree energ DENC = -75945.68768273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.69367188
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01485657
eigenvalues EBANDS = -6598.90836577
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.48633135 eV
energy without entropy = -430.50118792 energy(sigma->0) = -430.49128354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5127022E+03 (-0.5104904E+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 = 45841.34127229
-Hartree energ DENC = -75945.68768273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.69367188
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01162187
eigenvalues EBANDS = -7111.60735538
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.18855566 eV
energy without entropy = -943.20017753 energy(sigma->0) = -943.19242962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1220794E+02 (-0.1216348E+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 = 45841.34127229
-Hartree energ DENC = -75945.68768273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.69367188
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01161331
eigenvalues EBANDS = -7123.81528813
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.39649697 eV
energy without entropy = -955.40811028 energy(sigma->0) = -955.40036808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3955939E+00 (-0.3950717E+00)
number of electron 559.9999710 magnetization
augmentation part 51.9156296 magnetization
Broyden mixing:
rms(total) = 0.81348E+01 rms(broyden)= 0.81291E+01
rms(prec ) = 0.84470E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.34127229
-Hartree energ DENC = -75945.68768273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.69367188
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01161245
eigenvalues EBANDS = -7124.21088120
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.79209090 eV
energy without entropy = -955.80370335 energy(sigma->0) = -955.79596172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1084114E+03 (-0.4722455E+02)
number of electron 559.9999754 magnetization
augmentation part 42.2636296 magnetization
Broyden mixing:
rms(total) = 0.37690E+01 rms(broyden)= 0.37667E+01
rms(prec ) = 0.38019E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
1.1343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.34127229
-Hartree energ DENC = -77255.60320957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.76768560
PAW double counting = 45940.08845673 -45543.52141257
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5766.18222455
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.38066527 eV
energy without entropy = -847.39226108 energy(sigma->0) = -847.38453054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4914788E+00 (-0.1441312E+01)
number of electron 559.9999754 magnetization
augmentation part 41.5833230 magnetization
Broyden mixing:
rms(total) = 0.14632E+01 rms(broyden)= 0.14629E+01
rms(prec ) = 0.14914E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
1.2780 1.2780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.34127229
-Hartree energ DENC = -77466.45931254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.91530533
PAW double counting = 65630.69899640 -65233.82816679
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5566.28604799
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88918645 eV
energy without entropy = -846.90078229 energy(sigma->0) = -846.89305173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3462956E+00 (-0.9520171E-01)
number of electron 559.9999753 magnetization
augmentation part 41.7940205 magnetization
Broyden mixing:
rms(total) = 0.59574E+00 rms(broyden)= 0.59573E+00
rms(prec ) = 0.61327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5591
1.0863 1.0863 2.5047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.34127229
-Hartree energ DENC = -77566.28566776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.89412296
PAW double counting = 75679.62859235 -75282.82649089
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5470.02348663
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54289086 eV
energy without entropy = -846.55448670 energy(sigma->0) = -846.54675614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.5123896E-01 (-0.4245478E-01)
number of electron 559.9999753 magnetization
augmentation part 41.7208190 magnetization
Broyden mixing:
rms(total) = 0.87669E-01 rms(broyden)= 0.87624E-01
rms(prec ) = 0.98629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4977
2.5211 1.0357 1.0357 1.3983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.34127229
-Hartree energ DENC = -77693.74220914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.81073645
PAW double counting = 83574.13600004 -83177.91519398
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5347.85102439
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49165190 eV
energy without entropy = -846.50324773 energy(sigma->0) = -846.49551717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4623727E-02 (-0.7159179E-02)
number of electron 559.9999753 magnetization
augmentation part 41.6790742 magnetization
Broyden mixing:
rms(total) = 0.59058E-01 rms(broyden)= 0.59029E-01
rms(prec ) = 0.67943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3855
2.5512 1.6563 1.0255 1.0255 0.6692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.34127229
-Hartree energ DENC = -77717.74787618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35444373
PAW double counting = 83115.06989718 -82718.81185624
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5324.43092323
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49627562 eV
energy without entropy = -846.50787146 energy(sigma->0) = -846.50014090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1257812E-02 (-0.7047225E-03)
number of electron 559.9999753 magnetization
augmentation part 41.6915993 magnetization
Broyden mixing:
rms(total) = 0.32909E-01 rms(broyden)= 0.32905E-01
rms(prec ) = 0.42513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.5118 2.2431 1.0254 1.0254 1.0155 1.0155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.34127229
-Hartree energ DENC = -77729.55487037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46553209
PAW double counting = 82899.06056608 -82502.71853425
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5312.81775048
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49501781 eV
energy without entropy = -846.50661365 energy(sigma->0) = -846.49888309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1020694E-03 (-0.6751342E-03)
number of electron 559.9999753 magnetization
augmentation part 41.6921405 magnetization
Broyden mixing:
rms(total) = 0.11828E-01 rms(broyden)= 0.11817E-01
rms(prec ) = 0.21677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5179
2.9970 2.5162 1.1564 1.1564 0.9123 0.9433 0.9433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.34127229
-Hartree energ DENC = -77747.48868834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61067005
PAW double counting = 82590.28289975 -82193.87325638
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5295.09678408
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49511988 eV
energy without entropy = -846.50671572 energy(sigma->0) = -846.49898516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2784177E-02 (-0.4794916E-03)
number of electron 559.9999753 magnetization
augmentation part 41.6969896 magnetization
Broyden mixing:
rms(total) = 0.13431E-01 rms(broyden)= 0.13424E-01
rms(prec ) = 0.17763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5217
3.1503 2.5438 1.1731 1.1731 1.1685 1.1685 0.8982 0.8982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.34127229
-Hartree energ DENC = -77762.08636097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69122352
PAW double counting = 82488.17465190 -82091.71409410
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5280.63336353
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49790406 eV
energy without entropy = -846.50949990 energy(sigma->0) = -846.50176934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4095065E-02 (-0.3217322E-03)
number of electron 559.9999753 magnetization
augmentation part 41.6961040 magnetization
Broyden mixing:
rms(total) = 0.91004E-02 rms(broyden)= 0.90905E-02
rms(prec ) = 0.12042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5941
3.4421 2.4835 1.9781 1.2260 1.2260 0.8922 1.0524 1.0233 1.0233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.34127229
-Hartree energ DENC = -77770.32051957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71741997
PAW double counting = 82545.99827961 -82149.54123586
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5272.42598239
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50199912 eV
energy without entropy = -846.51359496 energy(sigma->0) = -846.50586440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4580268E-02 (-0.1383441E-03)
number of electron 559.9999753 magnetization
augmentation part 41.6935582 magnetization
Broyden mixing:
rms(total) = 0.44399E-02 rms(broyden)= 0.44333E-02
rms(prec ) = 0.61224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7242
4.8382 2.7580 2.4592 1.1070 1.1070 1.0918 1.0918 0.8990 0.9452 0.9452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.34127229
-Hartree energ DENC = -77778.85656086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75491083
PAW double counting = 82629.57635728 -82233.12845332
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5263.92287244
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50657939 eV
energy without entropy = -846.51817523 energy(sigma->0) = -846.51044467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2269757E-02 (-0.3689389E-04)
number of electron 559.9999753 magnetization
augmentation part 41.6928996 magnetization
Broyden mixing:
rms(total) = 0.38724E-02 rms(broyden)= 0.38712E-02
rms(prec ) = 0.45493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7416
5.4075 2.8270 2.4660 1.0878 1.0878 1.2535 1.1451 1.0529 1.0529 0.8886
0.8886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.34127229
-Hartree energ DENC = -77783.23820005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75611232
PAW double counting = 82647.12981367 -82250.68478586
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5259.54182835
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50884915 eV
energy without entropy = -846.52044499 energy(sigma->0) = -846.51271443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1065235E-02 (-0.3304487E-04)
number of electron 559.9999753 magnetization
augmentation part 41.6933830 magnetization
Broyden mixing:
rms(total) = 0.28860E-02 rms(broyden)= 0.28831E-02
rms(prec ) = 0.33469E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7135
5.6745 2.8399 2.4399 1.3533 1.2168 1.2168 1.0008 1.0008 1.0519 1.0519
0.8579 0.8579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.34127229
-Hartree energ DENC = -77784.39770227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75116760
PAW double counting = 82636.04301228 -82239.59806627
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5258.37836485
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50991438 eV
energy without entropy = -846.52151022 energy(sigma->0) = -846.51377966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.7364015E-03 (-0.4095835E-05)
number of electron 559.9999753 magnetization
augmentation part 41.6934758 magnetization
Broyden mixing:
rms(total) = 0.14663E-02 rms(broyden)= 0.14659E-02
rms(prec ) = 0.18338E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8547
6.7366 3.2007 2.4854 2.4854 1.1910 1.1910 1.0533 1.0533 0.8751 0.9636
0.9636 0.9564 0.9564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.34127229
-Hartree energ DENC = -77785.05017602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74914667
PAW double counting = 82625.07895913 -82228.63506561
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5257.72355408
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51065078 eV
energy without entropy = -846.52224662 energy(sigma->0) = -846.51451606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.5794894E-03 (-0.4531597E-05)
number of electron 559.9999753 magnetization
augmentation part 41.6936212 magnetization
Broyden mixing:
rms(total) = 0.73689E-03 rms(broyden)= 0.73597E-03
rms(prec ) = 0.89121E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8644
7.2524 3.3777 2.5520 2.5520 0.9792 0.9792 1.2174 1.2174 1.0892 1.0892
1.0233 1.0233 0.8746 0.8746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.34127229
-Hartree energ DENC = -77785.76723350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74766728
PAW double counting = 82619.79409481 -82223.35094749
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5257.00485049
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51123027 eV
energy without entropy = -846.52282611 energy(sigma->0) = -846.51509555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.1050590E-03 (-0.2947065E-05)
number of electron 559.9999753 magnetization
augmentation part 41.6935385 magnetization
Broyden mixing:
rms(total) = 0.66674E-03 rms(broyden)= 0.66562E-03
rms(prec ) = 0.74859E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8225
7.4728 3.5510 2.7980 2.4743 1.2092 1.2092 0.9684 0.9684 1.1506 1.1506
0.9465 0.9465 0.9247 0.7840 0.7840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.34127229
-Hartree energ DENC = -77785.88649008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74883289
PAW double counting = 82620.42112914 -82223.97724597
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5256.88760043
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51133533 eV
energy without entropy = -846.52293117 energy(sigma->0) = -846.51520061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3850395E-04 (-0.3000796E-06)
number of electron 559.9999753 magnetization
augmentation part 41.6936447 magnetization
Broyden mixing:
rms(total) = 0.56572E-03 rms(broyden)= 0.56569E-03
rms(prec ) = 0.61867E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8245
7.5536 3.7370 2.7632 2.4320 1.5823 0.9723 0.9723 1.1912 1.1912 1.0325
1.0325 0.8936 0.9208 0.9208 0.9985 0.9985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.34127229
-Hartree energ DENC = -77785.92194088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74872646
PAW double counting = 82620.34240163 -82223.89765121
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5256.85294896
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51137384 eV
energy without entropy = -846.52296968 energy(sigma->0) = -846.51523912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2301294E-04 (-0.2060414E-06)
number of electron 559.9999753 magnetization
augmentation part 41.6936772 magnetization
Broyden mixing:
rms(total) = 0.26206E-03 rms(broyden)= 0.26195E-03
rms(prec ) = 0.30377E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9087
7.8301 4.6847 2.9264 2.5080 2.2756 0.9813 0.9813 1.2050 1.2050 1.0024
1.0024 1.0412 1.0412 1.0200 1.0200 0.8616 0.8616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.34127229
-Hartree energ DENC = -77785.94951086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74917246
PAW double counting = 82622.80594924 -82226.36071888
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5256.82632794
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51139685 eV
energy without entropy = -846.52299269 energy(sigma->0) = -846.51526213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1298052E-04 (-0.1658327E-06)
number of electron 559.9999753 magnetization
augmentation part 41.6936244 magnetization
Broyden mixing:
rms(total) = 0.10472E-03 rms(broyden)= 0.10454E-03
rms(prec ) = 0.12801E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8959
7.8896 4.7517 2.9007 2.4840 2.4840 0.9813 0.9813 1.1079 1.1079 1.2556
1.2556 1.2746 1.0015 1.0015 0.9799 0.8879 0.8902 0.8902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.34127229
-Hartree energ DENC = -77786.00481050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75031262
PAW double counting = 82623.48964660 -82227.04407216
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5256.77252551
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51140983 eV
energy without entropy = -846.52300567 energy(sigma->0) = -846.51527511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2696797E-05 (-0.7436403E-07)
number of electron 559.9999753 magnetization
augmentation part 41.6936244 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.34127229
-Hartree energ DENC = -77786.03203456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75053825
PAW double counting = 82623.66374098 -82227.21835329
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5256.74534303
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51141253 eV
energy without entropy = -846.52300837 energy(sigma->0) = -846.51527781
--------------------------------------------------------------------------------------------------------
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 -90.2623 2 -90.2713 3 -90.1969 4 -89.9490 5 -89.9999
6 -90.2042 7 -90.3282 8 -90.1342 9 -90.2109 10 -89.9319
11 -89.9200 12 -90.3778 13 -90.1910 14 -90.2653 15 -90.4192
16 -90.2519 17 -91.1563 18 -89.9668 19 -90.3488 20 -90.1756
21 -90.4225 22 -90.2024 23 -90.1423 24 -90.6045 25 -89.9441
26 -90.5362 27 -90.1693 28 -91.1591 29 -90.7425 30 -90.7065
31 -90.5726 32 -75.4403 33 -76.2585 34 -76.1284 35 -75.9423
36 -76.4569 37 -76.0705 38 -76.1199 39 -75.7858 40 -76.0520
41 -76.1744 42 -76.0584 43 -75.6330 44 -76.1592 45 -76.2612
46 -76.1599 47 -76.7219 48 -75.4701 49 -75.9118 50 -76.0787
51 -76.0725 52 -76.4215 53 -76.1608 54 -76.1367 55 -76.1583
56 -76.0386 57 -76.2893 58 -76.0375 59 -76.2989 60 -76.0793
61 -76.0351 62 -76.4825 63 -75.4739 64 -76.4746 65 -76.1114
66 -76.8924 67 -76.5142 68 -76.3858 69 -76.0922 70 -76.5447
71 -76.0612 72 -76.3181 73 -76.0466 74 -76.4992 75 -76.2386
76 -76.7585 77 -76.2576 78 -76.3569 79 -75.5024 80 -76.0659
81 -76.0662 82 -76.4775 83 -76.4961 84 -76.1999 85 -76.1356
86 -76.9072 87 -76.0364 88 -76.4786 89 -76.0284 90 -76.4391
91 -76.1426 92 -76.2660 93 -76.1547 94 -75.7639 95 -76.7004
96 -76.5709 97 -76.2603 98 -76.3507 99 -75.9548 100 -76.7779
101 -74.7443 102 -38.9285 103 -40.6696 104 -38.9644 105 -40.6182
106 -38.9477 107 -40.7241 108 -38.9783 109 -40.7030 110 -40.4725
111 -40.2755 112 -40.5342 113 -40.2512 114 -40.1166 115 -41.4371
116 -39.5708 117 -38.0531
E-fermi : -1.2470 XC(G=0): -6.1532 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4099 2.00000
2 -21.8781 2.00000
3 -21.8304 2.00000
4 -21.7925 2.00000
5 -21.6323 2.00000
6 -21.5889 2.00000
7 -21.5149 2.00000
8 -21.4617 2.00000
9 -21.4428 2.00000
10 -21.3883 2.00000
11 -21.3817 2.00000
12 -21.3439 2.00000
13 -21.3026 2.00000
14 -21.2591 2.00000
15 -21.1073 2.00000
16 -21.0913 2.00000
17 -21.0596 2.00000
18 -21.0361 2.00000
19 -21.0037 2.00000
20 -20.9759 2.00000
21 -20.9282 2.00000
22 -20.8611 2.00000
23 -20.8556 2.00000
24 -20.8029 2.00000
25 -20.7779 2.00000
26 -20.7035 2.00000
27 -20.5987 2.00000
28 -20.5422 2.00000
29 -20.5182 2.00000
30 -20.4926 2.00000
31 -20.4643 2.00000
32 -20.3947 2.00000
33 -20.3597 2.00000
34 -20.3299 2.00000
35 -20.3251 2.00000
36 -20.2966 2.00000
37 -20.2651 2.00000
38 -20.2087 2.00000
39 -20.1453 2.00000
40 -20.1279 2.00000
41 -20.1210 2.00000
42 -20.0931 2.00000
43 -20.0781 2.00000
44 -20.0276 2.00000
45 -20.0015 2.00000
46 -19.9687 2.00000
47 -19.9384 2.00000
48 -19.9206 2.00000
49 -19.9181 2.00000
50 -19.8881 2.00000
51 -19.8690 2.00000
52 -19.8511 2.00000
53 -19.8238 2.00000
54 -19.8098 2.00000
55 -19.7918 2.00000
56 -19.7849 2.00000
57 -19.7628 2.00000
58 -19.7343 2.00000
59 -19.7103 2.00000
60 -19.6918 2.00000
61 -19.6783 2.00000
62 -19.6721 2.00000
63 -19.6678 2.00000
64 -19.6521 2.00000
65 -19.6487 2.00000
66 -19.5803 2.00000
67 -19.5477 2.00000
68 -19.4851 2.00000
69 -19.3112 2.00000
70 -19.1569 2.00000
71 -11.6759 2.00000
72 -11.2613 2.00000
73 -11.1648 2.00000
74 -11.0227 2.00000
75 -10.9060 2.00000
76 -10.8732 2.00000
77 -10.8401 2.00000
78 -10.7592 2.00000
79 -10.7505 2.00000
80 -10.6668 2.00000
81 -10.4671 2.00000
82 -10.1033 2.00000
83 -10.0030 2.00000
84 -9.9941 2.00000
85 -9.9700 2.00000
86 -9.9187 2.00000
87 -9.8944 2.00000
88 -9.8308 2.00000
89 -9.7991 2.00000
90 -9.6724 2.00000
91 -9.6422 2.00000
92 -9.6283 2.00000
93 -9.1144 2.00000
94 -9.0230 2.00000
95 -9.0003 2.00000
96 -8.9369 2.00000
97 -8.8476 2.00000
98 -8.8223 2.00000
99 -8.7871 2.00000
100 -8.7475 2.00000
101 -8.7053 2.00000
102 -8.6458 2.00000
103 -8.5839 2.00000
104 -8.4712 2.00000
105 -8.4336 2.00000
106 -8.3527 2.00000
107 -8.2574 2.00000
108 -8.1422 2.00000
109 -8.1312 2.00000
110 -8.0990 2.00000
111 -8.0783 2.00000
112 -8.0357 2.00000
113 -7.9959 2.00000
114 -7.9833 2.00000
115 -7.9418 2.00000
116 -7.9253 2.00000
117 -7.9178 2.00000
118 -7.8852 2.00000
119 -7.8824 2.00000
120 -7.8607 2.00000
121 -7.8357 2.00000
122 -7.7859 2.00000
123 -7.7634 2.00000
124 -7.7457 2.00000
125 -7.7010 2.00000
126 -7.6758 2.00000
127 -7.6637 2.00000
128 -7.6397 2.00000
129 -7.5848 2.00000
130 -7.5612 2.00000
131 -7.5248 2.00000
132 -7.4751 2.00000
133 -7.4501 2.00000
134 -7.4318 2.00000
135 -7.4069 2.00000
136 -7.3174 2.00000
137 -7.2658 2.00000
138 -7.2602 2.00000
139 -7.1682 2.00000
140 -7.0619 2.00000
141 -6.9048 2.00000
142 -6.6273 2.00000
143 -6.1887 2.00000
144 -5.9986 2.00000
145 -5.9301 2.00000
146 -5.7651 2.00000
147 -5.7510 2.00000
148 -5.6790 2.00000
149 -5.6672 2.00000
150 -5.6310 2.00000
151 -5.5761 2.00000
152 -5.5641 2.00000
153 -5.5197 2.00000
154 -5.4753 2.00000
155 -5.4612 2.00000
156 -5.4215 2.00000
157 -5.4100 2.00000
158 -5.4040 2.00000
159 -5.3752 2.00000
160 -5.3682 2.00000
161 -5.3381 2.00000
162 -5.3178 2.00000
163 -5.2993 2.00000
164 -5.2665 2.00000
165 -5.2188 2.00000
166 -5.1975 2.00000
167 -5.1659 2.00000
168 -5.1020 2.00000
169 -5.0576 2.00000
170 -5.0484 2.00000
171 -5.0195 2.00000
172 -4.9955 2.00000
173 -4.9776 2.00000
174 -4.9559 2.00000
175 -4.9365 2.00000
176 -4.9179 2.00000
177 -4.8970 2.00000
178 -4.8693 2.00000
179 -4.8282 2.00000
180 -4.8153 2.00000
181 -4.8077 2.00000
182 -4.7948 2.00000
183 -4.7640 2.00000
184 -4.7618 2.00000
185 -4.7023 2.00000
186 -4.6796 2.00000
187 -4.6628 2.00000
188 -4.6578 2.00000
189 -4.6436 2.00000
190 -4.6262 2.00000
191 -4.5946 2.00000
192 -4.5865 2.00000
193 -4.5448 2.00000
194 -4.5306 2.00000
195 -4.5135 2.00000
196 -4.4919 2.00000
197 -4.4749 2.00000
198 -4.4264 2.00000
199 -4.4074 2.00000
200 -4.3815 2.00000
201 -4.3572 2.00000
202 -4.3459 2.00000
203 -4.3187 2.00000
204 -4.2868 2.00000
205 -4.2667 2.00000
206 -4.2529 2.00000
207 -4.2393 2.00000
208 -4.2069 2.00000
209 -4.1908 2.00000
210 -4.1758 2.00000
211 -4.1366 2.00000
212 -4.1272 2.00000
213 -4.0958 2.00000
214 -4.0723 2.00000
215 -4.0408 2.00000
216 -3.9946 2.00000
217 -3.9760 2.00000
218 -3.9472 2.00000
219 -3.9185 2.00000
220 -3.8964 2.00000
221 -3.8845 2.00000
222 -3.8667 2.00000
223 -3.8454 2.00000
224 -3.8017 2.00000
225 -3.7775 2.00000
226 -3.7506 2.00000
227 -3.7471 2.00000
228 -3.7276 2.00000
229 -3.7164 2.00000
230 -3.6929 2.00000
231 -3.6781 2.00000
232 -3.6640 2.00000
233 -3.6241 2.00000
234 -3.6031 2.00000
235 -3.5760 2.00000
236 -3.5650 2.00000
237 -3.5301 2.00000
238 -3.5127 2.00000
239 -3.4884 2.00000
240 -3.4820 2.00000
241 -3.4743 2.00000
242 -3.4495 2.00000
243 -3.4026 2.00000
244 -3.3713 2.00000
245 -3.3563 2.00000
246 -3.3380 2.00000
247 -3.3206 2.00000
248 -3.3092 2.00000
249 -3.2912 2.00000
250 -3.2469 2.00000
251 -3.2235 2.00000
252 -3.1967 2.00000
253 -3.1854 2.00000
254 -3.1596 2.00000
255 -3.1229 2.00000
256 -3.1130 2.00000
257 -3.0979 2.00000
258 -3.0742 2.00000
259 -3.0549 2.00000
260 -3.0337 2.00000
261 -3.0299 2.00000
262 -2.9997 2.00000
263 -2.9879 2.00000
264 -2.9569 2.00000
265 -2.9477 2.00000
266 -2.9226 2.00000
267 -2.8515 2.00000
268 -2.8289 2.00000
269 -2.8071 2.00000
270 -2.7734 2.00000
271 -2.7471 2.00000
272 -2.6994 2.00000
273 -2.6582 2.00000
274 -2.6260 2.00000
275 -2.5613 2.00000
276 -2.5416 2.00000
277 -2.4968 2.00000
278 -2.4218 2.00000
279 -2.3973 2.00000
280 -1.4153 1.99993
281 2.5750 -0.00000
282 3.1324 -0.00000
283 3.6230 -0.00000
284 3.9920 -0.00000
285 4.3988 0.00000
286 4.4447 0.00000
287 4.4717 0.00000
288 4.5827 0.00000
289 4.6267 0.00000
290 4.7792 0.00000
291 4.8589 0.00000
292 5.0121 0.00000
293 5.1619 0.00000
294 5.2118 0.00000
295 5.2542 0.00000
296 5.2855 0.00000
297 5.3316 0.00000
298 5.3906 0.00000
299 5.4367 0.00000
300 5.4928 0.00000
301 5.5658 0.00000
302 5.6632 0.00000
303 5.6993 0.00000
304 5.7614 0.00000
305 5.8546 0.00000
306 5.9130 0.00000
307 5.9824 0.00000
308 6.0151 0.00000
309 6.0862 0.00000
310 6.1157 0.00000
311 6.2022 0.00000
312 6.2356 0.00000
313 6.2567 0.00000
314 6.2964 0.00000
315 6.3561 0.00000
316 6.3743 0.00000
317 6.3887 0.00000
318 6.4351 0.00000
319 6.4574 0.00000
320 6.5037 0.00000
321 6.5570 0.00000
322 6.5650 0.00000
323 6.5929 0.00000
324 6.5992 0.00000
325 6.6529 0.00000
326 6.6604 0.00000
327 6.6906 0.00000
328 6.7672 0.00000
329 6.7753 0.00000
330 6.8200 0.00000
331 6.8347 0.00000
332 6.8692 0.00000
333 6.8788 0.00000
334 6.8986 0.00000
335 6.9200 0.00000
336 6.9347 0.00000
337 7.0044 0.00000
338 7.0532 0.00000
339 7.0789 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.3938 2.00000
2 -21.9209 2.00000
3 -21.8204 2.00000
4 -21.7555 2.00000
5 -21.6563 2.00000
6 -21.5518 2.00000
7 -21.5342 2.00000
8 -21.5040 2.00000
9 -21.4059 2.00000
10 -21.3623 2.00000
11 -21.3336 2.00000
12 -21.2996 2.00000
13 -21.2856 2.00000
14 -21.2667 2.00000
15 -21.2536 2.00000
16 -21.2058 2.00000
17 -21.1809 2.00000
18 -21.1025 2.00000
19 -21.0170 2.00000
20 -20.9182 2.00000
21 -20.8236 2.00000
22 -20.8229 2.00000
23 -20.8100 2.00000
24 -20.7776 2.00000
25 -20.6733 2.00000
26 -20.6450 2.00000
27 -20.6074 2.00000
28 -20.5781 2.00000
29 -20.5646 2.00000
30 -20.5277 2.00000
31 -20.4400 2.00000
32 -20.4008 2.00000
33 -20.3724 2.00000
34 -20.3208 2.00000
35 -20.2736 2.00000
36 -20.2649 2.00000
37 -20.2334 2.00000
38 -20.1976 2.00000
39 -20.1932 2.00000
40 -20.1639 2.00000
41 -20.0987 2.00000
42 -20.0635 2.00000
43 -20.0308 2.00000
44 -19.9974 2.00000
45 -19.9900 2.00000
46 -19.9631 2.00000
47 -19.9512 2.00000
48 -19.9399 2.00000
49 -19.9329 2.00000
50 -19.9067 2.00000
51 -19.8812 2.00000
52 -19.8521 2.00000
53 -19.8412 2.00000
54 -19.8164 2.00000
55 -19.7950 2.00000
56 -19.7841 2.00000
57 -19.7564 2.00000
58 -19.7442 2.00000
59 -19.7303 2.00000
60 -19.7179 2.00000
61 -19.7062 2.00000
62 -19.6777 2.00000
63 -19.6701 2.00000
64 -19.6675 2.00000
65 -19.6462 2.00000
66 -19.5713 2.00000
67 -19.5458 2.00000
68 -19.4885 2.00000
69 -19.3125 2.00000
70 -19.1573 2.00000
71 -11.4654 2.00000
72 -11.3338 2.00000
73 -11.1942 2.00000
74 -11.1132 2.00000
75 -10.9474 2.00000
76 -10.9121 2.00000
77 -10.6694 2.00000
78 -10.6300 2.00000
79 -10.5745 2.00000
80 -10.5235 2.00000
81 -10.5171 2.00000
82 -10.4776 2.00000
83 -10.4197 2.00000
84 -10.3130 2.00000
85 -10.0176 2.00000
86 -9.9750 2.00000
87 -9.8443 2.00000
88 -9.7654 2.00000
89 -9.7046 2.00000
90 -9.2664 2.00000
91 -9.2274 2.00000
92 -9.1974 2.00000
93 -9.1787 2.00000
94 -9.1721 2.00000
95 -9.1341 2.00000
96 -9.0780 2.00000
97 -9.0304 2.00000
98 -8.8934 2.00000
99 -8.8889 2.00000
100 -8.7679 2.00000
101 -8.7311 2.00000
102 -8.6550 2.00000
103 -8.5792 2.00000
104 -8.5036 2.00000
105 -8.4305 2.00000
106 -8.3209 2.00000
107 -8.2070 2.00000
108 -8.1715 2.00000
109 -8.1307 2.00000
110 -8.0739 2.00000
111 -8.0350 2.00000
112 -8.0314 2.00000
113 -8.0123 2.00000
114 -7.9849 2.00000
115 -7.9497 2.00000
116 -7.9135 2.00000
117 -7.8948 2.00000
118 -7.8737 2.00000
119 -7.8593 2.00000
120 -7.8548 2.00000
121 -7.7945 2.00000
122 -7.7698 2.00000
123 -7.7320 2.00000
124 -7.7128 2.00000
125 -7.6997 2.00000
126 -7.6731 2.00000
127 -7.6614 2.00000
128 -7.6556 2.00000
129 -7.6217 2.00000
130 -7.5871 2.00000
131 -7.5310 2.00000
132 -7.4855 2.00000
133 -7.4737 2.00000
134 -7.4350 2.00000
135 -7.4136 2.00000
136 -7.3793 2.00000
137 -7.3214 2.00000
138 -7.2254 2.00000
139 -7.1670 2.00000
140 -7.0532 2.00000
141 -6.8853 2.00000
142 -6.6672 2.00000
143 -6.1213 2.00000
144 -6.0202 2.00000
145 -5.9090 2.00000
146 -5.7732 2.00000
147 -5.7279 2.00000
148 -5.7194 2.00000
149 -5.6953 2.00000
150 -5.6199 2.00000
151 -5.6018 2.00000
152 -5.5639 2.00000
153 -5.5125 2.00000
154 -5.4940 2.00000
155 -5.4684 2.00000
156 -5.4203 2.00000
157 -5.3564 2.00000
158 -5.3481 2.00000
159 -5.3203 2.00000
160 -5.3130 2.00000
161 -5.3052 2.00000
162 -5.2818 2.00000
163 -5.2510 2.00000
164 -5.2193 2.00000
165 -5.1964 2.00000
166 -5.1756 2.00000
167 -5.1598 2.00000
168 -5.1491 2.00000
169 -5.0994 2.00000
170 -5.0859 2.00000
171 -5.0608 2.00000
172 -5.0422 2.00000
173 -5.0269 2.00000
174 -4.9853 2.00000
175 -4.9699 2.00000
176 -4.9646 2.00000
177 -4.9565 2.00000
178 -4.8993 2.00000
179 -4.8800 2.00000
180 -4.8381 2.00000
181 -4.8136 2.00000
182 -4.8014 2.00000
183 -4.7804 2.00000
184 -4.7260 2.00000
185 -4.7138 2.00000
186 -4.7047 2.00000
187 -4.6582 2.00000
188 -4.6518 2.00000
189 -4.6143 2.00000
190 -4.5879 2.00000
191 -4.5730 2.00000
192 -4.5516 2.00000
193 -4.5082 2.00000
194 -4.4970 2.00000
195 -4.4861 2.00000
196 -4.4587 2.00000
197 -4.4482 2.00000
198 -4.4101 2.00000
199 -4.3883 2.00000
200 -4.3839 2.00000
201 -4.3454 2.00000
202 -4.3296 2.00000
203 -4.2972 2.00000
204 -4.2833 2.00000
205 -4.2471 2.00000
206 -4.2404 2.00000
207 -4.2182 2.00000
208 -4.1995 2.00000
209 -4.1843 2.00000
210 -4.1416 2.00000
211 -4.1314 2.00000
212 -4.1018 2.00000
213 -4.0793 2.00000
214 -4.0734 2.00000
215 -4.0513 2.00000
216 -4.0314 2.00000
217 -4.0199 2.00000
218 -3.9708 2.00000
219 -3.9379 2.00000
220 -3.8945 2.00000
221 -3.8737 2.00000
222 -3.8454 2.00000
223 -3.8351 2.00000
224 -3.8232 2.00000
225 -3.8174 2.00000
226 -3.7878 2.00000
227 -3.7775 2.00000
228 -3.7474 2.00000
229 -3.7356 2.00000
230 -3.7077 2.00000
231 -3.6904 2.00000
232 -3.6807 2.00000
233 -3.6443 2.00000
234 -3.6241 2.00000
235 -3.6063 2.00000
236 -3.5830 2.00000
237 -3.5497 2.00000
238 -3.5435 2.00000
239 -3.5244 2.00000
240 -3.4815 2.00000
241 -3.4750 2.00000
242 -3.4471 2.00000
243 -3.3789 2.00000
244 -3.3545 2.00000
245 -3.3154 2.00000
246 -3.3097 2.00000
247 -3.2952 2.00000
248 -3.2883 2.00000
249 -3.2711 2.00000
250 -3.2580 2.00000
251 -3.2494 2.00000
252 -3.1914 2.00000
253 -3.1485 2.00000
254 -3.1244 2.00000
255 -3.1167 2.00000
256 -3.1049 2.00000
257 -3.1038 2.00000
258 -3.0620 2.00000
259 -3.0554 2.00000
260 -3.0350 2.00000
261 -3.0199 2.00000
262 -2.9870 2.00000
263 -2.9736 2.00000
264 -2.9678 2.00000
265 -2.9553 2.00000
266 -2.9134 2.00000
267 -2.8638 2.00000
268 -2.8515 2.00000
269 -2.8089 2.00000
270 -2.7809 2.00000
271 -2.7348 2.00000
272 -2.7137 2.00000
273 -2.6306 2.00000
274 -2.6194 2.00000
275 -2.5788 2.00000
276 -2.5571 2.00000
277 -2.5150 2.00000
278 -2.4629 2.00000
279 -2.4019 2.00000
280 -1.4152 1.99961
281 2.8649 -0.00000
282 3.5576 -0.00000
283 3.6521 -0.00000
284 3.7180 -0.00000
285 3.9807 -0.00000
286 4.1705 0.00000
287 4.3453 0.00000
288 4.7233 0.00000
289 4.7585 0.00000
290 4.7894 0.00000
291 4.8044 0.00000
292 4.8338 0.00000
293 4.9465 0.00000
294 5.0430 0.00000
295 5.1508 0.00000
296 5.2746 0.00000
297 5.3623 0.00000
298 5.4794 0.00000
299 5.5773 0.00000
300 5.6521 0.00000
301 5.6726 0.00000
302 5.7046 0.00000
303 5.7752 0.00000
304 5.7893 0.00000
305 5.8309 0.00000
306 5.9187 0.00000
307 6.0153 0.00000
308 6.0791 0.00000
309 6.1067 0.00000
310 6.1266 0.00000
311 6.1528 0.00000
312 6.1833 0.00000
313 6.2601 0.00000
314 6.2986 0.00000
315 6.3096 0.00000
316 6.3673 0.00000
317 6.4266 0.00000
318 6.4541 0.00000
319 6.5172 0.00000
320 6.5416 0.00000
321 6.5688 0.00000
322 6.6036 0.00000
323 6.6301 0.00000
324 6.6796 0.00000
325 6.7175 0.00000
326 6.7360 0.00000
327 6.7600 0.00000
328 6.7964 0.00000
329 6.8023 0.00000
330 6.8295 0.00000
331 6.8589 0.00000
332 6.8762 0.00000
333 6.8903 0.00000
334 6.9303 0.00000
335 6.9531 0.00000
336 6.9687 0.00000
337 6.9941 0.00000
338 7.0083 0.00000
339 7.0679 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.3982 2.00000
2 -21.8829 2.00000
3 -21.8417 2.00000
4 -21.7385 2.00000
5 -21.6890 2.00000
6 -21.5518 2.00000
7 -21.5194 2.00000
8 -21.5132 2.00000
9 -21.4268 2.00000
10 -21.3470 2.00000
11 -21.3365 2.00000
12 -21.3064 2.00000
13 -21.2647 2.00000
14 -21.2376 2.00000
15 -21.2311 2.00000
16 -21.2199 2.00000
17 -21.2082 2.00000
18 -21.1462 2.00000
19 -20.9846 2.00000
20 -20.9352 2.00000
21 -20.8627 2.00000
22 -20.8415 2.00000
23 -20.7602 2.00000
24 -20.7534 2.00000
25 -20.6813 2.00000
26 -20.6427 2.00000
27 -20.6099 2.00000
28 -20.5638 2.00000
29 -20.5485 2.00000
30 -20.5152 2.00000
31 -20.5060 2.00000
32 -20.4321 2.00000
33 -20.3657 2.00000
34 -20.3207 2.00000
35 -20.2815 2.00000
36 -20.2323 2.00000
37 -20.2125 2.00000
38 -20.2078 2.00000
39 -20.1916 2.00000
40 -20.1636 2.00000
41 -20.1004 2.00000
42 -20.0703 2.00000
43 -20.0436 2.00000
44 -20.0055 2.00000
45 -19.9901 2.00000
46 -19.9614 2.00000
47 -19.9345 2.00000
48 -19.9225 2.00000
49 -19.8928 2.00000
50 -19.8646 2.00000
51 -19.8623 2.00000
52 -19.8585 2.00000
53 -19.8356 2.00000
54 -19.8190 2.00000
55 -19.8034 2.00000
56 -19.7891 2.00000
57 -19.7687 2.00000
58 -19.7531 2.00000
59 -19.7455 2.00000
60 -19.7254 2.00000
61 -19.7134 2.00000
62 -19.6774 2.00000
63 -19.6572 2.00000
64 -19.6485 2.00000
65 -19.6274 2.00000
66 -19.6196 2.00000
67 -19.5903 2.00000
68 -19.4770 2.00000
69 -19.3104 2.00000
70 -19.1571 2.00000
71 -11.5019 2.00000
72 -11.3926 2.00000
73 -11.2213 2.00000
74 -11.0147 2.00000
75 -10.9370 2.00000
76 -10.8501 2.00000
77 -10.7072 2.00000
78 -10.6151 2.00000
79 -10.5571 2.00000
80 -10.4983 2.00000
81 -10.4878 2.00000
82 -10.4676 2.00000
83 -10.4337 2.00000
84 -10.3615 2.00000
85 -10.0693 2.00000
86 -9.9445 2.00000
87 -9.9146 2.00000
88 -9.8396 2.00000
89 -9.4374 2.00000
90 -9.3506 2.00000
91 -9.2808 2.00000
92 -9.2201 2.00000
93 -9.1719 2.00000
94 -9.1291 2.00000
95 -9.1018 2.00000
96 -9.0820 2.00000
97 -9.0636 2.00000
98 -8.9728 2.00000
99 -8.8342 2.00000
100 -8.7328 2.00000
101 -8.5989 2.00000
102 -8.5295 2.00000
103 -8.4464 2.00000
104 -8.4365 2.00000
105 -8.4190 2.00000
106 -8.3957 2.00000
107 -8.3443 2.00000
108 -8.3230 2.00000
109 -8.2893 2.00000
110 -8.1453 2.00000
111 -8.1153 2.00000
112 -8.0939 2.00000
113 -8.0476 2.00000
114 -7.9909 2.00000
115 -7.9348 2.00000
116 -7.9070 2.00000
117 -7.8859 2.00000
118 -7.8400 2.00000
119 -7.8298 2.00000
120 -7.8041 2.00000
121 -7.7806 2.00000
122 -7.7767 2.00000
123 -7.7369 2.00000
124 -7.7057 2.00000
125 -7.6924 2.00000
126 -7.6844 2.00000
127 -7.6689 2.00000
128 -7.6389 2.00000
129 -7.6031 2.00000
130 -7.5638 2.00000
131 -7.5565 2.00000
132 -7.5129 2.00000
133 -7.4927 2.00000
134 -7.4790 2.00000
135 -7.3726 2.00000
136 -7.3423 2.00000
137 -7.3255 2.00000
138 -7.2056 2.00000
139 -7.1621 2.00000
140 -7.0939 2.00000
141 -6.9200 2.00000
142 -6.6205 2.00000
143 -6.1465 2.00000
144 -5.9935 2.00000
145 -5.9475 2.00000
146 -5.8241 2.00000
147 -5.6982 2.00000
148 -5.6164 2.00000
149 -5.6018 2.00000
150 -5.5613 2.00000
151 -5.5513 2.00000
152 -5.5363 2.00000
153 -5.5215 2.00000
154 -5.5050 2.00000
155 -5.4665 2.00000
156 -5.4417 2.00000
157 -5.4276 2.00000
158 -5.3840 2.00000
159 -5.3722 2.00000
160 -5.3436 2.00000
161 -5.3124 2.00000
162 -5.2749 2.00000
163 -5.2648 2.00000
164 -5.2009 2.00000
165 -5.1614 2.00000
166 -5.1413 2.00000
167 -5.1323 2.00000
168 -5.1192 2.00000
169 -5.0901 2.00000
170 -5.0754 2.00000
171 -5.0433 2.00000
172 -5.0302 2.00000
173 -5.0000 2.00000
174 -4.9894 2.00000
175 -4.9431 2.00000
176 -4.9320 2.00000
177 -4.8976 2.00000
178 -4.8907 2.00000
179 -4.8620 2.00000
180 -4.8151 2.00000
181 -4.7927 2.00000
182 -4.7711 2.00000
183 -4.7670 2.00000
184 -4.7523 2.00000
185 -4.7256 2.00000
186 -4.7042 2.00000
187 -4.6843 2.00000
188 -4.6755 2.00000
189 -4.6618 2.00000
190 -4.6445 2.00000
191 -4.6143 2.00000
192 -4.5789 2.00000
193 -4.5448 2.00000
194 -4.5410 2.00000
195 -4.5197 2.00000
196 -4.4845 2.00000
197 -4.4653 2.00000
198 -4.4359 2.00000
199 -4.4155 2.00000
200 -4.3887 2.00000
201 -4.3427 2.00000
202 -4.3092 2.00000
203 -4.2985 2.00000
204 -4.2644 2.00000
205 -4.2479 2.00000
206 -4.2195 2.00000
207 -4.1980 2.00000
208 -4.1695 2.00000
209 -4.1534 2.00000
210 -4.1149 2.00000
211 -4.1004 2.00000
212 -4.0954 2.00000
213 -4.0856 2.00000
214 -4.0545 2.00000
215 -4.0391 2.00000
216 -4.0246 2.00000
217 -4.0005 2.00000
218 -3.9723 2.00000
219 -3.9608 2.00000
220 -3.9422 2.00000
221 -3.9358 2.00000
222 -3.9072 2.00000
223 -3.8961 2.00000
224 -3.8478 2.00000
225 -3.8282 2.00000
226 -3.7840 2.00000
227 -3.7734 2.00000
228 -3.7360 2.00000
229 -3.7103 2.00000
230 -3.6847 2.00000
231 -3.6657 2.00000
232 -3.6600 2.00000
233 -3.6319 2.00000
234 -3.6125 2.00000
235 -3.5669 2.00000
236 -3.5620 2.00000
237 -3.5535 2.00000
238 -3.5195 2.00000
239 -3.4777 2.00000
240 -3.4505 2.00000
241 -3.4203 2.00000
242 -3.4144 2.00000
243 -3.4057 2.00000
244 -3.3732 2.00000
245 -3.3575 2.00000
246 -3.3346 2.00000
247 -3.2842 2.00000
248 -3.2717 2.00000
249 -3.2551 2.00000
250 -3.2420 2.00000
251 -3.2350 2.00000
252 -3.2180 2.00000
253 -3.1924 2.00000
254 -3.1512 2.00000
255 -3.1371 2.00000
256 -3.1259 2.00000
257 -3.1091 2.00000
258 -3.0892 2.00000
259 -3.0734 2.00000
260 -3.0693 2.00000
261 -3.0382 2.00000
262 -3.0085 2.00000
263 -2.9677 2.00000
264 -2.9415 2.00000
265 -2.9199 2.00000
266 -2.9064 2.00000
267 -2.8560 2.00000
268 -2.8511 2.00000
269 -2.8222 2.00000
270 -2.7842 2.00000
271 -2.7504 2.00000
272 -2.6988 2.00000
273 -2.6531 2.00000
274 -2.6173 2.00000
275 -2.6116 2.00000
276 -2.5467 2.00000
277 -2.4767 2.00000
278 -2.4448 2.00000
279 -2.4292 2.00000
280 -1.4156 2.00057
281 3.0543 -0.00000
282 3.3002 -0.00000
283 3.6149 -0.00000
284 3.6618 -0.00000
285 4.0866 0.00000
286 4.1184 0.00000
287 4.3989 0.00000
288 4.6061 0.00000
289 4.7378 0.00000
290 4.7885 0.00000
291 4.7930 0.00000
292 4.8199 0.00000
293 5.0751 0.00000
294 5.1331 0.00000
295 5.2094 0.00000
296 5.2937 0.00000
297 5.4062 0.00000
298 5.4610 0.00000
299 5.5665 0.00000
300 5.6135 0.00000
301 5.6713 0.00000
302 5.6888 0.00000
303 5.7417 0.00000
304 5.7771 0.00000
305 5.8845 0.00000
306 5.9047 0.00000
307 5.9513 0.00000
308 5.9819 0.00000
309 6.0543 0.00000
310 6.1057 0.00000
311 6.1652 0.00000
312 6.2408 0.00000
313 6.2573 0.00000
314 6.3322 0.00000
315 6.4050 0.00000
316 6.4133 0.00000
317 6.4614 0.00000
318 6.4715 0.00000
319 6.4745 0.00000
320 6.4934 0.00000
321 6.5280 0.00000
322 6.5508 0.00000
323 6.6342 0.00000
324 6.6579 0.00000
325 6.6617 0.00000
326 6.6811 0.00000
327 6.7641 0.00000
328 6.7790 0.00000
329 6.8008 0.00000
330 6.8294 0.00000
331 6.8415 0.00000
332 6.8674 0.00000
333 6.8832 0.00000
334 6.9609 0.00000
335 6.9667 0.00000
336 6.9963 0.00000
337 7.0209 0.00000
338 7.0506 0.00000
339 7.0851 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.3831 2.00000
2 -21.9075 2.00000
3 -21.8397 2.00000
4 -21.6801 2.00000
5 -21.6504 2.00000
6 -21.6125 2.00000
7 -21.5225 2.00000
8 -21.4924 2.00000
9 -21.4521 2.00000
10 -21.4429 2.00000
11 -21.3858 2.00000
12 -21.3491 2.00000
13 -21.2924 2.00000
14 -21.2700 2.00000
15 -21.1917 2.00000
16 -21.1476 2.00000
17 -21.1189 2.00000
18 -21.0595 2.00000
19 -21.0254 2.00000
20 -20.9657 2.00000
21 -20.9070 2.00000
22 -20.8740 2.00000
23 -20.8061 2.00000
24 -20.7651 2.00000
25 -20.6901 2.00000
26 -20.6453 2.00000
27 -20.6015 2.00000
28 -20.5596 2.00000
29 -20.4953 2.00000
30 -20.4549 2.00000
31 -20.4172 2.00000
32 -20.3929 2.00000
33 -20.3535 2.00000
34 -20.3375 2.00000
35 -20.3184 2.00000
36 -20.2751 2.00000
37 -20.1919 2.00000
38 -20.1639 2.00000
39 -20.1196 2.00000
40 -20.0893 2.00000
41 -20.0856 2.00000
42 -20.0761 2.00000
43 -20.0555 2.00000
44 -20.0195 2.00000
45 -20.0133 2.00000
46 -19.9724 2.00000
47 -19.9544 2.00000
48 -19.9460 2.00000
49 -19.9262 2.00000
50 -19.8923 2.00000
51 -19.8681 2.00000
52 -19.8547 2.00000
53 -19.8398 2.00000
54 -19.8213 2.00000
55 -19.8102 2.00000
56 -19.7846 2.00000
57 -19.7662 2.00000
58 -19.7486 2.00000
59 -19.7469 2.00000
60 -19.7274 2.00000
61 -19.7252 2.00000
62 -19.7180 2.00000
63 -19.7010 2.00000
64 -19.6396 2.00000
65 -19.6190 2.00000
66 -19.6127 2.00000
67 -19.5874 2.00000
68 -19.4807 2.00000
69 -19.3113 2.00000
70 -19.1573 2.00000
71 -11.3709 2.00000
72 -11.1737 2.00000
73 -11.1126 2.00000
74 -11.0942 2.00000
75 -11.0271 2.00000
76 -10.8812 2.00000
77 -10.8423 2.00000
78 -10.7939 2.00000
79 -10.7029 2.00000
80 -10.6970 2.00000
81 -10.4835 2.00000
82 -10.3830 2.00000
83 -10.2936 2.00000
84 -10.2641 2.00000
85 -10.0478 2.00000
86 -9.9493 2.00000
87 -9.8145 2.00000
88 -9.6917 2.00000
89 -9.6043 2.00000
90 -9.4274 2.00000
91 -9.4060 2.00000
92 -9.2667 2.00000
93 -9.2259 2.00000
94 -9.0831 2.00000
95 -9.0477 2.00000
96 -8.9760 2.00000
97 -8.9143 2.00000
98 -8.8413 2.00000
99 -8.7577 2.00000
100 -8.7325 2.00000
101 -8.6821 2.00000
102 -8.6729 2.00000
103 -8.5735 2.00000
104 -8.4537 2.00000
105 -8.4308 2.00000
106 -8.4283 2.00000
107 -8.3511 2.00000
108 -8.3189 2.00000
109 -8.2435 2.00000
110 -8.1813 2.00000
111 -8.1466 2.00000
112 -7.9881 2.00000
113 -7.9667 2.00000
114 -7.9551 2.00000
115 -7.9349 2.00000
116 -7.8843 2.00000
117 -7.8782 2.00000
118 -7.8666 2.00000
119 -7.8320 2.00000
120 -7.8198 2.00000
121 -7.7823 2.00000
122 -7.7697 2.00000
123 -7.7527 2.00000
124 -7.7247 2.00000
125 -7.7005 2.00000
126 -7.6634 2.00000
127 -7.6585 2.00000
128 -7.6375 2.00000
129 -7.6153 2.00000
130 -7.5973 2.00000
131 -7.5652 2.00000
132 -7.5103 2.00000
133 -7.4882 2.00000
134 -7.4781 2.00000
135 -7.4082 2.00000
136 -7.3770 2.00000
137 -7.3647 2.00000
138 -7.1724 2.00000
139 -7.1248 2.00000
140 -7.1058 2.00000
141 -6.9130 2.00000
142 -6.6668 2.00000
143 -6.0727 2.00000
144 -6.0121 2.00000
145 -5.9038 2.00000
146 -5.7861 2.00000
147 -5.6936 2.00000
148 -5.6821 2.00000
149 -5.6244 2.00000
150 -5.5995 2.00000
151 -5.5702 2.00000
152 -5.5139 2.00000
153 -5.5063 2.00000
154 -5.4760 2.00000
155 -5.4616 2.00000
156 -5.4386 2.00000
157 -5.3803 2.00000
158 -5.3626 2.00000
159 -5.3384 2.00000
160 -5.3070 2.00000
161 -5.2937 2.00000
162 -5.2674 2.00000
163 -5.2445 2.00000
164 -5.2273 2.00000
165 -5.1873 2.00000
166 -5.1759 2.00000
167 -5.1706 2.00000
168 -5.1367 2.00000
169 -5.1103 2.00000
170 -5.0949 2.00000
171 -5.0849 2.00000
172 -5.0576 2.00000
173 -5.0176 2.00000
174 -4.9766 2.00000
175 -4.9422 2.00000
176 -4.9084 2.00000
177 -4.8828 2.00000
178 -4.8705 2.00000
179 -4.8451 2.00000
180 -4.8301 2.00000
181 -4.8093 2.00000
182 -4.7931 2.00000
183 -4.7804 2.00000
184 -4.7584 2.00000
185 -4.7403 2.00000
186 -4.7261 2.00000
187 -4.7165 2.00000
188 -4.6867 2.00000
189 -4.6491 2.00000
190 -4.6313 2.00000
191 -4.5956 2.00000
192 -4.5823 2.00000
193 -4.5559 2.00000
194 -4.5180 2.00000
195 -4.4848 2.00000
196 -4.4456 2.00000
197 -4.4075 2.00000
198 -4.3950 2.00000
199 -4.3720 2.00000
200 -4.3472 2.00000
201 -4.3304 2.00000
202 -4.2988 2.00000
203 -4.2914 2.00000
204 -4.2482 2.00000
205 -4.2282 2.00000
206 -4.2089 2.00000
207 -4.1885 2.00000
208 -4.1814 2.00000
209 -4.1621 2.00000
210 -4.1460 2.00000
211 -4.1223 2.00000
212 -4.1141 2.00000
213 -4.0945 2.00000
214 -4.0767 2.00000
215 -4.0615 2.00000
216 -4.0114 2.00000
217 -3.9854 2.00000
218 -3.9720 2.00000
219 -3.9408 2.00000
220 -3.9204 2.00000
221 -3.9043 2.00000
222 -3.8712 2.00000
223 -3.8544 2.00000
224 -3.8457 2.00000
225 -3.8281 2.00000
226 -3.8169 2.00000
227 -3.7840 2.00000
228 -3.7751 2.00000
229 -3.7477 2.00000
230 -3.7228 2.00000
231 -3.7026 2.00000
232 -3.6918 2.00000
233 -3.6607 2.00000
234 -3.6505 2.00000
235 -3.6123 2.00000
236 -3.5576 2.00000
237 -3.5493 2.00000
238 -3.5274 2.00000
239 -3.5201 2.00000
240 -3.4868 2.00000
241 -3.4565 2.00000
242 -3.4539 2.00000
243 -3.4215 2.00000
244 -3.3581 2.00000
245 -3.3481 2.00000
246 -3.3182 2.00000
247 -3.2753 2.00000
248 -3.2513 2.00000
249 -3.2251 2.00000
250 -3.2111 2.00000
251 -3.1937 2.00000
252 -3.1778 2.00000
253 -3.1530 2.00000
254 -3.1482 2.00000
255 -3.1229 2.00000
256 -3.1103 2.00000
257 -3.0961 2.00000
258 -3.0802 2.00000
259 -3.0694 2.00000
260 -3.0492 2.00000
261 -3.0350 2.00000
262 -3.0135 2.00000
263 -2.9669 2.00000
264 -2.9318 2.00000
265 -2.9240 2.00000
266 -2.8877 2.00000
267 -2.8641 2.00000
268 -2.8526 2.00000
269 -2.8429 2.00000
270 -2.8035 2.00000
271 -2.7681 2.00000
272 -2.7122 2.00000
273 -2.6878 2.00000
274 -2.5745 2.00000
275 -2.5587 2.00000
276 -2.5556 2.00000
277 -2.5336 2.00000
278 -2.4969 2.00000
279 -2.4360 2.00000
280 -1.4153 1.99989
281 3.2713 -0.00000
282 3.5675 -0.00000
283 3.9645 -0.00000
284 4.0345 -0.00000
285 4.0746 -0.00000
286 4.0926 0.00000
287 4.1092 0.00000
288 4.2004 0.00000
289 4.4488 0.00000
290 4.4986 0.00000
291 4.6320 0.00000
292 4.6879 0.00000
293 4.8275 0.00000
294 4.9937 0.00000
295 5.1215 0.00000
296 5.1876 0.00000
297 5.3227 0.00000
298 5.3660 0.00000
299 5.4481 0.00000
300 5.5759 0.00000
301 5.6381 0.00000
302 5.6872 0.00000
303 5.7598 0.00000
304 5.8315 0.00000
305 5.9960 0.00000
306 6.0354 0.00000
307 6.1338 0.00000
308 6.1689 0.00000
309 6.1897 0.00000
310 6.2569 0.00000
311 6.2823 0.00000
312 6.3208 0.00000
313 6.3471 0.00000
314 6.4007 0.00000
315 6.4382 0.00000
316 6.4889 0.00000
317 6.5057 0.00000
318 6.5417 0.00000
319 6.5570 0.00000
320 6.5674 0.00000
321 6.6154 0.00000
322 6.6461 0.00000
323 6.6961 0.00000
324 6.7322 0.00000
325 6.7442 0.00000
326 6.7680 0.00000
327 6.7920 0.00000
328 6.8177 0.00000
329 6.8363 0.00000
330 6.8899 0.00000
331 6.8926 0.00000
332 6.9107 0.00000
333 6.9463 0.00000
334 6.9579 0.00000
335 6.9648 0.00000
336 7.0021 0.00000
337 7.0206 0.00000
338 7.0250 0.00000
339 7.0921 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
19.205 26.799 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002
26.799 37.402 -0.003 -0.001 -0.002 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.987 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.986 -0.000
-0.001 -0.002 0.000 -0.000 4.282 0.000 -0.000 7.987
-0.004 -0.005 7.987 -0.000 0.000 14.905 -0.001 0.000
-0.001 -0.002 -0.000 7.986 -0.000 -0.001 14.904 -0.001
-0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.905
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.014 0.074 -0.082 -0.007 -0.033
-7.078 3.882 -0.118 -0.009 -0.041 0.047 0.004 0.019
0.200 -0.118 5.978 0.057 -0.119 -1.968 -0.014 0.046
0.014 -0.009 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
-0.007 0.004 -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 57489.81015 57464.36697-69113.02437 -70.14203 416.06053 -141.90808
Hartree 67462.50901 67183.45871-56859.86302 6.06185 446.53724 -103.86187
E(xc) -2610.91028 -2609.47720 -2611.13159 0.50240 -0.22584 -0.20533
Local ************************118070.75833 66.53334 -882.48753 222.58559
n-local -802.62348 -795.51667 -778.31245 -9.31282 -3.59834 -0.08224
augment 335.59577 332.31391 329.64216 1.04325 1.64592 1.44850
Kinetic 10532.91690 10479.78908 10437.03145 14.12621 25.44889 19.19532
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.9304681 -23.4771173 -41.3022938 8.8122008 3.3808906 -2.8281019
in kB -12.9142697 -16.9091974 -29.7476317 6.3469139 2.4350582 -2.0369168
external PRESSURE = -19.8570329 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
-----------------------------------------------------------------------------------------------
0.489E+01 0.111E+02 0.734E+02 -.444E+01 -.103E+02 -.733E+02 -.444E+00 -.745E+00 -.654E-01 -.559E-04 -.120E-03 -.944E-04
0.227E+01 0.781E+01 0.231E+03 -.244E+01 -.761E+01 -.231E+03 0.785E-01 -.258E+00 -.326E+00 0.135E-04 -.345E-04 0.109E-03
0.427E+02 0.563E+02 -.459E+03 -.429E+02 -.573E+02 0.459E+03 0.183E+00 0.101E+01 0.327E+00 -.687E-05 -.186E-03 0.544E-03
0.248E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.321E+00 -.269E+01 0.144E+01 0.276E-05 -.502E-04 0.475E-04
0.192E+02 0.768E+00 -.772E+02 -.163E+02 0.668E+00 0.778E+02 -.300E+01 -.905E+00 -.121E+01 -.699E-04 -.549E-04 -.149E-03
0.813E+01 0.293E+00 0.375E+03 -.795E+01 -.112E+00 -.375E+03 -.188E+00 -.169E+00 0.272E+00 -.221E-04 -.611E-04 0.226E-03
-.822E+01 0.683E+01 -.214E+03 0.159E+01 -.372E+01 0.215E+03 0.662E+01 -.305E+01 -.109E+01 0.533E-05 -.757E-04 0.113E-03
-.257E+00 -.207E+00 0.744E+02 0.120E+00 -.263E-01 -.741E+02 0.231E-01 -.758E-02 -.763E-02 -.454E-04 0.111E-03 -.906E-04
-.390E+00 0.559E+01 0.227E+03 0.255E+00 -.524E+01 -.227E+03 0.104E+00 -.347E+00 -.284E+00 0.947E-05 0.441E-04 0.942E-04
0.270E+02 -.639E+02 -.447E+03 -.277E+02 0.629E+02 0.447E+03 0.113E+01 0.908E+00 -.133E+00 -.455E-04 0.183E-03 0.546E-03
0.329E+01 -.146E+02 0.509E+03 -.352E+01 0.172E+02 -.510E+03 0.231E+00 -.261E+01 0.160E+01 -.911E-06 0.645E-04 -.769E-04
0.102E+02 0.307E+01 -.103E+03 -.971E+01 -.347E+01 0.103E+03 -.175E+00 0.223E+00 0.819E+00 -.691E-04 0.609E-04 -.988E-04
0.660E+01 -.219E+01 0.373E+03 -.654E+01 0.218E+01 -.374E+03 -.761E-01 -.187E-01 0.356E+00 -.255E-04 0.483E-04 0.223E-03
0.475E+00 0.195E+02 -.272E+03 -.206E+00 -.187E+02 0.274E+03 -.252E+00 -.887E+00 -.126E+01 0.278E-04 0.102E-03 0.129E-03
-.410E+01 -.162E+01 0.811E+02 0.418E+01 0.118E+01 -.816E+02 -.361E-01 0.406E+00 0.248E+00 0.430E-04 -.130E-03 -.106E-03
-.645E+01 0.634E+01 0.227E+03 0.646E+01 -.605E+01 -.227E+03 0.659E-01 -.318E+00 0.230E+00 -.183E-04 -.153E-04 0.138E-03
-.453E+02 0.869E+02 -.495E+03 0.425E+02 -.830E+02 0.493E+03 0.281E+01 -.398E+01 0.249E+01 0.963E-05 -.163E-03 0.276E-03
-.601E+01 -.430E+01 0.511E+03 0.562E+01 0.709E+01 -.513E+03 0.439E+00 -.280E+01 0.155E+01 -.481E-04 -.430E-04 0.157E-03
0.505E+00 -.172E+02 -.655E+02 -.128E+01 0.184E+02 0.651E+02 0.505E+00 -.335E+00 0.302E+00 0.885E-04 0.234E-05 -.164E-03
-.123E+01 0.714E+00 0.381E+03 0.128E+01 -.686E+00 -.380E+03 -.310E-01 0.378E-01 -.353E+00 0.465E-04 -.861E-04 0.243E-03
-.107E+02 -.243E+02 -.230E+03 0.134E+02 0.238E+02 0.229E+03 -.270E+01 0.458E+00 0.160E+01 0.114E-04 -.400E-04 0.446E-04
-.269E+01 -.851E+01 0.742E+02 0.251E+01 0.751E+01 -.739E+02 0.118E+00 0.916E+00 -.211E+00 0.321E-04 0.108E-03 -.401E-04
0.506E-01 0.452E+01 0.232E+03 0.334E+00 -.430E+01 -.232E+03 -.308E+00 -.207E+00 0.221E+00 -.603E-05 0.375E-04 0.133E-03
-.378E+02 -.692E+02 -.478E+03 0.334E+02 0.709E+02 0.481E+03 0.451E+01 -.156E+01 -.364E+01 0.320E-04 0.217E-03 0.500E-03
-.678E+01 -.683E+01 0.512E+03 0.625E+01 0.962E+01 -.513E+03 0.581E+00 -.280E+01 0.158E+01 -.410E-04 0.113E-03 0.524E-04
-.359E+01 0.435E+01 -.104E+03 0.253E+01 -.587E+01 0.102E+03 0.143E+01 0.858E+00 0.240E+01 0.811E-04 -.120E-04 -.930E-04
-.262E+01 -.644E+01 0.385E+03 0.241E+01 0.607E+01 -.385E+03 0.220E+00 0.367E+00 -.796E-01 0.547E-04 0.643E-04 0.231E-03
-.237E+02 0.133E+02 -.281E+03 0.212E+02 -.143E+02 0.280E+03 0.253E+01 0.101E+01 0.854E+00 -.334E-04 0.285E-04 0.110E-03
-.234E+02 0.236E+02 -.559E+03 0.267E+02 -.229E+02 0.557E+03 -.315E+01 -.768E+00 0.229E+01 0.960E-04 0.548E-04 0.514E-03
-.663E+01 0.611E+02 -.576E+03 0.421E+01 -.606E+02 0.573E+03 0.231E+01 -.656E+00 0.312E+01 -.143E-03 -.197E-03 0.563E-03
0.392E+02 -.198E+02 -.556E+03 -.340E+02 0.207E+02 0.556E+03 -.783E+01 0.241E-01 -.266E+01 -.829E-04 0.150E-03 0.617E-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 0.138E-03 -.161E-03 -.335E-03
0.524E+02 -.248E+02 -.116E+03 -.628E+02 0.370E+02 0.128E+03 0.102E+02 -.122E+02 -.129E+02 -.126E-03 -.147E-03 -.200E-03
0.108E+03 0.537E+01 0.457E+03 -.132E+03 -.709E+01 -.457E+03 0.240E+02 0.173E+01 -.297E+00 -.999E-05 -.741E-04 0.300E-03
0.941E+02 0.974E+02 -.347E+03 -.105E+03 -.107E+03 0.329E+03 0.110E+02 0.953E+01 0.187E+02 -.123E-05 -.311E-03 0.332E-03
-.377E+02 0.793E+02 0.863E+03 0.311E+02 -.108E+03 -.848E+03 0.655E+01 0.291E+02 -.145E+02 0.104E-04 -.141E-03 -.341E-03
-.615E+02 -.286E+02 0.700E+02 0.799E+02 0.382E+02 -.790E+02 -.184E+02 -.982E+01 0.889E+01 -.150E-03 -.194E-03 -.253E-03
-.858E+02 0.651E+01 0.447E+03 0.107E+03 -.908E+01 -.447E+03 -.211E+02 0.249E+01 -.114E+00 -.814E-05 -.826E-04 0.327E-03
0.239E+02 -.259E+02 -.621E+03 -.149E+02 0.133E+02 0.637E+03 -.896E+01 0.124E+02 -.163E+02 0.185E-04 0.309E-04 0.519E-03
0.166E+02 0.975E+02 0.708E+03 -.203E+02 -.120E+03 -.712E+03 0.370E+01 0.230E+02 0.432E+01 -.532E-04 -.356E-04 0.325E-03
0.622E+02 -.102E+02 -.920E+02 -.762E+02 0.759E+01 0.766E+02 0.135E+02 0.189E+01 0.165E+02 0.146E-03 -.102E-03 -.301E-03
0.168E+02 -.935E+02 0.640E+03 -.185E+02 0.115E+03 -.636E+03 0.175E+01 -.212E+02 -.447E+01 -.776E-04 -.878E-04 0.232E-03
0.472E+02 -.917E+02 -.324E+03 -.517E+02 0.110E+03 0.339E+03 0.445E+01 -.182E+02 -.158E+02 -.648E-04 -.136E-03 -.138E-03
-.214E+02 0.978E+02 0.159E+03 0.282E+02 -.119E+03 -.150E+03 -.678E+01 0.217E+02 -.903E+01 -.124E-04 -.494E-04 -.204E-04
0.793E+02 0.867E+02 -.868E+03 -.821E+02 -.711E+02 0.899E+03 0.279E+01 -.155E+02 -.313E+02 0.136E-03 -.355E-03 0.842E-03
-.254E+02 -.454E+02 0.302E+03 0.319E+02 0.586E+02 -.313E+03 -.655E+01 -.131E+02 0.106E+02 -.516E-04 -.147E-03 0.121E-03
-.554E+02 0.109E+03 -.953E+03 0.597E+02 -.117E+03 0.976E+03 -.433E+01 0.748E+01 -.224E+02 0.675E-04 -.123E-03 0.567E-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 0.252E-03 -.120E-03 -.122E-04
0.737E+02 -.457E+02 -.688E+02 -.890E+02 0.549E+02 0.782E+02 0.150E+02 -.896E+01 -.991E+01 -.833E-04 0.952E-04 -.256E-03
0.103E+03 -.268E+00 0.455E+03 -.127E+03 -.120E+01 -.454E+03 0.241E+02 0.152E+01 -.488E+00 0.164E-05 0.128E-03 0.320E-03
-.656E+02 -.128E+02 -.443E+03 0.827E+02 0.695E+00 0.431E+03 -.170E+02 0.122E+02 0.115E+02 0.697E-05 0.389E-03 0.317E-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 0.269E-03 -.491E-03
-.517E+02 -.410E+02 0.583E+02 0.662E+02 0.515E+02 -.692E+02 -.146E+02 -.104E+02 0.109E+02 -.127E-03 0.208E-03 -.877E-04
-.893E+02 0.389E+01 0.446E+03 0.111E+03 -.561E+01 -.446E+03 -.219E+02 0.170E+01 -.235E+00 -.156E-04 0.166E-04 0.374E-03
-.688E+02 0.783E+02 -.699E+03 0.895E+02 -.858E+02 0.716E+03 -.207E+02 0.762E+01 -.166E+02 -.794E-04 0.592E-05 0.515E-03
0.982E+01 0.949E+02 0.693E+03 -.120E+02 -.118E+03 -.695E+03 0.225E+01 0.232E+02 0.243E+01 -.707E-04 0.193E-03 0.276E-03
0.467E+02 0.319E+02 -.146E+03 -.584E+02 -.361E+02 0.128E+03 0.119E+02 0.412E+01 0.172E+02 0.105E-03 0.145E-03 -.116E-03
0.183E+02 -.986E+02 0.646E+03 -.200E+02 0.120E+03 -.643E+03 0.163E+01 -.211E+02 -.380E+01 -.916E-04 0.622E-04 0.157E-03
0.579E+02 0.124E+02 -.405E+03 -.696E+02 -.108E+02 0.421E+03 0.117E+02 -.165E+01 -.167E+02 -.646E-04 0.135E-03 -.235E-04
-.357E+02 0.763E+02 0.131E+03 0.451E+02 -.955E+02 -.117E+03 -.933E+01 0.192E+02 -.133E+02 -.290E-05 0.121E-03 -.104E-03
-.411E+02 -.395E+02 0.345E+03 0.519E+02 0.500E+02 -.361E+03 -.109E+02 -.104E+02 0.158E+02 -.505E-04 0.698E-04 0.171E-03
-.856E+02 -.514E+02 -.957E+03 0.937E+02 0.579E+02 0.982E+03 -.810E+01 -.664E+01 -.247E+02 0.111E-03 0.266E-03 0.928E-03
0.681E+02 -.483E+02 0.908E+03 -.895E+02 0.416E+02 -.933E+03 0.214E+02 0.666E+01 0.248E+02 -.284E-04 -.132E-03 -.146E-03
0.528E+02 -.168E+02 -.117E+03 -.659E+02 0.305E+02 0.132E+03 0.132E+02 -.138E+02 -.144E+02 0.187E-03 -.207E-03 -.275E-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 0.420E-04 -.648E-04 0.417E-03
-.206E+02 0.108E+03 -.354E+03 0.102E+02 -.122E+03 0.336E+03 0.104E+02 0.140E+02 0.186E+02 0.127E-03 -.313E-03 0.144E-03
-.579E+02 0.821E+02 0.856E+03 0.546E+02 -.111E+03 -.840E+03 0.332E+01 0.289E+02 -.167E+02 0.784E-04 -.179E-03 -.959E-04
-.790E+02 -.458E+02 0.116E+03 0.971E+02 0.572E+02 -.130E+03 -.180E+02 -.115E+02 0.136E+02 0.286E-04 -.187E-03 -.209E-03
-.327E+02 0.437E+02 0.344E+03 0.398E+02 -.561E+02 -.328E+03 -.715E+01 0.123E+02 -.157E+02 -.237E-04 -.899E-04 0.248E-03
-.784E+02 -.102E+03 -.499E+03 0.895E+02 0.125E+03 0.493E+03 -.112E+02 -.233E+02 0.627E+01 -.841E-04 -.504E-04 0.437E-03
0.178E+00 0.701E+02 0.696E+03 0.252E+00 -.869E+02 -.699E+03 -.371E+00 0.168E+02 0.363E+01 0.935E-04 -.897E-04 0.265E-03
0.859E+01 0.632E+02 -.129E+03 -.130E+02 -.794E+02 0.115E+03 0.546E+01 0.158E+02 0.124E+02 -.179E-03 -.138E-03 -.577E-04
0.542E+01 -.822E+02 0.642E+03 -.824E+01 0.102E+03 -.638E+03 0.277E+01 -.197E+02 -.494E+01 0.125E-04 -.130E-03 0.390E-03
-.883E+01 -.144E+03 -.322E+03 0.136E+01 0.165E+03 0.335E+03 0.748E+01 -.209E+02 -.136E+02 0.157E-03 -.562E-04 -.162E-03
-.313E+02 0.591E+02 0.146E+03 0.364E+02 -.742E+02 -.134E+03 -.528E+01 0.152E+02 -.118E+02 -.245E-04 -.588E-04 0.765E-04
0.136E+02 0.206E+03 -.911E+03 -.199E+02 -.230E+03 0.926E+03 0.631E+01 0.240E+02 -.155E+02 -.735E-04 -.251E-03 0.611E-03
-.147E+02 -.615E+02 0.290E+03 0.181E+02 0.778E+02 -.299E+03 -.333E+01 -.163E+02 0.903E+01 0.668E-04 -.143E-03 0.115E-03
0.732E+02 0.107E+03 -.100E+04 -.865E+02 -.108E+03 0.103E+04 0.133E+02 0.119E+01 -.294E+02 -.544E-04 -.381E-03 0.107E-02
0.701E+02 -.465E+02 0.904E+03 -.923E+02 0.406E+02 -.928E+03 0.222E+02 0.588E+01 0.239E+02 -.580E-04 -.182E-03 0.195E-03
0.462E+02 -.593E+02 -.112E+03 -.574E+02 0.715E+02 0.127E+03 0.110E+02 -.121E+02 -.154E+02 0.196E-03 0.157E-03 -.321E-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 0.423E-04 0.101E-03 0.447E-03
-.313E+02 0.567E+01 -.494E+03 0.358E+02 -.211E+02 0.484E+03 -.452E+01 0.154E+02 0.106E+02 -.282E-04 0.278E-03 0.419E-03
-.556E+02 0.823E+02 0.856E+03 0.512E+02 -.111E+03 -.839E+03 0.441E+01 0.289E+02 -.166E+02 0.181E-04 0.287E-03 -.157E-03
-.600E+02 -.360E+02 0.801E+02 0.751E+02 0.480E+02 -.931E+02 -.151E+02 -.119E+02 0.129E+02 0.264E-04 0.176E-03 -.156E-04
-.508E+02 0.348E+02 0.358E+03 0.614E+02 -.466E+02 -.345E+03 -.106E+02 0.117E+02 -.133E+02 -.121E-04 0.674E-04 0.323E-03
-.105E+03 0.569E+02 -.652E+03 0.123E+03 -.649E+02 0.660E+03 -.182E+02 0.801E+01 -.776E+01 -.452E-04 -.136E-03 0.308E-03
0.469E+01 0.491E+02 0.701E+03 -.475E+01 -.641E+02 -.705E+03 0.127E+00 0.150E+02 0.385E+01 0.110E-03 0.190E-03 0.171E-03
0.443E+02 0.622E+02 -.179E+03 -.579E+02 -.764E+02 0.164E+03 0.130E+02 0.146E+02 0.173E+02 -.676E-04 0.206E-03 -.164E-03
0.110E+01 -.922E+02 0.654E+03 -.327E+01 0.113E+03 -.651E+03 0.211E+01 -.205E+02 -.393E+01 0.292E-04 0.882E-04 0.294E-03
0.256E+02 0.176E+02 -.390E+03 -.358E+02 -.113E+02 0.402E+03 0.102E+02 -.631E+01 -.123E+02 0.136E-03 0.302E-04 -.522E-04
-.360E+02 0.227E+02 0.127E+03 0.458E+02 -.302E+02 -.112E+03 -.977E+01 0.743E+01 -.144E+02 -.295E-04 0.133E-03 0.285E-04
0.404E+02 -.937E+02 -.621E+03 -.512E+02 0.936E+02 0.596E+03 0.110E+02 0.120E+00 0.239E+02 0.132E-03 0.367E-03 0.828E-03
-.232E+02 -.528E+02 0.301E+03 0.288E+02 0.659E+02 -.312E+03 -.563E+01 -.131E+02 0.113E+02 0.559E-04 0.109E-03 0.176E-03
0.761E+02 -.134E+03 -.879E+03 -.841E+02 0.146E+03 0.899E+03 0.100E+02 -.131E+02 -.191E+02 -.236E-03 0.421E-03 0.112E-02
-.934E+01 0.927E+02 -.953E+03 0.152E+02 -.987E+02 0.971E+03 -.591E+01 0.544E+01 -.180E+02 -.158E-03 -.938E-04 0.964E-03
0.146E+01 0.128E+02 -.479E+03 -.240E+02 0.695E+01 0.471E+03 0.225E+02 -.198E+02 0.794E+01 0.247E-04 -.238E-03 0.397E-03
-.777E+02 -.158E+03 -.950E+03 0.104E+03 0.151E+03 0.978E+03 -.264E+02 0.720E+01 -.279E+02 0.470E-04 -.434E-04 0.677E-03
-.905E+02 0.104E+02 -.931E+03 0.111E+03 0.212E+02 0.941E+03 -.207E+02 -.316E+02 -.101E+02 -.259E-05 -.231E-04 0.121E-02
0.973E+02 -.153E+03 -.707E+03 -.113E+03 0.176E+03 0.680E+03 0.154E+02 -.230E+02 0.267E+02 -.341E-04 0.370E-03 0.987E-03
-.161E+02 -.351E+02 -.922E+03 -.129E+02 0.459E+02 0.942E+03 0.276E+02 -.100E+02 -.188E+02 -.230E-03 0.220E-03 0.692E-03
0.983E+02 -.977E+02 -.655E+03 -.127E+03 0.118E+03 0.682E+03 0.245E+02 -.179E+02 -.296E+02 -.560E-03 0.437E-03 0.701E-03
-.120E+02 -.497E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.386E-05 -.405E-04 -.542E-04
-.436E+02 -.177E+02 0.210E+03 0.474E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.570E-05 -.343E-04 -.895E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.531E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.151E-04 0.145E-05 -.321E-04
-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.107E-04 0.368E-04 -.121E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.140E-04 -.497E-04 -.258E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.126E-04 -.418E-04 -.467E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.287E-04 -.190E-04 0.644E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.313E-05 0.530E-04 -.746E-04
-.349E+02 0.378E+02 -.269E+02 0.408E+02 -.407E+02 0.225E+02 -.583E+01 0.288E+01 0.437E+01 0.249E-04 -.499E-04 0.116E-04
0.461E+02 0.540E+02 -.967E+02 -.519E+02 -.586E+02 0.934E+02 0.583E+01 0.460E+01 0.334E+01 0.574E-04 -.806E-05 0.132E-03
0.475E+02 -.763E+02 -.145E+03 -.525E+02 0.829E+02 0.145E+03 0.498E+01 -.662E+01 0.538E+00 0.367E-04 -.874E-04 0.121E-03
-.265E+02 0.753E+02 -.164E+03 0.291E+02 -.830E+02 0.164E+03 -.262E+01 0.773E+01 -.565E+00 0.128E-04 0.236E-04 0.191E-03
0.287E+02 -.220E+01 -.206E+03 -.322E+02 -.372E+00 0.213E+03 0.351E+01 0.257E+01 -.706E+01 0.202E-04 0.628E-04 0.182E-03
-.891E+02 0.518E+01 -.172E+03 0.992E+02 -.583E+01 0.176E+03 -.866E+01 0.560E+00 -.349E+01 -.382E-04 0.521E-04 0.543E-04
-.619E+02 0.276E+02 -.125E+03 0.728E+02 -.336E+02 0.126E+03 -.854E+01 0.466E+01 -.179E+01 -.836E-04 0.443E-04 0.659E-04
0.409E+02 -.266E+02 -.673E+02 -.410E+02 0.264E+02 0.651E+02 0.223E+01 -.574E+00 0.536E+01 -.580E-04 0.587E-04 0.150E-03
-----------------------------------------------------------------------------------------------
-.128E+03 -.242E+02 0.103E+03 0.142E-13 -.462E-13 0.355E-12 0.128E+03 0.242E+02 -.103E+03 -.622E-03 0.441E-03 0.212E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.007767 0.081922 0.100515
3.65212 1.18156 7.18930 -0.085920 -0.052816 -0.057235
2.94950 0.85487 14.25899 0.023113 -0.020883 -0.046125
0.98910 3.84707 3.50002 -0.006975 -0.018837 -0.010224
0.92085 3.69558 10.83033 -0.055860 0.531008 -0.582819
3.43530 3.58730 5.34971 -0.010533 0.012007 -0.060055
3.37218 3.35340 12.55786 -0.011877 0.066408 0.085076
1.26609 6.12413 8.94221 -0.114877 -0.241124 0.261987
3.70954 6.05660 7.17783 -0.031620 0.002878 0.061150
3.18968 5.74011 14.45581 0.436537 -0.085339 0.350079
1.11662 8.70475 3.42756 0.000507 -0.008726 -0.018397
0.87078 8.50959 10.85368 0.360827 -0.175742 -0.034332
3.51474 8.46827 5.34655 -0.020123 -0.031571 -0.069414
3.38291 8.17136 12.63113 0.015488 -0.043336 0.043702
6.09869 1.66134 9.05363 0.036507 -0.032982 -0.211022
8.48284 0.93746 7.21389 0.073591 -0.032797 -0.091145
7.93870 1.17776 14.45030 0.004680 -0.014312 -0.044930
5.82459 3.56938 3.47336 0.043657 -0.009175 0.011490
5.85726 4.11193 10.79327 -0.273593 0.845159 -0.160354
8.26296 3.36034 5.36980 0.010082 0.064605 -0.064159
8.18666 3.43253 12.55481 0.021590 0.001879 -0.011619
6.17059 6.58832 9.01652 -0.061895 -0.077067 0.125985
8.54518 5.86533 7.14066 0.076370 0.017941 0.037388
7.95566 6.37730 15.22434 0.093454 0.101029 -0.068446
5.89578 8.44666 3.45139 0.048887 -0.007344 0.027645
5.76001 8.98597 10.84576 0.374135 -0.666274 0.578463
8.36136 8.25931 5.29831 0.011808 0.001618 -0.083318
8.21363 8.32792 12.75632 0.020906 0.005236 -0.048192
9.40159 3.75616 15.26047 0.078378 -0.027419 -0.054687
5.29819 2.12166 15.17869 -0.102341 -0.159696 -0.122869
5.53944 5.00998 16.29645 -2.703200 0.888992 -2.501340
0.70693 0.14143 2.41478 -0.017423 -0.012589 0.013489
0.80354 0.27316 10.26625 -0.115191 0.005157 -0.061692
2.94701 2.33916 6.28181 0.005359 0.013674 0.024062
2.89345 1.81152 12.93040 0.023289 -0.037659 -0.024718
1.51405 2.61122 2.51433 0.001664 0.034942 0.002906
1.53129 2.68814 9.71572 -0.029364 -0.184013 -0.083442
4.08418 4.76374 6.26957 0.020499 -0.074781 -0.018494
3.51159 4.24282 13.92736 -0.028206 -0.181052 -0.177117
4.54227 3.00340 4.30632 0.038938 -0.019957 -0.001176
4.37915 3.64663 11.25426 -0.466192 -0.696277 1.129496
2.17960 4.23687 4.54798 -0.043942 0.020569 0.008270
1.95254 3.96988 12.01568 -0.026604 -0.007387 -0.020100
2.61443 0.67776 8.34077 0.035163 -0.005505 -0.027199
1.48688 0.65551 14.94591 -0.046232 0.007234 0.027666
0.14594 1.40314 7.86828 -0.044578 0.025754 -0.037348
8.74933 2.22526 15.43136 -0.020497 0.030071 0.023887
0.50429 5.06347 2.56386 -0.009346 -0.014382 0.014090
0.70026 5.12930 10.09721 -0.307435 0.192957 -0.519000
3.01379 7.22496 6.27768 -0.012920 0.056957 -0.020127
3.70167 6.70337 13.23441 -0.013961 0.064295 -0.072627
1.62502 7.42434 2.49227 0.004591 0.003393 0.015378
1.41301 7.57706 9.64875 -0.035973 0.131573 0.028048
4.11910 9.66193 6.27926 0.020807 -0.029839 0.013614
3.68545 9.21062 13.84641 0.002291 0.029043 -0.011666
4.65353 7.88023 4.34164 0.021814 0.004576 0.019128
4.29534 8.47306 11.32413 0.191511 -0.004387 -0.060930
2.28489 9.10392 4.49575 -0.017869 0.026013 0.022345
1.83504 8.39726 12.16714 -0.043559 0.011697 -0.022100
2.70938 5.61923 8.39061 0.075628 0.020714 -0.084948
0.28934 6.25201 7.65414 -0.022947 0.066093 -0.095089
8.91703 5.19617 15.92254 0.031177 -0.058777 0.131982
5.44646 9.61874 2.44216 0.012068 -0.008520 0.004567
5.61774 0.77526 10.33697 0.072043 -0.049560 0.251832
7.97477 1.89250 6.00260 -0.027325 0.029881 0.029017
7.65969 1.95385 13.03140 0.009406 0.003480 0.004861
6.34807 2.30089 2.53032 -0.008548 0.023768 -0.002021
6.42912 3.15709 9.60395 0.088706 -0.059065 0.188337
8.57548 4.32833 6.63677 -0.012173 -0.093198 -0.044350
9.02683 4.15355 13.72294 -0.013412 -0.007348 -0.025050
9.51132 3.20221 4.34874 0.058497 -0.030556 -0.008278
9.23204 3.17467 11.40587 1.085583 -0.338637 -1.735150
6.98899 3.94268 4.55149 -0.051526 0.013899 0.001490
6.89258 4.23436 12.04860 0.004799 0.017845 -0.001940
7.40348 0.94330 8.42361 -0.094055 0.023748 0.074686
6.50498 0.97175 15.23763 0.018095 0.002892 0.030384
4.96210 1.80524 7.91040 0.072228 0.016475 0.084300
3.83582 1.49289 15.49524 0.015593 0.015824 0.033955
5.40975 4.75821 2.47045 -0.008328 0.001473 -0.019073
5.73783 5.63544 10.25661 -0.183971 0.057920 -0.332043
8.05979 6.77225 5.88408 -0.033716 0.046397 -0.004247
8.21285 6.98374 13.70303 0.000930 0.005828 -0.023549
6.38818 7.16377 2.51243 0.009985 0.013762 0.004061
6.32809 8.08806 9.62085 -0.014444 0.122730 -0.059299
8.67768 9.19784 6.59030 0.011104 -0.027957 0.009015
8.64506 9.52369 13.90920 -0.006134 0.030253 0.025119
9.60864 8.12604 4.27782 0.066842 -0.025175 0.011064
9.13650 8.06737 11.37972 -0.706444 0.429854 1.661780
7.09137 8.85605 4.48321 -0.057739 0.037294 -0.010148
6.76811 8.81909 12.15815 -0.007299 0.000952 -0.000185
7.57319 6.05444 8.42243 -0.019379 -0.007053 -0.012760
6.49275 5.67162 15.16371 0.170872 0.056456 -0.376190
5.07830 6.63346 7.82361 0.006668 0.021012 -0.054178
4.00797 5.76751 15.88797 1.965437 -0.906749 0.958128
5.56499 3.39078 16.14779 0.001916 -0.483139 -0.086818
5.24974 2.54134 13.58003 -0.004383 0.028622 -0.043367
8.05549 7.56044 16.35156 0.009368 0.015656 0.031975
1.17740 3.57986 15.80373 -0.022562 0.005705 0.014086
1.67011 6.24858 14.76851 -0.068482 0.051054 -0.022270
5.97167 5.33918 17.77291 -1.321980 0.725708 1.354256
3.53136 6.78086 18.73439 -4.463756 2.241871 -2.448899
1.01464 1.08523 2.51103 0.002900 -0.016878 -0.011150
1.95568 2.89529 1.69761 0.007229 -0.015283 -0.001586
0.94436 5.95778 2.56480 0.010380 0.011551 -0.009171
2.05618 7.67303 1.65822 -0.000233 -0.015300 0.004845
5.78160 0.81113 2.52924 0.002059 -0.015962 -0.025136
6.72430 2.56641 1.67514 0.000588 -0.012074 0.008066
5.78424 5.68039 2.53562 0.012787 0.019145 -0.007478
6.77779 7.41649 1.65929 0.004491 -0.017343 0.009703
5.99294 2.17131 13.05328 0.030175 -0.005394 -0.020909
0.80094 0.10405 14.52090 0.005648 0.003165 0.000554
7.46231 8.32430 16.25816 0.006981 0.005713 0.013424
1.46930 2.64747 15.85754 0.011397 -0.002141 0.002820
1.27986 5.93256 15.60237 0.012075 -0.002193 0.034522
6.85018 5.27289 18.10001 1.469571 -0.084373 0.496950
4.33265 6.33753 18.86009 2.367534 -1.427155 -0.685592
3.17204 6.85498 17.72717 2.071974 -0.762231 3.247653
-----------------------------------------------------------------------------------
total drift: 0.086597 0.019795 0.004779
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5114125265 eV
energy without entropy= -846.5230083656 energy(sigma->0) = -846.51527781
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.983 0.500 2.114
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 0.605 0.924 0.471 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.626 0.976 0.497 2.098
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 0.623 0.985 0.516 2.124
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 2.049
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.948 0.472 2.040
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.438 1.938
29 0.624 0.960 0.478 2.062
30 0.626 0.973 0.491 2.090
31 0.622 0.967 0.493 2.082
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 4.227
35 1.237 2.977 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.237 3.000 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 1.235 2.990 0.006 4.231
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 1.233 2.999 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.232
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.955 0.006 4.201
63 1.239 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 1.237 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.243 2.969 0.008 4.220
79 1.239 2.972 0.009 4.221
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.974 0.005 4.208
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 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.992 0.007 4.238
93 1.231 3.007 0.005 4.242
94 1.238 2.931 0.005 4.174
95 1.232 2.997 0.005 4.234
96 1.244 2.986 0.010 4.240
97 1.244 2.955 0.011 4.210
98 1.245 2.959 0.011 4.214
99 1.244 2.960 0.011 4.215
100 1.234 3.021 0.011 4.266
101 1.240 2.934 0.013 4.187
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.153 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 0.159 0.007 0.001 0.167
116 0.170 0.007 0.001 0.178
117 0.128 0.003 0.000 0.132
--------------------------------------------------
tot 108.11 239.37 16.13 363.62
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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): 1083.181
User time (sec): 890.086
System time (sec): 193.095
Elapsed time (sec): 1084.909
Maximum memory used (kb): 942504.
Average memory used (kb): N/A
Minor page faults: 310433
Major page faults: 0
Voluntary context switches: 23928