./iterations/neb0_image01_iter28_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 04:50:20
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.344 0.536- 43 1.64 39 1.64 35 1.66 41 1.67
8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.588 0.618- 39 1.62 99 1.63 51 1.64 94 1.67
11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.838 0.539- 57 1.62 51 1.63 55 1.63 59 1.63
15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.840 0.352 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.655 0.650- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.855 0.544- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.216 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.565 0.515 0.694- 94 1.62 92 1.64 95 1.65 100 1.65
32 0.073 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.028 0.438- 12 1.62 1 1.63
34 0.302 0.240 0.268- 2 1.63 6 1.63
35 0.298 0.186 0.552- 3 1.64 7 1.66
36 0.155 0.268 0.107- 103 0.97 4 1.67
37 0.157 0.276 0.415- 1 1.62 5 1.62
38 0.419 0.489 0.268- 9 1.62 6 1.63
39 0.360 0.435 0.595- 10 1.62 7 1.64
40 0.466 0.308 0.184- 6 1.63 18 1.63
41 0.449 0.374 0.480- 19 1.62 7 1.67
42 0.224 0.435 0.194- 6 1.63 4 1.63
43 0.200 0.407 0.513- 5 1.60 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.152 0.068 0.638- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.897 0.229 0.659- 17 1.65 29 1.67
48 0.052 0.520 0.109- 104 1.00 4 1.61
49 0.072 0.526 0.431- 5 1.63 8 1.63
50 0.309 0.741 0.268- 9 1.63 13 1.63
51 0.381 0.688 0.566- 14 1.63 10 1.64
52 0.167 0.762 0.106- 105 0.97 11 1.67
53 0.145 0.778 0.412- 12 1.62 8 1.62
54 0.423 0.992 0.268- 2 1.63 13 1.63
55 0.378 0.945 0.591- 3 1.62 14 1.63
56 0.478 0.809 0.185- 13 1.63 25 1.63
57 0.441 0.870 0.483- 26 1.62 14 1.62
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.188 0.862 0.519- 14 1.63 12 1.63
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.916 0.534 0.680- 29 1.66 24 1.68
63 0.559 0.987 0.104- 106 1.00 25 1.61
64 0.577 0.080 0.441- 26 1.62 15 1.63
65 0.818 0.194 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 21 1.64 17 1.64
67 0.651 0.236 0.108- 107 0.97 18 1.67
68 0.660 0.324 0.410- 15 1.63 19 1.63
69 0.880 0.444 0.283- 23 1.62 20 1.62
70 0.926 0.427 0.586- 21 1.61 29 1.63
71 0.976 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.717 0.405 0.194- 20 1.62 18 1.63
74 0.707 0.435 0.514- 21 1.60 19 1.63
75 0.760 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.099 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.393 0.152 0.661- 30 1.62 3 1.65
79 0.555 0.488 0.105- 108 1.00 18 1.61
80 0.589 0.578 0.438- 19 1.62 22 1.62
81 0.827 0.695 0.251- 23 1.62 27 1.63
82 0.843 0.717 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.887 0.978 0.594- 17 1.66 28 1.72
87 0.986 0.834 0.183- 27 1.62 11 1.62
88 0.938 0.828 0.486- 12 1.63 28 1.68
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.668 0.581 0.646- 24 1.63 31 1.64
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.419 0.587 0.680- 31 1.62 10 1.67
95 0.570 0.347 0.689- 30 1.62 31 1.65
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 0.674- 113 0.98 29 1.62
99 0.176 0.642 0.631- 114 0.97 10 1.63
100 0.611 0.549 0.760- 115 0.98 31 1.65
101 0.361 0.695 0.799- 117 0.96 116 0.97
102 0.104 0.111 0.107- 32 1.00
103 0.201 0.297 0.072- 36 0.97
104 0.097 0.611 0.109- 48 1.00
105 0.211 0.787 0.071- 52 0.97
106 0.593 0.083 0.108- 63 1.00
107 0.690 0.263 0.072- 67 0.97
108 0.594 0.583 0.108- 79 1.00
109 0.696 0.761 0.071- 83 0.97
110 0.615 0.223 0.557- 96 0.98
111 0.082 0.011 0.620- 45 0.98
112 0.766 0.855 0.694- 97 0.97
113 0.151 0.271 0.677- 98 0.98
114 0.130 0.609 0.666- 99 0.97
115 0.708 0.539 0.770- 100 0.98
116 0.447 0.646 0.800- 101 0.97
117 0.343 0.696 0.759- 101 0.96
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
0.302366710 0.087562480 0.608526250
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346044740 0.344271090 0.536054480
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.331588730 0.588380730 0.618425150
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347180600 0.838361820 0.539242560
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814561680 0.121040440 0.616759300
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840065330 0.352429320 0.535847090
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817318750 0.654919700 0.649776130
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.842937820 0.855040930 0.544397310
0.965204340 0.385670110 0.651266370
0.543297580 0.216401630 0.647719300
0.565054560 0.515190430 0.693924580
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297824790 0.185754360 0.551760980
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360418020 0.435149660 0.594692270
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200132800 0.407169990 0.513043520
0.268303470 0.069554680 0.356021960
0.152022110 0.067986680 0.637875670
0.014977020 0.143995640 0.335854020
0.897399500 0.228945770 0.658640300
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.380996820 0.687998550 0.565760530
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377967020 0.945110230 0.590995460
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188299240 0.861675030 0.519434580
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.916459520 0.533785600 0.679942540
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.785961860 0.200709860 0.556149980
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.925929630 0.426707510 0.585738650
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707316390 0.434911600 0.514275440
0.759774050 0.096805540 0.359557990
0.667639280 0.098974290 0.650355950
0.509230030 0.185260820 0.337651730
0.393282620 0.152176140 0.661428030
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.842990430 0.717260990 0.584819050
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887301020 0.977644370 0.593630270
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694391040 0.905231960 0.519016950
0.777189760 0.621330640 0.359507640
0.667875650 0.581189930 0.646059790
0.521155360 0.680751250 0.333947090
0.418762870 0.587215610 0.679803450
0.570191350 0.346799520 0.688905770
0.538970290 0.261284590 0.579642930
0.827048570 0.776071190 0.697986380
0.121163640 0.367106240 0.674391500
0.175585810 0.641717520 0.631199600
0.610861560 0.549218100 0.760289410
0.361086270 0.695419150 0.799045950
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
0.615400400 0.223471210 0.557220420
0.081809850 0.011154900 0.619731410
0.766419980 0.854710040 0.694262290
0.150752930 0.271324610 0.676674750
0.130069900 0.609446690 0.665695570
0.707933520 0.538712990 0.770347280
0.447456570 0.646316610 0.800189620
0.343252630 0.695820030 0.758883290
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
0.30236671 0.08756248 0.60852625
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34604474 0.34427109 0.53605448
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33158873 0.58838073 0.61842515
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34718060 0.83836182 0.53924256
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81456168 0.12104044 0.61675930
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84006533 0.35242932 0.53584709
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81731875 0.65491970 0.64977613
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84293782 0.85504093 0.54439731
0.96520434 0.38567011 0.65126637
0.54329758 0.21640163 0.64771930
0.56505456 0.51519043 0.69392458
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29782479 0.18575436 0.55176098
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36041802 0.43514966 0.59469227
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20013280 0.40716999 0.51304352
0.26830347 0.06955468 0.35602196
0.15202211 0.06798668 0.63787567
0.01497702 0.14399564 0.33585402
0.89739950 0.22894577 0.65864030
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38099682 0.68799855 0.56576053
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37796702 0.94511023 0.59099546
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18829924 0.86167503 0.51943458
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91645952 0.53378560 0.67994254
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78596186 0.20070986 0.55614998
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92592963 0.42670751 0.58573865
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70731639 0.43491160 0.51427544
0.75977405 0.09680554 0.35955799
0.66763928 0.09897429 0.65035595
0.50923003 0.18526082 0.33765173
0.39328262 0.15217614 0.66142803
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84299043 0.71726099 0.58481905
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88730102 0.97764437 0.59363027
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69439104 0.90523196 0.51901695
0.77718976 0.62133064 0.35950764
0.66787565 0.58118993 0.64605979
0.52115536 0.68075125 0.33394709
0.41876287 0.58721561 0.67980345
0.57019135 0.34679952 0.68890577
0.53897029 0.26128459 0.57964293
0.82704857 0.77607119 0.69798638
0.12116364 0.36710624 0.67439150
0.17558581 0.64171752 0.63119960
0.61086156 0.54921810 0.76028941
0.36108627 0.69541915 0.79904595
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
0.61540040 0.22347121 0.55722042
0.08180985 0.01115490 0.61973141
0.76641998 0.85471004 0.69426229
0.15075293 0.27132461 0.67667475
0.13006990 0.60944669 0.66569557
0.70793352 0.53871299 0.77034728
0.44745657 0.64631661 0.80018962
0.34325263 0.69582003 0.75888329
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94635798 0.85323683 14.25635826
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37197068 3.35468767 12.55851282
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23110669 5.73337011 14.48826652
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38303886 8.16926585 12.63320214
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93734967 1.17945678 14.44923952
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18586540 3.43418407 12.55365415
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.96421544 6.38174713 15.22274725
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21385586 8.33179244 12.75396597
9.40525995 3.75809297 15.25766011
5.29406547 2.10868673 15.17456049
5.50607245 5.02018041 16.25704300
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.90210006 1.81004993 12.92647968
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51202852 4.24023753 13.93226020
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95015805 3.96759468 12.01941941
2.61443487 0.67776306 8.34076855
1.48135209 0.66248397 14.94394708
0.14594088 1.40313959 7.86828051
8.74454790 2.23092085 15.43041418
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.71255493 6.70407803 13.25445665
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68303159 9.20945652 13.84565252
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83484805 8.39643723 12.16914712
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93027483 5.20137770 15.92947625
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.65866387 1.95578110 13.02930376
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02255461 4.15797452 13.72249766
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89231725 4.23791780 12.04828044
7.40348147 0.94330416 8.42360953
6.50569079 0.96443715 15.23633108
4.96210037 1.80524071 7.91039668
3.83227170 1.48285300 15.49572423
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.21436851 6.98922061 13.70095356
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64614508 9.52647959 13.90738000
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76636850 8.82086989 12.15936302
7.57318572 6.05444458 8.42242995
6.50799405 5.66330066 15.13568202
5.07830460 6.63345802 7.82360556
4.08055941 5.72201681 15.92621769
5.55612698 3.37932550 16.13946393
5.25189898 2.54604066 13.57968908
8.05902592 7.56228602 16.35220155
1.18065728 3.57720068 15.79942826
1.71096432 6.25310086 14.78754224
5.95243052 5.35175692 17.81181700
3.51854016 6.77638673 18.71979282
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
5.99665843 2.17757498 13.05438169
0.79718136 0.10869692 14.51886916
7.46824154 8.32856814 16.26495477
1.46898479 2.64387382 15.85291951
1.26744273 5.93864357 15.59570279
6.89833076 5.24939176 18.04744956
4.36016000 6.29791587 18.74658636
3.34476347 6.78029303 17.77887488
--------------------------------------------------------------------------------------------------------
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 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1352 (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) : 0.4231198E+04 (-0.2386377E+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 = 45829.88477464
-Hartree energ DENC = -75934.84129509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79406804
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01182415
eigenvalues EBANDS = -1936.68771017
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.19792968 eV
energy without entropy = 4231.20975383 energy(sigma->0) = 4231.20187106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4662089E+04 (-0.4558943E+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 = 45829.88477464
-Hartree energ DENC = -75934.84129509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79406804
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01405128
eigenvalues EBANDS = -6598.80307493
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.89155965 eV
energy without entropy = -430.90561093 energy(sigma->0) = -430.89624341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5126219E+03 (-0.5104236E+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 = 45829.88477464
-Hartree energ DENC = -75934.84129509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79406804
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01870588
eigenvalues EBANDS = -7111.42962187
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.51345200 eV
energy without entropy = -943.53215787 energy(sigma->0) = -943.51968729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1220387E+02 (-0.1215843E+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 = 45829.88477464
-Hartree energ DENC = -75934.84129509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79406804
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01814956
eigenvalues EBANDS = -7123.63293414
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.71732059 eV
energy without entropy = -955.73547015 energy(sigma->0) = -955.72337044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4014337E+00 (-0.4008931E+00)
number of electron 559.9999768 magnetization
augmentation part 51.8918488 magnetization
Broyden mixing:
rms(total) = 0.81250E+01 rms(broyden)= 0.81194E+01
rms(prec ) = 0.84367E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.88477464
-Hartree energ DENC = -75934.84129509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79406804
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01795170
eigenvalues EBANDS = -7124.03416995
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.11875426 eV
energy without entropy = -956.13670595 energy(sigma->0) = -956.12473815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081175E+03 (-0.4712189E+02)
number of electron 559.9999815 magnetization
augmentation part 42.2461194 magnetization
Broyden mixing:
rms(total) = 0.37642E+01 rms(broyden)= 0.37619E+01
rms(prec ) = 0.37969E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
1.1343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.88477464
-Hartree energ DENC = -77241.14586009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.79436182
PAW double counting = 45910.48106057 -45513.85120154
entropy T*S EENTRO = 0.01159650
eigenvalues EBANDS = -5769.89318645
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.00128357 eV
energy without entropy = -848.01288007 energy(sigma->0) = -848.00514907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4704104E+00 (-0.1441698E+01)
number of electron 559.9999817 magnetization
augmentation part 41.5667364 magnetization
Broyden mixing:
rms(total) = 0.14624E+01 rms(broyden)= 0.14622E+01
rms(prec ) = 0.14903E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
1.2787 1.2787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.88477464
-Hartree energ DENC = -77449.00876787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.95416422
PAW double counting = 65564.16899224 -65167.20603066
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5573.05277253
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.53087313 eV
energy without entropy = -847.54246897 energy(sigma->0) = -847.53473841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3347768E+00 (-0.9623477E-01)
number of electron 559.9999816 magnetization
augmentation part 41.7805567 magnetization
Broyden mixing:
rms(total) = 0.59341E+00 rms(broyden)= 0.59340E+00
rms(prec ) = 0.61065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5585
1.0865 1.0865 2.5026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.88477464
-Hartree energ DENC = -77545.71202170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.93142427
PAW double counting = 75609.22889718 -75212.31966002
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5479.93827751
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19609631 eV
energy without entropy = -847.20769215 energy(sigma->0) = -847.19996159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4454346E-01 (-0.4103954E-01)
number of electron 559.9999816 magnetization
augmentation part 41.7054542 magnetization
Broyden mixing:
rms(total) = 0.85734E-01 rms(broyden)= 0.85691E-01
rms(prec ) = 0.96112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
2.5197 1.0379 1.0379 1.4150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.88477464
-Hartree energ DENC = -77669.71649682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85824657
PAW double counting = 83461.42083600 -83065.08590131
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5361.24177876
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15155285 eV
energy without entropy = -847.16314869 energy(sigma->0) = -847.15541813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6752350E-02 (-0.7036210E-02)
number of electron 559.9999816 magnetization
augmentation part 41.6620948 magnetization
Broyden mixing:
rms(total) = 0.58835E-01 rms(broyden)= 0.58806E-01
rms(prec ) = 0.66948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3875
2.5539 1.6755 1.0274 1.0274 0.6533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.88477464
-Hartree energ DENC = -77692.67252688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40455373
PAW double counting = 83006.58015664 -82610.20805831
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5338.87597185
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15830520 eV
energy without entropy = -847.16990104 energy(sigma->0) = -847.16217048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.2950255E-04 (-0.6476562E-03)
number of electron 559.9999816 magnetization
augmentation part 41.6757773 magnetization
Broyden mixing:
rms(total) = 0.33162E-01 rms(broyden)= 0.33159E-01
rms(prec ) = 0.41895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4766
2.4973 2.2624 1.0317 1.0317 1.0184 1.0184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.88477464
-Hartree energ DENC = -77703.30382788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50898526
PAW double counting = 82795.71950201 -82399.26564324
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5328.43083332
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15827570 eV
energy without entropy = -847.16987154 energy(sigma->0) = -847.16214098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.1596416E-02 (-0.6966101E-03)
number of electron 559.9999816 magnetization
augmentation part 41.6763968 magnetization
Broyden mixing:
rms(total) = 0.11671E-01 rms(broyden)= 0.11659E-01
rms(prec ) = 0.20610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5029
2.9495 2.5193 1.1465 1.1465 0.8993 0.9295 0.9295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.88477464
-Hartree energ DENC = -77720.05342891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64754291
PAW double counting = 82476.29333536 -82079.77350772
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5311.88735523
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15987212 eV
energy without entropy = -847.17146795 energy(sigma->0) = -847.16373739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3370098E-02 (-0.4205412E-03)
number of electron 559.9999816 magnetization
augmentation part 41.6816173 magnetization
Broyden mixing:
rms(total) = 0.13329E-01 rms(broyden)= 0.13323E-01
rms(prec ) = 0.17450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5021
3.1187 2.5407 1.1560 1.1560 1.1396 1.1396 0.8832 0.8832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.88477464
-Hartree energ DENC = -77732.30502800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71731296
PAW double counting = 82382.23667818 -81985.66934591
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5299.75640092
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16324221 eV
energy without entropy = -847.17483805 energy(sigma->0) = -847.16710749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.3916583E-02 (-0.2768572E-03)
number of electron 559.9999816 magnetization
augmentation part 41.6807164 magnetization
Broyden mixing:
rms(total) = 0.93091E-02 rms(broyden)= 0.93008E-02
rms(prec ) = 0.12195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6045
3.5289 2.4066 2.2872 1.1294 1.1294 0.9082 1.0213 1.0150 1.0150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.88477464
-Hartree energ DENC = -77739.45448195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74422327
PAW double counting = 82429.57139765 -82033.00357095
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5292.63826829
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16715880 eV
energy without entropy = -847.17875463 energy(sigma->0) = -847.17102408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.4897293E-02 (-0.1224546E-03)
number of electron 559.9999816 magnetization
augmentation part 41.6791125 magnetization
Broyden mixing:
rms(total) = 0.36271E-02 rms(broyden)= 0.36211E-02
rms(prec ) = 0.53675E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7089
4.7863 2.7719 2.4853 1.0754 1.0754 1.0868 1.0868 0.9189 0.9189 0.8833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.88477464
-Hartree energ DENC = -77748.12610868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77705941
PAW double counting = 82529.54253023 -82132.98120731
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5283.99787121
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17205609 eV
energy without entropy = -847.18365193 energy(sigma->0) = -847.17592137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2153496E-02 (-0.4107767E-04)
number of electron 559.9999816 magnetization
augmentation part 41.6776560 magnetization
Broyden mixing:
rms(total) = 0.35752E-02 rms(broyden)= 0.35738E-02
rms(prec ) = 0.42526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7029
5.2953 2.8173 2.4712 1.0039 1.0039 1.1355 1.1355 1.0230 1.0230 0.8579
0.9658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.88477464
-Hartree energ DENC = -77752.06325536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78217784
PAW double counting = 82542.92211698 -82146.36528240
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5280.06350812
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17420958 eV
energy without entropy = -847.18580542 energy(sigma->0) = -847.17807486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1023037E-02 (-0.1686433E-04)
number of electron 559.9999816 magnetization
augmentation part 41.6777745 magnetization
Broyden mixing:
rms(total) = 0.23797E-02 rms(broyden)= 0.23783E-02
rms(prec ) = 0.28636E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7319
5.6425 2.8249 2.4583 1.3741 1.3741 1.2622 1.0538 1.0538 0.8826 0.8826
0.9871 0.9871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.88477464
-Hartree energ DENC = -77753.17288193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77794678
PAW double counting = 82528.49509373 -82131.93893210
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.95000058
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17523262 eV
energy without entropy = -847.18682846 energy(sigma->0) = -847.17909790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2337
total energy-change (2. order) :-0.7476907E-03 (-0.2629631E-05)
number of electron 559.9999816 magnetization
augmentation part 41.6780027 magnetization
Broyden mixing:
rms(total) = 0.13104E-02 rms(broyden)= 0.13102E-02
rms(prec ) = 0.16785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8678
6.8763 3.2322 2.5160 2.4727 0.9633 0.9633 1.1848 1.1848 1.0397 1.0397
0.8685 0.9703 0.9703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.88477464
-Hartree energ DENC = -77753.87866975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77447757
PAW double counting = 82517.80040381 -82121.24519712
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.24053630
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17598031 eV
energy without entropy = -847.18757615 energy(sigma->0) = -847.17984559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2634
total energy-change (2. order) :-0.5294420E-03 (-0.3550847E-05)
number of electron 559.9999816 magnetization
augmentation part 41.6783496 magnetization
Broyden mixing:
rms(total) = 0.73484E-03 rms(broyden)= 0.73426E-03
rms(prec ) = 0.88310E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8635
7.0807 3.3951 2.6244 2.4752 1.2756 1.2756 0.9876 0.9876 1.0304 1.0304
0.8763 0.8763 1.0865 1.0865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.88477464
-Hartree energ DENC = -77754.57121482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77178030
PAW double counting = 82510.93292181 -82114.37850703
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.54503148
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17650975 eV
energy without entropy = -847.18810559 energy(sigma->0) = -847.18037503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.1018409E-03 (-0.3409954E-05)
number of electron 559.9999816 magnetization
augmentation part 41.6781114 magnetization
Broyden mixing:
rms(total) = 0.69888E-03 rms(broyden)= 0.69767E-03
rms(prec ) = 0.77128E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8255
7.3679 3.5365 2.8117 2.4740 1.2746 1.2746 0.9844 0.9844 1.1253 1.1253
0.9525 0.8521 0.8521 0.8832 0.8832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.88477464
-Hartree energ DENC = -77754.71616482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77476348
PAW double counting = 82512.04202668 -82115.48737219
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.40340622
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17661159 eV
energy without entropy = -847.18820743 energy(sigma->0) = -847.18047687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3062405E-04 (-0.3779719E-06)
number of electron 559.9999816 magnetization
augmentation part 41.6782617 magnetization
Broyden mixing:
rms(total) = 0.60589E-03 rms(broyden)= 0.60585E-03
rms(prec ) = 0.65195E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8196
7.3869 3.7196 2.8329 2.4540 1.4788 1.3279 1.3279 1.0550 1.0550 0.8520
0.8967 0.8967 0.9709 0.9709 0.9444 0.9444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.88477464
-Hartree energ DENC = -77754.76800863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77438285
PAW double counting = 82511.37112835 -82114.81547135
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.35221491
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17664222 eV
energy without entropy = -847.18823806 energy(sigma->0) = -847.18050750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1781336E-04 (-0.2018225E-06)
number of electron 559.9999816 magnetization
augmentation part 41.6782765 magnetization
Broyden mixing:
rms(total) = 0.29863E-03 rms(broyden)= 0.29852E-03
rms(prec ) = 0.33222E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9028
7.8626 4.6393 2.9303 2.4819 2.1684 1.2830 1.2830 0.9992 0.9992 1.0227
1.0227 0.8739 0.8739 0.9973 0.9973 0.9566 0.9566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.88477464
-Hartree energ DENC = -77754.80376619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77501003
PAW double counting = 82513.28351743 -82116.72737146
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.31759132
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17666003 eV
energy without entropy = -847.18825587 energy(sigma->0) = -847.18052531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8421070E-05 (-0.1588389E-06)
number of electron 559.9999816 magnetization
augmentation part 41.6782765 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45829.88477464
-Hartree energ DENC = -77754.86405131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77554233
PAW double counting = 82513.97432199 -82117.41787773
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.25814520
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17666845 eV
energy without entropy = -847.18826429 energy(sigma->0) = -847.18053373
--------------------------------------------------------------------------------------------------------
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 -90.3085 2 -90.2998 3 -90.2555 4 -89.9476 5 -90.0637
6 -90.2177 7 -90.4329 8 -90.1811 9 -90.2403 10 -90.2749
11 -89.9184 12 -90.4446 13 -90.2046 14 -90.3758 15 -90.4603
16 -90.2805 17 -91.1939 18 -89.9637 19 -90.4014 20 -90.1891
21 -90.4722 22 -90.2444 23 -90.1709 24 -90.6400 25 -89.9412
26 -90.5902 27 -90.1825 28 -91.1978 29 -90.7855 30 -90.6885
31 -90.5180 32 -75.4322 33 -76.3151 34 -76.1498 35 -76.0131
36 -76.4476 37 -76.1237 38 -76.1412 39 -75.9626 40 -76.0571
41 -76.2429 42 -76.0649 43 -75.7099 44 -76.1970 45 -76.3148
46 -76.1963 47 -76.7458 48 -75.4619 49 -75.9688 50 -76.1005
51 -76.1890 52 -76.4120 53 -76.2162 54 -76.1578 55 -76.2341
56 -76.0439 57 -76.3601 58 -76.0439 59 -76.3796 60 -76.1189
61 -76.0712 62 -76.5041 63 -75.4642 64 -76.5209 65 -76.1316
66 -76.9378 67 -76.5028 68 -76.4341 69 -76.1149 70 -76.5994
71 -76.0671 72 -76.3741 73 -76.0523 74 -76.5477 75 -76.2749
76 -76.7902 77 -76.2920 78 -76.3971 79 -75.4911 80 -76.1140
81 -76.0858 82 -76.5136 83 -76.4837 84 -76.2491 85 -76.1581
86 -76.9450 87 -76.0420 88 -76.5387 89 -76.0339 90 -76.4954
91 -76.1793 92 -76.2892 93 -76.1894 94 -76.3884 95 -76.5831
96 -76.5994 97 -76.2886 98 -76.4000 99 -76.0752 100 -76.3976
101 -74.7800 102 -38.9199 103 -40.6564 104 -38.9555 105 -40.6045
106 -38.9374 107 -40.7082 108 -38.9664 109 -40.6857 110 -40.5084
111 -40.3215 112 -40.5583 113 -40.2966 114 -40.1825 115 -40.5601
116 -38.7740 117 -39.0380
E-fermi : -1.2929 XC(G=0): -6.1510 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8787 2.00000
3 -21.8693 2.00000
4 -21.7291 2.00000
5 -21.6369 2.00000
6 -21.6149 2.00000
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114 -7.9916 2.00000
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149 -5.6897 2.00000
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159 -5.3911 2.00000
160 -5.3884 2.00000
161 -5.3782 2.00000
162 -5.3635 2.00000
163 -5.3507 2.00000
164 -5.3111 2.00000
165 -5.2437 2.00000
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184 -4.7941 2.00000
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195 -4.5314 2.00000
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199 -4.4445 2.00000
200 -4.4270 2.00000
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202 -4.3889 2.00000
203 -4.3539 2.00000
204 -4.3349 2.00000
205 -4.3193 2.00000
206 -4.2923 2.00000
207 -4.2804 2.00000
208 -4.2520 2.00000
209 -4.2446 2.00000
210 -4.2140 2.00000
211 -4.1856 2.00000
212 -4.1616 2.00000
213 -4.1343 2.00000
214 -4.1106 2.00000
215 -4.0820 2.00000
216 -4.0486 2.00000
217 -4.0211 2.00000
218 -3.9739 2.00000
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232 -3.6964 2.00000
233 -3.6680 2.00000
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236 -3.6005 2.00000
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240 -3.4970 2.00000
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242 -3.4636 2.00000
243 -3.4303 2.00000
244 -3.4201 2.00000
245 -3.4033 2.00000
246 -3.3785 2.00000
247 -3.3693 2.00000
248 -3.3438 2.00000
249 -3.3108 2.00000
250 -3.3058 2.00000
251 -3.2771 2.00000
252 -3.2514 2.00000
253 -3.2379 2.00000
254 -3.2158 2.00000
255 -3.1971 2.00000
256 -3.1680 2.00000
257 -3.1451 2.00000
258 -3.1342 2.00000
259 -3.1012 2.00000
260 -3.0774 2.00000
261 -3.0740 2.00000
262 -3.0531 2.00000
263 -3.0315 2.00000
264 -3.0088 2.00000
265 -2.9969 2.00000
266 -2.9854 2.00000
267 -2.9678 2.00000
268 -2.9487 2.00000
269 -2.8701 2.00000
270 -2.8421 2.00000
271 -2.8081 2.00000
272 -2.7542 2.00000
273 -2.7205 2.00000
274 -2.6912 2.00000
275 -2.6569 2.00000
276 -2.5557 2.00000
277 -2.4975 2.00000
278 -2.4626 2.00000
279 -2.4197 2.00000
280 -1.4612 1.99997
281 2.5454 -0.00000
282 3.1392 -0.00000
283 3.6238 -0.00000
284 4.0007 -0.00000
285 4.3712 0.00000
286 4.4691 0.00000
287 4.4995 0.00000
288 4.5674 0.00000
289 4.6080 0.00000
290 4.8030 0.00000
291 4.8394 0.00000
292 5.0891 0.00000
293 5.1622 0.00000
294 5.1948 0.00000
295 5.2390 0.00000
296 5.2912 0.00000
297 5.3619 0.00000
298 5.3777 0.00000
299 5.4425 0.00000
300 5.4828 0.00000
301 5.5882 0.00000
302 5.6330 0.00000
303 5.7126 0.00000
304 5.7169 0.00000
305 5.8532 0.00000
306 5.9081 0.00000
307 5.9793 0.00000
308 6.0268 0.00000
309 6.0797 0.00000
310 6.1125 0.00000
311 6.1901 0.00000
312 6.2239 0.00000
313 6.2520 0.00000
314 6.2602 0.00000
315 6.3379 0.00000
316 6.3520 0.00000
317 6.3705 0.00000
318 6.4136 0.00000
319 6.4503 0.00000
320 6.5182 0.00000
321 6.5460 0.00000
322 6.5604 0.00000
323 6.5684 0.00000
324 6.5912 0.00000
325 6.6339 0.00000
326 6.6506 0.00000
327 6.6614 0.00000
328 6.7542 0.00000
329 6.7645 0.00000
330 6.8040 0.00000
331 6.8269 0.00000
332 6.8384 0.00000
333 6.8533 0.00000
334 6.8771 0.00000
335 6.8871 0.00000
336 6.9233 0.00000
337 6.9854 0.00000
338 7.0039 0.00000
339 7.0507 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4287 2.00000
2 -21.9533 2.00000
3 -21.8041 2.00000
4 -21.6964 2.00000
5 -21.6843 2.00000
6 -21.5916 2.00000
7 -21.5497 2.00000
8 -21.5080 2.00000
9 -21.4294 2.00000
10 -21.3820 2.00000
11 -21.3510 2.00000
12 -21.3132 2.00000
13 -21.2944 2.00000
14 -21.2868 2.00000
15 -21.2578 2.00000
16 -21.2355 2.00000
17 -21.1979 2.00000
18 -21.1756 2.00000
19 -20.9705 2.00000
20 -20.9629 2.00000
21 -20.8504 2.00000
22 -20.8244 2.00000
23 -20.7966 2.00000
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25 -20.7000 2.00000
26 -20.6792 2.00000
27 -20.6459 2.00000
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30 -20.5190 2.00000
31 -20.4498 2.00000
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35 -20.3136 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.210 26.807 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.807 37.412 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
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-0.082 0.047 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.005 0.736 0.003
-0.032 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57489.53569 57433.40724-69093.24668 -96.45370 433.36709 -162.01091
Hartree 67426.63482 67137.99198-56809.64277 -3.85529 459.55443 -106.35867
E(xc) -2610.97626 -2609.46367 -2611.02414 0.55112 -0.14757 -0.35935
Local ************************118001.83138 101.97146 -911.08909 238.66777
n-local -800.03930 -795.64231 -781.44956 -10.93143 -4.24409 0.05618
augment 335.36601 332.25761 329.57222 1.14025 1.53464 1.88466
Kinetic 10531.27623 10480.26658 10438.55389 15.21389 23.01093 26.95630
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.5727537 -24.6533355 -41.8084717 7.6363042 1.9863368 -1.1640155
in kB -12.6566289 -17.7563587 -30.1122021 5.4999842 1.4306425 -0.8383724
external PRESSURE = -20.1750632 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.487E+01 0.111E+02 0.733E+02 -.441E+01 -.103E+02 -.732E+02 -.447E+00 -.741E+00 -.420E-01 -.174E-04 -.115E-03 -.270E-03
0.231E+01 0.782E+01 0.231E+03 -.247E+01 -.761E+01 -.231E+03 0.772E-01 -.258E+00 -.308E+00 -.142E-04 -.541E-04 0.172E-03
0.444E+02 0.565E+02 -.458E+03 -.444E+02 -.575E+02 0.458E+03 -.332E-02 0.998E+00 0.161E+00 -.256E-05 -.318E-03 0.401E-03
0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.106E-03 -.834E-04 0.203E-03
0.186E+02 0.219E+00 -.775E+02 -.157E+02 0.118E+01 0.780E+02 -.292E+01 -.874E+00 -.116E+01 -.120E-03 -.851E-04 -.514E-03
0.814E+01 0.283E+00 0.375E+03 -.796E+01 -.101E+00 -.375E+03 -.188E+00 -.170E+00 0.291E+00 -.761E-04 -.348E-04 0.401E-03
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-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.495E-05 -.760E-04 0.159E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.447E-05 0.272E-04 0.272E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.520E-06 0.633E-04 -.806E-04
-.350E+02 0.377E+02 -.270E+02 0.408E+02 -.406E+02 0.226E+02 -.585E+01 0.286E+01 0.436E+01 -.247E-04 -.437E-04 0.223E-04
0.458E+02 0.543E+02 -.967E+02 -.516E+02 -.589E+02 0.933E+02 0.581E+01 0.461E+01 0.334E+01 -.130E-04 -.116E-03 0.695E-04
0.471E+02 -.763E+02 -.146E+03 -.521E+02 0.829E+02 0.145E+03 0.497E+01 -.664E+01 0.481E+00 -.987E-04 -.986E-05 0.140E-03
-.260E+02 0.752E+02 -.164E+03 0.286E+02 -.830E+02 0.164E+03 -.259E+01 0.774E+01 -.566E+00 0.525E-04 -.651E-04 0.277E-03
0.318E+02 -.260E+01 -.203E+03 -.357E+02 0.545E-01 0.210E+03 0.395E+01 0.254E+01 -.682E+01 0.107E-05 0.549E-04 0.384E-03
-.872E+02 0.796E+01 -.163E+03 0.945E+02 -.864E+01 0.165E+03 -.773E+01 0.747E+00 -.218E+01 -.766E-04 0.824E-04 0.124E-03
-.560E+02 0.250E+02 -.121E+03 0.638E+02 -.293E+02 0.122E+03 -.735E+01 0.415E+01 -.436E+00 -.157E-03 0.818E-04 0.111E-03
0.340E+02 -.231E+02 -.512E+02 -.361E+02 0.234E+02 0.417E+02 0.175E+01 -.125E+00 0.860E+01 -.526E-04 0.605E-04 0.275E-03
-----------------------------------------------------------------------------------------------
-.142E+03 -.205E+02 0.100E+03 0.711E-13 -.412E-12 0.931E-12 0.142E+03 0.205E+02 -.100E+03 -.615E-03 0.807E-03 0.258E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.010828 0.080441 0.069572
3.65212 1.18156 7.18930 -0.085145 -0.053240 -0.084780
2.94636 0.85324 14.25636 -0.019235 -0.002402 -0.012132
0.98910 3.84707 3.50002 -0.007003 -0.017814 -0.037406
0.92085 3.69558 10.83033 -0.058236 0.526974 -0.583330
3.43530 3.58730 5.34971 -0.010877 0.012044 -0.088409
3.37197 3.35469 12.55851 0.024770 0.020351 0.026512
1.26609 6.12413 8.94221 -0.113152 -0.243823 0.227797
3.70954 6.05660 7.17783 -0.030557 0.002350 0.031769
3.23111 5.73337 14.48827 -0.052724 0.076891 0.022734
1.11662 8.70475 3.42756 0.000880 -0.009162 -0.045372
0.87078 8.50959 10.85368 0.362440 -0.180135 -0.044276
3.51474 8.46827 5.34655 -0.019922 -0.030941 -0.097751
3.38304 8.16927 12.63320 0.057391 -0.131763 0.054231
6.09869 1.66134 9.05363 0.035589 -0.040571 -0.232149
8.48284 0.93746 7.21389 0.068924 -0.035976 -0.118437
7.93735 1.17946 14.44924 0.031232 0.006933 -0.027006
5.82459 3.56938 3.47336 0.044049 -0.007718 -0.018608
5.85726 4.11193 10.79327 -0.252604 0.856607 -0.181466
8.26296 3.36034 5.36980 0.008784 0.067196 -0.092757
8.18587 3.43418 12.55365 0.001552 0.017339 0.000086
6.17059 6.58832 9.01652 -0.060251 -0.083289 0.102451
8.54518 5.86533 7.14066 0.070629 0.014197 0.009860
7.96422 6.38175 15.22275 0.060394 -0.006529 -0.010260
5.89578 8.44666 3.45139 0.049592 -0.008986 -0.001878
5.76001 8.98597 10.84576 0.388181 -0.648101 0.559287
8.36136 8.25931 5.29831 0.010703 0.004312 -0.111913
8.21386 8.33179 12.75397 0.009677 0.005431 0.000261
9.40526 3.75809 15.25766 -0.010536 0.010211 0.028308
5.29407 2.10869 15.17456 -0.002336 -0.008920 -0.020753
5.50607 5.02018 16.25704 0.563748 -0.222393 0.232862
0.70693 0.14143 2.41478 -0.016866 -0.015413 0.023443
0.80354 0.27316 10.26625 -0.111451 -0.007065 -0.040617
2.94701 2.33916 6.28181 0.005315 0.006795 0.038055
2.90210 1.81005 12.92648 -0.018411 -0.044880 0.010105
1.51405 2.61122 2.51433 0.000499 0.037794 0.012642
1.53129 2.68814 9.71572 -0.027447 -0.170688 -0.065264
4.08418 4.76374 6.26957 0.020782 -0.067421 -0.004029
3.51203 4.24024 13.93226 0.049107 -0.056018 -0.003232
4.54227 3.00340 4.30632 0.031652 -0.020585 0.013545
4.37915 3.64663 11.25426 -0.503163 -0.674118 1.165639
2.17960 4.23687 4.54798 -0.037114 0.019898 0.022485
1.95016 3.96759 12.01942 0.002350 0.002337 -0.010053
2.61443 0.67776 8.34077 0.027064 -0.005725 -0.012388
1.48135 0.66248 14.94395 0.000317 -0.003144 -0.032890
0.14594 1.40314 7.86828 -0.035693 0.026697 -0.021329
8.74455 2.23092 15.43041 -0.010525 0.007321 -0.004403
0.50429 5.06347 2.56386 -0.008641 -0.017763 0.024750
0.70026 5.12930 10.09721 -0.297533 0.182183 -0.497341
3.01379 7.22496 6.27768 -0.013091 0.049683 -0.005610
3.71255 6.70408 13.25446 0.086620 0.060426 0.071786
1.62502 7.42434 2.49227 0.003238 0.006997 0.025223
1.41301 7.57706 9.64875 -0.033892 0.140385 0.048057
4.11910 9.66193 6.27926 0.020823 -0.023146 0.027472
3.68303 9.20946 13.84565 0.000872 0.040675 0.017590
4.65353 7.88023 4.34164 0.014433 0.004259 0.033952
4.29534 8.47306 11.32413 0.118822 -0.064474 0.014697
2.28489 9.10392 4.49575 -0.011253 0.025489 0.036673
1.83485 8.39644 12.16915 -0.012229 -0.036288 -0.029702
2.70938 5.61923 8.39061 0.067666 0.020515 -0.068786
0.28934 6.25201 7.65414 -0.014320 0.066943 -0.078623
8.93027 5.20138 15.92948 0.018190 -0.026352 -0.018001
5.44646 9.61874 2.44216 0.012185 -0.011290 0.015673
5.61774 0.77526 10.33697 0.066731 -0.056880 0.257144
7.97477 1.89250 6.00260 -0.025961 0.023242 0.042875
7.65866 1.95578 13.02930 0.009731 -0.015152 0.022249
6.34807 2.30089 2.53032 -0.009669 0.026571 0.008482
6.42912 3.15709 9.60395 0.084974 -0.052904 0.202471
8.57548 4.32833 6.63677 -0.010494 -0.086327 -0.030302
9.02255 4.15797 13.72250 0.026835 0.013193 -0.002020
9.51132 3.20221 4.34874 0.051754 -0.032470 0.005595
9.23204 3.17467 11.40587 1.088837 -0.334310 -1.731532
6.98899 3.94268 4.55149 -0.043876 0.012937 0.016710
6.89232 4.23792 12.04828 0.009963 -0.000581 -0.010197
7.40348 0.94330 8.42361 -0.098760 0.025494 0.086843
6.50569 0.96444 15.23633 -0.003508 -0.020738 -0.012824
4.96210 1.80524 7.91040 0.077815 0.018246 0.096512
3.83227 1.48285 15.49572 0.005819 0.000502 -0.018746
5.40975 4.75821 2.47045 -0.008126 -0.002634 -0.006361
5.73783 5.63544 10.25661 -0.194038 0.059962 -0.330267
8.05979 6.77225 5.88408 -0.032303 0.039880 0.009786
8.21437 6.98922 13.70095 0.065614 0.006579 -0.026882
6.38818 7.16377 2.51243 0.008804 0.018293 0.015562
6.32809 8.08806 9.62085 -0.015544 0.128850 -0.044191
8.67768 9.19784 6.59030 0.012381 -0.021373 0.023468
8.64615 9.52648 13.90738 0.001788 0.044376 0.010051
9.60864 8.12604 4.27782 0.059926 -0.026798 0.025008
9.13650 8.06737 11.37972 -0.687185 0.445371 1.625053
7.09137 8.85605 4.48321 -0.050345 0.036799 0.004653
6.76637 8.82087 12.15936 0.001568 -0.001050 -0.013246
7.57319 6.05444 8.42243 -0.024655 -0.005019 0.000207
6.50799 5.66330 15.13568 -0.086383 -0.081089 -0.021084
5.07830 6.63346 7.82361 0.012134 0.022674 -0.041404
4.08056 5.72202 15.92622 -0.556618 0.202826 -0.249418
5.55613 3.37933 16.13946 0.056935 0.054424 -0.036191
5.25190 2.54604 13.57969 -0.028356 -0.031238 -0.045879
8.05903 7.56229 16.35220 -0.000033 -0.010120 0.004633
1.18066 3.57720 15.79943 0.003419 0.014389 -0.007691
1.71096 6.25310 14.78754 0.119856 0.005777 0.143307
5.95243 5.35176 17.81182 0.046184 0.110267 -0.230223
3.51854 6.77639 18.71979 -0.116403 0.145911 0.787840
1.01464 1.08523 2.51103 0.002829 -0.016191 -0.013743
1.95568 2.89529 1.69761 0.007163 -0.015354 -0.005612
0.94436 5.95778 2.56480 0.010492 0.012174 -0.012180
2.05618 7.67303 1.65822 -0.000174 -0.016182 0.000812
5.78160 0.81113 2.52924 0.002131 -0.015096 -0.027964
6.72430 2.56641 1.67514 0.000084 -0.011948 0.003290
5.78424 5.68039 2.53562 0.012856 0.019748 -0.011189
6.77779 7.41649 1.65929 0.003828 -0.018564 0.004230
5.99666 2.17757 13.05438 0.028119 -0.015368 -0.042078
0.79718 0.10870 14.51887 -0.010248 0.004057 0.006789
7.46824 8.32857 16.26495 0.004791 0.002047 0.008943
1.46898 2.64387 15.85292 0.012137 -0.021475 0.007107
1.26744 5.93864 15.59570 0.066568 -0.005896 0.046419
6.89833 5.24939 18.04745 -0.436810 0.067088 -0.115357
4.36016 6.29792 18.74659 0.410376 -0.169505 0.220644
3.34476 6.78029 17.77887 -0.338046 0.099042 -0.866664
-----------------------------------------------------------------------------------
total drift: 0.097690 0.029895 -0.001963
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1766684533 eV
energy without entropy= -847.1882642932 energy(sigma->0) = -847.18053373
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.984 0.500 2.114
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.471 1.998
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.962 0.486 2.070
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.115
13 0.619 0.975 0.508 2.102
14 0.622 0.981 0.512 2.115
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
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 1.032 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.946 0.470 2.035
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 0.900 0.440 1.941
29 0.623 0.959 0.477 2.059
30 0.627 0.975 0.493 2.095
31 0.624 0.968 0.490 2.082
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.237 2.977 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.002 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 2.970 0.010 4.219
46 1.230 3.004 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.987 0.005 4.226
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.950 0.006 4.197
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.220
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.974 0.005 4.209
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.986 0.006 4.232
93 1.231 3.007 0.005 4.242
94 1.238 2.972 0.006 4.216
95 1.233 2.990 0.005 4.227
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 4.215
99 1.244 2.959 0.011 4.213
100 1.239 2.956 0.010 4.204
101 1.251 2.947 0.016 4.214
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.149 0.006 0.000 0.155
116 0.157 0.006 0.000 0.164
117 0.162 0.006 0.000 0.169
--------------------------------------------------
tot 108.14 239.32 16.12 363.57
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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): 1024.869
User time (sec): 847.891
System time (sec): 176.977
Elapsed time (sec): 1027.125
Maximum memory used (kb): 944552.
Average memory used (kb): N/A
Minor page faults: 305881
Major page faults: 0
Voluntary context switches: 21785