iterations/neb0_image01_iter81_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.02 03:54:49
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.344 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.588 0.618- 39 1.62 99 1.63 51 1.64 94 1.65
11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.348 0.838 0.539- 51 1.62 57 1.62 55 1.63 59 1.63
15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.841 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.819 0.654 0.649- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.844 0.856 0.544- 82 1.64 90 1.64 88 1.67 86 1.72
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.544 0.215 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.567 0.514 0.692- 92 1.63 94 1.63 100 1.64 95 1.64
32 0.073 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.028 0.438- 12 1.62 1 1.63
34 0.302 0.240 0.268- 2 1.63 6 1.63
35 0.296 0.186 0.551- 3 1.64 7 1.66
36 0.155 0.268 0.107- 103 0.97 4 1.67
37 0.157 0.276 0.415- 1 1.62 5 1.62
38 0.419 0.489 0.268- 9 1.62 6 1.63
39 0.361 0.435 0.594- 10 1.62 7 1.64
40 0.466 0.308 0.184- 6 1.63 18 1.63
41 0.449 0.374 0.480- 19 1.62 7 1.67
42 0.224 0.435 0.194- 6 1.63 4 1.63
43 0.200 0.408 0.513- 5 1.60 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.151 0.069 0.637- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.659- 17 1.65 29 1.67
48 0.052 0.520 0.109- 104 1.00 4 1.61
49 0.072 0.526 0.431- 5 1.63 8 1.63
50 0.309 0.741 0.268- 9 1.63 13 1.63
51 0.384 0.689 0.566- 14 1.62 10 1.64
52 0.167 0.762 0.106- 105 0.97 11 1.67
53 0.145 0.778 0.412- 12 1.62 8 1.62
54 0.423 0.992 0.268- 2 1.63 13 1.63
55 0.377 0.946 0.591- 3 1.62 14 1.63
56 0.478 0.809 0.185- 13 1.63 25 1.63
57 0.441 0.870 0.483- 26 1.62 14 1.62
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.189 0.858 0.519- 14 1.63 12 1.64
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.917 0.533 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 0.202 0.556- 21 1.64 17 1.64
67 0.651 0.236 0.108- 107 0.97 18 1.67
68 0.660 0.324 0.410- 15 1.63 19 1.63
69 0.880 0.444 0.283- 23 1.62 20 1.62
70 0.928 0.427 0.586- 21 1.61 29 1.63
71 0.976 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.717 0.405 0.194- 20 1.62 18 1.63
74 0.707 0.435 0.514- 21 1.60 19 1.63
75 0.760 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.393 0.153 0.661- 30 1.62 3 1.65
79 0.555 0.488 0.105- 108 1.00 18 1.61
80 0.589 0.578 0.438- 19 1.62 22 1.62
81 0.827 0.695 0.251- 23 1.62 27 1.63
82 0.847 0.718 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.889 0.979 0.593- 17 1.66 28 1.72
87 0.986 0.834 0.183- 27 1.62 11 1.62
88 0.938 0.828 0.486- 12 1.63 28 1.67
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.695 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.670 0.578 0.644- 24 1.63 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.419 0.587 0.679- 31 1.63 10 1.65
95 0.574 0.346 0.688- 30 1.62 31 1.64
96 0.538 0.258 0.578- 110 0.98 30 1.65
97 0.826 0.774 0.698- 112 0.97 24 1.64
98 0.122 0.366 0.674- 113 0.98 29 1.62
99 0.178 0.644 0.633- 114 0.97 10 1.63
100 0.608 0.557 0.757- 115 0.97 31 1.64
101 0.365 0.693 0.801- 116 0.98 117 0.98
102 0.104 0.111 0.107- 32 1.00
103 0.201 0.297 0.072- 36 0.97
104 0.097 0.611 0.109- 48 1.00
105 0.211 0.787 0.071- 52 0.97
106 0.593 0.083 0.108- 63 1.00
107 0.690 0.263 0.072- 67 0.97
108 0.594 0.583 0.108- 79 1.00
109 0.696 0.761 0.071- 83 0.97
110 0.616 0.223 0.556- 96 0.98
111 0.081 0.011 0.620- 45 0.98
112 0.767 0.854 0.694- 97 0.97
113 0.151 0.271 0.676- 98 0.98
114 0.137 0.609 0.668- 99 0.97
115 0.701 0.542 0.770- 100 0.97
116 0.454 0.647 0.802- 101 0.98
117 0.347 0.693 0.759- 101 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.129125880 0.127357420 0.385736240
0.374795030 0.121255970 0.306871980
0.301552520 0.087902940 0.608159080
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.345867900 0.343862900 0.535852240
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.332189250 0.588461300 0.618117440
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347667690 0.837770290 0.539311820
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.815176170 0.121451050 0.616655050
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840532580 0.353449860 0.535911140
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.818903030 0.653903500 0.649127140
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843640890 0.855618960 0.544342600
0.966018650 0.385751720 0.651230970
0.543950000 0.215034940 0.646771650
0.567221200 0.514424870 0.691826210
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.296098270 0.185687280 0.551277730
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360834070 0.434973140 0.594285940
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200329130 0.407696080 0.512921370
0.268303470 0.069554680 0.356021960
0.151195260 0.068594060 0.637460000
0.014977020 0.143995640 0.335854020
0.896908040 0.229621480 0.658761320
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.383947730 0.688720120 0.566280710
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377187430 0.945620030 0.590781220
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188582860 0.858486220 0.519269100
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.917435270 0.533318820 0.679999360
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786460380 0.201779050 0.556267730
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.927560870 0.427221460 0.585606750
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707488820 0.435250200 0.514247940
0.759774050 0.096805540 0.359557990
0.667967250 0.097376750 0.649717820
0.509230030 0.185260820 0.337651730
0.393091350 0.152966800 0.660860440
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.846523980 0.717921980 0.584590250
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.888578740 0.978640690 0.593328770
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694681560 0.905228970 0.519025570
0.777189760 0.621330640 0.359507640
0.670257630 0.578056930 0.643586500
0.521155360 0.680751250 0.333947090
0.419140740 0.586579200 0.678759360
0.573981650 0.346081200 0.687531150
0.537852580 0.257669140 0.578448290
0.825862690 0.773870300 0.697921210
0.122226510 0.366492330 0.673994550
0.178365130 0.643883000 0.633310100
0.607506480 0.557010670 0.757352970
0.365320900 0.693010330 0.800616040
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
0.616127160 0.222892610 0.556155530
0.080705770 0.011496360 0.619596060
0.766877610 0.853726130 0.694231860
0.151384740 0.270522610 0.676459860
0.136821220 0.609148600 0.668273370
0.701259660 0.542045920 0.769848670
0.454426700 0.646658310 0.801975240
0.346789430 0.693110200 0.759347580
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
0.30155252 0.08790294 0.60815908
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34586790 0.34386290 0.53585224
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33218925 0.58846130 0.61811744
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34766769 0.83777029 0.53931182
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81517617 0.12145105 0.61665505
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84053258 0.35344986 0.53591114
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81890303 0.65390350 0.64912714
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84364089 0.85561896 0.54434260
0.96601865 0.38575172 0.65123097
0.54395000 0.21503494 0.64677165
0.56722120 0.51442487 0.69182621
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29609827 0.18568728 0.55127773
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36083407 0.43497314 0.59428594
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20032913 0.40769608 0.51292137
0.26830347 0.06955468 0.35602196
0.15119526 0.06859406 0.63746000
0.01497702 0.14399564 0.33585402
0.89690804 0.22962148 0.65876132
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38394773 0.68872012 0.56628071
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37718743 0.94562003 0.59078122
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18858286 0.85848622 0.51926910
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91743527 0.53331882 0.67999936
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78646038 0.20177905 0.55626773
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92756087 0.42722146 0.58560675
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70748882 0.43525020 0.51424794
0.75977405 0.09680554 0.35955799
0.66796725 0.09737675 0.64971782
0.50923003 0.18526082 0.33765173
0.39309135 0.15296680 0.66086044
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84652398 0.71792198 0.58459025
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88857874 0.97864069 0.59332877
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69468156 0.90522897 0.51902557
0.77718976 0.62133064 0.35950764
0.67025763 0.57805693 0.64358650
0.52115536 0.68075125 0.33394709
0.41914074 0.58657920 0.67875936
0.57398165 0.34608120 0.68753115
0.53785258 0.25766914 0.57844829
0.82586269 0.77387030 0.69792121
0.12222651 0.36649233 0.67399455
0.17836513 0.64388300 0.63331010
0.60750648 0.55701067 0.75735297
0.36532090 0.69301033 0.80061604
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
0.61612716 0.22289261 0.55615553
0.08070577 0.01149636 0.61959606
0.76687761 0.85372613 0.69423186
0.15138474 0.27052261 0.67645986
0.13682122 0.60914860 0.66827337
0.70125966 0.54204592 0.76984867
0.45442670 0.64665831 0.80197524
0.34678943 0.69311020 0.75934758
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.93842425 0.85655438 14.24775632
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37024750 3.35071013 12.55377481
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23695835 5.73415521 14.48105759
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38778523 8.16350179 12.63482474
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.94333746 1.18345790 14.44679718
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.19041843 3.44412854 12.55515470
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97965317 6.37184495 15.20754292
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.22070680 8.33742494 12.75268424
9.41319485 3.75888820 15.25683077
5.30042286 2.09536927 15.15235925
5.52718488 5.01272055 16.20788306
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.88527629 1.80939628 12.91515825
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51608264 4.23851747 13.92274083
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95207115 3.97272107 12.01655772
2.61443487 0.67776306 8.34076855
1.47329500 0.66840247 14.93420889
0.14594088 1.40313959 7.86828051
8.73975895 2.23750518 15.43324940
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.74130954 6.71110924 13.26664326
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.67543502 9.21442417 13.84063337
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83761173 8.36536444 12.16527031
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93978285 5.19682924 15.93080741
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66352161 1.96619963 13.03206237
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.03844994 4.16298262 13.71940754
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89399746 4.24121723 12.04763618
7.40348147 0.94330416 8.42360953
6.50888663 0.94887021 15.22138118
4.96210037 1.80524071 7.91039668
3.83040790 1.49055745 15.48242691
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.24880055 6.99566151 13.69559331
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.65859559 9.53618805 13.90031656
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76919942 8.82084076 12.15956497
7.57318572 6.05444458 8.42242995
6.53120483 5.63277170 15.07773857
5.07830460 6.63345802 7.82360556
4.08424150 5.71581543 15.90175708
5.59306087 3.37232596 16.10725977
5.24100765 2.51081055 13.55170143
8.04747033 7.54083984 16.35067477
1.19101423 3.57121854 15.79012864
1.73804690 6.27420199 14.83698636
5.91973754 5.42769021 17.74302303
3.55980375 6.75291442 18.75657639
1.01463687 1.08523349 2.51103380
1.95567547 2.89529433 1.69761093
0.94436278 5.95777508 2.56479939
2.05617790 7.67303333 1.65822080
5.78160430 0.81113337 2.52924437
6.72430354 2.56640706 1.67514073
5.78423829 5.68039249 2.53561693
6.77778728 7.41648702 1.65928746
6.00374021 2.17193692 13.02943379
0.78642285 0.11202421 14.51569822
7.47270083 8.31898060 16.26424186
1.47514135 2.63605888 15.84788513
1.33322975 5.93573889 15.65609466
6.83329853 5.28186890 18.03576829
4.42807918 6.30124550 18.78841929
3.37922718 6.75388758 17.78975211
--------------------------------------------------------------------------------------------------------
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 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1349
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4232487E+04 (-0.2386394E+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 = 46043.54060734
-Hartree energ DENC = -76148.33731822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85841881
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00603289
eigenvalues EBANDS = -1935.62889030
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.48670115 eV
energy without entropy = 4232.49273403 energy(sigma->0) = 4232.48871211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4663074E+04 (-0.4560301E+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 = 46043.54060734
-Hartree energ DENC = -76148.33731822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85841881
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02548025
eigenvalues EBANDS = -6598.73471731
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.58761272 eV
energy without entropy = -430.61309297 energy(sigma->0) = -430.59610614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129047E+03 (-0.5106798E+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 = 46043.54060734
-Hartree energ DENC = -76148.33731822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85841881
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01180968
eigenvalues EBANDS = -7111.62577328
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.49233926 eV
energy without entropy = -943.50414894 energy(sigma->0) = -943.49627582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1220041E+02 (-0.1215543E+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 = 46043.54060734
-Hartree energ DENC = -76148.33731822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85841881
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01177626
eigenvalues EBANDS = -7123.82614994
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.69274934 eV
energy without entropy = -955.70452560 energy(sigma->0) = -955.69667476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4009095E+00 (-0.4003783E+00)
number of electron 559.9999822 magnetization
augmentation part 51.8823851 magnetization
Broyden mixing:
rms(total) = 0.81260E+01 rms(broyden)= 0.81203E+01
rms(prec ) = 0.84375E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.54060734
-Hartree energ DENC = -76148.33731822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85841881
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01176897
eigenvalues EBANDS = -7124.22705214
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.09365884 eV
energy without entropy = -956.10542781 energy(sigma->0) = -956.09758183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080338E+03 (-0.4707881E+02)
number of electron 559.9999845 magnetization
augmentation part 42.2404802 magnetization
Broyden mixing:
rms(total) = 0.37641E+01 rms(broyden)= 0.37618E+01
rms(prec ) = 0.37968E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1349
1.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.54060734
-Hartree energ DENC = -77453.41579710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.82190002
PAW double counting = 45924.35657473 -45527.72037404
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5771.37149333
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.05981557 eV
energy without entropy = -848.07141138 energy(sigma->0) = -848.06368084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4649990E+00 (-0.1441050E+01)
number of electron 559.9999846 magnetization
augmentation part 41.5605150 magnetization
Broyden mixing:
rms(total) = 0.14623E+01 rms(broyden)= 0.14621E+01
rms(prec ) = 0.14903E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2795
1.2795 1.2795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.54060734
-Hartree energ DENC = -77661.97800888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.98643398
PAW double counting = 65602.70806905 -65205.74052540
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5573.84015950
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.59481659 eV
energy without entropy = -847.60641243 energy(sigma->0) = -847.59868187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.3384794E+00 (-0.9630820E-01)
number of electron 559.9999846 magnetization
augmentation part 41.7750405 magnetization
Broyden mixing:
rms(total) = 0.59237E+00 rms(broyden)= 0.59235E+00
rms(prec ) = 0.60967E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
1.0864 1.0864 2.4997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.54060734
-Hartree energ DENC = -77759.25123279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.96124288
PAW double counting = 75667.50459546 -75270.59011899
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5480.15019792
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.25633719 eV
energy without entropy = -847.26793303 energy(sigma->0) = -847.26020247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4721097E-01 (-0.4116093E-01)
number of electron 559.9999846 magnetization
augmentation part 41.6995575 magnetization
Broyden mixing:
rms(total) = 0.85584E-01 rms(broyden)= 0.85539E-01
rms(prec ) = 0.96226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4991
2.5226 1.0366 1.0366 1.4007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.54060734
-Hartree energ DENC = -77883.61022833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.87486473
PAW double counting = 83506.12246115 -83109.78240915
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5361.08318878
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20912621 eV
energy without entropy = -847.22072206 energy(sigma->0) = -847.21299150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.6386639E-02 (-0.6985392E-02)
number of electron 559.9999846 magnetization
augmentation part 41.6570876 magnetization
Broyden mixing:
rms(total) = 0.59075E-01 rms(broyden)= 0.59047E-01
rms(prec ) = 0.67385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3856
2.5556 1.6609 1.0258 1.0258 0.6597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.54060734
-Hartree energ DENC = -77906.83384139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42910082
PAW double counting = 83079.67514899 -82683.29818287
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5338.45711258
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21551285 eV
energy without entropy = -847.22710870 energy(sigma->0) = -847.21937813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1568563E-03 (-0.6422772E-03)
number of electron 559.9999846 magnetization
augmentation part 41.6702901 magnetization
Broyden mixing:
rms(total) = 0.33072E-01 rms(broyden)= 0.33069E-01
rms(prec ) = 0.42049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4789
2.5000 2.2764 1.0290 1.0290 1.0197 1.0197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.54060734
-Hartree energ DENC = -77917.74771563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53466874
PAW double counting = 82863.26243000 -82466.80313959
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5327.73097369
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21535600 eV
energy without entropy = -847.22695184 energy(sigma->0) = -847.21922128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1495371E-02 (-0.7069459E-03)
number of electron 559.9999846 magnetization
augmentation part 41.6709417 magnetization
Broyden mixing:
rms(total) = 0.11666E-01 rms(broyden)= 0.11654E-01
rms(prec ) = 0.20762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5073
2.9672 2.5199 1.1497 1.1497 0.9060 0.9293 0.9293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.54060734
-Hartree energ DENC = -77935.01285587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67605222
PAW double counting = 82537.76406292 -82141.23634179
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5310.67714302
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21685137 eV
energy without entropy = -847.22844721 energy(sigma->0) = -847.22071665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3431654E-02 (-0.4414236E-03)
number of electron 559.9999846 magnetization
augmentation part 41.6760069 magnetization
Broyden mixing:
rms(total) = 0.13483E-01 rms(broyden)= 0.13477E-01
rms(prec ) = 0.17591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5040
3.1385 2.5397 1.1444 1.1444 1.1498 1.1498 0.8826 0.8826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.54060734
-Hartree energ DENC = -77947.62923454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74700522
PAW double counting = 82445.50932977 -82048.93451226
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5298.18224539
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22028302 eV
energy without entropy = -847.23187887 energy(sigma->0) = -847.22414830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4017131E-02 (-0.2758170E-03)
number of electron 559.9999846 magnetization
augmentation part 41.6750839 magnetization
Broyden mixing:
rms(total) = 0.93755E-02 rms(broyden)= 0.93674E-02
rms(prec ) = 0.12253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6077
3.5144 2.4268 2.2752 1.1424 1.1424 0.8963 1.0292 1.0213 1.0213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.54060734
-Hartree energ DENC = -77954.85907896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77340373
PAW double counting = 82495.14967977 -82098.57570995
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5290.98196891
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22430015 eV
energy without entropy = -847.23589600 energy(sigma->0) = -847.22816544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.5013216E-02 (-0.1265191E-03)
number of electron 559.9999846 magnetization
augmentation part 41.6731081 magnetization
Broyden mixing:
rms(total) = 0.37129E-02 rms(broyden)= 0.37067E-02
rms(prec ) = 0.54162E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7207
4.8768 2.7813 2.4846 1.0790 1.0790 1.0888 1.0888 0.9255 0.9255 0.8777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.54060734
-Hartree energ DENC = -77963.63186281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80707474
PAW double counting = 82596.74873580 -82200.18288780
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.23974748
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22931337 eV
energy without entropy = -847.24090922 energy(sigma->0) = -847.23317865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.2142367E-02 (-0.3934813E-04)
number of electron 559.9999846 magnetization
augmentation part 41.6718120 magnetization
Broyden mixing:
rms(total) = 0.37045E-02 rms(broyden)= 0.37032E-02
rms(prec ) = 0.43570E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7127
5.3431 2.8262 2.4692 1.0202 1.0202 1.0194 1.0194 1.2029 1.1118 0.9612
0.8461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.54060734
-Hartree energ DENC = -77967.60062891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81157886
PAW double counting = 82609.38218320 -82212.82033785
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5278.27362521
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23145574 eV
energy without entropy = -847.24305158 energy(sigma->0) = -847.23532102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1021453E-02 (-0.1956580E-04)
number of electron 559.9999846 magnetization
augmentation part 41.6720318 magnetization
Broyden mixing:
rms(total) = 0.25392E-02 rms(broyden)= 0.25376E-02
rms(prec ) = 0.30102E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7284
5.6628 2.8268 2.4582 1.3499 1.3499 1.2494 1.0553 1.0553 0.8774 0.8774
0.9894 0.9894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.54060734
-Hartree energ DENC = -77968.61134072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80646714
PAW double counting = 82593.64410342 -82197.08268122
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.25839999
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23247719 eV
energy without entropy = -847.24407304 energy(sigma->0) = -847.23634247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2355
total energy-change (2. order) :-0.7411350E-03 (-0.2774976E-05)
number of electron 559.9999846 magnetization
augmentation part 41.6722762 magnetization
Broyden mixing:
rms(total) = 0.13413E-02 rms(broyden)= 0.13411E-02
rms(prec ) = 0.17140E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8745
6.9233 3.2553 2.5379 2.4788 0.9644 0.9644 1.1709 1.1709 1.0471 1.0471
0.8626 0.9726 0.9726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.54060734
-Hartree energ DENC = -77969.30299059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80338443
PAW double counting = 82583.06335518 -82186.50274991
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.56359161
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23321832 eV
energy without entropy = -847.24481417 energy(sigma->0) = -847.23708361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.5617621E-03 (-0.4157704E-05)
number of electron 559.9999846 magnetization
augmentation part 41.6726131 magnetization
Broyden mixing:
rms(total) = 0.73532E-03 rms(broyden)= 0.73459E-03
rms(prec ) = 0.87839E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8615
7.1014 3.4152 2.6138 2.4811 1.2562 1.2562 0.9844 0.9844 1.0283 1.0283
0.8700 0.8700 1.0860 1.0860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.54060734
-Hartree energ DENC = -77970.01484533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80062594
PAW double counting = 82575.84561194 -82179.28576313
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.84878369
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23378009 eV
energy without entropy = -847.24537593 energy(sigma->0) = -847.23764537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.9421539E-04 (-0.3268484E-05)
number of electron 559.9999846 magnetization
augmentation part 41.6723288 magnetization
Broyden mixing:
rms(total) = 0.69654E-03 rms(broyden)= 0.69537E-03
rms(prec ) = 0.77173E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8173
7.3444 3.5343 2.7969 2.4783 1.2494 1.2494 0.9804 0.9804 1.1252 1.1252
0.9153 0.9153 0.9406 0.8123 0.8123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.54060734
-Hartree energ DENC = -77970.14651324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80357008
PAW double counting = 82577.62632589 -82181.06617621
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.72045500
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23387430 eV
energy without entropy = -847.24547015 energy(sigma->0) = -847.23773958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3174286E-04 (-0.3377355E-06)
number of electron 559.9999846 magnetization
augmentation part 41.6724887 magnetization
Broyden mixing:
rms(total) = 0.59369E-03 rms(broyden)= 0.59365E-03
rms(prec ) = 0.64287E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8161
7.3786 3.7230 2.8039 2.4484 1.5663 1.2666 1.2666 1.0496 1.0496 0.8619
0.9088 0.9088 0.9800 0.9800 0.9326 0.9326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.54060734
-Hartree energ DENC = -77970.19017920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80312003
PAW double counting = 82576.91210726 -82180.35093118
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.67739713
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23390604 eV
energy without entropy = -847.24550189 energy(sigma->0) = -847.23777133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1997111E-04 (-0.2032714E-06)
number of electron 559.9999846 magnetization
augmentation part 41.6725158 magnetization
Broyden mixing:
rms(total) = 0.27599E-03 rms(broyden)= 0.27587E-03
rms(prec ) = 0.31281E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9035
7.8302 4.6882 2.9298 2.4966 2.2121 1.2504 1.2504 0.9875 0.9875 0.9689
0.9689 1.0103 1.0103 1.0416 0.9993 0.8637 0.8637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.54060734
-Hartree energ DENC = -77970.22973896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80374731
PAW double counting = 82579.09450192 -82182.53284350
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.63896697
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23392602 eV
energy without entropy = -847.24552186 energy(sigma->0) = -847.23779130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9365780E-05 (-0.1585667E-06)
number of electron 559.9999846 magnetization
augmentation part 41.6725158 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46043.54060734
-Hartree energ DENC = -77970.29678509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80439735
PAW double counting = 82579.61181473 -82183.04985065
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.57288591
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23393538 eV
energy without entropy = -847.24553123 energy(sigma->0) = -847.23780066
--------------------------------------------------------------------------------------------------------
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 -90.3124 2 -90.2990 3 -90.2502 4 -89.9476 5 -90.0525
6 -90.2164 7 -90.4069 8 -90.1665 9 -90.2354 10 -90.1912
11 -89.9183 12 -90.4409 13 -90.2030 14 -90.3678 15 -90.4600
16 -90.2802 17 -91.1939 18 -89.9644 19 -90.4036 20 -90.1880
21 -90.4751 22 -90.2400 23 -90.1660 24 -90.6495 25 -89.9417
26 -90.5916 27 -90.1812 28 -91.1819 29 -90.7686 30 -90.7249
31 -90.4887 32 -75.4328 33 -76.3307 34 -76.1486 35 -75.9978
36 -76.4483 37 -76.1222 38 -76.1384 39 -75.9578 40 -76.0568
41 -76.2327 42 -76.0641 43 -75.6942 44 -76.1968 45 -76.3089
46 -76.1978 47 -76.7530 48 -75.4624 49 -75.9535 50 -76.0970
51 -76.2064 52 -76.4122 53 -76.1885 54 -76.1564 55 -76.2271
56 -76.0433 57 -76.3545 58 -76.0430 59 -76.3658 60 -76.1103
61 -76.0620 62 -76.4840 63 -75.4654 64 -76.5219 65 -76.1309
66 -76.9426 67 -76.5047 68 -76.4334 69 -76.1120 70 -76.6023
71 -76.0667 72 -76.3676 73 -76.0520 74 -76.5554 75 -76.2742
76 -76.8066 77 -76.2911 78 -76.4076 79 -75.4927 80 -76.1089
81 -76.0830 82 -76.5141 83 -76.4852 84 -76.2457 85 -76.1566
86 -76.9571 87 -76.0413 88 -76.5267 89 -76.0335 90 -76.4903
91 -76.1745 92 -76.2907 93 -76.1850 94 -76.2905 95 -76.6269
96 -76.6173 97 -76.2874 98 -76.3915 99 -76.0551 100 -76.4736
101 -74.6806 102 -38.9206 103 -40.6574 104 -38.9559 105 -40.6048
106 -38.9388 107 -40.7108 108 -38.9680 109 -40.6879 110 -40.4973
111 -40.3087 112 -40.5550 113 -40.2809 114 -40.1687 115 -40.7182
116 -38.5485 117 -38.6181
E-fermi : -1.1866 XC(G=0): -6.1496 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8822 2.00000
3 -21.8695 2.00000
4 -21.7362 2.00000
5 -21.6412 2.00000
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160 -5.3884 2.00000
161 -5.3819 2.00000
162 -5.3593 2.00000
163 -5.3505 2.00000
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184 -4.7950 2.00000
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200 -4.4277 2.00000
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202 -4.3903 2.00000
203 -4.3535 2.00000
204 -4.3344 2.00000
205 -4.3158 2.00000
206 -4.2924 2.00000
207 -4.2789 2.00000
208 -4.2555 2.00000
209 -4.2440 2.00000
210 -4.2104 2.00000
211 -4.1835 2.00000
212 -4.1658 2.00000
213 -4.1347 2.00000
214 -4.1040 2.00000
215 -4.0756 2.00000
216 -4.0524 2.00000
217 -4.0184 2.00000
218 -3.9751 2.00000
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231 -3.7090 2.00000
232 -3.6926 2.00000
233 -3.6707 2.00000
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235 -3.6079 2.00000
236 -3.5994 2.00000
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240 -3.4957 2.00000
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242 -3.4590 2.00000
243 -3.4361 2.00000
244 -3.4211 2.00000
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247 -3.3418 2.00000
248 -3.3342 2.00000
249 -3.3103 2.00000
250 -3.2830 2.00000
251 -3.2618 2.00000
252 -3.2567 2.00000
253 -3.2402 2.00000
254 -3.2144 2.00000
255 -3.1970 2.00000
256 -3.1669 2.00000
257 -3.1416 2.00000
258 -3.1292 2.00000
259 -3.0991 2.00000
260 -3.0777 2.00000
261 -3.0743 2.00000
262 -3.0519 2.00000
263 -3.0274 2.00000
264 -3.0036 2.00000
265 -2.9921 2.00000
266 -2.9844 2.00000
267 -2.9645 2.00000
268 -2.9465 2.00000
269 -2.8687 2.00000
270 -2.8395 2.00000
271 -2.8041 2.00000
272 -2.7474 2.00000
273 -2.7178 2.00000
274 -2.6887 2.00000
275 -2.6515 2.00000
276 -2.5563 2.00000
277 -2.4974 2.00000
278 -2.4468 2.00000
279 -2.4198 2.00000
280 -1.3549 1.99987
281 2.5597 -0.00000
282 3.1392 -0.00000
283 3.6296 -0.00000
284 4.0287 -0.00000
285 4.3880 0.00000
286 4.4666 0.00000
287 4.4965 0.00000
288 4.5701 0.00000
289 4.6243 0.00000
290 4.8031 0.00000
291 4.8399 0.00000
292 5.1095 0.00000
293 5.1613 0.00000
294 5.1924 0.00000
295 5.2408 0.00000
296 5.2894 0.00000
297 5.3753 0.00000
298 5.3768 0.00000
299 5.4502 0.00000
300 5.4904 0.00000
301 5.5890 0.00000
302 5.6419 0.00000
303 5.7153 0.00000
304 5.7221 0.00000
305 5.8535 0.00000
306 5.9110 0.00000
307 5.9943 0.00000
308 6.0401 0.00000
309 6.0916 0.00000
310 6.1230 0.00000
311 6.1900 0.00000
312 6.2225 0.00000
313 6.2526 0.00000
314 6.2738 0.00000
315 6.3411 0.00000
316 6.3484 0.00000
317 6.3652 0.00000
318 6.4107 0.00000
319 6.4577 0.00000
320 6.5117 0.00000
321 6.5473 0.00000
322 6.5539 0.00000
323 6.5889 0.00000
324 6.5931 0.00000
325 6.6316 0.00000
326 6.6561 0.00000
327 6.6658 0.00000
328 6.7465 0.00000
329 6.7664 0.00000
330 6.8026 0.00000
331 6.8282 0.00000
332 6.8452 0.00000
333 6.8608 0.00000
334 6.8747 0.00000
335 6.8801 0.00000
336 6.9267 0.00000
337 6.9900 0.00000
338 6.9967 0.00000
339 7.0307 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4391 2.00000
2 -21.9576 2.00000
3 -21.8030 2.00000
4 -21.6989 2.00000
5 -21.6923 2.00000
6 -21.5964 2.00000
7 -21.5496 2.00000
8 -21.5098 2.00000
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10 -21.3820 2.00000
11 -21.3535 2.00000
12 -21.3141 2.00000
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15 -21.2576 2.00000
16 -21.2352 2.00000
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19 -20.9850 2.00000
20 -20.9651 2.00000
21 -20.8521 2.00000
22 -20.8245 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 37.413 -0.003 -0.000 -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 0.004 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.004 0.736 0.003
-0.032 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.665
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57727.69573 57643.20840-69327.55206 -99.89649 452.13682 -172.54531
Hartree 67661.76086 67346.45115-57037.79769 -6.03821 472.93482 -114.93594
E(xc) -2610.99695 -2609.49808 -2611.08266 0.54412 -0.15205 -0.33058
Local ************************118463.95105 108.06914 -944.11159 258.99840
n-local -799.75573 -795.04245 -780.44651 -10.98431 -3.86323 -0.33280
augment 335.34541 332.13846 329.51253 1.12219 1.54234 1.84285
Kinetic 10532.22946 10479.49943 10438.69876 14.89429 23.04045 26.20819
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.4847939 -24.6297315 -41.1193973 7.7107313 1.5275562 -1.0951936
in kB -12.5932766 -17.7393581 -29.6159020 5.5535898 1.1002096 -0.7888040
external PRESSURE = -19.9828456 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
-----------------------------------------------------------------------------------------------
0.494E+01 0.113E+02 0.738E+02 -.446E+01 -.104E+02 -.737E+02 -.458E+00 -.761E+00 -.315E-01 -.276E-04 -.119E-03 -.250E-03
0.232E+01 0.785E+01 0.232E+03 -.248E+01 -.765E+01 -.231E+03 0.761E-01 -.259E+00 -.306E+00 -.115E-04 -.483E-04 0.176E-03
0.445E+02 0.565E+02 -.460E+03 -.445E+02 -.576E+02 0.459E+03 0.259E-01 0.111E+01 0.322E+00 0.117E-04 -.312E-03 0.415E-03
0.248E+01 -.905E+01 0.508E+03 -.281E+01 0.117E+02 -.510E+03 0.320E+00 -.270E+01 0.146E+01 0.107E-03 -.839E-04 0.210E-03
0.188E+02 0.457E+00 -.771E+02 -.159E+02 0.102E+01 0.777E+02 -.292E+01 -.922E+00 -.118E+01 -.104E-03 -.833E-04 -.497E-03
0.814E+01 0.290E+00 0.375E+03 -.796E+01 -.104E+00 -.376E+03 -.188E+00 -.171E+00 0.289E+00 -.754E-04 -.362E-04 0.403E-03
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0.903E+02 -.464E+02 0.892E+03 -.116E+03 0.419E+02 -.912E+03 0.262E+02 0.444E+01 0.204E+02 0.279E-03 -.335E-03 0.183E-03
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-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.220E+03 -.327E+01 -.211E+01 0.739E+01 0.976E-06 -.712E-04 -.301E-05
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.190E-05 0.341E-04 0.249E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.414E-05 0.686E-04 -.954E-04
-.359E+02 0.357E+02 -.267E+02 0.419E+02 -.383E+02 0.224E+02 -.594E+01 0.262E+01 0.430E+01 -.329E-04 -.398E-04 0.263E-04
0.452E+02 0.545E+02 -.977E+02 -.510E+02 -.591E+02 0.944E+02 0.581E+01 0.462E+01 0.327E+01 -.155E-04 -.116E-03 0.708E-04
0.458E+02 -.774E+02 -.146E+03 -.506E+02 0.842E+02 0.145E+03 0.484E+01 -.674E+01 0.471E+00 -.103E-03 0.493E-05 0.134E-03
-.256E+02 0.751E+02 -.164E+03 0.282E+02 -.828E+02 0.165E+03 -.255E+01 0.773E+01 -.597E+00 0.541E-04 -.633E-04 0.279E-03
0.306E+02 -.220E+00 -.206E+03 -.342E+02 -.251E+01 0.213E+03 0.362E+01 0.274E+01 -.691E+01 0.110E-04 0.553E-04 0.376E-03
-.862E+02 0.116E+02 -.168E+03 0.941E+02 -.127E+02 0.171E+03 -.782E+01 0.113E+01 -.275E+01 -.521E-04 0.763E-04 0.126E-03
-.563E+02 0.219E+02 -.122E+03 0.634E+02 -.255E+02 0.122E+03 -.721E+01 0.372E+01 -.452E+00 -.176E-03 0.861E-04 0.114E-03
0.340E+02 -.226E+02 -.546E+02 -.356E+02 0.227E+02 0.473E+02 0.163E+01 -.945E-01 0.779E+01 -.679E-04 0.661E-04 0.283E-03
-----------------------------------------------------------------------------------------------
-.140E+03 -.191E+02 0.100E+03 0.114E-12 0.462E-13 0.128E-12 0.140E+03 0.192E+02 -.100E+03 -.587E-03 0.857E-03 0.260E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.021910 0.094123 0.058252
3.65212 1.18156 7.18930 -0.084485 -0.053395 -0.085624
2.93842 0.85655 14.24776 -0.028822 0.019646 -0.032421
0.98910 3.84707 3.50002 -0.006294 -0.017472 -0.035138
0.92085 3.69558 10.83033 -0.054433 0.549366 -0.593283
3.43530 3.58730 5.34971 -0.010349 0.014136 -0.085689
3.37025 3.35071 12.55377 0.023020 0.007441 -0.009939
1.26609 6.12413 8.94221 -0.114315 -0.224513 0.244031
3.70954 6.05660 7.17783 -0.034210 0.002218 0.038383
3.23696 5.73416 14.48106 -0.018592 0.018946 -0.000508
1.11662 8.70475 3.42756 0.001508 -0.009721 -0.043165
0.87078 8.50959 10.85368 0.398682 -0.282828 -0.045145
3.51474 8.46827 5.34655 -0.020565 -0.033188 -0.094746
3.38779 8.16350 12.63482 0.028717 -0.034855 0.001463
6.09869 1.66134 9.05363 0.036830 -0.039232 -0.234100
8.48284 0.93746 7.21389 0.066611 -0.037784 -0.120033
7.94334 1.18346 14.44680 0.040958 -0.000888 -0.032855
5.82459 3.56938 3.47336 0.044156 -0.007458 -0.015263
5.85726 4.11193 10.79327 -0.259398 0.865997 -0.179494
8.26296 3.36034 5.36980 0.009836 0.069167 -0.089909
8.19042 3.44413 12.55515 0.009744 -0.006449 -0.004020
6.17059 6.58832 9.01652 -0.060027 -0.085097 0.103111
8.54518 5.86533 7.14066 0.077502 0.016237 0.015042
7.97965 6.37184 15.20754 0.005190 0.004072 -0.011000
5.89578 8.44666 3.45139 0.049574 -0.008952 0.001289
5.76001 8.98597 10.84576 0.411694 -0.657911 0.584635
8.36136 8.25931 5.29831 0.011473 0.002075 -0.109369
8.22071 8.33742 12.75268 -0.002420 0.028109 -0.026569
9.41319 3.75889 15.25683 0.019857 -0.025618 0.005227
5.30042 2.09537 15.15236 -0.037128 0.016417 0.015408
5.52718 5.01272 16.20788 -0.042359 0.015617 -0.023450
0.70693 0.14143 2.41478 -0.016712 -0.014920 0.022469
0.80354 0.27316 10.26625 -0.093533 -0.027921 0.008768
2.94701 2.33916 6.28181 0.005689 0.006208 0.037754
2.88528 1.80940 12.91516 -0.013776 -0.046628 0.033303
1.51405 2.61122 2.51433 0.000927 0.037549 0.011677
1.53129 2.68814 9.71572 -0.027077 -0.180882 -0.065635
4.08418 4.76374 6.26957 0.021697 -0.069435 -0.006700
3.51608 4.23852 13.92274 0.027283 -0.020721 0.008793
4.54227 3.00340 4.30632 0.032919 -0.020798 0.011945
4.37915 3.64663 11.25426 -0.457293 -0.664682 1.090384
2.17960 4.23687 4.54798 -0.037338 0.019537 0.021037
1.95207 3.97272 12.01656 -0.033635 0.013128 -0.029808
2.61443 0.67776 8.34077 0.024717 -0.005667 -0.010253
1.47329 0.66840 14.93421 0.004967 -0.008127 0.002943
0.14594 1.40314 7.86828 -0.033291 0.024345 -0.016150
8.73976 2.23751 15.43325 0.006571 -0.004847 -0.007916
0.50429 5.06347 2.56386 -0.008554 -0.017691 0.023856
0.70026 5.12930 10.09721 -0.307134 0.184445 -0.511780
3.01379 7.22496 6.27768 -0.011927 0.051626 -0.008497
3.74131 6.71111 13.26664 -0.025205 0.014451 -0.035188
1.62502 7.42434 2.49227 0.003592 0.006976 0.024549
1.41301 7.57706 9.64875 -0.047254 0.135568 -0.002670
4.11910 9.66193 6.27926 0.021288 -0.022333 0.027270
3.67544 9.21442 13.84063 0.011741 0.000925 0.008143
4.65353 7.88023 4.34164 0.015976 0.004668 0.032209
4.29534 8.47306 11.32413 0.154160 -0.053162 0.002218
2.28489 9.10392 4.49575 -0.011374 0.025995 0.035338
1.83761 8.36536 12.16527 -0.027534 0.037749 -0.010872
2.70938 5.61923 8.39061 0.073225 0.018225 -0.074311
0.28934 6.25201 7.65414 -0.020243 0.064015 -0.087132
8.93978 5.19683 15.93081 -0.025300 0.015547 -0.000791
5.44646 9.61874 2.44216 0.012765 -0.010744 0.014409
5.61774 0.77526 10.33697 0.069068 -0.056619 0.260181
7.97477 1.89250 6.00260 -0.025259 0.022870 0.042857
7.66352 1.96620 13.03206 -0.008506 -0.009291 0.015444
6.34807 2.30089 2.53032 -0.009035 0.026260 0.007009
6.42912 3.15709 9.60395 0.088253 -0.053007 0.207641
8.57548 4.32833 6.63677 -0.011288 -0.089127 -0.032897
9.03845 4.16298 13.71941 -0.002507 0.004487 -0.000135
9.51132 3.20221 4.34874 0.052468 -0.032695 0.004389
9.23204 3.17467 11.40587 1.109232 -0.327278 -1.760564
6.98899 3.94268 4.55149 -0.044418 0.012662 0.014843
6.89400 4.24122 12.04764 -0.002864 0.004971 0.001856
7.40348 0.94330 8.42361 -0.097976 0.025644 0.086868
6.50889 0.94887 15.22138 -0.028557 0.007032 0.014397
4.96210 1.80524 7.91040 0.078602 0.017935 0.097227
3.83041 1.49056 15.48243 0.042949 0.019263 0.003837
5.40975 4.75821 2.47045 -0.007514 -0.002433 -0.008103
5.73783 5.63544 10.25661 -0.196084 0.060843 -0.333078
8.05979 6.77225 5.88408 -0.032850 0.041441 0.007311
8.24880 6.99566 13.69559 -0.000300 -0.044241 0.051023
6.38818 7.16377 2.51243 0.009482 0.017783 0.014136
6.32809 8.08806 9.62085 -0.015101 0.131797 -0.042731
8.67768 9.19784 6.59030 0.012728 -0.020001 0.023150
8.65860 9.53619 13.90032 -0.016129 0.013623 0.008211
9.60864 8.12604 4.27782 0.060757 -0.026281 0.023689
9.13650 8.06737 11.37972 -0.618674 0.496890 1.521322
7.09137 8.85605 4.48321 -0.050725 0.037173 0.003124
6.76920 8.82084 12.15956 0.008909 -0.000683 0.006278
7.57319 6.05444 8.42243 -0.025732 -0.005109 -0.000409
6.53120 5.63277 15.07774 -0.016924 0.006369 0.006955
5.07830 6.63346 7.82361 0.013394 0.023264 -0.042495
4.08424 5.71582 15.90176 0.026809 0.010870 -0.000119
5.59306 3.37233 16.10726 -0.000914 0.005708 -0.004861
5.24101 2.51081 13.55170 0.011694 -0.021543 -0.018480
8.04747 7.54084 16.35067 -0.007793 -0.002742 -0.008223
1.19101 3.57122 15.79013 -0.001651 -0.013637 0.004413
1.73805 6.27420 14.83699 -0.025534 -0.032293 -0.004843
5.91974 5.42769 17.74302 -0.021744 -0.000777 0.003075
3.55980 6.75291 18.75658 -0.040539 -0.006076 -0.351284
1.01464 1.08523 2.51103 0.003277 -0.016266 -0.013579
1.95568 2.89529 1.69761 0.007549 -0.015238 -0.005415
0.94436 5.95778 2.56480 0.011013 0.012284 -0.012056
2.05618 7.67303 1.65822 0.000299 -0.016257 0.000723
5.78160 0.81113 2.52924 0.002403 -0.015421 -0.027682
6.72430 2.56641 1.67514 0.000514 -0.011983 0.004097
5.78424 5.68039 2.53562 0.013121 0.019789 -0.010750
6.77779 7.41649 1.65929 0.004175 -0.018324 0.004944
6.00374 2.17194 13.02943 -0.011428 -0.000127 -0.006138
0.78642 0.11202 14.51570 0.011184 0.008788 0.004167
7.47270 8.31898 16.26424 -0.007677 -0.015218 -0.013606
1.47514 2.63606 15.84789 -0.000786 0.014984 0.001717
1.33323 5.93574 15.65609 0.029040 0.012539 0.013003
6.83330 5.28187 18.03577 0.026867 0.008941 0.037166
4.42808 6.30125 18.78842 -0.090345 0.070851 0.021841
3.37923 6.75389 17.78975 0.020862 0.027002 0.436072
-----------------------------------------------------------------------------------
total drift: 0.051581 0.026902 0.005811
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2339353809 eV
energy without entropy= -847.2455312285 energy(sigma->0) = -847.23780066
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.116
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 0.926 0.473 2.004
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.972 0.494 2.090
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.514 2.114
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.514 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.953 0.477 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.985 0.518 2.125
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.468 2.030
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.602 0.902 0.442 1.946
29 0.624 0.960 0.478 2.061
30 0.627 0.973 0.490 2.089
31 0.625 0.971 0.492 2.088
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.237 2.977 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.001 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.233 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.961 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 2.989 0.006 4.229
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 2.989 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.198
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.993 0.007 4.242
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.219
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.975 0.005 4.210
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.962 0.006 4.206
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.241 2.983 0.007 4.230
93 1.231 3.007 0.005 4.242
94 1.239 2.973 0.006 4.218
95 1.232 2.988 0.005 4.225
96 1.243 2.986 0.010 4.240
97 1.243 2.956 0.011 4.210
98 1.245 2.959 0.011 4.214
99 1.244 2.960 0.011 4.214
100 1.240 2.966 0.010 4.216
101 1.251 2.927 0.015 4.192
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.146 0.006 0.000 0.153
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.152 0.006 0.000 0.158
116 0.154 0.006 0.000 0.160
117 0.154 0.005 0.000 0.160
--------------------------------------------------
tot 108.13 239.32 16.13 363.59
total amount of memory used by VASP MPI-rank0 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. 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): 999.532
User time (sec): 815.212
System time (sec): 184.320
Elapsed time (sec): 1001.635
Maximum memory used (kb): 943668.
Average memory used (kb): N/A
Minor page faults: 299254
Major page faults: 0
Voluntary context switches: 21377