iterations/neb0_image01_iter77_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 01:50:11
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.344 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.589 0.618- 39 1.62 99 1.63 51 1.64 94 1.65
11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.348 0.838 0.539- 51 1.62 57 1.62 55 1.63 59 1.63
15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.121 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.841 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.819 0.654 0.649- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.844 0.856 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.544 0.215 0.647- 95 1.62 78 1.62 96 1.66 76 1.67
31 0.567 0.514 0.692- 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 0.927 0.427 0.586- 21 1.61 29 1.63
71 0.976 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.717 0.405 0.194- 20 1.62 18 1.63
74 0.707 0.435 0.514- 21 1.60 19 1.63
75 0.760 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.393 0.153 0.661- 30 1.62 3 1.65
79 0.555 0.488 0.105- 108 1.00 18 1.61
80 0.589 0.578 0.438- 19 1.62 22 1.62
81 0.827 0.695 0.251- 23 1.62 27 1.63
82 0.846 0.718 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.888 0.979 0.593- 17 1.66 28 1.72
87 0.986 0.834 0.183- 27 1.62 11 1.62
88 0.938 0.828 0.486- 12 1.63 28 1.67
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.695 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.670 0.578 0.644- 24 1.63 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.419 0.586 0.679- 31 1.63 10 1.65
95 0.574 0.346 0.688- 30 1.62 31 1.64
96 0.538 0.258 0.579- 110 0.98 30 1.66
97 0.826 0.774 0.698- 112 0.97 24 1.64
98 0.122 0.367 0.674- 113 0.98 29 1.62
99 0.178 0.644 0.633- 114 0.97 10 1.63
100 0.608 0.557 0.757- 115 0.97 31 1.64
101 0.365 0.693 0.800- 117 0.97 116 0.98
102 0.104 0.111 0.107- 32 1.00
103 0.201 0.297 0.072- 36 0.97
104 0.097 0.611 0.109- 48 1.00
105 0.211 0.787 0.071- 52 0.97
106 0.593 0.083 0.108- 63 1.00
107 0.690 0.263 0.072- 67 0.97
108 0.594 0.583 0.108- 79 1.00
109 0.696 0.761 0.071- 83 0.97
110 0.616 0.223 0.556- 96 0.98
111 0.081 0.011 0.620- 45 0.98
112 0.767 0.854 0.694- 97 0.97
113 0.151 0.271 0.676- 98 0.98
114 0.136 0.609 0.668- 99 0.97
115 0.702 0.542 0.770- 100 0.97
116 0.454 0.646 0.802- 101 0.98
117 0.347 0.693 0.759- 101 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.129125880 0.127357420 0.385736240
0.374795030 0.121255970 0.306871980
0.301564500 0.087883280 0.608161920
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.345999430 0.343932490 0.535868900
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.332129350 0.588592000 0.618171400
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347832400 0.837579590 0.539348670
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.815243290 0.121430070 0.616634010
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840526990 0.353357040 0.535907020
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.818842590 0.653997620 0.649177740
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843620550 0.855698370 0.544320790
0.965974890 0.385679790 0.651236060
0.543880350 0.215092570 0.646850540
0.567042730 0.514362140 0.691969540
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.296347770 0.185589690 0.551342730
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360760930 0.435047270 0.594315000
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200238310 0.407597450 0.512911830
0.268303470 0.069554680 0.356021960
0.151217240 0.068549790 0.637434460
0.014977020 0.143995640 0.335854020
0.896810820 0.229634020 0.658754800
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.384139590 0.688820090 0.566401210
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377304010 0.945554630 0.590808900
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188663090 0.858375880 0.519243700
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.917493390 0.533490560 0.679982600
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786453550 0.201689660 0.556266540
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.927439640 0.427226340 0.585625500
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707490110 0.435275210 0.514251270
0.759774050 0.096805540 0.359557990
0.667940710 0.097361120 0.649757890
0.509230030 0.185260820 0.337651730
0.393200300 0.152894310 0.660922120
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.846311030 0.717790750 0.584637580
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.888490350 0.978590480 0.593366200
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694677340 0.905225270 0.519014270
0.777189760 0.621330640 0.359507640
0.670092070 0.578151510 0.643791570
0.521155360 0.680751250 0.333947090
0.418876830 0.586494100 0.678876920
0.573809210 0.346000020 0.687665370
0.538023920 0.257989350 0.578529390
0.826067230 0.774132800 0.697936390
0.122114040 0.366519870 0.674008670
0.178310850 0.644091380 0.633267220
0.607527530 0.556658050 0.757489720
0.365234620 0.692928400 0.800070630
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
0.616152190 0.222965160 0.556252780
0.080701580 0.011462550 0.619615870
0.766950760 0.853918900 0.694296150
0.151279250 0.270616980 0.676477580
0.136118240 0.609028960 0.668028630
0.701535140 0.541667340 0.769755220
0.454069500 0.646339900 0.801825570
0.346769460 0.693320680 0.759376440
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
0.30156450 0.08788328 0.60816192
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34599943 0.34393249 0.53586890
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33212935 0.58859200 0.61817140
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34783240 0.83757959 0.53934867
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81524329 0.12143007 0.61663401
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84052699 0.35335704 0.53590702
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81884259 0.65399762 0.64917774
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84362055 0.85569837 0.54432079
0.96597489 0.38567979 0.65123606
0.54388035 0.21509257 0.64685054
0.56704273 0.51436214 0.69196954
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29634777 0.18558969 0.55134273
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36076093 0.43504727 0.59431500
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20023831 0.40759745 0.51291183
0.26830347 0.06955468 0.35602196
0.15121724 0.06854979 0.63743446
0.01497702 0.14399564 0.33585402
0.89681082 0.22963402 0.65875480
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38413959 0.68882009 0.56640121
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37730401 0.94555463 0.59080890
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18866309 0.85837588 0.51924370
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91749339 0.53349056 0.67998260
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78645355 0.20168966 0.55626654
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92743964 0.42722634 0.58562550
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70749011 0.43527521 0.51425127
0.75977405 0.09680554 0.35955799
0.66794071 0.09736112 0.64975789
0.50923003 0.18526082 0.33765173
0.39320030 0.15289431 0.66092212
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84631103 0.71779075 0.58463758
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88849035 0.97859048 0.59336620
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69467734 0.90522527 0.51901427
0.77718976 0.62133064 0.35950764
0.67009207 0.57815151 0.64379157
0.52115536 0.68075125 0.33394709
0.41887683 0.58649410 0.67887692
0.57380921 0.34600002 0.68766537
0.53802392 0.25798935 0.57852939
0.82606723 0.77413280 0.69793639
0.12211404 0.36651987 0.67400867
0.17831085 0.64409138 0.63326722
0.60752753 0.55665805 0.75748972
0.36523462 0.69292840 0.80007063
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
0.61615219 0.22296516 0.55625278
0.08070158 0.01146255 0.61961587
0.76695076 0.85391890 0.69429615
0.15127925 0.27061698 0.67647758
0.13611824 0.60902896 0.66802863
0.70153514 0.54166734 0.76975522
0.45406950 0.64633990 0.80182557
0.34676946 0.69332068 0.75937644
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.93854099 0.85636280 14.24782285
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37152917 3.35138824 12.55416511
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23637467 5.73542880 14.48232174
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38939021 8.16164355 12.63568805
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.94399150 1.18325346 14.44630426
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.19036396 3.44322407 12.55505817
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97906423 6.37276209 15.20872836
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.22050860 8.33819874 12.75217329
9.41276844 3.75818729 15.25695002
5.29974417 2.09593083 15.15420746
5.52544581 5.01210929 16.21124095
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.88770750 1.80844533 12.91668105
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51536995 4.23923981 13.92342164
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95118617 3.97175998 12.01633422
2.61443487 0.67776306 8.34076855
1.47350918 0.66797109 14.93361055
0.14594088 1.40313959 7.86828051
8.73881161 2.23762737 15.43309665
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.74317909 6.71208338 13.26946630
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.67657101 9.21378689 13.84128185
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83839352 8.36428926 12.16467525
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.94034919 5.19850273 15.93041476
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66345506 1.96532859 13.03203449
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.03726863 4.16303017 13.71984681
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89401003 4.24146093 12.04771419
7.40348147 0.94330416 8.42360953
6.50862802 0.94871791 15.22231992
4.96210037 1.80524071 7.91039668
3.83146955 1.48985108 15.48387193
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.24672550 6.99438276 13.69670214
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.65773429 9.53569879 13.90119346
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76915830 8.82080470 12.15930023
7.57318572 6.05444458 8.42242995
6.52959156 5.63369332 15.08254289
5.07830460 6.63345802 7.82360556
4.08166987 5.71498619 15.90451124
5.59138056 3.37153491 16.11040424
5.24267724 2.51393078 13.55360142
8.04946343 7.54339773 16.35103041
1.18991828 3.57148690 15.79045944
1.73751798 6.27623252 14.83598178
5.91994266 5.42425417 17.74622676
3.55896301 6.75211607 18.74379870
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
6.00398411 2.17264387 13.03171213
0.78638202 0.11169476 14.51616233
7.47341363 8.32085902 16.26574803
1.47411342 2.63697845 15.84830027
1.32637969 5.93457308 15.65036097
6.83598290 5.27817989 18.03357897
4.42459851 6.29814281 18.78491287
3.37903258 6.75593857 17.79042824
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1352
Maximum index for augmentation-charges 1354 (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) : 0.4232640E+04 (-0.2386437E+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 = 46031.31602729
-Hartree energ DENC = -76135.57919499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87669491
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00625949
eigenvalues EBANDS = -1936.02690394
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.64028019 eV
energy without entropy = 4232.64653968 energy(sigma->0) = 4232.64236669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4663248E+04 (-0.4560444E+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 = 46031.31602729
-Hartree energ DENC = -76135.57919499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87669491
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02516960
eigenvalues EBANDS = -6599.30630666
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.60769344 eV
energy without entropy = -430.63286304 energy(sigma->0) = -430.61608331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129209E+03 (-0.5106981E+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 = 46031.31602729
-Hartree energ DENC = -76135.57919499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87669491
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01243128
eigenvalues EBANDS = -7112.21447463
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.52859971 eV
energy without entropy = -943.54103100 energy(sigma->0) = -943.53274348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1219968E+02 (-0.1215469E+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 = 46031.31602729
-Hartree energ DENC = -76135.57919499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87669491
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01234033
eigenvalues EBANDS = -7124.41405911
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.72827516 eV
energy without entropy = -955.74061549 energy(sigma->0) = -955.73238860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4005116E+00 (-0.3999688E+00)
number of electron 559.9999857 magnetization
augmentation part 51.8864339 magnetization
Broyden mixing:
rms(total) = 0.81263E+01 rms(broyden)= 0.81206E+01
rms(prec ) = 0.84378E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.31602729
-Hartree energ DENC = -76135.57919499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87669491
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01231390
eigenvalues EBANDS = -7124.81454429
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.12878676 eV
energy without entropy = -956.14110066 energy(sigma->0) = -956.13289139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080650E+03 (-0.4708602E+02)
number of electron 559.9999875 magnetization
augmentation part 42.2447848 magnetization
Broyden mixing:
rms(total) = 0.37644E+01 rms(broyden)= 0.37621E+01
rms(prec ) = 0.37971E+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 = 46031.31602729
-Hartree energ DENC = -77440.88681403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.85251007
PAW double counting = 45923.72290680 -45527.09151220
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5771.70568895
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.06380421 eV
energy without entropy = -848.07540003 energy(sigma->0) = -848.06766948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4688914E+00 (-0.1440521E+01)
number of electron 559.9999875 magnetization
augmentation part 41.5637727 magnetization
Broyden mixing:
rms(total) = 0.14621E+01 rms(broyden)= 0.14618E+01
rms(prec ) = 0.14901E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2793
1.2793 1.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.31602729
-Hartree energ DENC = -77649.49826934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.02568547
PAW double counting = 65602.40592447 -65205.44658735
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5574.12646022
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.59491284 eV
energy without entropy = -847.60650868 energy(sigma->0) = -847.59877812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.3387165E+00 (-0.9576230E-01)
number of electron 559.9999876 magnetization
augmentation part 41.7784251 magnetization
Broyden mixing:
rms(total) = 0.59271E+00 rms(broyden)= 0.59269E+00
rms(prec ) = 0.61001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5587
1.0866 1.0866 2.5028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.31602729
-Hartree energ DENC = -77746.69619107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.00160180
PAW double counting = 75661.40727039 -75264.50114903
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5480.51252260
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.25619637 eV
energy without entropy = -847.26779221 energy(sigma->0) = -847.26006165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4722390E-01 (-0.4114094E-01)
number of electron 559.9999876 magnetization
augmentation part 41.7031104 magnetization
Broyden mixing:
rms(total) = 0.85653E-01 rms(broyden)= 0.85609E-01
rms(prec ) = 0.96263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5024
2.5209 1.0380 1.0380 1.4129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.31602729
-Hartree energ DENC = -77871.20616326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.92604788
PAW double counting = 83516.12588818 -83119.79577944
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5361.30375997
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20897247 eV
energy without entropy = -847.22056832 energy(sigma->0) = -847.21283775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.6338694E-02 (-0.7039266E-02)
number of electron 559.9999875 magnetization
augmentation part 41.6600975 magnetization
Broyden mixing:
rms(total) = 0.58719E-01 rms(broyden)= 0.58690E-01
rms(prec ) = 0.67046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3875
2.5545 1.6742 1.0279 1.0279 0.6530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.31602729
-Hartree energ DENC = -77894.40577431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47360562
PAW double counting = 83066.08946754 -82669.72168039
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5338.69572376
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21531117 eV
energy without entropy = -847.22690701 energy(sigma->0) = -847.21917645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1952412E-03 (-0.6460777E-03)
number of electron 559.9999875 magnetization
augmentation part 41.6735717 magnetization
Broyden mixing:
rms(total) = 0.33059E-01 rms(broyden)= 0.33056E-01
rms(prec ) = 0.42032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4778
2.4992 2.2666 1.0308 1.0308 1.0196 1.0196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.31602729
-Hartree energ DENC = -77905.22827607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57802315
PAW double counting = 82854.58656452 -82458.13689057
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5328.05933109
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21511593 eV
energy without entropy = -847.22671177 energy(sigma->0) = -847.21898121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1467856E-02 (-0.7102296E-03)
number of electron 559.9999876 magnetization
augmentation part 41.6742270 magnetization
Broyden mixing:
rms(total) = 0.11738E-01 rms(broyden)= 0.11726E-01
rms(prec ) = 0.20840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5058
2.9618 2.5199 1.1482 1.1482 0.9010 0.9309 0.9309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.31602729
-Hartree energ DENC = -77922.31991177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71766080
PAW double counting = 82535.63814505 -82139.12145754
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5311.17581444
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21658378 eV
energy without entropy = -847.22817963 energy(sigma->0) = -847.22044906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3407017E-02 (-0.4364606E-03)
number of electron 559.9999876 magnetization
augmentation part 41.6794027 magnetization
Broyden mixing:
rms(total) = 0.13490E-01 rms(broyden)= 0.13484E-01
rms(prec ) = 0.17630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5043
3.1340 2.5404 1.1502 1.1502 1.1456 1.1456 0.8842 0.8842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.31602729
-Hartree energ DENC = -77934.91193973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78817587
PAW double counting = 82441.98356687 -82045.41907763
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5298.70551032
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21999080 eV
energy without entropy = -847.23158665 energy(sigma->0) = -847.22385608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4029299E-02 (-0.2807159E-03)
number of electron 559.9999876 magnetization
augmentation part 41.6785721 magnetization
Broyden mixing:
rms(total) = 0.93967E-02 rms(broyden)= 0.93884E-02
rms(prec ) = 0.12289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6039
3.5168 2.4355 2.2444 1.1350 1.1350 0.8969 1.0308 1.0205 1.0205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.31602729
-Hartree energ DENC = -77942.17042676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81445146
PAW double counting = 82491.26677041 -82094.70246970
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5291.47713965
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22402010 eV
energy without entropy = -847.23561594 energy(sigma->0) = -847.22788538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4957029E-02 (-0.1234004E-03)
number of electron 559.9999876 magnetization
augmentation part 41.6766447 magnetization
Broyden mixing:
rms(total) = 0.36143E-02 rms(broyden)= 0.36081E-02
rms(prec ) = 0.53931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7169
4.8490 2.7804 2.4851 1.0789 1.0789 1.0871 1.0871 0.9211 0.9211 0.8806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.31602729
-Hartree energ DENC = -77950.83757532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84789652
PAW double counting = 82591.13941817 -82194.58279478
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.84071585
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22897713 eV
energy without entropy = -847.24057297 energy(sigma->0) = -847.23284241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2220115E-02 (-0.4082356E-04)
number of electron 559.9999876 magnetization
augmentation part 41.6752922 magnetization
Broyden mixing:
rms(total) = 0.36779E-02 rms(broyden)= 0.36765E-02
rms(prec ) = 0.43400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7143
5.3543 2.8265 2.4707 1.0183 1.0183 1.0235 1.0235 1.1903 1.1178 0.8523
0.9621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.31602729
-Hartree energ DENC = -77954.91864280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85267073
PAW double counting = 82605.84930761 -82209.29695499
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5278.76237192
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23119724 eV
energy without entropy = -847.24279309 energy(sigma->0) = -847.23506252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1049844E-02 (-0.1904408E-04)
number of electron 559.9999876 magnetization
augmentation part 41.6754639 magnetization
Broyden mixing:
rms(total) = 0.24780E-02 rms(broyden)= 0.24764E-02
rms(prec ) = 0.29504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7295
5.6665 2.8286 2.4561 1.3422 1.3422 1.2737 1.0545 1.0545 0.8771 0.8771
0.9907 0.9907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.31602729
-Hartree energ DENC = -77955.99389894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84782379
PAW double counting = 82590.12765714 -82193.57581193
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.68281127
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23224708 eV
energy without entropy = -847.24384293 energy(sigma->0) = -847.23611237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2337
total energy-change (2. order) :-0.7325671E-03 (-0.2725351E-05)
number of electron 559.9999876 magnetization
augmentation part 41.6757124 magnetization
Broyden mixing:
rms(total) = 0.13453E-02 rms(broyden)= 0.13451E-02
rms(prec ) = 0.17160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8733
6.9089 3.2420 2.5411 2.4729 0.9665 0.9665 1.1785 1.1785 0.8661 1.0447
1.0447 0.9713 0.9713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.31602729
-Hartree energ DENC = -77956.66428538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84446036
PAW double counting = 82579.42414121 -82182.87301044
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.00907953
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23297965 eV
energy without entropy = -847.24457550 energy(sigma->0) = -847.23684493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5571139E-03 (-0.4037371E-05)
number of electron 559.9999876 magnetization
augmentation part 41.6760613 magnetization
Broyden mixing:
rms(total) = 0.73479E-03 rms(broyden)= 0.73410E-03
rms(prec ) = 0.88003E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8629
7.1068 3.4206 2.6175 2.4780 1.2497 1.2497 0.9874 0.9874 1.0315 1.0315
0.8723 0.8723 1.0880 1.0880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.31602729
-Hartree energ DENC = -77957.36979167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84178085
PAW double counting = 82572.45484132 -82175.90445936
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.30070203
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23353677 eV
energy without entropy = -847.24513261 energy(sigma->0) = -847.23740205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.9601355E-04 (-0.3308382E-05)
number of electron 559.9999876 magnetization
augmentation part 41.6757805 magnetization
Broyden mixing:
rms(total) = 0.69417E-03 rms(broyden)= 0.69300E-03
rms(prec ) = 0.76908E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8219
7.3665 3.5547 2.8019 2.4772 1.2590 1.2590 0.9830 0.9830 1.1244 1.1244
0.9123 0.9123 0.9525 0.8090 0.8090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.31602729
-Hartree energ DENC = -77957.50775381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84473184
PAW double counting = 82574.05065088 -82177.50010960
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.16594622
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23363278 eV
energy without entropy = -847.24522863 energy(sigma->0) = -847.23749806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3248709E-04 (-0.3437817E-06)
number of electron 559.9999876 magnetization
augmentation part 41.6759327 magnetization
Broyden mixing:
rms(total) = 0.59875E-03 rms(broyden)= 0.59871E-03
rms(prec ) = 0.64698E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8229
7.4103 3.7507 2.8205 2.4511 1.5999 1.2749 1.2749 1.0538 1.0538 0.8590
0.9019 0.9019 0.9715 0.9715 0.9356 0.9356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.31602729
-Hartree energ DENC = -77957.55548946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84437671
PAW double counting = 82573.36495198 -82176.81336983
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.11892881
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23366527 eV
energy without entropy = -847.24526111 energy(sigma->0) = -847.23753055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1958584E-04 (-0.2036156E-06)
number of electron 559.9999876 magnetization
augmentation part 41.6759599 magnetization
Broyden mixing:
rms(total) = 0.28255E-03 rms(broyden)= 0.28244E-03
rms(prec ) = 0.31771E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9048
7.8364 4.6841 2.9338 2.4940 2.2251 1.2506 1.2506 0.9892 0.9892 1.0094
1.0094 1.0230 1.0230 0.8677 0.8677 0.9639 0.9639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.31602729
-Hartree energ DENC = -77957.59584498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84500802
PAW double counting = 82575.54196533 -82178.98986591
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.07974144
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23368485 eV
energy without entropy = -847.24528070 energy(sigma->0) = -847.23755013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8630152E-05 (-0.1641050E-06)
number of electron 559.9999876 magnetization
augmentation part 41.6759599 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.31602729
-Hartree energ DENC = -77957.65796125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84558934
PAW double counting = 82576.12123122 -82179.56884318
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.01850375
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23369348 eV
energy without entropy = -847.24528933 energy(sigma->0) = -847.23755876
--------------------------------------------------------------------------------------------------------
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 -90.3135 2 -90.3004 3 -90.2480 4 -89.9489 5 -90.0509
6 -90.2178 7 -90.4156 8 -90.1672 9 -90.2369 10 -90.1925
11 -89.9196 12 -90.4416 13 -90.2044 14 -90.3682 15 -90.4620
16 -90.2817 17 -91.1933 18 -89.9657 19 -90.4067 20 -90.1894
21 -90.4768 22 -90.2420 23 -90.1674 24 -90.6413 25 -89.9430
26 -90.5932 27 -90.1825 28 -91.1893 29 -90.7718 30 -90.7150
31 -90.4826 32 -75.4341 33 -76.3325 34 -76.1500 35 -76.0002
36 -76.4496 37 -76.1222 38 -76.1399 39 -75.9570 40 -76.0582
41 -76.2412 42 -76.0654 43 -75.6950 44 -76.1980 45 -76.3116
46 -76.1992 47 -76.7585 48 -75.4636 49 -75.9542 50 -76.0984
51 -76.2181 52 -76.4135 53 -76.1881 54 -76.1578 55 -76.2176
56 -76.0447 57 -76.3550 58 -76.0444 59 -76.3590 60 -76.1117
61 -76.0631 62 -76.4801 63 -75.4666 64 -76.5238 65 -76.1324
66 -76.9473 67 -76.5059 68 -76.4361 69 -76.1134 70 -76.6010
71 -76.0680 72 -76.3695 73 -76.0533 74 -76.5539 75 -76.2761
76 -76.7910 77 -76.2929 78 -76.4019 79 -75.4940 80 -76.1116
81 -76.0844 82 -76.5055 83 -76.4865 84 -76.2476 85 -76.1581
86 -76.9632 87 -76.0426 88 -76.5333 89 -76.0349 90 -76.4957
91 -76.1762 92 -76.2842 93 -76.1867 94 -76.2818 95 -76.6210
96 -76.6147 97 -76.2775 98 -76.3985 99 -76.0528 100 -76.4689
101 -74.6799 102 -38.9219 103 -40.6586 104 -38.9572 105 -40.6062
106 -38.9401 107 -40.7120 108 -38.9692 109 -40.6891 110 -40.5020
111 -40.3160 112 -40.5440 113 -40.2940 114 -40.1672 115 -40.7060
116 -38.5618 117 -38.7759
E-fermi : -1.1963 XC(G=0): -6.1493 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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250 -3.2825 2.00000
251 -3.2609 2.00000
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254 -3.2131 2.00000
255 -3.1982 2.00000
256 -3.1661 2.00000
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258 -3.1291 2.00000
259 -3.0995 2.00000
260 -3.0779 2.00000
261 -3.0747 2.00000
262 -3.0530 2.00000
263 -3.0280 2.00000
264 -3.0044 2.00000
265 -2.9904 2.00000
266 -2.9839 2.00000
267 -2.9652 2.00000
268 -2.9472 2.00000
269 -2.8698 2.00000
270 -2.8410 2.00000
271 -2.8050 2.00000
272 -2.7467 2.00000
273 -2.7182 2.00000
274 -2.6898 2.00000
275 -2.6526 2.00000
276 -2.5576 2.00000
277 -2.4988 2.00000
278 -2.4482 2.00000
279 -2.4211 2.00000
280 -1.3647 1.99989
281 2.5600 -0.00000
282 3.1380 -0.00000
283 3.6290 -0.00000
284 4.0305 -0.00000
285 4.3862 0.00000
286 4.4655 0.00000
287 4.4956 0.00000
288 4.5734 0.00000
289 4.6223 0.00000
290 4.8078 0.00000
291 4.8419 0.00000
292 5.1133 0.00000
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294 5.1916 0.00000
295 5.2394 0.00000
296 5.2890 0.00000
297 5.3744 0.00000
298 5.3780 0.00000
299 5.4539 0.00000
300 5.4906 0.00000
301 5.5900 0.00000
302 5.6427 0.00000
303 5.7168 0.00000
304 5.7211 0.00000
305 5.8527 0.00000
306 5.9100 0.00000
307 5.9951 0.00000
308 6.0405 0.00000
309 6.0916 0.00000
310 6.1255 0.00000
311 6.1904 0.00000
312 6.2214 0.00000
313 6.2538 0.00000
314 6.2744 0.00000
315 6.3396 0.00000
316 6.3484 0.00000
317 6.3650 0.00000
318 6.4100 0.00000
319 6.4572 0.00000
320 6.5116 0.00000
321 6.5474 0.00000
322 6.5564 0.00000
323 6.5911 0.00000
324 6.5936 0.00000
325 6.6312 0.00000
326 6.6553 0.00000
327 6.6657 0.00000
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330 6.8020 0.00000
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332 6.8435 0.00000
333 6.8602 0.00000
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335 6.8795 0.00000
336 6.9257 0.00000
337 6.9910 0.00000
338 6.9961 0.00000
339 7.0331 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9551 2.00000
3 -21.8044 2.00000
4 -21.6950 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
19.211 26.808 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.808 37.414 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
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0.073 -0.040 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.014 0.046 0.667 0.004 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.004 0.736 0.003
-0.032 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.665
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57712.52863 57631.01452-69312.41569 -100.32081 449.38370 -171.95198
Hartree 67647.18706 67334.27531-57023.68390 -6.60792 471.94982 -114.35799
E(xc) -2611.03445 -2609.53518 -2611.13271 0.54251 -0.15376 -0.32909
Local ************************118434.97451 109.09077 -940.68038 257.91052
n-local -799.92252 -795.20536 -780.64993 -10.95033 -3.95376 -0.37135
augment 335.36276 332.15248 329.54712 1.12084 1.56487 1.84143
Kinetic 10532.26636 10479.52670 10439.26695 14.88740 23.40029 26.19538
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.5919973 -24.7049435 -40.4964576 7.7624579 1.5107810 -1.0630827
in kB -12.6704889 -17.7935290 -29.1672349 5.5908454 1.0881274 -0.7656764
external PRESSURE = -19.8770843 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.493E+01 0.113E+02 0.737E+02 -.445E+01 -.104E+02 -.736E+02 -.458E+00 -.764E+00 -.313E-01 -.295E-04 -.123E-03 -.234E-03
0.232E+01 0.785E+01 0.231E+03 -.248E+01 -.764E+01 -.231E+03 0.765E-01 -.258E+00 -.306E+00 -.981E-05 -.533E-04 0.179E-03
0.444E+02 0.565E+02 -.460E+03 -.445E+02 -.576E+02 0.459E+03 0.710E-01 0.106E+01 0.428E+00 0.659E-05 -.303E-03 0.433E-03
0.248E+01 -.905E+01 0.508E+03 -.281E+01 0.117E+02 -.510E+03 0.320E+00 -.270E+01 0.146E+01 0.971E-04 -.553E-04 0.175E-03
0.188E+02 0.456E+00 -.770E+02 -.159E+02 0.101E+01 0.776E+02 -.297E+01 -.926E+00 -.122E+01 -.995E-04 -.780E-04 -.459E-03
0.814E+01 0.290E+00 0.375E+03 -.796E+01 -.104E+00 -.376E+03 -.188E+00 -.171E+00 0.289E+00 -.705E-04 -.397E-04 0.382E-03
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0.294E+02 -.643E+02 -.449E+03 -.310E+02 0.635E+02 0.448E+03 0.160E+01 0.773E+00 0.322E+00 0.526E-04 0.380E-03 0.828E-03
0.329E+01 -.146E+02 0.509E+03 -.352E+01 0.172E+02 -.511E+03 0.230E+00 -.262E+01 0.162E+01 0.941E-04 0.197E-03 0.323E-04
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0.778E+02 0.872E+02 -.867E+03 -.807E+02 -.714E+02 0.898E+03 0.288E+01 -.158E+02 -.309E+02 0.279E-03 -.614E-03 0.892E-03
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0.902E+02 -.464E+02 0.892E+03 -.116E+03 0.420E+02 -.912E+03 0.262E+02 0.444E+01 0.204E+02 0.264E-03 -.333E-03 0.123E-03
0.732E+02 -.460E+02 -.687E+02 -.885E+02 0.551E+02 0.781E+02 0.150E+02 -.897E+01 -.989E+01 -.118E-03 0.230E-03 -.573E-03
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0.983E+01 0.949E+02 0.694E+03 -.121E+02 -.118E+03 -.696E+03 0.224E+01 0.232E+02 0.247E+01 -.865E-04 0.300E-03 0.541E-03
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0.681E+02 -.483E+02 0.909E+03 -.895E+02 0.416E+02 -.934E+03 0.214E+02 0.666E+01 0.249E+02 0.285E-04 -.259E-03 -.850E-04
0.527E+02 -.162E+02 -.116E+03 -.658E+02 0.299E+02 0.130E+03 0.132E+02 -.138E+02 -.143E+02 0.243E-03 -.246E-03 -.553E-03
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0.170E+00 0.701E+02 0.696E+03 0.260E+00 -.869E+02 -.700E+03 -.377E+00 0.168E+02 0.367E+01 0.788E-04 -.694E-04 0.556E-03
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-.145E+02 -.494E+02 0.135E+03 0.168E+02 0.561E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.198E-04 0.414E-05 -.155E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.302E-05 -.656E-04 -.157E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.124E-04 0.136E-04 0.151E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.676E-05 0.711E-04 -.108E-03
-.359E+02 0.359E+02 -.267E+02 0.418E+02 -.385E+02 0.224E+02 -.594E+01 0.264E+01 0.430E+01 -.204E-04 -.489E-04 0.243E-04
0.453E+02 0.545E+02 -.977E+02 -.511E+02 -.591E+02 0.944E+02 0.582E+01 0.463E+01 0.327E+01 -.144E-04 -.114E-03 0.764E-04
0.458E+02 -.773E+02 -.146E+03 -.507E+02 0.840E+02 0.145E+03 0.485E+01 -.674E+01 0.461E+00 -.929E-04 -.319E-05 0.136E-03
-.257E+02 0.752E+02 -.164E+03 0.282E+02 -.830E+02 0.165E+03 -.255E+01 0.775E+01 -.600E+00 0.478E-04 -.614E-04 0.278E-03
0.309E+02 0.154E-01 -.205E+03 -.346E+02 -.277E+01 0.212E+03 0.368E+01 0.277E+01 -.688E+01 0.674E-05 0.558E-04 0.375E-03
-.864E+02 0.116E+02 -.168E+03 0.942E+02 -.127E+02 0.171E+03 -.781E+01 0.113E+01 -.270E+01 -.506E-04 0.767E-04 0.124E-03
-.562E+02 0.221E+02 -.123E+03 0.634E+02 -.258E+02 0.123E+03 -.722E+01 0.376E+01 -.540E+00 -.171E-03 0.865E-04 0.113E-03
0.344E+02 -.229E+02 -.532E+02 -.362E+02 0.231E+02 0.448E+02 0.173E+01 -.125E+00 0.818E+01 -.669E-04 0.685E-04 0.281E-03
-----------------------------------------------------------------------------------------------
-.140E+03 -.188E+02 0.100E+03 0.995E-13 -.490E-12 0.796E-12 0.140E+03 0.188E+02 -.100E+03 -.576E-03 0.841E-03 0.263E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.022619 0.095934 0.058430
3.65212 1.18156 7.18930 -0.085206 -0.053639 -0.085592
2.93854 0.85636 14.24782 0.014096 -0.013055 0.009279
0.98910 3.84707 3.50002 -0.006402 -0.017468 -0.035190
0.92085 3.69558 10.83033 -0.068360 0.543409 -0.611231
3.43530 3.58730 5.34971 -0.010512 0.014107 -0.085786
3.37153 3.35139 12.55417 -0.025451 -0.011595 0.004207
1.26609 6.12413 8.94221 -0.115029 -0.222911 0.245044
3.70954 6.05660 7.17783 -0.034759 0.002305 0.038232
3.23637 5.73543 14.48232 -0.014665 -0.019260 0.026999
1.11662 8.70475 3.42756 0.001377 -0.009621 -0.043189
0.87078 8.50959 10.85368 0.417397 -0.286749 -0.040023
3.51474 8.46827 5.34655 -0.020704 -0.033174 -0.094763
3.38939 8.16164 12.63569 -0.009903 0.043684 -0.017279
6.09869 1.66134 9.05363 0.036443 -0.040339 -0.234894
8.48284 0.93746 7.21389 0.067071 -0.037744 -0.120434
7.94399 1.18325 14.44630 -0.024376 -0.006604 0.010577
5.82459 3.56938 3.47336 0.044108 -0.007508 -0.015390
5.85726 4.11193 10.79327 -0.247268 0.868165 -0.177413
8.26296 3.36034 5.36980 0.009804 0.069275 -0.090014
8.19036 3.44322 12.55506 -0.001472 0.011934 0.001312
6.17059 6.58832 9.01652 -0.059809 -0.084394 0.101975
8.54518 5.86533 7.14066 0.078122 0.016276 0.014914
7.97906 6.37276 15.20873 -0.016509 0.011224 0.010256
5.89578 8.44666 3.45139 0.049513 -0.008928 0.001186
5.76001 8.98597 10.84576 0.405843 -0.656935 0.578991
8.36136 8.25931 5.29831 0.011413 0.002055 -0.109477
8.22051 8.33820 12.75217 -0.002277 -0.036693 0.023687
9.41277 3.75819 15.25695 -0.010393 0.025720 0.005012
5.29974 2.09593 15.15421 0.009562 0.000893 0.000486
5.52545 5.01211 16.21124 -0.060751 0.017251 -0.045952
0.70693 0.14143 2.41478 -0.016766 -0.014942 0.022606
0.80354 0.27316 10.26625 -0.095319 -0.028401 0.010521
2.94701 2.33916 6.28181 0.005705 0.006249 0.037855
2.88771 1.80845 12.91668 -0.011389 0.013665 -0.010965
1.51405 2.61122 2.51433 0.000843 0.037576 0.011813
1.53129 2.68814 9.71572 -0.027823 -0.182900 -0.068719
4.08418 4.76374 6.26957 0.021688 -0.069366 -0.006524
3.51537 4.23924 13.92342 0.021935 -0.008992 0.002275
4.54227 3.00340 4.30632 0.032797 -0.020766 0.012101
4.37915 3.64663 11.25426 -0.455987 -0.662049 1.087638
2.17960 4.23687 4.54798 -0.037371 0.019556 0.021168
1.95119 3.97176 12.01633 0.024267 0.001759 0.009312
2.61443 0.67776 8.34077 0.024796 -0.005723 -0.010384
1.47351 0.66797 14.93361 0.004650 0.002762 0.014545
0.14594 1.40314 7.86828 -0.033849 0.024065 -0.016284
8.73881 2.23763 15.43310 0.018065 -0.005802 -0.000355
0.50429 5.06347 2.56386 -0.008601 -0.017672 0.023971
0.70026 5.12930 10.09721 -0.307354 0.184843 -0.512299
3.01379 7.22496 6.27768 -0.011916 0.051587 -0.008389
3.74318 6.71208 13.26947 -0.012237 -0.020435 -0.038414
1.62502 7.42434 2.49227 0.003534 0.006954 0.024631
1.41301 7.57706 9.64875 -0.049699 0.133932 -0.006819
4.11910 9.66193 6.27926 0.021293 -0.022237 0.027392
3.67657 9.21379 13.84128 -0.003793 0.009130 0.001844
4.65353 7.88023 4.34164 0.015858 0.004683 0.032342
4.29534 8.47306 11.32413 0.158577 -0.060524 0.005808
2.28489 9.10392 4.49575 -0.011422 0.026001 0.035458
1.83839 8.36429 12.16468 -0.005280 0.031801 0.001350
2.70938 5.61923 8.39061 0.073724 0.018005 -0.074330
0.28934 6.25201 7.65414 -0.020842 0.063760 -0.087654
8.94035 5.19850 15.93041 -0.009619 -0.024134 -0.004949
5.44646 9.61874 2.44216 0.012661 -0.010762 0.014552
5.61774 0.77526 10.33697 0.069035 -0.056447 0.260103
7.97477 1.89250 6.00260 -0.025412 0.022811 0.043072
7.66346 1.96533 13.03203 -0.004174 -0.001877 -0.002170
6.34807 2.30089 2.53032 -0.009154 0.026304 0.007182
6.42912 3.15709 9.60395 0.086875 -0.052686 0.208379
8.57548 4.32833 6.63677 -0.011508 -0.089152 -0.032788
9.03727 4.16303 13.71985 -0.001867 -0.006504 -0.004816
9.51132 3.20221 4.34874 0.052330 -0.032686 0.004542
9.23204 3.17467 11.40587 1.107458 -0.330744 -1.762045
6.98899 3.94268 4.55149 -0.044477 0.012679 0.015008
6.89401 4.24146 12.04771 0.003849 -0.006382 0.000850
7.40348 0.94330 8.42361 -0.098281 0.025797 0.087368
6.50863 0.94872 15.22232 -0.005773 0.023244 -0.007950
4.96210 1.80524 7.91040 0.078881 0.018193 0.097640
3.83147 1.48985 15.48387 -0.011901 -0.002814 -0.018702
5.40975 4.75821 2.47045 -0.007638 -0.002406 -0.007972
5.73783 5.63544 10.25661 -0.198011 0.060224 -0.332484
8.05979 6.77225 5.88408 -0.033023 0.041445 0.007469
8.24673 6.99438 13.69670 0.005040 0.020144 -0.009811
6.38818 7.16377 2.51243 0.009348 0.017811 0.014286
6.32809 8.08806 9.62085 -0.014529 0.131518 -0.043130
8.67768 9.19784 6.59030 0.012546 -0.019908 0.023353
8.65773 9.53570 13.90119 -0.000632 0.000113 -0.005979
9.60864 8.12604 4.27782 0.060632 -0.026264 0.023826
9.13650 8.06737 11.37972 -0.621859 0.497866 1.525396
7.09137 8.85605 4.48321 -0.050772 0.037193 0.003278
6.76916 8.82080 12.15930 0.007280 0.003502 0.006427
7.57319 6.05444 8.42243 -0.026314 -0.005071 0.000102
6.52959 5.63369 15.08254 0.002145 0.014831 -0.001045
5.07830 6.63346 7.82361 0.013561 0.023213 -0.042102
4.08167 5.71499 15.90451 0.045442 0.001259 -0.009045
5.59138 3.37153 16.11040 0.002700 0.023483 -0.003746
5.24268 2.51393 13.55360 -0.010439 -0.013885 -0.001038
8.04946 7.54340 16.35103 -0.013731 -0.015460 -0.018276
1.18992 3.57149 15.79046 0.005683 0.005308 0.006984
1.73752 6.27623 14.83598 -0.024112 -0.027830 -0.020136
5.91994 5.42425 17.74623 0.013268 0.000013 0.026187
3.55896 6.75212 18.74380 0.032507 0.017072 0.289526
1.01464 1.08523 2.51103 0.003181 -0.016242 -0.013538
1.95568 2.89529 1.69761 0.007436 -0.015241 -0.005363
0.94436 5.95778 2.56480 0.010901 0.012294 -0.011991
2.05618 7.67303 1.65822 0.000164 -0.016205 0.000831
5.78160 0.81113 2.52924 0.002332 -0.015371 -0.027650
6.72430 2.56641 1.67514 0.000448 -0.011974 0.004087
5.78424 5.68039 2.53562 0.013062 0.019826 -0.010697
6.77779 7.41649 1.65929 0.004129 -0.018308 0.004958
6.00398 2.17264 13.03171 -0.000274 -0.006338 -0.016239
0.78638 0.11169 14.51616 0.005268 -0.000810 -0.001982
7.47341 8.32086 16.26575 -0.005992 -0.020065 -0.014450
1.47411 2.63698 15.84830 0.011993 -0.010665 0.004620
1.32638 5.93457 15.65036 0.030593 0.011069 0.024212
6.83598 5.27818 18.03358 -0.006409 0.017056 0.034559
4.42460 6.29814 18.78491 -0.075498 0.063464 -0.005379
3.37903 6.75594 17.79043 -0.070954 0.016368 -0.168783
-----------------------------------------------------------------------------------
total drift: 0.061931 0.024389 -0.001262
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2336934817 eV
energy without entropy= -847.2452893294 energy(sigma->0) = -847.23755876
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.984 0.501 2.116
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.530 2.153
6 0.619 0.975 0.509 2.103
7 0.604 0.925 0.472 2.001
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 0.478 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.985 0.518 2.125
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.468 2.030
25 0.629 0.982 0.500 2.112
26 0.616 0.965 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.602 0.902 0.441 1.944
29 0.624 0.960 0.477 2.061
30 0.627 0.973 0.490 2.090
31 0.625 0.971 0.492 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 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.962 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.990 0.006 4.230
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 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.198
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.993 0.007 4.242
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.219
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.975 0.005 4.209
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.962 0.006 4.206
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.240 2.983 0.006 4.230
93 1.231 3.007 0.005 4.242
94 1.239 2.972 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 4.209
98 1.245 2.960 0.011 4.215
99 1.243 2.960 0.011 4.214
100 1.240 2.965 0.010 4.216
101 1.250 2.936 0.015 4.201
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 0.158 0.006 0.000 0.164
--------------------------------------------------
tot 108.14 239.33 16.13 363.60
total amount of memory used by VASP MPI-rank0 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1031.281
User time (sec): 837.685
System time (sec): 193.596
Elapsed time (sec): 1032.372
Maximum memory used (kb): 941300.
Average memory used (kb): N/A
Minor page faults: 296261
Major page faults: 0
Voluntary context switches: 23081