./iterations/neb0_image01_iter67_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 20:56:56
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 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 1.66
11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
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 0.840 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 0.818 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 0.843 0.855 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 1.65 76 1.67
31 0.567 0.514 0.692- 92 1.63 100 1.64 94 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 0.297 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 0.407 0.513- 5 1.60 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.151 0.068 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 0.378 0.945 0.591- 3 1.62 14 1.63
56 0.478 0.809 0.185- 13 1.63 25 1.63
57 0.441 0.870 0.483- 14 1.62 26 1.62
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.189 0.859 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 0.534 0.680- 29 1.66 24 1.68
63 0.559 0.987 0.104- 106 1.00 25 1.61
64 0.577 0.080 0.441- 26 1.62 15 1.63
65 0.818 0.194 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 17 1.64 21 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 0.098 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 0.978 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 0.579 0.644- 24 1.63 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.418 0.587 0.679- 31 1.64 10 1.66
95 0.573 0.346 0.688- 30 1.62 31 1.64
96 0.538 0.259 0.579- 110 0.98 30 1.65
97 0.826 0.775 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 0.555 0.758- 115 0.97 31 1.64
101 0.364 0.693 0.800- 117 0.97 116 0.99
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 0.677- 98 0.98
114 0.134 0.609 0.667- 99 0.97
115 0.703 0.541 0.770- 100 0.97
116 0.453 0.646 0.801- 101 0.99
117 0.346 0.694 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
0.301797590 0.087700720 0.608250380
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346007930 0.344016710 0.535954610
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.331732120 0.588702370 0.618296090
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347928450 0.837641590 0.539361610
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.815062530 0.121310160 0.616655200
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840416740 0.353202200 0.535894830
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.818419460 0.654279790 0.649362140
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843482640 0.855409250 0.544380120
0.965704490 0.385783270 0.651270550
0.543820640 0.215358670 0.647077980
0.566730950 0.514272130 0.692459820
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.296852810 0.185563190 0.551460840
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360713220 0.435205810 0.594404350
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200268800 0.407376110 0.512940600
0.268303470 0.069554680 0.356021960
0.151357740 0.068436790 0.637466500
0.014977020 0.143995640 0.335854020
0.896841980 0.229552090 0.658739570
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.384110990 0.688758650 0.566427600
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377541380 0.945462550 0.590886340
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188776570 0.858657150 0.519214730
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.917486260 0.533724300 0.679916120
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786366700 0.201438910 0.556242040
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.927066810 0.427126710 0.585660910
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707476820 0.435234460 0.514259060
0.759774050 0.096805540 0.359557990
0.667813330 0.097653090 0.649852420
0.509230030 0.185260820 0.337651730
0.393291130 0.152654090 0.661010540
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.845630240 0.717676230 0.584728340
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.888231350 0.978390590 0.593440530
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694702120 0.905265660 0.519019970
0.777189760 0.621330640 0.359507640
0.669558920 0.578656950 0.644404010
0.521155360 0.680751250 0.333947090
0.418297010 0.586641950 0.679073400
0.573152750 0.346115630 0.688027540
0.538356600 0.258752300 0.578819880
0.826455180 0.774684450 0.697904690
0.121870710 0.366663530 0.674081360
0.177656680 0.644112370 0.632922640
0.608208420 0.555083140 0.757967110
0.364145530 0.693487030 0.799682930
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
0.616126270 0.223087270 0.556477090
0.080822200 0.011359670 0.619653500
0.766992490 0.854197280 0.694361610
0.151125640 0.270742420 0.676535020
0.134492850 0.608893130 0.667425710
0.702737040 0.540835620 0.769746410
0.453158860 0.645728460 0.801397630
0.346116590 0.693905060 0.758994760
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
0.30179759 0.08770072 0.60825038
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34600793 0.34401671 0.53595461
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33173212 0.58870237 0.61829609
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34792845 0.83764159 0.53936161
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81506253 0.12131016 0.61665520
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84041674 0.35320220 0.53589483
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81841946 0.65427979 0.64936214
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84348264 0.85540925 0.54438012
0.96570449 0.38578327 0.65127055
0.54382064 0.21535867 0.64707798
0.56673095 0.51427213 0.69245982
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29685281 0.18556319 0.55146084
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36071322 0.43520581 0.59440435
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20026880 0.40737611 0.51294060
0.26830347 0.06955468 0.35602196
0.15135774 0.06843679 0.63746650
0.01497702 0.14399564 0.33585402
0.89684198 0.22955209 0.65873957
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38411099 0.68875865 0.56642760
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37754138 0.94546255 0.59088634
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18877657 0.85865715 0.51921473
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91748626 0.53372430 0.67991612
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78636670 0.20143891 0.55624204
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92706681 0.42712671 0.58566091
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70747682 0.43523446 0.51425906
0.75977405 0.09680554 0.35955799
0.66781333 0.09765309 0.64985242
0.50923003 0.18526082 0.33765173
0.39329113 0.15265409 0.66101054
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84563024 0.71767623 0.58472834
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88823135 0.97839059 0.59344053
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69470212 0.90526566 0.51901997
0.77718976 0.62133064 0.35950764
0.66955892 0.57865695 0.64440401
0.52115536 0.68075125 0.33394709
0.41829701 0.58664195 0.67907340
0.57315275 0.34611563 0.68802754
0.53835660 0.25875230 0.57881988
0.82645518 0.77468445 0.69790469
0.12187071 0.36666353 0.67408136
0.17765668 0.64411237 0.63292264
0.60820842 0.55508314 0.75796711
0.36414553 0.69348703 0.79968293
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
0.61612627 0.22308727 0.55647709
0.08082220 0.01135967 0.61965350
0.76699249 0.85419728 0.69436161
0.15112564 0.27074242 0.67653502
0.13449285 0.60889313 0.66742571
0.70273704 0.54083562 0.76974641
0.45315886 0.64572846 0.80139763
0.34611659 0.69390506 0.75899476
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94081229 0.85458388 14.24989526
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37161199 3.35220891 12.55617310
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23250393 5.73650428 14.48524294
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.39032615 8.16224770 12.63599120
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.94223011 1.18208502 14.44680070
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18928965 3.44171526 12.55477259
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97494111 6.37551164 15.21304842
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21916476 8.33538146 12.75356325
9.41013358 3.75919563 15.25775804
5.29916234 2.09852380 15.15953585
5.52240773 5.01123220 16.22272708
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.89262877 1.80818710 12.91944809
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51490504 4.24078468 13.92551490
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95148327 3.96960318 12.01700824
2.61443487 0.67776306 8.34076855
1.47487825 0.66686998 14.93436117
0.14594088 1.40313959 7.86828051
8.73911524 2.23682902 15.43273985
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.74290040 6.71148469 13.27008456
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.67888402 9.21288964 13.84309609
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83949931 8.36703004 12.16399655
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.94027971 5.20078037 15.92885729
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66260876 1.96288520 13.03146052
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.03363566 4.16205934 13.72067639
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89388053 4.24106385 12.04789669
7.40348147 0.94330416 8.42360953
6.50738679 0.95156296 15.22453454
4.96210037 1.80524071 7.91039668
3.83235462 1.48751030 15.48594341
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.24009166 6.99326684 13.69882844
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.65521051 9.53375099 13.90293484
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76939976 8.82119828 12.15943377
7.57318572 6.05444458 8.42242995
6.52439638 5.63861849 15.09689094
5.07830460 6.63345802 7.82360556
4.07601992 5.71642689 15.90911431
5.58498380 3.37266146 16.11888904
5.24591898 2.52136521 13.56040693
8.05324374 7.54877318 16.35028775
1.18754720 3.57288677 15.79216240
1.73114354 6.27643705 14.82790907
5.92657747 5.40890774 17.75741090
3.54835057 6.75755954 18.73471579
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
6.00373154 2.17383375 13.03696719
0.78755738 0.11069226 14.51704391
7.47382026 8.32357164 16.26728160
1.47261660 2.63820078 15.84964596
1.31054137 5.93324950 15.63623596
6.84769459 5.27007535 18.03337257
4.41572494 6.29218475 18.77488723
3.37267081 6.76163295 17.78148636
--------------------------------------------------------------------------------------------------------
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 426181. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12115. 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 1365
Maximum index for augmentation-charges 1351 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4232231E+04 (-0.2386405E+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 = 45983.19964326
-Hartree energ DENC = -76087.95038444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.84818045
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00735975
eigenvalues EBANDS = -1935.91942520
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.23057073 eV
energy without entropy = 4232.23793048 energy(sigma->0) = 4232.23302398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4662826E+04 (-0.4559928E+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 = 45983.19964326
-Hartree energ DENC = -76087.95038444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.84818045
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02211905
eigenvalues EBANDS = -6598.77444371
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.59496898 eV
energy without entropy = -430.61708803 energy(sigma->0) = -430.60234200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129080E+03 (-0.5106863E+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 = 45983.19964326
-Hartree energ DENC = -76087.95038444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.84818045
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01209289
eigenvalues EBANDS = -7111.67238569
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.50293712 eV
energy without entropy = -943.51503002 energy(sigma->0) = -943.50696809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1221895E+02 (-0.1217414E+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 = 45983.19964326
-Hartree energ DENC = -76087.95038444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.84818045
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01202879
eigenvalues EBANDS = -7123.89127255
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.72188808 eV
energy without entropy = -955.73391687 energy(sigma->0) = -955.72589768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3950235E+00 (-0.3944843E+00)
number of electron 559.9999909 magnetization
augmentation part 51.8859418 magnetization
Broyden mixing:
rms(total) = 0.81259E+01 rms(broyden)= 0.81202E+01
rms(prec ) = 0.84374E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.19964326
-Hartree energ DENC = -76087.95038444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.84818045
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01201254
eigenvalues EBANDS = -7124.28627981
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.11691159 eV
energy without entropy = -956.12892414 energy(sigma->0) = -956.12091577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080599E+03 (-0.4709302E+02)
number of electron 559.9999921 magnetization
augmentation part 42.2432728 magnetization
Broyden mixing:
rms(total) = 0.37639E+01 rms(broyden)= 0.37616E+01
rms(prec ) = 0.37966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1348
1.1348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.19964326
-Hartree energ DENC = -77393.31883444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.82272979
PAW double counting = 45921.55839296 -45524.92629224
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5771.12144273
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.05703660 eV
energy without entropy = -848.06863241 energy(sigma->0) = -848.06090187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4676799E+00 (-0.1439423E+01)
number of electron 559.9999922 magnetization
augmentation part 41.5634739 magnetization
Broyden mixing:
rms(total) = 0.14621E+01 rms(broyden)= 0.14619E+01
rms(prec ) = 0.14901E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2794
1.2794 1.2794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.19964326
-Hartree energ DENC = -77601.85403218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.98676686
PAW double counting = 65593.19362381 -65196.23172342
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5573.61240188
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.58935673 eV
energy without entropy = -847.60095257 energy(sigma->0) = -847.59322201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3383588E+00 (-0.9582724E-01)
number of electron 559.9999922 magnetization
augmentation part 41.7774339 magnetization
Broyden mixing:
rms(total) = 0.59252E+00 rms(broyden)= 0.59251E+00
rms(prec ) = 0.60983E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5583
1.0866 1.0866 2.5017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.19964326
-Hartree energ DENC = -77699.17100944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.96686907
PAW double counting = 75655.64477992 -75258.73605607
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5479.88399149
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.25099793 eV
energy without entropy = -847.26259377 energy(sigma->0) = -847.25486321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4684017E-01 (-0.4110227E-01)
number of electron 559.9999922 magnetization
augmentation part 41.7025256 magnetization
Broyden mixing:
rms(total) = 0.85639E-01 rms(broyden)= 0.85594E-01
rms(prec ) = 0.96259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5011
2.5218 1.0375 1.0375 1.4078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.19964326
-Hartree energ DENC = -77823.58348711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.88300586
PAW double counting = 83500.22241822 -83103.88858224
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5360.76592258
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20415776 eV
energy without entropy = -847.21575360 energy(sigma->0) = -847.20802304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6345054E-02 (-0.7063602E-02)
number of electron 559.9999922 magnetization
augmentation part 41.6596088 magnetization
Broyden mixing:
rms(total) = 0.58909E-01 rms(broyden)= 0.58881E-01
rms(prec ) = 0.67224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3865
2.5549 1.6690 1.0273 1.0273 0.6540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.19964326
-Hartree energ DENC = -77846.80522513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43404777
PAW double counting = 83060.31327594 -82663.94292148
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5338.13809001
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21050281 eV
energy without entropy = -847.22209866 energy(sigma->0) = -847.21436809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.2212389E-03 (-0.6500023E-03)
number of electron 559.9999922 magnetization
augmentation part 41.6729670 magnetization
Broyden mixing:
rms(total) = 0.33138E-01 rms(broyden)= 0.33135E-01
rms(prec ) = 0.42102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4775
2.5002 2.2686 1.0303 1.0303 1.0178 1.0178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.19964326
-Hartree energ DENC = -77857.64102691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53855828
PAW double counting = 82846.80228940 -82450.35009861
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5327.48841383
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21028157 eV
energy without entropy = -847.22187742 energy(sigma->0) = -847.21414685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1430881E-02 (-0.7040583E-03)
number of electron 559.9999922 magnetization
augmentation part 41.6736006 magnetization
Broyden mixing:
rms(total) = 0.11704E-01 rms(broyden)= 0.11692E-01
rms(prec ) = 0.20820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5063
2.9627 2.5203 1.1491 1.1491 0.9029 0.9300 0.9300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.19964326
-Hartree energ DENC = -77874.76583089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67858912
PAW double counting = 82525.79142888 -82129.27209398
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5310.57221568
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21171245 eV
energy without entropy = -847.22330830 energy(sigma->0) = -847.21557774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3417108E-02 (-0.4398261E-03)
number of electron 559.9999922 magnetization
augmentation part 41.6787403 magnetization
Broyden mixing:
rms(total) = 0.13466E-01 rms(broyden)= 0.13460E-01
rms(prec ) = 0.17600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5044
3.1333 2.5407 1.1478 1.1478 1.1479 1.1479 0.8849 0.8849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.19964326
-Hartree energ DENC = -77887.39167075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74908332
PAW double counting = 82432.12182506 -82035.55480176
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5298.06797553
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21512956 eV
energy without entropy = -847.22672541 energy(sigma->0) = -847.21899484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4021070E-02 (-0.2804946E-03)
number of electron 559.9999922 magnetization
augmentation part 41.6779378 magnetization
Broyden mixing:
rms(total) = 0.93603E-02 rms(broyden)= 0.93520E-02
rms(prec ) = 0.12248E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6046
3.5104 2.4372 2.2432 1.1406 1.1406 0.8953 1.0317 1.0214 1.0214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.19964326
-Hartree energ DENC = -77894.65133039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77523443
PAW double counting = 82481.82466868 -82085.25795196
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5290.83818150
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21915063 eV
energy without entropy = -847.23074648 energy(sigma->0) = -847.22301591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4945574E-02 (-0.1244711E-03)
number of electron 559.9999922 magnetization
augmentation part 41.6759236 magnetization
Broyden mixing:
rms(total) = 0.36576E-02 rms(broyden)= 0.36514E-02
rms(prec ) = 0.54102E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7179
4.8565 2.7780 2.4857 1.0807 1.0807 1.0867 1.0867 0.9230 0.9230 0.8782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.19964326
-Hartree energ DENC = -77903.33423733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80928637
PAW double counting = 82581.46882224 -82184.91002622
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.18635136
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22409620 eV
energy without entropy = -847.23569205 energy(sigma->0) = -847.22796149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2192668E-02 (-0.4017347E-04)
number of electron 559.9999922 magnetization
augmentation part 41.6746443 magnetization
Broyden mixing:
rms(total) = 0.36934E-02 rms(broyden)= 0.36921E-02
rms(prec ) = 0.43532E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7143
5.3491 2.8261 2.4702 1.0214 1.0214 1.0228 1.0228 1.1950 1.1196 0.9588
0.8503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.19964326
-Hartree energ DENC = -77907.37551363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81368579
PAW double counting = 82595.76844627 -82199.21368788
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5278.14762953
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22628887 eV
energy without entropy = -847.23788472 energy(sigma->0) = -847.23015415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1039369E-02 (-0.1971846E-04)
number of electron 559.9999922 magnetization
augmentation part 41.6748375 magnetization
Broyden mixing:
rms(total) = 0.25141E-02 rms(broyden)= 0.25125E-02
rms(prec ) = 0.29859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7277
5.6598 2.8263 2.4581 1.3414 1.3414 1.2628 1.0557 1.0557 0.8745 0.8745
0.9912 0.9912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.19964326
-Hartree energ DENC = -77908.42850936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80868254
PAW double counting = 82580.10794206 -82183.55369021
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.09016337
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22732824 eV
energy without entropy = -847.23892409 energy(sigma->0) = -847.23119352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2364
total energy-change (2. order) :-0.7305999E-03 (-0.2767409E-05)
number of electron 559.9999922 magnetization
augmentation part 41.6750867 magnetization
Broyden mixing:
rms(total) = 0.13453E-02 rms(broyden)= 0.13450E-02
rms(prec ) = 0.17186E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8736
6.9109 3.2469 2.5348 2.4831 0.9660 0.9660 1.1754 1.1754 1.0460 1.0460
0.8644 0.9709 0.9709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.19964326
-Hartree energ DENC = -77909.10362628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80548585
PAW double counting = 82569.65857732 -82173.10509186
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.41181398
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22805884 eV
energy without entropy = -847.23965469 energy(sigma->0) = -847.23192412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.5636362E-03 (-0.4131348E-05)
number of electron 559.9999922 magnetization
augmentation part 41.6754241 magnetization
Broyden mixing:
rms(total) = 0.73286E-03 rms(broyden)= 0.73214E-03
rms(prec ) = 0.87711E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8597
7.0947 3.4118 2.6092 2.4836 1.2480 1.2480 0.9865 0.9865 1.0284 1.0284
0.8702 0.8702 1.0852 1.0852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.19964326
-Hartree energ DENC = -77909.81766804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80280269
PAW double counting = 82562.51037637 -82165.95768288
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.69486072
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22862248 eV
energy without entropy = -847.24021832 energy(sigma->0) = -847.23248776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.9339914E-04 (-0.3215279E-05)
number of electron 559.9999922 magnetization
augmentation part 41.6751412 magnetization
Broyden mixing:
rms(total) = 0.68260E-03 rms(broyden)= 0.68143E-03
rms(prec ) = 0.75903E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8182
7.3467 3.5369 2.8014 2.4782 1.2569 1.2569 0.9821 0.9821 1.1239 1.1239
0.9125 0.9125 0.9563 0.8017 0.8017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.19964326
-Hartree energ DENC = -77909.94998087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80570226
PAW double counting = 82564.19490433 -82167.64199693
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.56575477
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22871588 eV
energy without entropy = -847.24031172 energy(sigma->0) = -847.23258116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3376885E-04 (-0.3285557E-06)
number of electron 559.9999922 magnetization
augmentation part 41.6752919 magnetization
Broyden mixing:
rms(total) = 0.58658E-03 rms(broyden)= 0.58654E-03
rms(prec ) = 0.63576E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8229
7.4110 3.7485 2.8128 2.4501 1.6253 1.2553 1.2553 1.0540 1.0540 0.8605
0.9004 0.9004 0.9779 0.9779 0.9418 0.9418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.19964326
-Hartree energ DENC = -77909.99797231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80535522
PAW double counting = 82563.51701951 -82166.96305596
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.51850620
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22874965 eV
energy without entropy = -847.24034549 energy(sigma->0) = -847.23261493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2047412E-04 (-0.2090669E-06)
number of electron 559.9999922 magnetization
augmentation part 41.6753264 magnetization
Broyden mixing:
rms(total) = 0.26937E-03 rms(broyden)= 0.26925E-03
rms(prec ) = 0.30525E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9037
7.8356 4.6843 2.9305 2.4961 2.2175 1.2457 1.2457 0.9873 0.9873 0.9676
0.9676 1.0123 1.0123 1.0242 1.0242 0.8622 0.8622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.19964326
-Hartree energ DENC = -77910.04078203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80593412
PAW double counting = 82565.73241150 -82169.17791091
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.47683291
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22877012 eV
energy without entropy = -847.24036597 energy(sigma->0) = -847.23263540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8647476E-05 (-0.1581502E-06)
number of electron 559.9999922 magnetization
augmentation part 41.6753264 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45983.19964326
-Hartree energ DENC = -77910.10401681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80659385
PAW double counting = 82566.23894177 -82169.68417395
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.41453373
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22877877 eV
energy without entropy = -847.24037461 energy(sigma->0) = -847.23264405
--------------------------------------------------------------------------------------------------------
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 -90.3098 2 -90.2980 3 -90.2436 4 -89.9477 5 -90.0517
6 -90.2162 7 -90.4122 8 -90.1663 9 -90.2352 10 -90.1942
11 -89.9185 12 -90.4377 13 -90.2028 14 -90.3660 15 -90.4589
16 -90.2793 17 -91.1930 18 -89.9645 19 -90.4018 20 -90.1878
21 -90.4746 22 -90.2399 23 -90.1658 24 -90.6515 25 -89.9418
26 -90.5908 27 -90.1810 28 -91.1917 29 -90.7772 30 -90.7128
31 -90.4983 32 -75.4331 33 -76.3271 34 -76.1479 35 -75.9960
36 -76.4487 37 -76.1188 38 -76.1381 39 -75.9467 40 -76.0568
41 -76.2326 42 -76.0640 43 -75.6965 44 -76.1950 45 -76.3091
46 -76.1962 47 -76.7550 48 -75.4627 49 -75.9554 50 -76.0967
51 -76.2020 52 -76.4127 53 -76.1865 54 -76.1558 55 -76.2189
56 -76.0433 57 -76.3550 58 -76.0430 59 -76.3541 60 -76.1100
61 -76.0618 62 -76.4968 63 -75.4656 64 -76.5202 65 -76.1304
66 -76.9421 67 -76.5049 68 -76.4327 69 -76.1117 70 -76.6004
71 -76.0666 72 -76.3682 73 -76.0519 74 -76.5517 75 -76.2732
76 -76.7940 77 -76.2901 78 -76.4000 79 -75.4930 80 -76.1090
81 -76.0828 82 -76.5169 83 -76.4855 84 -76.2455 85 -76.1561
86 -76.9575 87 -76.0413 88 -76.5309 89 -76.0335 90 -76.4908
91 -76.1744 92 -76.2983 93 -76.1848 94 -76.2795 95 -76.6304
96 -76.6051 97 -76.2934 98 -76.3986 99 -76.0594 100 -76.4878
101 -74.6862 102 -38.9209 103 -40.6579 104 -38.9563 105 -40.6055
106 -38.9391 107 -40.7111 108 -38.9682 109 -40.6882 110 -40.4923
111 -40.3135 112 -40.5634 113 -40.2890 114 -40.1768 115 -40.7238
116 -38.4930 117 -38.7894
E-fermi : -1.1980 XC(G=0): -6.1497 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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263 -3.0267 2.00000
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266 -2.9823 2.00000
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270 -2.8389 2.00000
271 -2.8029 2.00000
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276 -2.5565 2.00000
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278 -2.4474 2.00000
279 -2.4199 2.00000
280 -1.3663 1.99990
281 2.5553 -0.00000
282 3.1386 -0.00000
283 3.6272 -0.00000
284 4.0233 -0.00000
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286 4.4660 0.00000
287 4.4961 0.00000
288 4.5696 0.00000
289 4.6187 0.00000
290 4.8098 0.00000
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292 5.1080 0.00000
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294 5.1928 0.00000
295 5.2406 0.00000
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297 5.3715 0.00000
298 5.3778 0.00000
299 5.4531 0.00000
300 5.4880 0.00000
301 5.5907 0.00000
302 5.6436 0.00000
303 5.7148 0.00000
304 5.7200 0.00000
305 5.8527 0.00000
306 5.9094 0.00000
307 5.9966 0.00000
308 6.0372 0.00000
309 6.0904 0.00000
310 6.1226 0.00000
311 6.1915 0.00000
312 6.2231 0.00000
313 6.2534 0.00000
314 6.2719 0.00000
315 6.3401 0.00000
316 6.3486 0.00000
317 6.3654 0.00000
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322 6.5576 0.00000
323 6.5851 0.00000
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335 6.8813 0.00000
336 6.9258 0.00000
337 6.9941 0.00000
338 6.9982 0.00000
339 7.0362 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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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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0.073 -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 57658.54708 57587.29070-69262.82671 -99.24251 445.18184 -170.49727
Hartree 67595.91111 67290.11405-56975.80204 -6.38112 468.67896 -112.47429
E(xc) -2610.98748 -2609.49333 -2611.09571 0.54190 -0.15405 -0.33860
Local ************************118337.28440 107.93187 -933.03959 254.09216
n-local -799.96589 -795.17195 -780.69469 -10.96157 -3.98916 -0.29994
augment 335.35912 332.14686 329.57544 1.11836 1.56450 1.86298
Kinetic 10531.77454 10479.23334 10439.40967 14.95423 23.45318 26.52332
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.1412852 -24.7430539 -40.5524513 7.9611616 1.6956843 -1.1316482
in kB -13.0661089 -17.8209777 -29.2075639 5.7339600 1.2213024 -0.8150601
external PRESSURE = -20.0315502 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
-----------------------------------------------------------------------------------------------
0.491E+01 0.112E+02 0.736E+02 -.443E+01 -.104E+02 -.735E+02 -.457E+00 -.762E+00 -.329E-01 -.226E-04 -.119E-03 -.240E-03
0.232E+01 0.784E+01 0.231E+03 -.249E+01 -.763E+01 -.231E+03 0.767E-01 -.258E+00 -.307E+00 -.173E-04 -.548E-04 0.176E-03
0.447E+02 0.564E+02 -.460E+03 -.448E+02 -.575E+02 0.459E+03 0.803E-02 0.108E+01 0.402E+00 0.574E-05 -.303E-03 0.412E-03
0.248E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.104E-03 -.548E-04 0.176E-03
0.187E+02 0.317E+00 -.772E+02 -.158E+02 0.112E+01 0.778E+02 -.295E+01 -.903E+00 -.119E+01 -.994E-04 -.762E-04 -.475E-03
0.814E+01 0.289E+00 0.375E+03 -.796E+01 -.104E+00 -.376E+03 -.188E+00 -.171E+00 0.288E+00 -.747E-04 -.355E-04 0.379E-03
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0.329E+01 -.146E+02 0.509E+03 -.352E+01 0.172E+02 -.511E+03 0.230E+00 -.262E+01 0.162E+01 0.101E-03 0.200E-03 0.356E-04
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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 0.263E-03 -.332E-03 0.140E-03
0.731E+02 -.459E+02 -.689E+02 -.884E+02 0.550E+02 0.783E+02 0.150E+02 -.898E+01 -.987E+01 -.115E-03 0.228E-03 -.584E-03
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0.983E+01 0.949E+02 0.693E+03 -.121E+02 -.118E+03 -.696E+03 0.224E+01 0.232E+02 0.247E+01 -.819E-04 0.296E-03 0.542E-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 0.356E-04 -.257E-03 -.697E-04
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-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.204E-04 0.391E-05 -.139E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.419E-06 -.683E-04 -.780E-05
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.125E-04 0.117E-04 0.171E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.522E-05 0.699E-04 -.103E-03
-.356E+02 0.362E+02 -.268E+02 0.414E+02 -.389E+02 0.224E+02 -.590E+01 0.268E+01 0.431E+01 -.288E-04 -.428E-04 0.277E-04
0.454E+02 0.544E+02 -.976E+02 -.512E+02 -.590E+02 0.943E+02 0.582E+01 0.462E+01 0.327E+01 -.138E-04 -.113E-03 0.742E-04
0.462E+02 -.771E+02 -.146E+03 -.511E+02 0.838E+02 0.146E+03 0.488E+01 -.672E+01 0.444E+00 -.936E-04 -.681E-05 0.136E-03
-.257E+02 0.752E+02 -.164E+03 0.283E+02 -.829E+02 0.165E+03 -.256E+01 0.773E+01 -.596E+00 0.499E-04 -.640E-04 0.277E-03
0.313E+02 0.603E-01 -.204E+03 -.350E+02 -.284E+01 0.211E+03 0.376E+01 0.278E+01 -.684E+01 0.217E-05 0.525E-04 0.379E-03
-.868E+02 0.110E+02 -.167E+03 0.946E+02 -.120E+02 0.170E+03 -.784E+01 0.107E+01 -.260E+01 -.455E-04 0.767E-04 0.123E-03
-.551E+02 0.224E+02 -.123E+03 0.618E+02 -.259E+02 0.123E+03 -.701E+01 0.373E+01 -.521E+00 -.173E-03 0.879E-04 0.116E-03
0.340E+02 -.231E+02 -.532E+02 -.357E+02 0.232E+02 0.448E+02 0.169E+01 -.126E+00 0.821E+01 -.680E-04 0.691E-04 0.282E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.189E+02 0.100E+03 -.711E-12 0.490E-12 -.902E-12 0.139E+03 0.190E+02 -.100E+03 -.634E-03 0.885E-03 0.259E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.021401 0.094496 0.061123
3.65212 1.18156 7.18930 -0.085449 -0.053490 -0.084107
2.94081 0.85458 14.24990 -0.008194 0.011373 0.001164
0.98910 3.84707 3.50002 -0.006645 -0.017535 -0.034407
0.92085 3.69558 10.83033 -0.060336 0.536829 -0.602897
3.43530 3.58730 5.34971 -0.010724 0.013726 -0.084980
3.37161 3.35221 12.55617 0.008129 -0.007548 -0.001400
1.26609 6.12413 8.94221 -0.113390 -0.220544 0.242909
3.70954 6.05660 7.17783 -0.034613 0.002267 0.038410
3.23250 5.73650 14.48524 0.027773 -0.023309 -0.024829
1.11662 8.70475 3.42756 0.001140 -0.009550 -0.042405
0.87078 8.50959 10.85368 0.419770 -0.276973 -0.036793
3.51474 8.46827 5.34655 -0.020782 -0.032838 -0.094020
3.39033 8.16225 12.63599 -0.019440 0.008132 0.004256
6.09869 1.66134 9.05363 0.035757 -0.040041 -0.233223
8.48284 0.93746 7.21389 0.067272 -0.037406 -0.118983
7.94223 1.18209 14.44680 -0.001462 0.010153 0.006212
5.82459 3.56938 3.47336 0.043868 -0.007570 -0.014672
5.85726 4.11193 10.79327 -0.254721 0.864342 -0.173736
8.26296 3.36034 5.36980 0.009492 0.068779 -0.089344
8.18929 3.44172 12.55477 0.005884 -0.007688 0.001075
6.17059 6.58832 9.01652 -0.060365 -0.084757 0.102427
8.54518 5.86533 7.14066 0.077245 0.016149 0.014882
7.97494 6.37551 15.21305 0.007433 -0.019042 -0.022269
5.89578 8.44666 3.45139 0.049316 -0.008918 0.001868
5.76001 8.98597 10.84576 0.414054 -0.654146 0.581622
8.36136 8.25931 5.29831 0.011198 0.002371 -0.108727
8.21916 8.33538 12.75356 0.002038 0.017703 -0.012030
9.41013 3.75920 15.25776 0.015598 -0.019590 -0.010090
5.29916 2.09852 15.15954 -0.007836 -0.001071 -0.021495
5.52241 5.01123 16.22273 -0.167641 0.068671 -0.117224
0.70693 0.14143 2.41478 -0.016989 -0.014883 0.022188
0.80354 0.27316 10.26625 -0.098089 -0.025894 0.005189
2.94701 2.33916 6.28181 0.005466 0.006681 0.037124
2.89263 1.80819 12.91945 -0.016011 0.008248 -0.011439
1.51405 2.61122 2.51433 0.000673 0.037488 0.011401
1.53129 2.68814 9.71572 -0.029260 -0.181165 -0.070009
4.08418 4.76374 6.26957 0.021392 -0.069334 -0.006841
3.51491 4.24078 13.92551 0.007665 -0.011827 -0.000460
4.54227 3.00340 4.30632 0.032778 -0.020710 0.011588
4.37915 3.64663 11.25426 -0.467690 -0.666825 1.115789
2.17960 4.23687 4.54798 -0.037823 0.019643 0.020650
1.95148 3.96960 12.01701 -0.003884 0.010585 -0.001566
2.61443 0.67776 8.34077 0.025182 -0.005724 -0.011442
1.47488 0.66687 14.93436 0.003656 0.001074 0.010459
0.14594 1.40314 7.86828 -0.034723 0.024266 -0.017684
8.73912 2.23683 15.43274 0.006165 -0.003716 -0.000222
0.50429 5.06347 2.56386 -0.008814 -0.017564 0.023541
0.70026 5.12930 10.09721 -0.304313 0.181310 -0.504798
3.01379 7.22496 6.27768 -0.012203 0.051565 -0.008680
3.74290 6.71148 13.27008 -0.028509 -0.007403 -0.015989
1.62502 7.42434 2.49227 0.003378 0.006826 0.024191
1.41301 7.57706 9.64875 -0.050155 0.131541 -0.006036
4.11910 9.66193 6.27926 0.021069 -0.022712 0.026676
3.67888 9.21289 13.84310 -0.001693 -0.010650 -0.015323
4.65353 7.88023 4.34164 0.015792 0.004629 0.031864
4.29534 8.47306 11.32413 0.168402 -0.058054 0.001127
2.28489 9.10392 4.49575 -0.011879 0.025945 0.034910
1.83950 8.36703 12.16400 0.001364 0.025912 0.014558
2.70938 5.61923 8.39061 0.072801 0.017983 -0.074140
0.28934 6.25201 7.65414 -0.020814 0.063344 -0.087016
8.94028 5.20078 15.92886 -0.025573 -0.004842 0.015356
5.44646 9.61874 2.44216 0.012407 -0.010702 0.014159
5.61774 0.77526 10.33697 0.068277 -0.057928 0.259757
7.97477 1.89250 6.00260 -0.025698 0.023196 0.042348
7.66261 1.96289 13.03146 0.002384 0.012745 -0.007891
6.34807 2.30089 2.53032 -0.009343 0.026222 0.006826
6.42912 3.15709 9.60395 0.087812 -0.052547 0.207097
8.57548 4.32833 6.63677 -0.011637 -0.088996 -0.033014
9.03364 4.16206 13.72068 0.006510 0.000476 -0.004020
9.51132 3.20221 4.34874 0.052354 -0.032565 0.004032
9.23204 3.17467 11.40587 1.099972 -0.328629 -1.749315
6.98899 3.94268 4.55149 -0.044858 0.012766 0.014557
6.89388 4.24106 12.04790 -0.003360 -0.002360 -0.006242
7.40348 0.94330 8.42361 -0.098286 0.025673 0.086589
6.50739 0.95156 15.22453 0.009208 0.004890 0.004724
4.96210 1.80524 7.91040 0.078431 0.018095 0.096797
3.83235 1.48751 15.48594 -0.005534 0.008916 0.002898
5.40975 4.75821 2.47045 -0.007901 -0.002303 -0.008317
5.73783 5.63544 10.25661 -0.196133 0.061548 -0.332732
8.05979 6.77225 5.88408 -0.033166 0.041426 0.007237
8.24009 6.99327 13.69883 0.007673 -0.005245 -0.006295
6.38818 7.16377 2.51243 0.009145 0.017728 0.013939
6.32809 8.08806 9.62085 -0.015000 0.131008 -0.042908
8.67768 9.19784 6.59030 0.012269 -0.020439 0.022650
8.65521 9.53375 13.90293 0.002576 -0.003798 -0.004086
9.60864 8.12604 4.27782 0.060635 -0.026284 0.023327
9.13650 8.06737 11.37972 -0.638659 0.483974 1.562061
7.09137 8.85605 4.48321 -0.051183 0.037149 0.002789
6.76940 8.82120 12.15943 -0.003696 -0.003655 -0.002126
7.57319 6.05444 8.42243 -0.026016 -0.005093 -0.000304
6.52440 5.63862 15.09689 0.024926 0.021191 -0.036219
5.07830 6.63346 7.82361 0.013157 0.023186 -0.042421
4.07602 5.71643 15.90911 0.135032 -0.040394 0.044706
5.58498 3.37266 16.11889 0.009978 -0.025439 -0.020558
5.24592 2.52137 13.56041 -0.004037 -0.012194 -0.017531
8.05324 7.54877 16.35029 -0.010386 -0.012756 0.012587
1.18755 3.57289 15.79216 -0.000387 -0.004965 0.004250
1.73114 6.27644 14.82791 -0.002025 -0.017256 -0.020970
5.92658 5.40891 17.75741 -0.014333 0.049744 0.070903
3.54835 6.75756 18.73472 0.335116 -0.142919 0.337760
1.01464 1.08523 2.51103 0.002958 -0.016271 -0.013527
1.95568 2.89529 1.69761 0.007225 -0.015250 -0.005287
0.94436 5.95778 2.56480 0.010660 0.012256 -0.011972
2.05618 7.67303 1.65822 -0.000063 -0.016167 0.000929
5.78160 0.81113 2.52924 0.002122 -0.015376 -0.027649
6.72430 2.56641 1.67514 0.000236 -0.011962 0.004101
5.78424 5.68039 2.53562 0.012862 0.019806 -0.010710
6.77779 7.41649 1.65929 0.003930 -0.018315 0.004961
6.00373 2.17383 13.03697 -0.010344 -0.001099 -0.006890
0.78756 0.11069 14.51704 0.008412 0.001793 -0.001314
7.47382 8.32357 16.26728 -0.013587 -0.003719 -0.011216
1.47262 2.63820 15.84965 0.004049 0.006736 0.000595
1.31054 5.93325 15.63624 0.025853 0.006490 0.050393
6.84769 5.27008 18.03337 -0.030861 0.023441 0.033673
4.41572 6.29218 18.77489 -0.334513 0.211290 0.010569
3.37267 6.76163 17.78149 -0.098298 0.024165 -0.226980
-----------------------------------------------------------------------------------
total drift: 0.087278 0.024866 0.008537
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2287787672 eV
energy without entropy= -847.2403746136 energy(sigma->0) = -847.23264405
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.501 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.604 0.924 0.472 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.971 0.492 2.087
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 0.513 2.117
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.051
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 0.944 0.469 2.032
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 0.901 0.441 1.943
29 0.624 0.960 0.477 2.061
30 0.627 0.973 0.491 2.091
31 0.625 0.971 0.492 2.087
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 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 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 4.229
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 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.220
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.975 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 1.238 2.961 0.006 4.205
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 2.984 0.006 4.231
93 1.231 3.007 0.005 4.242
94 1.239 2.971 0.006 4.215
95 1.233 2.989 0.005 4.226
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 4.215
99 1.244 2.961 0.011 4.215
100 1.240 2.966 0.010 4.216
101 1.250 2.932 0.015 4.198
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 0.152 0.006 0.000 0.158
117 0.158 0.006 0.000 0.164
--------------------------------------------------
tot 108.13 239.33 16.13 363.58
total amount of memory used by VASP MPI-rank0 426181. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12115. 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): 1070.455
User time (sec): 883.986
System time (sec): 186.469
Elapsed time (sec): 1072.582
Maximum memory used (kb): 945396.
Average memory used (kb): N/A
Minor page faults: 310359
Major page faults: 0
Voluntary context switches: 22572