./iterations/neb0_image01_iter43_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 10:00:21
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 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.344 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.588 0.619- 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 55 1.63 57 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 0.655 0.650- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.855 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.216 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.566 0.515 0.693- 94 1.63 92 1.63 100 1.64 95 1.65
32 0.073 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.028 0.438- 12 1.62 1 1.63
34 0.302 0.240 0.268- 2 1.63 6 1.63
35 0.298 0.186 0.552- 3 1.64 7 1.66
36 0.155 0.268 0.107- 103 0.97 4 1.67
37 0.157 0.276 0.415- 1 1.62 5 1.62
38 0.419 0.489 0.268- 9 1.62 6 1.63
39 0.361 0.435 0.595- 10 1.62 7 1.64
40 0.466 0.308 0.184- 6 1.63 18 1.63
41 0.449 0.374 0.480- 19 1.62 7 1.67
42 0.224 0.435 0.194- 6 1.63 4 1.63
43 0.200 0.407 0.513- 5 1.60 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.152 0.068 0.638- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.897 0.229 0.659- 17 1.65 29 1.67
48 0.052 0.520 0.109- 104 1.00 4 1.61
49 0.072 0.526 0.431- 5 1.63 8 1.63
50 0.309 0.741 0.268- 9 1.63 13 1.63
51 0.383 0.688 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- 26 1.62 14 1.63
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.189 0.861 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- 21 1.64 17 1.64
67 0.651 0.236 0.108- 107 0.97 18 1.67
68 0.660 0.324 0.410- 15 1.63 19 1.63
69 0.880 0.444 0.283- 23 1.62 20 1.62
70 0.926 0.427 0.586- 21 1.61 29 1.63
71 0.976 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.717 0.405 0.194- 20 1.62 18 1.63
74 0.707 0.435 0.514- 21 1.60 19 1.63
75 0.760 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.099 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.393 0.152 0.661- 30 1.62 3 1.65
79 0.555 0.488 0.105- 108 1.00 18 1.61
80 0.589 0.578 0.438- 19 1.62 22 1.62
81 0.827 0.695 0.251- 23 1.62 27 1.63
82 0.844 0.717 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.888 0.978 0.594- 17 1.66 28 1.72
87 0.986 0.834 0.183- 27 1.62 11 1.62
88 0.938 0.828 0.486- 12 1.63 28 1.67
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 0.669 0.580 0.646- 24 1.63 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.418 0.587 0.680- 31 1.63 10 1.66
95 0.571 0.346 0.689- 30 1.62 31 1.65
96 0.539 0.261 0.579- 110 0.98 30 1.65
97 0.827 0.776 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.177 0.643 0.632- 114 0.97 10 1.63
100 0.609 0.552 0.759- 115 0.97 31 1.64
101 0.364 0.694 0.799- 117 0.96 116 0.97
102 0.104 0.111 0.107- 32 1.00
103 0.201 0.297 0.072- 36 0.97
104 0.097 0.611 0.109- 48 1.00
105 0.211 0.787 0.071- 52 0.97
106 0.593 0.083 0.108- 63 1.00
107 0.690 0.263 0.072- 67 0.97
108 0.594 0.583 0.108- 79 1.00
109 0.696 0.761 0.071- 83 0.97
110 0.616 0.223 0.557- 96 0.98
111 0.081 0.011 0.620- 45 0.98
112 0.767 0.855 0.694- 97 0.97
113 0.151 0.271 0.677- 98 0.98
114 0.131 0.609 0.666- 99 0.97
115 0.706 0.539 0.770- 100 0.97
116 0.451 0.645 0.801- 101 0.97
117 0.344 0.696 0.758- 101 0.96
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.129125880 0.127357420 0.385736240
0.374795030 0.121255970 0.306871980
0.302122360 0.087439030 0.608393500
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346198840 0.344246930 0.536178220
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.332029750 0.588240960 0.618521290
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347699360 0.837638850 0.539424400
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814673820 0.121247370 0.616727140
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840193080 0.352690180 0.535869920
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817888700 0.654763980 0.649575470
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843168280 0.855401960 0.544358530
0.965406310 0.385622130 0.651264690
0.543304800 0.215893490 0.647435560
0.565704220 0.514554600 0.693411450
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297727390 0.185588360 0.551664740
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.361094020 0.434887910 0.594754230
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200239640 0.407139210 0.513051040
0.268303470 0.069554680 0.356021960
0.151730610 0.068251150 0.637673500
0.014977020 0.143995640 0.335854020
0.897049950 0.229295800 0.658653710
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.383138660 0.688446050 0.566425560
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377882350 0.945170190 0.590970050
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188754860 0.860638550 0.519363290
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.916984140 0.533833250 0.679915840
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786129750 0.200927440 0.556154080
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926176260 0.427020260 0.585741450
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707439990 0.435008610 0.514228880
0.759774050 0.096805540 0.359557990
0.667717090 0.098550450 0.650198130
0.509230030 0.185260820 0.337651730
0.393286510 0.152020910 0.661324790
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.844175010 0.717422840 0.584728030
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887521480 0.978055530 0.593600530
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694534550 0.905256900 0.518996240
0.777189760 0.621330640 0.359507640
0.668643680 0.580120090 0.645648640
0.521155360 0.680751250 0.333947090
0.418308530 0.587011870 0.679770520
0.571353980 0.346134610 0.688668660
0.538893690 0.260614200 0.579338470
0.826976870 0.775728820 0.697982340
0.121353670 0.366901130 0.674279750
0.177251850 0.642936390 0.632164410
0.609494460 0.551662390 0.759277000
0.363506440 0.693703530 0.798717010
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
0.615787370 0.223430630 0.556982630
0.081383460 0.011281450 0.619714430
0.766756940 0.854762800 0.694384900
0.150856300 0.271105910 0.676627530
0.131002370 0.609207120 0.666233490
0.705547670 0.539138970 0.769534880
0.450723590 0.645188060 0.801021730
0.343798080 0.695541340 0.758374470
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
0.30212236 0.08743903 0.60839350
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34619884 0.34424693 0.53617822
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33202975 0.58824096 0.61852129
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34769936 0.83763885 0.53942440
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81467382 0.12124737 0.61672714
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84019308 0.35269018 0.53586992
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81788870 0.65476398 0.64957547
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84316828 0.85540196 0.54435853
0.96540631 0.38562213 0.65126469
0.54330480 0.21589349 0.64743556
0.56570422 0.51455460 0.69341145
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29772739 0.18558836 0.55166474
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36109402 0.43488791 0.59475423
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20023964 0.40713921 0.51305104
0.26830347 0.06955468 0.35602196
0.15173061 0.06825115 0.63767350
0.01497702 0.14399564 0.33585402
0.89704995 0.22929580 0.65865371
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38313866 0.68844605 0.56642556
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37788235 0.94517019 0.59097005
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18875486 0.86063855 0.51936329
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91698414 0.53383325 0.67991584
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78612975 0.20092744 0.55615408
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92617626 0.42702026 0.58574145
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70743999 0.43500861 0.51422888
0.75977405 0.09680554 0.35955799
0.66771709 0.09855045 0.65019813
0.50923003 0.18526082 0.33765173
0.39328651 0.15202091 0.66132479
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84417501 0.71742284 0.58472803
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88752148 0.97805553 0.59360053
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69453455 0.90525690 0.51899624
0.77718976 0.62133064 0.35950764
0.66864368 0.58012009 0.64564864
0.52115536 0.68075125 0.33394709
0.41830853 0.58701187 0.67977052
0.57135398 0.34613461 0.68866866
0.53889369 0.26061420 0.57933847
0.82697687 0.77572882 0.69798234
0.12135367 0.36690113 0.67427975
0.17725185 0.64293639 0.63216441
0.60949446 0.55166239 0.75927700
0.36350644 0.69370353 0.79871701
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
0.61578737 0.22343063 0.55698263
0.08138346 0.01128145 0.61971443
0.76675694 0.85476280 0.69438490
0.15085630 0.27110591 0.67662753
0.13100237 0.60920712 0.66623349
0.70554767 0.53913897 0.76953488
0.45072359 0.64518806 0.80102173
0.34379808 0.69554134 0.75837447
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94397695 0.85203389 14.25324823
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37347228 3.35445224 12.56141176
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23540413 5.73200815 14.49051886
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38809383 8.16222100 12.63746223
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93844240 1.18147317 14.44848608
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18711023 3.43672597 12.55418901
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.96976922 6.38022975 15.21804625
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21610153 8.33531043 12.75305745
9.40722801 3.75762543 15.25762075
5.29413583 2.10373525 15.16791312
5.51240295 5.01398468 16.24502156
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.90115096 1.80843237 12.92422500
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51861568 4.23768696 13.93371178
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95119913 3.96729475 12.01959559
2.61443487 0.67776306 8.34076855
1.47851162 0.66506105 14.93921070
0.14594088 1.40313959 7.86828051
8.74114177 2.23433165 15.43072835
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.73342571 6.70843861 13.27003676
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68220654 9.21004079 13.84505722
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83928776 8.38633744 12.16747696
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93538690 5.20184201 15.92885073
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66029985 1.95790127 13.02939982
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02495785 4.16102206 13.72256325
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89352164 4.23886310 12.04718965
7.40348147 0.94330416 8.42360953
6.50644899 0.96030712 15.23263373
4.96210037 1.80524071 7.91039668
3.83230961 1.48134039 15.49330556
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.22591143 6.99079773 13.69882117
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64829331 9.53048606 13.90668326
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76776691 8.82111292 12.15887783
7.57318572 6.05444458 8.42242995
6.51547798 5.65287580 15.12604973
5.07830460 6.63345802 7.82360556
4.07613218 5.72003151 15.92544622
5.56745601 3.37284640 16.13390899
5.25115256 2.53950816 13.57255629
8.05832725 7.55894986 16.35210691
1.18250899 3.57520202 15.79681021
1.72719875 6.26497792 14.81014550
5.93910906 5.37557486 17.78809859
3.54212307 6.75966918 18.71208652
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
6.00042919 2.17717956 13.04881082
0.79302648 0.10993006 14.51847136
7.47152499 8.32908225 16.26782723
1.46999206 2.64174274 15.85181325
1.27652901 5.93630912 15.60830501
6.87508227 5.25354265 18.02841692
4.39199489 6.28691892 18.76608076
3.35007851 6.77757739 17.76695440
--------------------------------------------------------------------------------------------------------
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 426147. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12081. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1349
Maximum index for augmentation-charges 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) : 0.4231756E+04 (-0.2386400E+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 = 45877.66939549
-Hartree energ DENC = -75982.49538073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82615058
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00798623
eigenvalues EBANDS = -1936.29583625
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.75625925 eV
energy without entropy = 4231.76424548 energy(sigma->0) = 4231.75892133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4662486E+04 (-0.4559468E+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 = 45877.66939549
-Hartree energ DENC = -75982.49538073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82615058
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01905182
eigenvalues EBANDS = -6598.80866757
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.72953402 eV
energy without entropy = -430.74858584 energy(sigma->0) = -430.73588463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5127945E+03 (-0.5105855E+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 = 45877.66939549
-Hartree energ DENC = -75982.49538073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82615058
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01363291
eigenvalues EBANDS = -7111.59778659
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.52407194 eV
energy without entropy = -943.53770486 energy(sigma->0) = -943.52861625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1220948E+02 (-0.1216398E+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 = 45877.66939549
-Hartree energ DENC = -75982.49538073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82615058
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01343203
eigenvalues EBANDS = -7123.80706130
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.73354753 eV
energy without entropy = -955.74697956 energy(sigma->0) = -955.73802487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4015361E+00 (-0.4009957E+00)
number of electron 559.9999887 magnetization
augmentation part 51.8910876 magnetization
Broyden mixing:
rms(total) = 0.81253E+01 rms(broyden)= 0.81197E+01
rms(prec ) = 0.84370E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.66939549
-Hartree energ DENC = -75982.49538073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82615058
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01337139
eigenvalues EBANDS = -7124.20853676
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.13508363 eV
energy without entropy = -956.14845502 energy(sigma->0) = -956.13954076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081017E+03 (-0.4711315E+02)
number of electron 559.9999911 magnetization
augmentation part 42.2463245 magnetization
Broyden mixing:
rms(total) = 0.37635E+01 rms(broyden)= 0.37612E+01
rms(prec ) = 0.37962E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
1.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.66939549
-Hartree energ DENC = -77287.83028869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.81817639
PAW double counting = 45914.78902250 -45518.16223936
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5771.04623817
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.03340505 eV
energy without entropy = -848.04500087 energy(sigma->0) = -848.03727032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4672570E+00 (-0.1439640E+01)
number of electron 559.9999912 magnetization
augmentation part 41.5670642 magnetization
Broyden mixing:
rms(total) = 0.14625E+01 rms(broyden)= 0.14623E+01
rms(prec ) = 0.14905E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
1.2791 1.2791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.66939549
-Hartree energ DENC = -77495.87676933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.97861168
PAW double counting = 65574.10587151 -65177.14945246
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5574.02257177
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.56614805 eV
energy without entropy = -847.57774389 energy(sigma->0) = -847.57001333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3359947E+00 (-0.9579378E-01)
number of electron 559.9999911 magnetization
augmentation part 41.7806228 magnetization
Broyden mixing:
rms(total) = 0.59253E+00 rms(broyden)= 0.59252E+00
rms(prec ) = 0.60980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5577
1.0865 1.0865 2.5001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.66939549
-Hartree energ DENC = -77592.82996414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.96057343
PAW double counting = 75634.23562628 -75237.33320037
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5480.66135081
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23015330 eV
energy without entropy = -847.24174914 energy(sigma->0) = -847.23401858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4498436E-01 (-0.4093859E-01)
number of electron 559.9999911 magnetization
augmentation part 41.7059453 magnetization
Broyden mixing:
rms(total) = 0.85605E-01 rms(broyden)= 0.85561E-01
rms(prec ) = 0.96131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5032
2.5217 1.0380 1.0380 1.4149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.66939549
-Hartree energ DENC = -77716.72186932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.87156163
PAW double counting = 83468.47663344 -83072.14911355
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5362.06054347
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18516894 eV
energy without entropy = -847.19676478 energy(sigma->0) = -847.18903422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6579627E-02 (-0.7133658E-02)
number of electron 559.9999912 magnetization
augmentation part 41.6624897 magnetization
Broyden mixing:
rms(total) = 0.58880E-01 rms(broyden)= 0.58851E-01
rms(prec ) = 0.67078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3857
2.5549 1.6679 1.0271 1.0271 0.6515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.66939549
-Hartree energ DENC = -77740.03933720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43173826
PAW double counting = 83030.02497234 -82633.66163113
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5339.34565316
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19174857 eV
energy without entropy = -847.20334441 energy(sigma->0) = -847.19561385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1444684E-03 (-0.6499847E-03)
number of electron 559.9999911 magnetization
augmentation part 41.6762005 magnetization
Broyden mixing:
rms(total) = 0.33393E-01 rms(broyden)= 0.33390E-01
rms(prec ) = 0.42219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4760
2.5043 2.2497 1.0325 1.0325 1.0184 1.0184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.66939549
-Hartree energ DENC = -77750.56347957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53199259
PAW double counting = 82819.94680333 -82423.50248684
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5329.00259593
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19160410 eV
energy without entropy = -847.20319994 energy(sigma->0) = -847.19546938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1472509E-02 (-0.7079341E-03)
number of electron 559.9999911 magnetization
augmentation part 41.6766981 magnetization
Broyden mixing:
rms(total) = 0.11765E-01 rms(broyden)= 0.11753E-01
rms(prec ) = 0.20795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5023
2.9468 2.5207 1.1466 1.1466 0.9024 0.9265 0.9265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.66939549
-Hartree energ DENC = -77767.47672502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67211188
PAW double counting = 82499.33446958 -82102.82417575
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5312.29691961
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19307661 eV
energy without entropy = -847.20467245 energy(sigma->0) = -847.19694189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3371049E-02 (-0.4297939E-03)
number of electron 559.9999911 magnetization
augmentation part 41.6819621 magnetization
Broyden mixing:
rms(total) = 0.13469E-01 rms(broyden)= 0.13463E-01
rms(prec ) = 0.17613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5021
3.1237 2.5408 1.1461 1.1461 1.1434 1.1434 0.8865 0.8865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.66939549
-Hartree energ DENC = -77779.84800996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74063581
PAW double counting = 82402.06928276 -82005.51074915
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5300.04576943
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19644766 eV
energy without entropy = -847.20804350 energy(sigma->0) = -847.20031294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3947296E-02 (-0.2820175E-03)
number of electron 559.9999912 magnetization
augmentation part 41.6813010 magnetization
Broyden mixing:
rms(total) = 0.94325E-02 rms(broyden)= 0.94243E-02
rms(prec ) = 0.12321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5951
3.4918 2.4504 2.1942 1.1273 1.1273 0.9072 1.0277 1.0151 1.0151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.66939549
-Hartree energ DENC = -77787.06103104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76720688
PAW double counting = 82449.55717860 -82052.99782130
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5292.86409041
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20039495 eV
energy without entropy = -847.21199080 energy(sigma->0) = -847.20426023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.4806983E-02 (-0.1179902E-03)
number of electron 559.9999912 magnetization
augmentation part 41.6793767 magnetization
Broyden mixing:
rms(total) = 0.34911E-02 rms(broyden)= 0.34850E-02
rms(prec ) = 0.53689E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7093
4.8030 2.7692 2.4891 1.0813 1.0813 1.0815 1.0815 0.9129 0.9129 0.8800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.66939549
-Hartree energ DENC = -77795.52951173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80069188
PAW double counting = 82547.34582508 -82150.79380119
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5284.42656830
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20520194 eV
energy without entropy = -847.21679778 energy(sigma->0) = -847.20906722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2300612E-02 (-0.4292284E-04)
number of electron 559.9999912 magnetization
augmentation part 41.6779991 magnetization
Broyden mixing:
rms(total) = 0.36758E-02 rms(broyden)= 0.36744E-02
rms(prec ) = 0.43456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7117
5.3331 2.8223 2.4723 1.0176 1.0176 1.0209 1.0209 1.1784 1.1213 0.9648
0.8592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.66939549
-Hartree energ DENC = -77799.77714060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80649130
PAW double counting = 82565.48436472 -82168.93678407
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5280.18259622
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20750255 eV
energy without entropy = -847.21909839 energy(sigma->0) = -847.21136783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1066992E-02 (-0.1880333E-04)
number of electron 559.9999912 magnetization
augmentation part 41.6780900 magnetization
Broyden mixing:
rms(total) = 0.24369E-02 rms(broyden)= 0.24353E-02
rms(prec ) = 0.29106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7257
5.6472 2.8205 2.4604 1.3313 1.3313 1.2725 1.0546 1.0546 0.8717 0.8717
0.9961 0.9961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.66939549
-Hartree energ DENC = -77800.89734301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80173438
PAW double counting = 82549.70826551 -82153.16145176
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5279.05793699
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20856954 eV
energy without entropy = -847.22016538 energy(sigma->0) = -847.21243482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2391
total energy-change (2. order) :-0.7211471E-03 (-0.2826742E-05)
number of electron 559.9999912 magnetization
augmentation part 41.6783730 magnetization
Broyden mixing:
rms(total) = 0.13372E-02 rms(broyden)= 0.13369E-02
rms(prec ) = 0.17078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8687
6.8847 3.2197 2.5273 2.4783 0.9678 0.9678 1.1811 1.1811 0.8692 1.0366
1.0366 0.9718 0.9718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.66939549
-Hartree energ DENC = -77801.56601791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79815315
PAW double counting = 82539.18803334 -82142.64182838
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.38579321
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20929069 eV
energy without entropy = -847.22088653 energy(sigma->0) = -847.21315597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.5497028E-03 (-0.3810558E-05)
number of electron 559.9999912 magnetization
augmentation part 41.6787209 magnetization
Broyden mixing:
rms(total) = 0.73437E-03 rms(broyden)= 0.73374E-03
rms(prec ) = 0.88290E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8577
7.0712 3.4010 2.6157 2.4765 1.2403 1.2403 0.9908 0.9908 1.0287 1.0287
0.8746 0.8746 1.0872 1.0872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.66939549
-Hartree energ DENC = -77802.26575471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79543060
PAW double counting = 82532.21335064 -82135.66794553
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.68308371
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20984039 eV
energy without entropy = -847.22143623 energy(sigma->0) = -847.21370567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.9717079E-04 (-0.3174305E-05)
number of electron 559.9999912 magnetization
augmentation part 41.6784587 magnetization
Broyden mixing:
rms(total) = 0.65627E-03 rms(broyden)= 0.65510E-03
rms(prec ) = 0.73280E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8206
7.3459 3.5459 2.8076 2.4770 1.2638 1.2638 0.9863 0.9863 1.1242 1.1242
0.9095 0.9095 0.9623 0.8013 0.8013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.66939549
-Hartree energ DENC = -77802.40883734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79837242
PAW double counting = 82533.62473515 -82137.07924399
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.54312613
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20993756 eV
energy without entropy = -847.22153340 energy(sigma->0) = -847.21380284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3524091E-04 (-0.3350500E-06)
number of electron 559.9999912 magnetization
augmentation part 41.6785939 magnetization
Broyden mixing:
rms(total) = 0.58348E-03 rms(broyden)= 0.58343E-03
rms(prec ) = 0.63090E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8290
7.4205 3.7717 2.8218 2.4546 1.6701 1.2556 1.2556 1.0573 1.0573 0.8578
0.8903 0.8903 0.9597 0.9597 0.9706 0.9706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.66939549
-Hartree energ DENC = -77802.46378053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79816954
PAW double counting = 82532.93790757 -82136.39136163
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.48907007
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20997280 eV
energy without entropy = -847.22156865 energy(sigma->0) = -847.21383808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1981082E-04 (-0.2036420E-06)
number of electron 559.9999912 magnetization
augmentation part 41.6786216 magnetization
Broyden mixing:
rms(total) = 0.27420E-03 rms(broyden)= 0.27409E-03
rms(prec ) = 0.30800E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9068
7.8614 4.6885 2.9371 2.4969 2.2296 1.2423 1.2423 0.9935 0.9935 1.0065
1.0065 1.0312 1.0312 0.8653 0.8653 0.9624 0.9624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.66939549
-Hartree energ DENC = -77802.50879040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79875285
PAW double counting = 82535.16316579 -82138.61604878
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.44523440
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20999261 eV
energy without entropy = -847.22158846 energy(sigma->0) = -847.21385789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.7706956E-05 (-0.1612333E-06)
number of electron 559.9999912 magnetization
augmentation part 41.6786216 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.66939549
-Hartree energ DENC = -77802.56626794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79933445
PAW double counting = 82535.71357200 -82139.16618757
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.38861358
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21000032 eV
energy without entropy = -847.22159616 energy(sigma->0) = -847.21386560
--------------------------------------------------------------------------------------------------------
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 -90.3114 2 -90.3000 3 -90.2506 4 -89.9483 5 -90.0674
6 -90.2180 7 -90.4360 8 -90.1797 9 -90.2399 10 -90.2401
11 -89.9191 12 -90.4502 13 -90.2049 14 -90.3813 15 -90.4599
16 -90.2814 17 -91.1943 18 -89.9647 19 -90.3995 20 -90.1897
21 -90.4783 22 -90.2437 23 -90.1708 24 -90.6516 25 -89.9421
26 -90.5890 27 -90.1830 28 -91.2035 29 -90.7875 30 -90.6950
31 -90.4938 32 -75.4330 33 -76.3234 34 -76.1500 35 -76.0090
36 -76.4485 37 -76.1244 38 -76.1413 39 -75.9882 40 -76.0577
41 -76.2337 42 -76.0654 43 -75.7094 44 -76.1974 45 -76.3193
46 -76.1982 47 -76.7610 48 -75.4626 49 -75.9705 50 -76.1004
51 -76.2154 52 -76.4127 53 -76.2094 54 -76.1580 55 -76.2245
56 -76.0445 57 -76.3499 58 -76.0444 59 -76.3664 60 -76.1182
61 -76.0705 62 -76.5024 63 -75.4652 64 -76.5201 65 -76.1323
66 -76.9472 67 -76.5040 68 -76.4329 69 -76.1152 70 -76.6057
71 -76.0678 72 -76.3774 73 -76.0530 74 -76.5518 75 -76.2753
76 -76.7880 77 -76.2916 78 -76.3986 79 -75.4923 80 -76.1130
81 -76.0861 82 -76.5187 83 -76.4848 84 -76.2479 85 -76.1587
86 -76.9556 87 -76.0426 88 -76.5468 89 -76.0346 90 -76.5012
91 -76.1791 92 -76.2937 93 -76.1889 94 -76.3208 95 -76.5967
96 -76.6133 97 -76.2809 98 -76.4098 99 -76.0647 100 -76.4331
101 -74.7006 102 -38.9208 103 -40.6573 104 -38.9563 105 -40.6053
106 -38.9385 107 -40.7096 108 -38.9676 109 -40.6869 110 -40.5142
111 -40.3278 112 -40.5442 113 -40.3056 114 -40.1791 115 -40.6542
116 -38.6426 117 -38.8690
E-fermi : -1.2230 XC(G=0): -6.1502 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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252 -3.2421 2.00000
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255 -3.1978 2.00000
256 -3.1665 2.00000
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258 -3.1320 2.00000
259 -3.1003 2.00000
260 -3.0797 2.00000
261 -3.0779 2.00000
262 -3.0538 2.00000
263 -3.0314 2.00000
264 -3.0086 2.00000
265 -2.9966 2.00000
266 -2.9835 2.00000
267 -2.9682 2.00000
268 -2.9487 2.00000
269 -2.8712 2.00000
270 -2.8423 2.00000
271 -2.8085 2.00000
272 -2.7565 2.00000
273 -2.7236 2.00000
274 -2.6918 2.00000
275 -2.6568 2.00000
276 -2.5566 2.00000
277 -2.4982 2.00000
278 -2.4601 2.00000
279 -2.4204 2.00000
280 -1.3914 1.99994
281 2.5491 -0.00000
282 3.1385 -0.00000
283 3.6263 -0.00000
284 4.0207 -0.00000
285 4.3732 0.00000
286 4.4678 0.00000
287 4.4984 0.00000
288 4.5703 0.00000
289 4.6113 0.00000
290 4.8091 0.00000
291 4.8394 0.00000
292 5.1071 0.00000
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294 5.1931 0.00000
295 5.2383 0.00000
296 5.2903 0.00000
297 5.3623 0.00000
298 5.3799 0.00000
299 5.4516 0.00000
300 5.4869 0.00000
301 5.5906 0.00000
302 5.6359 0.00000
303 5.7134 0.00000
304 5.7152 0.00000
305 5.8504 0.00000
306 5.9082 0.00000
307 5.9853 0.00000
308 6.0325 0.00000
309 6.0844 0.00000
310 6.1182 0.00000
311 6.1904 0.00000
312 6.2220 0.00000
313 6.2521 0.00000
314 6.2626 0.00000
315 6.3369 0.00000
316 6.3498 0.00000
317 6.3640 0.00000
318 6.4102 0.00000
319 6.4513 0.00000
320 6.5142 0.00000
321 6.5474 0.00000
322 6.5615 0.00000
323 6.5790 0.00000
324 6.5914 0.00000
325 6.6307 0.00000
326 6.6525 0.00000
327 6.6629 0.00000
328 6.7444 0.00000
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330 6.8018 0.00000
331 6.8240 0.00000
332 6.8417 0.00000
333 6.8506 0.00000
334 6.8778 0.00000
335 6.8833 0.00000
336 6.9236 0.00000
337 6.9891 0.00000
338 6.9968 0.00000
339 7.0389 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9584 2.00000
3 -21.8037 2.00000
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5 -21.6906 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.210 26.807 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.807 37.413 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
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0.073 -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 0.005 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.005 0.736 0.003
-0.032 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.665
------------------------ 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 57540.28959 57479.02592-69141.83465 -100.94956 438.65461 -164.19180
Hartree 67476.06586 67181.22730-56854.60616 -7.10963 465.15287 -108.25946
E(xc) -2610.97700 -2609.48190 -2611.07703 0.53996 -0.15785 -0.34492
Local ************************118094.34245 109.94827 -922.94780 243.39605
n-local -800.17245 -795.45132 -781.05007 -10.90089 -4.14048 -0.16575
augment 335.35012 332.20034 329.63400 1.12613 1.58180 1.86623
Kinetic 10531.08727 10479.55325 10439.62312 15.09260 23.89281 26.48708
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.7519145 -24.6843392 -41.3711550 7.7468813 2.0359620 -1.2125709
in kB -12.7856679 -17.7786889 -29.7972284 5.5796264 1.4663846 -0.8733440
external PRESSURE = -20.1205284 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.487E+01 0.111E+02 0.734E+02 -.440E+01 -.103E+02 -.733E+02 -.451E+00 -.749E+00 -.348E-01 -.240E-04 -.121E-03 -.225E-03
0.234E+01 0.783E+01 0.231E+03 -.249E+01 -.762E+01 -.231E+03 0.763E-01 -.258E+00 -.308E+00 -.156E-04 -.599E-04 0.182E-03
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0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.863E-04 -.305E-04 0.122E-03
0.183E+02 0.177E-01 -.776E+02 -.155E+02 0.137E+01 0.782E+02 -.287E+01 -.863E+00 -.111E+01 -.106E-03 -.763E-04 -.447E-03
0.814E+01 0.281E+00 0.375E+03 -.797E+01 -.981E-01 -.375E+03 -.188E+00 -.170E+00 0.290E+00 -.667E-04 -.390E-04 0.358E-03
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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 0.109E-04 -.169E-04 -.217E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.374E-05 -.675E-04 -.508E-05
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.235E-04 -.125E-04 0.688E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.259E-05 0.663E-04 -.102E-03
-.352E+02 0.372E+02 -.269E+02 0.411E+02 -.401E+02 0.225E+02 -.587E+01 0.281E+01 0.434E+01 -.954E-05 -.536E-04 0.218E-04
0.457E+02 0.544E+02 -.970E+02 -.515E+02 -.590E+02 0.937E+02 0.582E+01 0.463E+01 0.331E+01 -.110E-04 -.108E-03 0.792E-04
0.467E+02 -.765E+02 -.146E+03 -.516E+02 0.831E+02 0.146E+03 0.493E+01 -.666E+01 0.453E+00 -.732E-04 -.257E-04 0.143E-03
-.259E+02 0.753E+02 -.164E+03 0.285E+02 -.830E+02 0.164E+03 -.258E+01 0.775E+01 -.578E+00 0.429E-04 -.601E-04 0.274E-03
0.327E+02 -.136E+01 -.202E+03 -.366E+02 -.131E+01 0.209E+03 0.401E+01 0.266E+01 -.674E+01 -.114E-04 0.498E-04 0.382E-03
-.877E+02 0.963E+01 -.164E+03 0.955E+02 -.105E+02 0.167E+03 -.787E+01 0.926E+00 -.228E+01 -.622E-04 0.792E-04 0.119E-03
-.555E+02 0.240E+02 -.124E+03 0.628E+02 -.280E+02 0.124E+03 -.723E+01 0.399E+01 -.694E+00 -.162E-03 0.876E-04 0.116E-03
0.354E+02 -.245E+02 -.532E+02 -.374E+02 0.248E+02 0.445E+02 0.190E+01 -.266E+00 0.832E+01 -.612E-04 0.694E-04 0.284E-03
-----------------------------------------------------------------------------------------------
-.139E+03 -.188E+02 0.102E+03 0.782E-13 -.213E-13 -.131E-11 0.140E+03 0.189E+02 -.102E+03 -.584E-03 0.726E-03 0.260E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.017547 0.086307 0.064780
3.65212 1.18156 7.18930 -0.084416 -0.053166 -0.084040
2.94398 0.85203 14.25325 0.004171 0.008465 0.011097
0.98910 3.84707 3.50002 -0.006822 -0.017745 -0.036938
0.92085 3.69558 10.83033 -0.032089 0.528193 -0.567661
3.43530 3.58730 5.34971 -0.010783 0.012326 -0.087548
3.37347 3.35445 12.56141 0.015355 -0.038179 -0.092771
1.26609 6.12413 8.94221 -0.111274 -0.233772 0.228134
3.70954 6.05660 7.17783 -0.030718 0.002588 0.033119
3.23540 5.73201 14.49052 -0.010116 0.060570 0.088630
1.11662 8.70475 3.42756 0.001058 -0.009253 -0.044882
0.87078 8.50959 10.85368 0.428080 -0.217341 -0.012533
3.51474 8.46827 5.34655 -0.020019 -0.031258 -0.096774
3.38809 8.16222 12.63746 0.023727 0.025072 -0.044172
6.09869 1.66134 9.05363 0.033893 -0.039118 -0.230757
8.48284 0.93746 7.21389 0.067173 -0.036515 -0.119048
7.93844 1.18147 14.44849 0.003067 -0.005504 -0.010383
5.82459 3.56938 3.47336 0.043958 -0.007784 -0.017689
5.85726 4.11193 10.79327 -0.260832 0.854875 -0.186433
8.26296 3.36034 5.36980 0.008895 0.067597 -0.092252
8.18711 3.43673 12.55419 0.006432 0.019657 -0.002237
6.17059 6.58832 9.01652 -0.061128 -0.082482 0.103460
8.54518 5.86533 7.14066 0.071428 0.014532 0.010654
7.96977 6.38023 15.21805 0.012835 0.013783 0.039053
5.89578 8.44666 3.45139 0.049450 -0.008976 -0.001055
5.76001 8.98597 10.84576 0.381914 -0.651236 0.560990
8.36136 8.25931 5.29831 0.010782 0.003835 -0.111511
8.21610 8.33531 12.75306 0.013221 -0.026263 0.035145
9.40723 3.75763 15.25762 -0.029722 0.046850 0.012122
5.29414 2.10374 15.16791 0.028957 -0.014451 0.014890
5.51240 5.01398 16.24502 0.136017 -0.090681 0.033301
0.70693 0.14143 2.41478 -0.016898 -0.015356 0.023317
0.80354 0.27316 10.26625 -0.108807 -0.017205 -0.019333
2.94701 2.33916 6.28181 0.005200 0.006823 0.037834
2.90115 1.80843 12.92422 -0.019340 -0.001037 -0.000106
1.51405 2.61122 2.51433 0.000546 0.037733 0.012533
1.53129 2.68814 9.71572 -0.030056 -0.171436 -0.064666
4.08418 4.76374 6.26957 0.020796 -0.067820 -0.004555
3.51862 4.23769 13.93371 -0.002815 0.005268 0.002510
4.54227 3.00340 4.30632 0.031948 -0.020595 0.013174
4.37915 3.64663 11.25426 -0.504440 -0.668292 1.179658
2.17960 4.23687 4.54798 -0.037261 0.019831 0.022226
1.95120 3.96729 12.01960 0.012118 0.008041 0.007782
2.61443 0.67776 8.34077 0.025001 -0.005647 -0.011631
1.47851 0.66506 14.93921 -0.003985 -0.000499 -0.008718
0.14594 1.40314 7.86828 -0.034840 0.025700 -0.018961
8.74114 2.23433 15.43073 0.003687 -0.007290 0.009273
0.50429 5.06347 2.56386 -0.008687 -0.017791 0.024674
0.70026 5.12930 10.09721 -0.297224 0.178516 -0.492478
3.01379 7.22496 6.27768 -0.012980 0.049959 -0.006133
3.73343 6.70844 13.27004 0.025426 -0.009752 -0.006235
1.62502 7.42434 2.49227 0.003296 0.006966 0.025161
1.41301 7.57706 9.64875 -0.042215 0.136090 0.030532
4.11910 9.66193 6.27926 0.020769 -0.023176 0.027226
3.68221 9.21004 13.84506 0.001988 0.016236 0.009967
4.65353 7.88023 4.34164 0.014773 0.004309 0.033568
4.29534 8.47306 11.32413 0.119946 -0.090648 0.057173
2.28489 9.10392 4.49575 -0.011412 0.025559 0.036391
1.83929 8.38634 12.16748 -0.021302 -0.045542 -0.026491
2.70938 5.61923 8.39061 0.067886 0.019635 -0.069097
0.28934 6.25201 7.65414 -0.015755 0.065340 -0.079876
8.93539 5.20184 15.92885 0.018440 -0.020975 -0.010053
5.44646 9.61874 2.44216 0.012277 -0.011196 0.015457
5.61774 0.77526 10.33697 0.068758 -0.057467 0.257549
7.97477 1.89250 6.00260 -0.025649 0.023123 0.043012
7.66030 1.95790 13.02940 0.004817 0.002952 0.009501
6.34807 2.30089 2.53032 -0.009571 0.026508 0.008208
6.42912 3.15709 9.60395 0.086357 -0.054139 0.201362
8.57548 4.32833 6.63677 -0.010612 -0.086899 -0.030705
9.02496 4.16102 13.72256 0.021076 -0.007916 -0.015917
9.51132 3.20221 4.34874 0.051796 -0.032540 0.005494
9.23204 3.17467 11.40587 1.097950 -0.330820 -1.730687
6.98899 3.94268 4.55149 -0.043992 0.012870 0.016373
6.89352 4.23886 12.04719 0.005483 0.002813 0.002024
7.40348 0.94330 8.42361 -0.097471 0.025167 0.086436
6.50645 0.96031 15.23263 -0.009754 -0.015884 -0.022652
4.96210 1.80524 7.91040 0.077674 0.017885 0.095930
3.83231 1.48134 15.49331 -0.013947 0.007373 -0.041936
5.40975 4.75821 2.47045 -0.008052 -0.002590 -0.006783
5.73783 5.63544 10.25661 -0.194999 0.063014 -0.331433
8.05979 6.77225 5.88408 -0.032349 0.040171 0.009425
8.22591 6.99080 13.69882 0.030457 0.018542 -0.015732
6.38818 7.16377 2.51243 0.008888 0.018129 0.015295
6.32809 8.08806 9.62085 -0.012477 0.128678 -0.045721
8.67768 9.19784 6.59030 0.012552 -0.021001 0.023616
8.64829 9.53049 13.90668 0.015924 0.001893 -0.011421
9.60864 8.12604 4.27782 0.059983 -0.026713 0.024880
9.13650 8.06737 11.37972 -0.654365 0.468563 1.596133
7.09137 8.85605 4.48321 -0.050396 0.036839 0.004423
6.76777 8.82111 12.15888 -0.001622 0.004297 -0.004412
7.57319 6.05444 8.42243 -0.024245 -0.005257 -0.000008
6.51548 5.65288 15.12605 -0.019051 -0.026635 -0.084838
5.07830 6.63346 7.82361 0.012169 0.022543 -0.041882
4.07613 5.72003 15.92545 -0.178974 0.036872 -0.165225
5.56746 3.37285 16.13391 0.035947 0.074263 -0.034311
5.25115 2.53951 13.57256 -0.028541 -0.034348 -0.029186
8.05833 7.55895 16.35211 -0.013274 -0.028835 -0.032522
1.18251 3.57520 15.79681 0.020007 0.011203 -0.003523
1.72720 6.26498 14.81015 -0.007909 0.013928 0.033336
5.93911 5.37557 17.78810 -0.017593 0.081903 -0.051953
3.54212 6.75967 18.71209 -0.127204 0.134618 0.627071
1.01464 1.08523 2.51103 0.002886 -0.016200 -0.013653
1.95568 2.89529 1.69761 0.007154 -0.015354 -0.005520
0.94436 5.95778 2.56480 0.010555 0.012203 -0.012103
2.05618 7.67303 1.65822 -0.000170 -0.016199 0.000864
5.78160 0.81113 2.52924 0.002146 -0.015177 -0.027839
6.72430 2.56641 1.67514 0.000168 -0.011993 0.003541
5.78424 5.68039 2.53562 0.012892 0.019791 -0.010983
6.77779 7.41649 1.65929 0.003908 -0.018502 0.004457
6.00043 2.17718 13.04881 0.019801 -0.015333 -0.039512
0.79303 0.10993 14.51847 -0.011763 -0.003819 -0.000539
7.47152 8.32908 16.26783 0.010692 -0.025459 -0.001093
1.46999 2.64174 15.85181 0.015578 -0.022997 0.005815
1.27653 5.93631 15.60831 0.077411 -0.010367 0.050434
6.87508 5.25354 18.02842 -0.140454 0.044157 0.017844
4.39199 6.28692 18.76608 0.075697 -0.010319 -0.070584
3.35008 6.77758 17.76695 -0.030417 -0.030211 -0.407166
-----------------------------------------------------------------------------------
total drift: 0.093589 0.030545 -0.006861
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2100003189 eV
energy without entropy= -847.2215961628 energy(sigma->0) = -847.21386560
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.624 0.996 0.529 2.150
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.967 0.490 2.080
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.113
13 0.619 0.975 0.508 2.102
14 0.621 0.980 0.512 2.114
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 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.944 0.468 2.031
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.601 0.900 0.440 1.942
29 0.624 0.959 0.477 2.061
30 0.627 0.975 0.492 2.095
31 0.625 0.970 0.491 2.086
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 4.228
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 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.005 0.006 4.249
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 4.204
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.988 0.006 4.228
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.233 2.997 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.950 0.006 4.197
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 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 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.968 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 2.974 0.005 4.208
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.986 0.006 4.232
93 1.231 3.007 0.005 4.242
94 1.239 2.970 0.006 4.215
95 1.233 2.989 0.005 4.226
96 1.244 2.987 0.010 4.240
97 1.243 2.955 0.011 4.209
98 1.245 2.960 0.011 4.215
99 1.243 2.962 0.010 4.215
100 1.240 2.962 0.010 4.212
101 1.248 2.944 0.016 4.207
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.151 0.006 0.000 0.157
116 0.155 0.006 0.000 0.162
117 0.159 0.006 0.000 0.166
--------------------------------------------------
tot 108.13 239.32 16.12 363.58
total amount of memory used by VASP MPI-rank0 426147. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12081. 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): 1050.542
User time (sec): 868.830
System time (sec): 181.712
Elapsed time (sec): 1052.821
Maximum memory used (kb): 944396.
Average memory used (kb): N/A
Minor page faults: 308574
Major page faults: 0
Voluntary context switches: 22820