./iterations/neb0_image01_iter3_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 2025.06.30 20:11:37
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 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.095 0.379 0.462- 43 1.59 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 0.328 0.589 0.617- 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 1.63
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.839 0.539- 51 1.62 57 1.62 55 1.63 59 1.63
15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.121 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.840 0.352 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.816 0.655 0.650- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.855 0.544- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.385 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.544 0.218 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.567 0.514 0.695- 100 1.59 92 1.62 95 1.63 94 1.73
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 0.552- 3 1.64 7 1.66
36 0.155 0.268 0.107- 103 0.97 4 1.67
37 0.157 0.276 0.415- 1 1.62 5 1.62
38 0.419 0.489 0.268- 9 1.62 6 1.63
39 0.360 0.435 0.594- 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 1.59 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.153 0.067 0.638- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.898 0.228 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 0.380 0.688 0.565- 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 0.188 0.862 0.519- 14 1.63 12 1.63
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.915 0.533 0.680- 29 1.66 24 1.68
63 0.559 0.987 0.104- 106 1.00 25 1.61
64 0.577 0.080 0.441- 26 1.62 15 1.63
65 0.818 0.194 0.256- 16 1.62 20 1.62
66 0.786 0.201 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 0.426 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 0.100 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.394 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 0.843 0.717 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.887 0.977 0.594- 17 1.66 28 1.72
87 0.986 0.834 0.183- 27 1.62 11 1.62
88 0.938 0.828 0.486- 12 1.63 28 1.68
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.695 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.666 0.582 0.647- 31 1.62 24 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.412 0.592 0.678- 10 1.66 31 1.73
95 0.571 0.348 0.689- 30 1.62 31 1.63
96 0.539 0.261 0.580- 110 0.98 30 1.65
97 0.827 0.776 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.675- 113 0.98 29 1.62
99 0.171 0.641 0.630- 114 0.97 10 1.63
100 0.613 0.548 0.759- 115 0.95 31 1.59
101 0.361 0.697 0.799- 116 0.96 117 1.04
102 0.104 0.111 0.107- 32 1.00
103 0.201 0.297 0.072- 36 0.97
104 0.097 0.611 0.109- 48 1.00
105 0.211 0.787 0.071- 52 0.97
106 0.593 0.083 0.108- 63 1.00
107 0.690 0.263 0.072- 67 0.97
108 0.594 0.583 0.108- 79 1.00
109 0.696 0.761 0.071- 83 0.97
110 0.615 0.223 0.557- 96 0.98
111 0.082 0.011 0.620- 45 0.98
112 0.766 0.854 0.694- 97 0.97
113 0.151 0.272 0.677- 98 0.98
114 0.131 0.609 0.666- 99 0.97
115 0.704 0.541 0.773- 100 0.95
116 0.446 0.649 0.805- 101 0.96
117 0.327 0.703 0.757- 101 1.04
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
0.302707110 0.087725720 0.608631840
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346038580 0.344197150 0.536048840
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.327525630 0.589061880 0.617102770
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347145410 0.838563910 0.539161410
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814694040 0.120863010 0.616793730
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840126090 0.352266300 0.535895120
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.816487100 0.654525710 0.649841150
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.842893590 0.854653340 0.544490310
0.964865460 0.385470620 0.651371560
0.543675000 0.217643360 0.647890220
0.567337320 0.514460150 0.695164730
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.296990780 0.185895850 0.551927170
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360331980 0.435345190 0.594449320
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200329090 0.407394520 0.512886590
0.268303470 0.069554680 0.356021960
0.152559030 0.067306850 0.637960970
0.014977020 0.143995640 0.335854020
0.897872110 0.228391680 0.658680920
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.379850400 0.687959120 0.564870640
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.378191510 0.945235080 0.591029960
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188267820 0.861789890 0.519345960
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.915192980 0.533271400 0.679663260
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786052790 0.200512600 0.556238580
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926315140 0.426265570 0.585754630
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707316580 0.434565880 0.514290700
0.759774050 0.096805540 0.359557990
0.667577330 0.099710490 0.650421990
0.509230030 0.185260820 0.337651730
0.393659770 0.153193440 0.661422360
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.842761080 0.716711600 0.584910160
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887179330 0.977377780 0.593712070
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694537820 0.905064250 0.518967270
0.777189760 0.621330640 0.359507640
0.666435940 0.582020930 0.647238590
0.521155360 0.680751250 0.333947090
0.412269780 0.591511130 0.678360450
0.571091800 0.347667650 0.689287740
0.538770470 0.260880570 0.579680210
0.826709000 0.775914690 0.697970760
0.120818230 0.367372510 0.674567470
0.171315450 0.641316770 0.630349400
0.612710630 0.547866840 0.758910960
0.360715450 0.696588680 0.799043790
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
0.615029090 0.222866380 0.557192750
0.082194900 0.010710590 0.619812560
0.765831130 0.854299440 0.693980860
0.150770700 0.271675320 0.676856110
0.131255170 0.608853490 0.665941710
0.704229300 0.540902000 0.772670440
0.446271720 0.649283270 0.804900760
0.326758250 0.703066860 0.757173420
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
0.30270711 0.08772572 0.60863184
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34603858 0.34419715 0.53604884
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.32752563 0.58906188 0.61710277
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34714541 0.83856391 0.53916141
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81469404 0.12086301 0.61679373
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84012609 0.35226630 0.53589512
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81648710 0.65452571 0.64984115
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84289359 0.85465334 0.54449031
0.96486546 0.38547062 0.65137156
0.54367500 0.21764336 0.64789022
0.56733732 0.51446015 0.69516473
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29699078 0.18589585 0.55192717
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36033198 0.43534519 0.59444932
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20032909 0.40739452 0.51288659
0.26830347 0.06955468 0.35602196
0.15255903 0.06730685 0.63796097
0.01497702 0.14399564 0.33585402
0.89787211 0.22839168 0.65868092
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.37985040 0.68795912 0.56487064
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37819151 0.94523508 0.59102996
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18826782 0.86178989 0.51934596
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91519298 0.53327140 0.67966326
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78605279 0.20051260 0.55623858
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92631514 0.42626557 0.58575463
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70731658 0.43456588 0.51429070
0.75977405 0.09680554 0.35955799
0.66757733 0.09971049 0.65042199
0.50923003 0.18526082 0.33765173
0.39365977 0.15319344 0.66142236
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84276108 0.71671160 0.58491016
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88717933 0.97737778 0.59371207
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69453782 0.90506425 0.51896727
0.77718976 0.62133064 0.35950764
0.66643594 0.58202093 0.64723859
0.52115536 0.68075125 0.33394709
0.41226978 0.59151113 0.67836045
0.57109180 0.34766765 0.68928774
0.53877047 0.26088057 0.57968021
0.82670900 0.77591469 0.69797076
0.12081823 0.36737251 0.67456747
0.17131545 0.64131677 0.63034940
0.61271063 0.54786684 0.75891096
0.36071545 0.69658868 0.79904379
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
0.61502909 0.22286638 0.55719275
0.08219490 0.01071059 0.61981256
0.76583113 0.85429944 0.69398086
0.15077070 0.27167532 0.67685611
0.13125517 0.60885349 0.66594171
0.70422930 0.54090200 0.77267044
0.44627172 0.64928327 0.80490076
0.32675825 0.70306686 0.75717342
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94967495 0.85482749 14.25883199
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37191066 3.35396717 12.55838069
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.19151455 5.74000746 14.45728622
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38269596 8.17123508 12.63130098
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93863943 1.17772785 14.45004613
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18645746 3.43259555 12.55477938
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.95611158 6.37790797 15.22427051
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21342487 8.32801563 12.75614475
9.40195780 3.75614907 15.26012447
5.29774318 2.12078655 15.17856475
5.52831639 5.01306433 16.28609684
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.89397320 1.81142865 12.93037312
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51119012 4.24214284 13.92656845
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95207076 3.96978257 12.01574291
2.61443487 0.67776306 8.34076855
1.48658401 0.65585948 14.94594546
0.14594088 1.40313959 7.86828051
8.74915316 2.22552162 15.43136582
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.70138385 6.70369381 13.23360860
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68521909 9.21067309 13.84646077
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83454188 8.39755646 12.16707096
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.91793326 5.19636717 15.92293336
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.65954992 1.95385894 13.03137946
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02631115 4.15366812 13.72287203
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89231910 4.23454900 12.04863795
7.40348147 0.94330416 8.42360953
6.50508713 0.97161092 15.23787825
4.96210037 1.80524071 7.91039668
3.83594677 1.49276590 15.49559139
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.21213365 6.98386718 13.70308806
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64495929 9.52388185 13.90929639
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76779877 8.81923567 12.15819913
7.57318572 6.05444458 8.42242995
6.49396506 5.67139819 15.16329857
5.07830460 6.63345802 7.82360556
4.01728866 5.76387373 15.89241155
5.56490125 3.38778484 16.14841260
5.24995187 2.54210376 13.58056246
8.05571704 7.56076103 16.35183561
1.17729149 3.57979530 15.80355083
1.66935257 6.24919583 14.76762403
5.97044845 5.33858981 17.77952312
3.51492677 6.78778301 18.71974222
1.01463687 1.08523349 2.51103380
1.95567547 2.89529433 1.69761093
0.94436278 5.95777508 2.56479939
2.05617790 7.67303333 1.65822080
5.78160430 0.81113337 2.52924437
6.72430354 2.56640706 1.67514073
5.78423829 5.68039249 2.53561693
6.77778728 7.41648702 1.65928746
5.99304026 2.17168132 13.05373345
0.80093341 0.10436742 14.52077032
7.46250360 8.32456712 16.25836151
1.46915795 2.64729125 15.85716835
1.27899238 5.93286324 15.60146928
6.86223565 5.27072218 18.10187581
4.34861445 6.32682395 18.85695744
3.18403695 6.85090847 17.73881659
--------------------------------------------------------------------------------------------------------
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 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. 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 1344
Maximum index for augmentation-charges 1356 (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) : 0.4229380E+04 (-0.2386233E+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 = 45841.40457758
-Hartree energ DENC = -75947.72172181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.64654438
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01713812
eigenvalues EBANDS = -1936.99243190
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.37974654 eV
energy without entropy = 4229.39688466 energy(sigma->0) = 4229.38545925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4660097E+04 (-0.4556844E+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 = 45841.40457758
-Hartree energ DENC = -75947.72172181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.64654438
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01521021
eigenvalues EBANDS = -6597.12216299
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.71763621 eV
energy without entropy = -430.73284643 energy(sigma->0) = -430.72270629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5126059E+03 (-0.5103991E+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 = 45841.40457758
-Hartree energ DENC = -75947.72172181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.64654438
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160368
eigenvalues EBANDS = -7109.72448092
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.32356068 eV
energy without entropy = -943.33516436 energy(sigma->0) = -943.32742858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1220142E+02 (-0.1215645E+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 = 45841.40457758
-Hartree energ DENC = -75947.72172181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.64654438
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159841
eigenvalues EBANDS = -7121.92589855
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.52498359 eV
energy without entropy = -955.53658200 energy(sigma->0) = -955.52884972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4014664E+00 (-0.4009349E+00)
number of electron 559.9999683 magnetization
augmentation part 51.9038792 magnetization
Broyden mixing:
rms(total) = 0.81302E+01 rms(broyden)= 0.81245E+01
rms(prec ) = 0.84422E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.40457758
-Hartree energ DENC = -75947.72172181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.64654438
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159826
eigenvalues EBANDS = -7122.32736476
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.92644995 eV
energy without entropy = -955.93804821 energy(sigma->0) = -955.93031604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1082744E+03 (-0.4719531E+02)
number of electron 559.9999734 magnetization
augmentation part 42.2549645 magnetization
Broyden mixing:
rms(total) = 0.37657E+01 rms(broyden)= 0.37634E+01
rms(prec ) = 0.37986E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
1.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.40457758
-Hartree energ DENC = -77256.52516282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.67643310
PAW double counting = 45926.61944543 -45530.02930969
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5765.52679119
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.65204079 eV
energy without entropy = -847.66363661 energy(sigma->0) = -847.65590607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4839159E+00 (-0.1437126E+01)
number of electron 559.9999735 magnetization
augmentation part 41.5757763 magnetization
Broyden mixing:
rms(total) = 0.14623E+01 rms(broyden)= 0.14621E+01
rms(prec ) = 0.14905E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
1.2785 1.2785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.40457758
-Hartree energ DENC = -77466.75540027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.81261013
PAW double counting = 65592.89771862 -65195.99625075
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5566.26014704
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16812490 eV
energy without entropy = -847.17972073 energy(sigma->0) = -847.17199017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3423576E+00 (-0.9500510E-01)
number of electron 559.9999733 magnetization
augmentation part 41.7867918 magnetization
Broyden mixing:
rms(total) = 0.59460E+00 rms(broyden)= 0.59459E+00
rms(prec ) = 0.61206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5595
1.0864 1.0864 2.5056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.40457758
-Hartree energ DENC = -77566.16811775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.79316555
PAW double counting = 75643.34025151 -75246.50497638
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5470.41943459
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82576725 eV
energy without entropy = -846.83736309 energy(sigma->0) = -846.82963253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4925542E-01 (-0.4208926E-01)
number of electron 559.9999733 magnetization
augmentation part 41.7131797 magnetization
Broyden mixing:
rms(total) = 0.87218E-01 rms(broyden)= 0.87173E-01
rms(prec ) = 0.98074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4993
2.5211 1.0363 1.0363 1.4035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.40457758
-Hartree energ DENC = -77693.08992099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.70829649
PAW double counting = 83525.21066228 -83128.95364496
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5348.78524907
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.77651184 eV
energy without entropy = -846.78810767 energy(sigma->0) = -846.78037712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4977803E-02 (-0.7037835E-02)
number of electron 559.9999734 magnetization
augmentation part 41.6714277 magnetization
Broyden mixing:
rms(total) = 0.58671E-01 rms(broyden)= 0.58643E-01
rms(prec ) = 0.67458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3880
2.5526 1.6656 1.0262 1.0262 0.6696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.40457758
-Hartree energ DENC = -77716.93253923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.24910271
PAW double counting = 83062.76883019 -82666.47401692
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5325.52621080
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78148964 eV
energy without entropy = -846.79308548 energy(sigma->0) = -846.78535492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1051948E-02 (-0.6889226E-03)
number of electron 559.9999734 magnetization
augmentation part 41.6841387 magnetization
Broyden mixing:
rms(total) = 0.32632E-01 rms(broyden)= 0.32629E-01
rms(prec ) = 0.42132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4761
2.5076 2.2596 1.0263 1.0263 1.0185 1.0185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.40457758
-Hartree energ DENC = -77728.66242031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35998095
PAW double counting = 82846.77720044 -82450.39885538
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5313.98968780
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78043769 eV
energy without entropy = -846.79203353 energy(sigma->0) = -846.78430297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3516413E-03 (-0.6822106E-03)
number of electron 559.9999734 magnetization
augmentation part 41.6847103 magnetization
Broyden mixing:
rms(total) = 0.11739E-01 rms(broyden)= 0.11727E-01
rms(prec ) = 0.21412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5158
2.9871 2.5161 1.1557 1.1557 0.9109 0.9425 0.9425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.40457758
-Hartree energ DENC = -77746.52034022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50361974
PAW double counting = 82535.38668886 -82138.94117637
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5296.34292576
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78078933 eV
energy without entropy = -846.79238517 energy(sigma->0) = -846.78465461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.2877910E-02 (-0.4707555E-03)
number of electron 559.9999734 magnetization
augmentation part 41.6896593 magnetization
Broyden mixing:
rms(total) = 0.13372E-01 rms(broyden)= 0.13366E-01
rms(prec ) = 0.17675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5170
3.1503 2.5430 1.1702 1.1702 1.1598 1.1598 0.8915 0.8915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.40457758
-Hartree energ DENC = -77760.63357743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58125611
PAW double counting = 82438.65712611 -82042.16239957
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5282.35941688
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78366724 eV
energy without entropy = -846.79526308 energy(sigma->0) = -846.78753252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3965596E-02 (-0.2977503E-03)
number of electron 559.9999734 magnetization
augmentation part 41.6886681 magnetization
Broyden mixing:
rms(total) = 0.91935E-02 rms(broyden)= 0.91845E-02
rms(prec ) = 0.12143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6131
3.4964 2.4516 2.1669 1.2068 1.2068 0.8940 1.0443 1.0256 1.0256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.40457758
-Hartree energ DENC = -77768.60883907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60815845
PAW double counting = 82491.71647052 -82095.22438362
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.41238354
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78763284 eV
energy without entropy = -846.79922868 energy(sigma->0) = -846.79149812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.4898427E-02 (-0.1420297E-03)
number of electron 559.9999734 magnetization
augmentation part 41.6863211 magnetization
Broyden mixing:
rms(total) = 0.43966E-02 rms(broyden)= 0.43900E-02
rms(prec ) = 0.59534E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7323
4.9187 2.7682 2.4710 1.1010 1.1010 1.0938 1.0938 0.8863 0.9446 0.9446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.40457758
-Hartree energ DENC = -77777.71499907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64534683
PAW double counting = 82587.31887960 -82190.83594504
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5265.33915800
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79253127 eV
energy without entropy = -846.80412711 energy(sigma->0) = -846.79639655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2088768E-02 (-0.3707352E-04)
number of electron 559.9999734 magnetization
augmentation part 41.6854852 magnetization
Broyden mixing:
rms(total) = 0.38550E-02 rms(broyden)= 0.38539E-02
rms(prec ) = 0.45043E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7304
5.3849 2.8209 2.4629 1.0586 1.0586 1.2377 1.0453 1.0453 1.1367 0.8915
0.8915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.40457758
-Hartree energ DENC = -77781.75152115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64695960
PAW double counting = 82598.30140036 -82201.82129892
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5261.30350434
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79462003 eV
energy without entropy = -846.80621587 energy(sigma->0) = -846.79848531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1007456E-02 (-0.2794897E-04)
number of electron 559.9999734 magnetization
augmentation part 41.6859022 magnetization
Broyden mixing:
rms(total) = 0.27426E-02 rms(broyden)= 0.27403E-02
rms(prec ) = 0.32105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7243
5.6989 2.8348 2.4464 1.2992 1.2992 1.2744 1.0605 1.0605 0.8668 0.8668
0.9918 0.9918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.40457758
-Hartree energ DENC = -77782.74949688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64172917
PAW double counting = 82584.95792911 -82188.47793627
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5260.30119702
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79562749 eV
energy without entropy = -846.80722333 energy(sigma->0) = -846.79949277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2535
total energy-change (2. order) :-0.7313502E-03 (-0.3328340E-05)
number of electron 559.9999734 magnetization
augmentation part 41.6860445 magnetization
Broyden mixing:
rms(total) = 0.14124E-02 rms(broyden)= 0.14121E-02
rms(prec ) = 0.17865E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8695
6.8586 3.2552 2.4981 2.4981 1.1867 1.1867 1.0567 1.0567 0.8676 0.9579
0.9579 0.9615 0.9615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.40457758
-Hartree energ DENC = -77783.43448573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63950065
PAW double counting = 82575.47780191 -82178.99891060
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5259.61360949
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79635884 eV
energy without entropy = -846.80795468 energy(sigma->0) = -846.80022412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) :-0.5864169E-03 (-0.4534899E-05)
number of electron 559.9999734 magnetization
augmentation part 41.6862487 magnetization
Broyden mixing:
rms(total) = 0.75046E-03 rms(broyden)= 0.74962E-03
rms(prec ) = 0.89522E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8615
7.2113 3.3903 2.5680 2.5242 0.9816 0.9816 1.2369 1.2369 0.8654 0.8654
1.0184 1.0184 1.0809 1.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.40457758
-Hartree energ DENC = -77784.14801118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63738702
PAW double counting = 82568.75248002 -82172.27442405
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5258.89772148
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79694526 eV
energy without entropy = -846.80854110 energy(sigma->0) = -846.80081054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.9341374E-04 (-0.3069869E-05)
number of electron 559.9999734 magnetization
augmentation part 41.6861056 magnetization
Broyden mixing:
rms(total) = 0.66092E-03 rms(broyden)= 0.65972E-03
rms(prec ) = 0.74223E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8159
7.4124 3.5189 2.7821 2.4774 1.2338 1.2338 0.9729 0.9729 1.1359 1.1359
0.9506 0.9506 0.9193 0.8581 0.6842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.40457758
-Hartree energ DENC = -77784.26295985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63916917
PAW double counting = 82569.77673749 -82173.29801684
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5258.78531304
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79703867 eV
energy without entropy = -846.80863451 energy(sigma->0) = -846.80090395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3727061E-04 (-0.3002395E-06)
number of electron 559.9999734 magnetization
augmentation part 41.6862134 magnetization
Broyden mixing:
rms(total) = 0.56422E-03 rms(broyden)= 0.56418E-03
rms(prec ) = 0.61770E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8205
7.5131 3.7179 2.7772 2.4351 1.5624 1.2248 1.2248 1.0478 1.0478 0.8796
0.9022 0.9022 0.9428 0.9428 1.0038 1.0038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.40457758
-Hartree energ DENC = -77784.29528003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63904430
PAW double counting = 82569.59706617 -82173.11746383
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5258.75378696
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79707594 eV
energy without entropy = -846.80867178 energy(sigma->0) = -846.80094122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2369933E-04 (-0.2167298E-06)
number of electron 559.9999734 magnetization
augmentation part 41.6862585 magnetization
Broyden mixing:
rms(total) = 0.25885E-03 rms(broyden)= 0.25873E-03
rms(prec ) = 0.29904E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9033
7.8453 4.6599 2.9119 2.4971 2.2466 1.2377 1.2377 0.9704 0.9704 1.0087
1.0087 1.0199 1.0199 1.0138 1.0138 0.8474 0.8474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.40457758
-Hartree energ DENC = -77784.32832529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63946233
PAW double counting = 82571.86146578 -82175.38134339
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5258.72170348
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79709964 eV
energy without entropy = -846.80869548 energy(sigma->0) = -846.80096492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1171286E-04 (-0.1562498E-06)
number of electron 559.9999734 magnetization
augmentation part 41.6862131 magnetization
Broyden mixing:
rms(total) = 0.11052E-03 rms(broyden)= 0.11035E-03
rms(prec ) = 0.13353E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9043
7.8973 4.8388 2.9011 2.5120 2.5120 0.9689 0.9689 1.1109 1.1109 1.3146
1.3146 1.1793 0.9877 0.9877 1.0075 0.8860 0.8893 0.8893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.40457758
-Hartree energ DENC = -77784.38555471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64044047
PAW double counting = 82572.42396469 -82175.94356718
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5258.66573904
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79711135 eV
energy without entropy = -846.80870719 energy(sigma->0) = -846.80097663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3085988E-05 (-0.6611043E-07)
number of electron 559.9999734 magnetization
augmentation part 41.6862131 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45841.40457758
-Hartree energ DENC = -77784.41382636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64075120
PAW double counting = 82572.76627637 -82176.28602899
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5258.63763107
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79711444 eV
energy without entropy = -846.80871028 energy(sigma->0) = -846.80097972
--------------------------------------------------------------------------------------------------------
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 -90.2683 2 -90.2756 3 -90.2040 4 -89.9500 5 -90.0077
6 -90.2070 7 -90.3449 8 -90.1407 9 -90.2156 10 -90.0146
11 -89.9211 12 -90.3853 13 -90.1938 14 -90.2836 15 -90.4249
16 -90.2562 17 -91.1542 18 -89.9678 19 -90.3557 20 -90.1784
21 -90.4279 22 -90.2086 23 -90.1468 24 -90.6035 25 -89.9452
26 -90.5437 27 -90.1721 28 -91.1661 29 -90.7413 30 -90.6889
31 -90.5625 32 -75.4406 33 -76.2651 34 -76.1320 35 -75.9522
36 -76.4569 37 -76.0773 38 -76.1237 39 -75.8299 40 -76.0539
41 -76.1828 42 -76.0604 43 -75.6462 44 -76.1645 45 -76.2641
46 -76.1649 47 -76.7163 48 -75.4704 49 -75.9192 50 -76.0825
51 -76.1091 52 -76.4218 53 -76.1682 54 -76.1403 55 -76.1728
56 -76.0406 57 -76.2994 58 -76.0395 59 -76.3110 60 -76.0851
61 -76.0404 62 -76.4733 63 -75.4742 64 -76.4809 65 -76.1149
66 -76.8957 67 -76.5141 68 -76.3923 69 -76.0960 70 -76.5485
71 -76.0631 72 -76.3240 73 -76.0485 74 -76.5062 75 -76.2437
76 -76.7509 77 -76.2626 78 -76.3572 79 -75.5027 80 -76.0732
81 -76.0697 82 -76.4833 83 -76.4962 84 -76.2069 85 -76.1393
86 -76.9096 87 -76.0383 88 -76.4861 89 -76.0303 90 -76.4473
91 -76.1481 92 -76.2674 93 -76.1600 94 -75.8687 95 -76.6688
96 -76.5733 97 -76.2539 98 -76.3575 99 -75.9897 100 -76.6595
101 -74.7193 102 -38.9287 103 -40.6693 104 -38.9647 105 -40.6181
106 -38.9479 107 -40.7235 108 -38.9785 109 -40.7027 110 -40.4747
111 -40.2795 112 -40.5279 113 -40.2556 114 -40.1377 115 -41.1837
116 -38.9684 117 -38.2582
E-fermi : -1.2296 XC(G=0): -6.1535 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8463 2.00000
3 -21.8366 2.00000
4 -21.7391 2.00000
5 -21.6301 2.00000
6 -21.5864 2.00000
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256 -3.1174 2.00000
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258 -3.0789 2.00000
259 -3.0584 2.00000
260 -3.0406 2.00000
261 -3.0342 2.00000
262 -3.0047 2.00000
263 -2.9919 2.00000
264 -2.9619 2.00000
265 -2.9523 2.00000
266 -2.9345 2.00000
267 -2.8704 2.00000
268 -2.8405 2.00000
269 -2.8159 2.00000
270 -2.7814 2.00000
271 -2.7666 2.00000
272 -2.7082 2.00000
273 -2.6685 2.00000
274 -2.6337 2.00000
275 -2.5797 2.00000
276 -2.5617 2.00000
277 -2.4983 2.00000
278 -2.4230 2.00000
279 -2.4087 2.00000
280 -1.3980 1.99992
281 2.5759 -0.00000
282 3.1324 -0.00000
283 3.6227 -0.00000
284 3.9930 -0.00000
285 4.4001 0.00000
286 4.4460 0.00000
287 4.4739 0.00000
288 4.5868 0.00000
289 4.6217 0.00000
290 4.7961 0.00000
291 4.8581 0.00000
292 5.0240 0.00000
293 5.1624 0.00000
294 5.2095 0.00000
295 5.2511 0.00000
296 5.2987 0.00000
297 5.3376 0.00000
298 5.3913 0.00000
299 5.4347 0.00000
300 5.4923 0.00000
301 5.5706 0.00000
302 5.6649 0.00000
303 5.7021 0.00000
304 5.7571 0.00000
305 5.8549 0.00000
306 5.9114 0.00000
307 5.9870 0.00000
308 6.0197 0.00000
309 6.0830 0.00000
310 6.1135 0.00000
311 6.2006 0.00000
312 6.2331 0.00000
313 6.2568 0.00000
314 6.2948 0.00000
315 6.3540 0.00000
316 6.3687 0.00000
317 6.3881 0.00000
318 6.4299 0.00000
319 6.4552 0.00000
320 6.5064 0.00000
321 6.5553 0.00000
322 6.5728 0.00000
323 6.5875 0.00000
324 6.5992 0.00000
325 6.6517 0.00000
326 6.6588 0.00000
327 6.6860 0.00000
328 6.7648 0.00000
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330 6.8168 0.00000
331 6.8353 0.00000
332 6.8644 0.00000
333 6.8768 0.00000
334 6.8952 0.00000
335 6.9160 0.00000
336 6.9294 0.00000
337 7.0061 0.00000
338 7.0446 0.00000
339 7.0852 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9126 2.00000
3 -21.7748 2.00000
4 -21.7250 2.00000
5 -21.6613 2.00000
6 -21.5538 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
19.205 26.800 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002
26.800 37.403 -0.003 -0.001 -0.002 -0.005 -0.002 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.987 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.987 -0.000
-0.001 -0.002 0.000 -0.000 4.282 0.000 -0.000 7.987
-0.004 -0.005 7.987 -0.000 0.000 14.905 -0.001 0.000
-0.001 -0.002 -0.000 7.987 -0.000 -0.001 14.905 -0.001
-0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.905
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.015 0.074 -0.082 -0.007 -0.033
-7.078 3.881 -0.118 -0.009 -0.041 0.047 0.004 0.019
0.200 -0.118 5.978 0.057 -0.119 -1.968 -0.014 0.046
0.015 -0.009 0.057 6.441 0.023 -0.014 -2.147 -0.010
0.074 -0.041 -0.119 0.023 5.975 0.046 -0.010 -1.964
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-0.033 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57494.85163 57467.05916-69120.69470 -72.24611 414.40711 -141.25209
Hartree 67463.98777 67184.16047-56863.66141 4.95881 446.47387 -102.97929
E(xc) -2610.79435 -2609.35205 -2610.97330 0.50892 -0.21765 -0.20556
Local ************************118083.09861 70.48435 -880.87670 220.72498
n-local -801.78303 -795.30182 -779.02196 -9.73453 -3.78182 -0.20200
augment 335.58624 332.28731 329.62306 1.03726 1.65021 1.48520
Kinetic 10531.81561 10479.24045 10436.57443 14.45702 25.52924 19.39103
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.6475736 -24.1272824 -41.4580753 9.4657254 3.1842679 -3.0377384
in kB -14.1510006 -17.3774733 -29.8598320 6.8176096 2.2934423 -2.1879057
external PRESSURE = -20.4627686 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
-----------------------------------------------------------------------------------------------
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0.943E+02 -.962E+02 -.661E+03 -.120E+03 0.115E+03 0.690E+03 0.233E+02 -.174E+02 -.307E+02 -.559E-03 0.444E-03 0.602E-03
-.120E+02 -.497E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.173E-04 -.708E-05 -.485E-04
-.436E+02 -.177E+02 0.210E+03 0.474E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.180E-04 -.436E-04 -.606E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.531E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.319E-04 0.309E-04 -.318E-04
-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.213E-04 0.259E-04 -.934E-04
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.116E-05 -.164E-04 -.214E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.171E-05 -.511E-04 -.159E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.155E-04 0.119E-04 0.719E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.946E-05 0.406E-04 -.476E-04
-.349E+02 0.379E+02 -.269E+02 0.407E+02 -.407E+02 0.225E+02 -.583E+01 0.288E+01 0.437E+01 0.343E-05 -.379E-04 0.354E-04
0.461E+02 0.540E+02 -.967E+02 -.519E+02 -.586E+02 0.934E+02 0.583E+01 0.460E+01 0.334E+01 0.383E-04 -.178E-04 0.124E-03
0.475E+02 -.763E+02 -.145E+03 -.525E+02 0.829E+02 0.145E+03 0.499E+01 -.662E+01 0.538E+00 0.304E-04 -.740E-04 0.116E-03
-.265E+02 0.753E+02 -.164E+03 0.291E+02 -.830E+02 0.164E+03 -.262E+01 0.773E+01 -.563E+00 0.146E-04 -.530E-05 0.191E-03
0.286E+02 -.218E+01 -.206E+03 -.321E+02 -.387E+00 0.213E+03 0.351E+01 0.257E+01 -.706E+01 0.188E-05 0.510E-04 0.212E-03
-.881E+02 0.523E+01 -.170E+03 0.973E+02 -.583E+01 0.174E+03 -.835E+01 0.543E+00 -.328E+01 -.283E-04 0.510E-04 0.539E-04
-.579E+02 0.253E+02 -.126E+03 0.657E+02 -.297E+02 0.126E+03 -.743E+01 0.405E+01 -.163E+01 -.957E-04 0.537E-04 0.555E-04
0.409E+02 -.261E+02 -.632E+02 -.416E+02 0.261E+02 0.595E+02 0.238E+01 -.577E+00 0.611E+01 -.514E-04 0.595E-04 0.161E-03
-----------------------------------------------------------------------------------------------
-.129E+03 -.236E+02 0.102E+03 -.263E-12 -.103E-12 -.128E-12 0.129E+03 0.236E+02 -.102E+03 -.536E-03 0.756E-04 0.214E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.007598 0.081398 0.097777
3.65212 1.18156 7.18930 -0.085904 -0.052850 -0.060169
2.94967 0.85483 14.25883 0.007275 -0.009303 -0.017086
0.98910 3.84707 3.50002 -0.006988 -0.018865 -0.013364
0.92085 3.69558 10.83033 -0.067417 0.527505 -0.593327
3.43530 3.58730 5.34971 -0.010626 0.011903 -0.063221
3.37191 3.35397 12.55838 -0.009886 0.013984 0.015293
1.26609 6.12413 8.94221 -0.115090 -0.241587 0.258116
3.70954 6.05660 7.17783 -0.031602 0.002737 0.057680
3.19151 5.74001 14.45729 0.388314 -0.063483 0.350466
1.11662 8.70475 3.42756 0.000477 -0.008556 -0.021516
0.87078 8.50959 10.85368 0.351658 -0.172915 -0.045769
3.51474 8.46827 5.34655 -0.020145 -0.031388 -0.072572
3.38270 8.17124 12.63130 0.002286 0.006047 0.013654
6.09869 1.66134 9.05363 0.036571 -0.033696 -0.213338
8.48284 0.93746 7.21389 0.073321 -0.033051 -0.094001
7.93864 1.17773 14.45005 -0.001711 -0.003849 -0.019705
5.82459 3.56938 3.47336 0.043846 -0.009316 0.008220
5.85726 4.11193 10.79327 -0.272914 0.843937 -0.164611
8.26296 3.36034 5.36980 0.010036 0.064780 -0.067346
8.18646 3.43260 12.55478 0.021525 -0.002653 -0.012361
6.17059 6.58832 9.01652 -0.061348 -0.077426 0.122603
8.54518 5.86533 7.14066 0.075934 0.017441 0.034188
7.95611 6.37791 15.22427 0.095684 0.075853 -0.025469
5.89578 8.44666 3.45139 0.049025 -0.007327 0.024516
5.76001 8.98597 10.84576 0.374881 -0.662921 0.573568
8.36136 8.25931 5.29831 0.011814 0.001982 -0.086475
8.21342 8.32802 12.75614 0.023763 0.008400 -0.037943
9.40196 3.75615 15.26012 0.042473 -0.019642 -0.038488
5.29774 2.12079 15.17856 -0.069827 -0.162304 -0.103680
5.52832 5.01306 16.28610 -2.163027 0.758279 -1.724645
0.70693 0.14143 2.41478 -0.017284 -0.012999 0.014679
0.80354 0.27316 10.26625 -0.115012 0.004529 -0.061020
2.94701 2.33916 6.28181 0.005418 0.012956 0.025503
2.89397 1.81143 12.93037 0.023228 -0.025088 -0.028405
1.51405 2.61122 2.51433 0.001606 0.035318 0.004021
1.53129 2.68814 9.71572 -0.028871 -0.182428 -0.081326
4.08418 4.76374 6.26957 0.020583 -0.073897 -0.016895
3.51119 4.24214 13.92657 -0.022044 -0.086318 -0.084507
4.54227 3.00340 4.30632 0.038189 -0.019982 0.000371
4.37915 3.64663 11.25426 -0.477294 -0.693895 1.141851
2.17960 4.23687 4.54798 -0.043105 0.020528 0.009823
1.95207 3.96978 12.01574 -0.009688 -0.005193 -0.004830
2.61443 0.67776 8.34077 0.034530 -0.005566 -0.025801
1.48658 0.65586 14.94595 -0.028369 0.011019 0.020470
0.14594 1.40314 7.86828 -0.043689 0.025901 -0.035921
8.74915 2.22552 15.43137 -0.017227 0.026142 0.013873
0.50429 5.06347 2.56386 -0.009201 -0.014692 0.015220
0.70026 5.12930 10.09721 -0.306383 0.192665 -0.517495
3.01379 7.22496 6.27768 -0.012864 0.056089 -0.018536
3.70138 6.70369 13.23361 -0.006590 -0.002455 0.003637
1.62502 7.42434 2.49227 0.004583 0.003669 0.016370
1.41301 7.57706 9.64875 -0.035419 0.132057 0.030098
4.11910 9.66193 6.27926 0.020867 -0.029183 0.015044
3.68522 9.21067 13.84646 0.006713 0.010087 -0.017061
4.65353 7.88023 4.34164 0.021062 0.004467 0.020648
4.29534 8.47306 11.32413 0.180840 -0.009735 -0.050237
2.28489 9.10392 4.49575 -0.017037 0.025900 0.023920
1.83454 8.39756 12.16707 -0.019272 0.004629 -0.006135
2.70938 5.61923 8.39061 0.074928 0.020714 -0.083157
0.28934 6.25201 7.65414 -0.021997 0.066198 -0.093356
8.91793 5.19637 15.92293 0.030923 -0.050466 0.110331
5.44646 9.61874 2.44216 0.012090 -0.008953 0.005731
5.61774 0.77526 10.33697 0.071363 -0.050613 0.252434
7.97477 1.89250 6.00260 -0.027179 0.029185 0.030440
7.65955 1.95386 13.03138 0.008286 0.008186 -0.004737
6.34807 2.30089 2.53032 -0.008709 0.024150 -0.000853
6.42912 3.15709 9.60395 0.088192 -0.058111 0.189707
8.57548 4.32833 6.63677 -0.011985 -0.092373 -0.042832
9.02631 4.15367 13.72287 -0.007238 -0.003765 -0.027344
9.51132 3.20221 4.34874 0.057763 -0.030738 -0.006765
9.23204 3.17467 11.40587 1.082715 -0.337615 -1.733132
6.98899 3.94268 4.55149 -0.050725 0.013849 0.003075
6.89232 4.23455 12.04864 0.008408 0.016734 -0.000405
7.40348 0.94330 8.42361 -0.094648 0.023905 0.075951
6.50509 0.97161 15.23788 0.023386 -0.008038 0.015978
4.96210 1.80524 7.91040 0.072874 0.016642 0.085571
3.83595 1.49277 15.49559 -0.020644 -0.007410 0.014764
5.40975 4.75821 2.47045 -0.008340 0.001197 -0.017955
5.73783 5.63544 10.25661 -0.184923 0.058457 -0.331304
8.05979 6.77225 5.88408 -0.033565 0.045635 -0.002723
8.21213 6.98387 13.70309 0.008461 0.015746 -0.040561
6.38818 7.16377 2.51243 0.009822 0.014141 0.005105
6.32809 8.08806 9.62085 -0.014859 0.123113 -0.057748
8.67768 9.19784 6.59030 0.011235 -0.027328 0.010493
8.64496 9.52388 13.90930 -0.003116 0.017214 0.013509
9.60864 8.12604 4.27782 0.066089 -0.025404 0.012579
9.13650 8.06737 11.37972 -0.709020 0.429250 1.661406
7.09137 8.85605 4.48321 -0.056962 0.037192 -0.008630
6.76780 8.81924 12.15820 -0.004092 -0.000989 0.001032
7.57319 6.05444 8.42243 -0.020159 -0.006812 -0.011174
6.49397 5.67140 15.16330 0.158288 0.063142 -0.412080
5.07830 6.63346 7.82361 0.007374 0.021152 -0.052617
4.01729 5.76387 15.89241 1.623586 -0.810337 0.708596
5.56490 3.38778 16.14841 -0.013646 -0.314213 -0.088040
5.24995 2.54210 13.58056 -0.006020 0.025255 -0.063515
8.05572 7.56076 16.35184 0.010762 0.012675 0.021064
1.17729 3.57980 15.80355 -0.000297 0.001376 0.012922
1.66935 6.24920 14.76762 0.046267 0.019594 -0.005405
5.97045 5.33859 17.77952 -0.964444 0.582069 1.032055
3.51493 6.78778 18.71974 -2.081071 1.019367 -1.328348
1.01464 1.08523 2.51103 0.002907 -0.016821 -0.011537
1.95568 2.89529 1.69761 0.007194 -0.015368 -0.002135
0.94436 5.95778 2.56480 0.010382 0.011584 -0.009537
2.05618 7.67303 1.65822 -0.000318 -0.015314 0.004403
5.78160 0.81113 2.52924 0.002128 -0.015815 -0.025532
6.72430 2.56641 1.67514 0.000628 -0.012132 0.007400
5.78424 5.68039 2.53562 0.012856 0.019169 -0.007849
6.77779 7.41649 1.65929 0.004588 -0.017425 0.009147
5.99304 2.17168 13.05373 0.026328 -0.003201 -0.019931
0.80093 0.10437 14.52077 0.000459 0.000911 -0.000633
7.46250 8.32457 16.25836 0.006505 0.007499 0.015521
1.46916 2.64729 15.85717 0.010428 -0.000289 0.004075
1.27899 5.93286 15.60147 0.002199 -0.000291 0.041193
6.86224 5.27072 18.10188 0.884202 -0.058356 0.213776
4.34861 6.32682 18.85696 0.369611 -0.309827 -0.934599
3.18404 6.85091 17.73882 1.682463 -0.654937 2.377823
-----------------------------------------------------------------------------------
total drift: 0.084110 0.022182 0.009722
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.7971144390 eV
energy without entropy= -846.8087102790 energy(sigma->0) = -846.80097972
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.983 0.500 2.114
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.531 2.152
6 0.619 0.975 0.509 2.103
7 0.605 0.925 0.472 2.001
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.625 0.971 0.492 2.087
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.516 2.117
13 0.619 0.975 0.508 2.102
14 0.623 0.985 0.516 2.124
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 2.049
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 0.620 0.948 0.472 2.040
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 0.898 0.438 1.938
29 0.624 0.960 0.478 2.062
30 0.627 0.974 0.492 2.093
31 0.621 0.962 0.488 2.072
32 1.239 2.973 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 1.237 3.000 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 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 1.235 2.990 0.006 4.231
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 2.987 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.233 2.999 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.232
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.955 0.006 4.201
63 1.239 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 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 1.243 2.969 0.008 4.220
79 1.239 2.972 0.009 4.221
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 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.993 0.006 4.239
93 1.231 3.007 0.005 4.242
94 1.238 2.936 0.005 4.179
95 1.233 2.994 0.005 4.232
96 1.244 2.986 0.010 4.240
97 1.244 2.955 0.011 4.210
98 1.245 2.959 0.011 4.215
99 1.244 2.958 0.011 4.214
100 1.233 3.007 0.010 4.250
101 1.240 2.926 0.012 4.178
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 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.158
115 0.156 0.006 0.000 0.163
116 0.157 0.006 0.000 0.163
117 0.137 0.004 0.000 0.141
--------------------------------------------------
tot 108.10 239.34 16.13 363.57
total amount of memory used by VASP MPI-rank0 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. 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): 1081.561
User time (sec): 883.473
System time (sec): 198.087
Elapsed time (sec): 1083.362
Maximum memory used (kb): 944580.
Average memory used (kb): N/A
Minor page faults: 305888
Major page faults: 0
Voluntary context switches: 25018