./iterations/neb0_image08_iter34_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 06:53:27
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 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.610- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.351 0.538- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.318 0.598 0.615- 94 1.62 39 1.62 51 1.63 99 1.64
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.841 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.813 0.657 0.653- 97 1.64 92 1.64 82 1.66 62 1.68
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.855 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.389 0.651- 98 1.63 70 1.63 62 1.67 47 1.68
30 0.542 0.221 0.653- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.608 0.495 0.720- 95 1.64 92 1.66 100 1.66 101 1.68
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.305 0.190 0.553- 3 1.64 7 1.66
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.355 0.442 0.596- 10 1.62 7 1.64
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.67
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.407 0.515- 5 1.60 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.151 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 17 1.65 29 1.68
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.376 0.689 0.562- 14 1.61 10 1.63
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.944 0.592- 3 1.62 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.866 0.520- 12 1.63 14 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.926 0.542 0.678- 29 1.67 24 1.68
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.782 0.200 0.556- 21 1.64 17 1.64
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.916 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.57 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.666 0.103 0.652- 17 1.65 30 1.67
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.149 0.663- 30 1.62 3 1.64
79 0.549 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.821 0.699 0.252- 23 1.62 27 1.63
82 0.826 0.718 0.587- 28 1.66 24 1.66
83 0.649 0.739 0.108- 109 0.97 25 1.66
84 0.643 0.834 0.411- 26 1.62 22 1.62
85 0.884 0.948 0.282- 16 1.62 27 1.63
86 0.885 0.979 0.594- 17 1.66 28 1.72
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.69
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.520- 28 1.64 26 1.67
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.666 0.580 0.664- 24 1.64 31 1.66
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.616 0.674- 117 0.99 10 1.62
95 0.553 0.345 0.698- 30 1.62 31 1.64
96 0.543 0.275 0.586- 110 0.98 30 1.65
97 0.831 0.781 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.672- 113 0.98 29 1.63
99 0.159 0.649 0.623- 114 0.98 10 1.64
100 0.735 0.451 0.764- 115 0.97 31 1.66
101 0.505 0.582 0.765- 116 0.98 31 1.68
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.613 0.231 0.562- 96 0.98
111 0.081 0.017 0.619- 45 0.98
112 0.770 0.859 0.695- 97 0.97
113 0.147 0.268 0.673- 98 0.98
114 0.109 0.617 0.657- 99 0.98
115 0.810 0.516 0.768- 100 0.97
116 0.535 0.573 0.805- 101 0.98
117 0.369 0.672 0.707- 94 0.99
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)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.304498140 0.089755850 0.609546010
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.342601370 0.351436330 0.537534880
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.318154860 0.598051590 0.615089130
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340541770 0.840961980 0.538756820
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.811535340 0.122650880 0.617050580
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832928060 0.353762180 0.536206380
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.812678600 0.657184420 0.652966750
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835580910 0.855302160 0.545401970
0.964238960 0.388608140 0.650628070
0.542468000 0.221023780 0.652580380
0.607805640 0.495117490 0.720258770
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.305253260 0.189690660 0.553200700
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.355367640 0.442175880 0.596101030
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.193022780 0.406614840 0.514515990
0.261885800 0.073200270 0.356510000
0.151324370 0.073897020 0.636950100
0.008559350 0.147641230 0.336342060
0.895736320 0.231545370 0.658083240
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.375729020 0.689058390 0.561626330
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.372873230 0.944379500 0.591790920
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181495610 0.866457960 0.519679920
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.925698970 0.541879130 0.678040840
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.781936240 0.200469900 0.556046310
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916381480 0.429768040 0.586177800
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700854580 0.437178190 0.514726660
0.753356380 0.100451130 0.360046030
0.666448060 0.102580920 0.652295910
0.502812360 0.188906410 0.338139770
0.394656450 0.148667740 0.663100000
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.825563840 0.718068110 0.586940820
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.884567730 0.978733960 0.593797740
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688325310 0.908226780 0.519528230
0.770772090 0.624976230 0.359995680
0.665520080 0.580238280 0.663646490
0.514737690 0.684396840 0.334435130
0.402064850 0.615747780 0.674395100
0.553004060 0.344984620 0.698242430
0.542960440 0.275293760 0.586024580
0.830992830 0.781412290 0.699330820
0.120963730 0.365784520 0.672388140
0.159241570 0.649359630 0.623367450
0.734658580 0.451346320 0.764070990
0.504948540 0.581599270 0.765096010
0.097708310 0.115016470 0.107670390
0.194281350 0.300771950 0.072949800
0.090496510 0.615055630 0.109965350
0.204595300 0.791082100 0.071268450
0.586913040 0.086887250 0.108447700
0.683656500 0.267020260 0.071990670
0.587183350 0.586589550 0.108719710
0.689145210 0.764754320 0.071313980
0.613313080 0.230636630 0.562454340
0.081401970 0.016850920 0.618651740
0.769615320 0.859113540 0.695326400
0.146939850 0.268435830 0.673419330
0.109384310 0.616729980 0.656878370
0.809576380 0.516482880 0.767610340
0.535448600 0.573070310 0.804836100
0.369301240 0.671674070 0.706900160
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)
0.12270821 0.13100301 0.38622428
0.36837736 0.12490156 0.30736002
0.30449814 0.08975585 0.60954601
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34260137 0.35143633 0.53753488
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31815486 0.59805159 0.61508913
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34054177 0.84096198 0.53875682
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81153534 0.12265088 0.61705058
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83292806 0.35376218 0.53620638
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81267860 0.65718442 0.65296675
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83558091 0.85530216 0.54540197
0.96423896 0.38860814 0.65062807
0.54246800 0.22102378 0.65258038
0.60780564 0.49511749 0.72025877
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30525326 0.18969066 0.55320070
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35536764 0.44217588 0.59610103
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19302278 0.40661484 0.51451599
0.26188580 0.07320027 0.35651000
0.15132437 0.07389702 0.63695010
0.00855935 0.14764123 0.33634206
0.89573632 0.23154537 0.65808324
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37572902 0.68905839 0.56162633
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37287323 0.94437950 0.59179092
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18149561 0.86645796 0.51967992
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92569897 0.54187913 0.67804084
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78193624 0.20046990 0.55604631
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91638148 0.42976804 0.58617780
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70085458 0.43717819 0.51472666
0.75335638 0.10045113 0.36004603
0.66644806 0.10258092 0.65229591
0.50281236 0.18890641 0.33813977
0.39465645 0.14866774 0.66310000
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82556384 0.71806811 0.58694082
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88456773 0.97873396 0.59379774
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68832531 0.90822678 0.51952823
0.77077209 0.62497623 0.35999568
0.66552008 0.58023828 0.66364649
0.51473769 0.68439684 0.33443513
0.40206485 0.61574778 0.67439510
0.55300406 0.34498462 0.69824243
0.54296044 0.27529376 0.58602458
0.83099283 0.78141229 0.69933082
0.12096373 0.36578452 0.67238814
0.15924157 0.64935963 0.62336745
0.73465858 0.45134632 0.76407099
0.50494854 0.58159927 0.76509601
0.09770831 0.11501647 0.10767039
0.19428135 0.30077195 0.07294980
0.09049651 0.61505563 0.10996535
0.20459530 0.79108210 0.07126845
0.58691304 0.08688725 0.10844770
0.68365650 0.26702026 0.07199067
0.58718335 0.58658955 0.10871971
0.68914521 0.76475432 0.07131398
0.61331308 0.23063663 0.56245434
0.08140197 0.01685092 0.61865174
0.76961532 0.85911354 0.69532640
0.14693985 0.26843583 0.67341933
0.10938431 0.61672998 0.65687837
0.80957638 0.51648288 0.76761034
0.53544860 0.57307031 0.80483610
0.36930124 0.67167407 0.70690016
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96712732 0.87460972 14.28024887
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.33841738 3.42450806 12.59319516
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.10020277 5.82760607 14.41011131
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31834798 8.19460264 12.62182238
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.90786004 1.19514942 14.45606353
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11631755 3.44717189 12.56207148
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.91900034 6.40381529 15.29749607
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14216777 8.33433794 12.77750282
9.39585298 3.78672207 15.24270622
5.28598178 2.15372644 15.28844432
5.92265265 4.82458326 16.87399198
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.97448545 1.84840649 12.96020898
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.46281600 4.30870327 13.96526418
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.88087574 3.96218512 12.05391597
2.55189904 0.71328685 8.35220220
1.47455309 0.72007621 14.92226312
0.08340505 1.43866339 7.87971415
8.72834134 2.25625218 15.41736356
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.66122380 6.71440545 13.15760194
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63339607 9.20233605 13.86428830
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76855130 8.44304363 12.17489487
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.02030699 5.28024364 15.88492383
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.61943694 1.95344286 13.02687502
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92951438 4.18779731 13.73278592
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82935130 4.26000418 12.05885148
7.34094564 0.97882796 8.43504318
6.49408316 0.99958131 15.28177984
4.89956454 1.84076451 7.92183033
3.84565874 1.44866603 15.53489461
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.04455824 6.99708545 13.75066171
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.61951102 9.53709690 13.91130344
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70726208 8.85005238 12.17134112
7.51064989 6.08996838 8.43386359
6.48504063 5.65402748 15.54769760
5.01576877 6.66898182 7.83503921
3.91784856 6.00004341 15.79951260
5.38864852 3.36164053 16.35820021
5.29078027 2.68255049 13.72919633
8.09746005 7.61433141 16.38369867
1.17870929 3.56432141 15.75249418
1.55170082 6.32756803 14.60405314
7.15874829 4.39806297 17.90041065
4.92038016 5.66728940 17.92442449
0.95210104 1.12075729 2.52246744
1.89313964 2.93081813 1.70904457
0.88182695 5.99329888 2.57623303
1.99364207 7.70855713 1.66965444
5.71906847 0.84665717 2.54067801
6.66176771 2.60193086 1.68657438
5.72170246 5.71591628 2.54705058
6.71525145 7.45201082 1.67072110
5.97631891 2.24739713 13.17700029
0.79320684 0.16420076 14.49357500
7.49937795 8.37147725 16.28988439
1.43182892 2.61572463 15.77665257
1.06587572 6.00961428 15.38913625
7.88877131 5.03277446 17.98332941
5.21758250 5.58418048 18.85544260
3.59858946 6.54500707 16.56103074
--------------------------------------------------------------------------------------------------------
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 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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 1347
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4236023E+04 (-0.2386150E+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 = 46090.83023552
-Hartree energ DENC = -76199.12763213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88730473
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00203805
eigenvalues EBANDS = -1928.62855344
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.02330913 eV
energy without entropy = 4236.02127108 energy(sigma->0) = 4236.02262978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664096E+04 (-0.4564915E+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 = 46090.83023552
-Hartree energ DENC = -76199.12763213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88730473
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01009991
eigenvalues EBANDS = -6592.73281945
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.07289502 eV
energy without entropy = -428.08299493 energy(sigma->0) = -428.07626165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5147137E+03 (-0.5125059E+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 = 46090.83023552
-Hartree energ DENC = -76199.12763213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88730473
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.12473828
eigenvalues EBANDS = -7107.56118411
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.78662131 eV
energy without entropy = -942.91135959 energy(sigma->0) = -942.82820074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1227421E+02 (-0.1222845E+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 = 46090.83023552
-Hartree energ DENC = -76199.12763213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88730473
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.13317624
eigenvalues EBANDS = -7119.84382825
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.06082748 eV
energy without entropy = -955.19400373 energy(sigma->0) = -955.10521957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4037920E+00 (-0.4032564E+00)
number of electron 560.0000525 magnetization
augmentation part 51.8813514 magnetization
Broyden mixing:
rms(total) = 0.81208E+01 rms(broyden)= 0.81152E+01
rms(prec ) = 0.84333E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.83023552
-Hartree energ DENC = -76199.12763213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88730473
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.13121746
eigenvalues EBANDS = -7120.24566142
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.46461945 eV
energy without entropy = -955.59583690 energy(sigma->0) = -955.50835860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.1079884E+03 (-0.4708090E+02)
number of electron 560.0000438 magnetization
augmentation part 42.2430278 magnetization
Broyden mixing:
rms(total) = 0.37607E+01 rms(broyden)= 0.37584E+01
rms(prec ) = 0.37946E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1330
1.1330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.83023552
-Hartree energ DENC = -77525.75294058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.70159759
PAW double counting = 45877.51229204 -45480.87111959
entropy T*S EENTRO = 0.09706893
eigenvalues EBANDS = -5745.71051126
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.47620637 eV
energy without entropy = -847.57327530 energy(sigma->0) = -847.50856268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.5797799E+00 (-0.1474807E+01)
number of electron 560.0000435 magnetization
augmentation part 41.5577976 magnetization
Broyden mixing:
rms(total) = 0.14774E+01 rms(broyden)= 0.14771E+01
rms(prec ) = 0.15066E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2843
1.2601 1.3086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.83023552
-Hartree energ DENC = -77745.31722760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.82309767
PAW double counting = 65445.55310135 -65048.59188472
entropy T*S EENTRO = 0.10828472
eigenvalues EBANDS = -5537.01920438
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89642645 eV
energy without entropy = -847.00471118 energy(sigma->0) = -846.93252136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) : 0.3259907E+00 (-0.1310344E+00)
number of electron 560.0000437 magnetization
augmentation part 41.7443638 magnetization
Broyden mixing:
rms(total) = 0.61225E+00 rms(broyden)= 0.61210E+00
rms(prec ) = 0.63256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4876
1.0677 1.0677 2.3276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.83023552
-Hartree energ DENC = -77844.59268341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.91566443
PAW double counting = 75823.45956112 -75426.50722581
entropy T*S EENTRO = 0.07933436
eigenvalues EBANDS = -5441.47249292
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57043572 eV
energy without entropy = -846.64977008 energy(sigma->0) = -846.59688051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) : 0.5801776E-01 (-0.9076206E-01)
number of electron 560.0000438 magnetization
augmentation part 41.7333674 magnetization
Broyden mixing:
rms(total) = 0.14139E+00 rms(broyden)= 0.14123E+00
rms(prec ) = 0.15655E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3905
2.4990 1.1331 1.1331 0.7967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.83023552
-Hartree energ DENC = -77958.73605762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.76292986
PAW double counting = 82715.72308899 -82319.22063936
entropy T*S EENTRO = 0.02242795
eigenvalues EBANDS = -5331.61157429
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51241796 eV
energy without entropy = -846.53484592 energy(sigma->0) = -846.51989395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.4211462E-01 (-0.2123510E-01)
number of electron 560.0000439 magnetization
augmentation part 41.6704899 magnetization
Broyden mixing:
rms(total) = 0.13656E+00 rms(broyden)= 0.13636E+00
rms(prec ) = 0.15233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
2.5282 1.1494 1.1494 0.7776 0.7776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.83023552
-Hartree energ DENC = -77998.35487237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.05868571
PAW double counting = 83352.41149906 -82956.02428349
entropy T*S EENTRO = 0.07790076
eigenvalues EBANDS = -5293.18663952
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47030335 eV
energy without entropy = -846.54820410 energy(sigma->0) = -846.49627027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3579
total energy-change (2. order) : 0.1483203E-01 (-0.1435548E-01)
number of electron 560.0000437 magnetization
augmentation part 41.6786020 magnetization
Broyden mixing:
rms(total) = 0.15835E+00 rms(broyden)= 0.15771E+00
rms(prec ) = 0.17822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1282
2.5272 1.2285 1.1058 0.8212 0.8212 0.2653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.83023552
-Hartree energ DENC = -78010.85004191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.19251401
PAW double counting = 83172.99153072 -82776.54776417
entropy T*S EENTRO = 0.11793114
eigenvalues EBANDS = -5280.90704762
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45547132 eV
energy without entropy = -846.57340246 energy(sigma->0) = -846.49478170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) : 0.2271502E-01 (-0.3967610E-02)
number of electron 560.0000437 magnetization
augmentation part 41.6726293 magnetization
Broyden mixing:
rms(total) = 0.87720E-01 rms(broyden)= 0.87295E-01
rms(prec ) = 0.97743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0518
2.5502 1.2926 1.1008 0.7308 0.7308 0.6824 0.2750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.83023552
-Hartree energ DENC = -78016.65099381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.25583698
PAW double counting = 83036.57429729 -82640.11200512
entropy T*S EENTRO = 0.12663784
eigenvalues EBANDS = -5275.17393599
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43275630 eV
energy without entropy = -846.55939414 energy(sigma->0) = -846.47496892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3777
total energy-change (2. order) :-0.2501503E-02 (-0.7926698E-02)
number of electron 560.0000439 magnetization
augmentation part 41.6665688 magnetization
Broyden mixing:
rms(total) = 0.95276E-01 rms(broyden)= 0.94659E-01
rms(prec ) = 0.11201E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0442
2.5605 1.6203 1.0457 0.8966 0.8966 0.7643 0.2846 0.2846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.83023552
-Hartree energ DENC = -78021.14024913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36476035
PAW double counting = 82982.84825506 -82586.38048285
entropy T*S EENTRO = 0.12140823
eigenvalues EBANDS = -5270.79635597
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43525781 eV
energy without entropy = -846.55666603 energy(sigma->0) = -846.47572721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3597
total energy-change (2. order) : 0.1065569E-01 (-0.5394008E-02)
number of electron 560.0000437 magnetization
augmentation part 41.6660321 magnetization
Broyden mixing:
rms(total) = 0.55378E-01 rms(broyden)= 0.54672E-01
rms(prec ) = 0.66237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0451
2.5378 2.0725 0.8024 0.8024 0.9804 0.9804 0.7375 0.2462 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.83023552
-Hartree energ DENC = -78036.79137914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47147796
PAW double counting = 82702.17844737 -82305.66073228
entropy T*S EENTRO = 0.13286458
eigenvalues EBANDS = -5255.30268711
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42460211 eV
energy without entropy = -846.55746670 energy(sigma->0) = -846.46889031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) : 0.8364607E-03 (-0.2119510E-02)
number of electron 560.0000437 magnetization
augmentation part 41.6635833 magnetization
Broyden mixing:
rms(total) = 0.57313E-01 rms(broyden)= 0.57017E-01
rms(prec ) = 0.68170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0261
2.5587 2.2556 1.0130 1.0130 0.9237 0.8089 0.8089 0.3621 0.2584 0.2584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.83023552
-Hartree energ DENC = -78049.38061763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54785038
PAW double counting = 82486.28179469 -82089.72856305
entropy T*S EENTRO = 0.13766103
eigenvalues EBANDS = -5242.82929759
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42376565 eV
energy without entropy = -846.56142669 energy(sigma->0) = -846.46965267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) : 0.3719151E-02 (-0.8450222E-03)
number of electron 560.0000437 magnetization
augmentation part 41.6657767 magnetization
Broyden mixing:
rms(total) = 0.41311E-01 rms(broyden)= 0.41066E-01
rms(prec ) = 0.51813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0183
2.6021 2.6021 1.0638 1.0638 0.8948 0.8948 0.8095 0.3830 0.3830 0.2521
0.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.83023552
-Hartree energ DENC = -78056.25127888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57643749
PAW double counting = 82414.47274280 -82017.89462987
entropy T*S EENTRO = 0.13875729
eigenvalues EBANDS = -5236.00948184
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42004650 eV
energy without entropy = -846.55880379 energy(sigma->0) = -846.46629893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) : 0.7286859E-03 (-0.7178264E-03)
number of electron 560.0000437 magnetization
augmentation part 41.6656264 magnetization
Broyden mixing:
rms(total) = 0.31490E-01 rms(broyden)= 0.31321E-01
rms(prec ) = 0.38740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0217
2.7559 2.5388 1.1037 1.1037 0.9572 0.9572 0.7830 0.7830 0.4849 0.2493
0.2493 0.2937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.83023552
-Hartree energ DENC = -78066.17027361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62154244
PAW double counting = 82303.07804579 -81906.47759411
entropy T*S EENTRO = 0.14091583
eigenvalues EBANDS = -5226.15936066
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41931782 eV
energy without entropy = -846.56023365 energy(sigma->0) = -846.46628976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3644120E-03 (-0.3791198E-03)
number of electron 560.0000437 magnetization
augmentation part 41.6667462 magnetization
Broyden mixing:
rms(total) = 0.13126E-01 rms(broyden)= 0.12947E-01
rms(prec ) = 0.18075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0561
2.9163 2.5667 1.3687 1.1091 1.1091 1.0832 0.8613 0.8613 0.5250 0.5250
0.2500 0.2500 0.3036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.83023552
-Hartree energ DENC = -78074.17418030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65038434
PAW double counting = 82318.26086124 -81921.65170798
entropy T*S EENTRO = 0.14066833
eigenvalues EBANDS = -5218.19311437
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41968223 eV
energy without entropy = -846.56035056 energy(sigma->0) = -846.46657167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.3555910E-02 (-0.4383765E-03)
number of electron 560.0000438 magnetization
augmentation part 41.6666020 magnetization
Broyden mixing:
rms(total) = 0.18233E-01 rms(broyden)= 0.18130E-01
rms(prec ) = 0.22087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0755
3.1445 2.5649 1.9258 1.0623 1.0623 1.0024 0.9174 0.9174 0.6082 0.6082
0.4414 0.2501 0.2501 0.3025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.83023552
-Hartree energ DENC = -78084.97307273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68843336
PAW double counting = 82339.83458677 -81943.22388400
entropy T*S EENTRO = 0.14168309
eigenvalues EBANDS = -5207.43839113
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42323814 eV
energy without entropy = -846.56492123 energy(sigma->0) = -846.47046583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.2468585E-02 (-0.1635128E-03)
number of electron 560.0000437 magnetization
augmentation part 41.6660963 magnetization
Broyden mixing:
rms(total) = 0.13936E-01 rms(broyden)= 0.13915E-01
rms(prec ) = 0.16191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1264
3.8204 2.6070 1.9072 1.2210 1.2210 1.1543 0.8772 0.8772 0.6728 0.6728
0.5769 0.4870 0.2501 0.2501 0.3017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.83023552
-Hartree energ DENC = -78090.97611914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70722311
PAW double counting = 82359.89393479 -81963.28512565
entropy T*S EENTRO = 0.14344435
eigenvalues EBANDS = -5201.45647069
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42570672 eV
energy without entropy = -846.56915107 energy(sigma->0) = -846.47352151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2595509E-02 (-0.1937664E-03)
number of electron 560.0000437 magnetization
augmentation part 41.6655279 magnetization
Broyden mixing:
rms(total) = 0.94195E-02 rms(broyden)= 0.93103E-02
rms(prec ) = 0.10981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1751
4.4310 2.5713 2.3415 1.2109 1.2109 1.1379 0.8862 0.8862 0.9150 0.6811
0.6811 0.5500 0.4963 0.2501 0.2501 0.3019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.83023552
-Hartree energ DENC = -78096.14271135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72145229
PAW double counting = 82364.43013502 -81967.82275266
entropy T*S EENTRO = 0.14496477
eigenvalues EBANDS = -5196.30679681
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42830223 eV
energy without entropy = -846.57326700 energy(sigma->0) = -846.47662382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1339941E-02 (-0.3803785E-04)
number of electron 560.0000437 magnetization
augmentation part 41.6656600 magnetization
Broyden mixing:
rms(total) = 0.69792E-02 rms(broyden)= 0.69750E-02
rms(prec ) = 0.80620E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1778
4.6644 2.5443 2.4069 1.2705 1.2705 1.2054 0.9210 0.9210 0.9316 0.7377
0.7377 0.5681 0.5681 0.4730 0.2501 0.2501 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.83023552
-Hartree energ DENC = -78097.99638812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72209939
PAW double counting = 82384.18953795 -81987.58396198
entropy T*S EENTRO = 0.14453645
eigenvalues EBANDS = -5194.45287237
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42964217 eV
energy without entropy = -846.57417862 energy(sigma->0) = -846.47782099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.8527662E-03 (-0.2448780E-04)
number of electron 560.0000437 magnetization
augmentation part 41.6657580 magnetization
Broyden mixing:
rms(total) = 0.40878E-02 rms(broyden)= 0.40753E-02
rms(prec ) = 0.47834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1937
4.9870 2.5213 2.5213 1.3382 1.3001 1.3001 0.9643 0.8820 0.8820 0.8318
0.8318 0.6448 0.6448 0.5359 0.4986 0.2501 0.2501 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.83023552
-Hartree energ DENC = -78099.16573271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72240063
PAW double counting = 82391.20120890 -81994.59620891
entropy T*S EENTRO = 0.14425891
eigenvalues EBANDS = -5193.28382827
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43049494 eV
energy without entropy = -846.57475385 energy(sigma->0) = -846.47858124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) :-0.6730208E-03 (-0.9053574E-05)
number of electron 560.0000437 magnetization
augmentation part 41.6657549 magnetization
Broyden mixing:
rms(total) = 0.22047E-02 rms(broyden)= 0.21885E-02
rms(prec ) = 0.26977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2415
5.6470 2.5447 2.5447 1.6939 1.2990 1.1669 1.0185 0.9872 0.9872 0.9015
0.9015 0.7287 0.7287 0.5759 0.5759 0.4847 0.2501 0.2501 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.83023552
-Hartree energ DENC = -78099.87558451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72229518
PAW double counting = 82395.63168239 -81999.02755703
entropy T*S EENTRO = 0.14413870
eigenvalues EBANDS = -5192.57354920
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43116796 eV
energy without entropy = -846.57530666 energy(sigma->0) = -846.47921419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.5380605E-03 (-0.2921550E-05)
number of electron 560.0000437 magnetization
augmentation part 41.6656231 magnetization
Broyden mixing:
rms(total) = 0.13593E-02 rms(broyden)= 0.13569E-02
rms(prec ) = 0.17435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3082
6.6395 2.7841 2.5152 1.7626 1.7626 1.1527 1.1527 0.8782 0.8782 0.8458
0.8458 0.8416 0.7933 0.7933 0.6821 0.5462 0.4889 0.2501 0.2501 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.83023552
-Hartree energ DENC = -78100.69216752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72384061
PAW double counting = 82396.75476175 -82000.15115708
entropy T*S EENTRO = 0.14410711
eigenvalues EBANDS = -5191.75849740
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43170602 eV
energy without entropy = -846.57581313 energy(sigma->0) = -846.47974172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2157
total energy-change (2. order) :-0.3500021E-03 (-0.1860522E-05)
number of electron 560.0000437 magnetization
augmentation part 41.6655462 magnetization
Broyden mixing:
rms(total) = 0.11416E-02 rms(broyden)= 0.11344E-02
rms(prec ) = 0.13239E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3568
7.1899 3.0627 2.5667 2.1294 1.7407 1.0924 1.0924 1.1162 1.1162 0.8892
0.8892 0.8150 0.8150 0.7324 0.7324 0.6853 0.5368 0.4890 0.2501 0.2501
0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.83023552
-Hartree energ DENC = -78101.20552660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72454966
PAW double counting = 82397.14160737 -82000.53827440
entropy T*S EENTRO = 0.14395863
eigenvalues EBANDS = -5191.24577719
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43205602 eV
energy without entropy = -846.57601465 energy(sigma->0) = -846.48004223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1611604E-03 (-0.1175158E-05)
number of electron 560.0000437 magnetization
augmentation part 41.6655706 magnetization
Broyden mixing:
rms(total) = 0.73079E-03 rms(broyden)= 0.72991E-03
rms(prec ) = 0.82622E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3861
7.4917 3.3163 2.5322 2.0816 2.0816 1.2969 1.2969 1.1083 1.1083 0.8772
0.8772 0.8251 0.8251 0.9101 0.7094 0.7094 0.6101 0.5467 0.4878 0.2501
0.2501 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.83023552
-Hartree energ DENC = -78101.36979207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72401172
PAW double counting = 82396.43514366 -81999.83169218
entropy T*S EENTRO = 0.14391416
eigenvalues EBANDS = -5191.08120897
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43221718 eV
energy without entropy = -846.57613134 energy(sigma->0) = -846.48018857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.5072582E-04 (-0.5700461E-06)
number of electron 560.0000437 magnetization
augmentation part 41.6655883 magnetization
Broyden mixing:
rms(total) = 0.76889E-03 rms(broyden)= 0.76799E-03
rms(prec ) = 0.87082E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3749
7.4523 3.3851 2.5461 2.2504 2.2504 1.3431 1.3431 1.0983 1.0983 0.8793
0.8793 0.8609 0.8609 0.8174 0.7353 0.7353 0.2501 0.2501 0.3018 0.6316
0.6316 0.4891 0.5325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.83023552
-Hartree energ DENC = -78101.36893796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72370637
PAW double counting = 82395.97371058 -81999.37024808
entropy T*S EENTRO = 0.14384489
eigenvalues EBANDS = -5191.08175021
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43226791 eV
energy without entropy = -846.57611280 energy(sigma->0) = -846.48021621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1375060E-04 (-0.2642256E-06)
number of electron 560.0000437 magnetization
augmentation part 41.6655837 magnetization
Broyden mixing:
rms(total) = 0.50017E-03 rms(broyden)= 0.49958E-03
rms(prec ) = 0.55551E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3926
7.4821 3.2725 2.4770 2.4150 2.4150 1.3962 1.3962 1.1562 1.1562 1.0299
1.0299 0.8984 0.8984 0.9477 0.8045 0.8045 0.6987 0.6987 0.6124 0.5428
0.4881 0.2501 0.2501 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.83023552
-Hartree energ DENC = -78101.36100703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72371607
PAW double counting = 82395.94398168 -81999.34055733
entropy T*S EENTRO = 0.14385586
eigenvalues EBANDS = -5191.08967742
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43228166 eV
energy without entropy = -846.57613752 energy(sigma->0) = -846.48023361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1077367E-04 (-0.1242568E-06)
number of electron 560.0000437 magnetization
augmentation part 41.6655623 magnetization
Broyden mixing:
rms(total) = 0.33091E-03 rms(broyden)= 0.33042E-03
rms(prec ) = 0.38865E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4421
7.8249 4.0310 2.4874 2.3971 2.3971 1.6853 1.6853 0.8901 0.8901 1.0826
1.0826 1.0139 1.0139 1.0548 0.9835 0.8281 0.8281 0.7131 0.7131 0.2501
0.2501 0.3018 0.6190 0.4882 0.5412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.83023552
-Hartree energ DENC = -78101.36384935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72400158
PAW double counting = 82395.10288465 -81998.49942282
entropy T*S EENTRO = 0.14385920
eigenvalues EBANDS = -5191.08717220
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43229243 eV
energy without entropy = -846.57615163 energy(sigma->0) = -846.48024550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.9552459E-05 (-0.1691866E-06)
number of electron 560.0000437 magnetization
augmentation part 41.6655623 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46090.83023552
-Hartree energ DENC = -78101.38217279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72407777
PAW double counting = 82394.74881723 -81998.14530412
entropy T*S EENTRO = 0.14387778
eigenvalues EBANDS = -5191.06900438
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43230199 eV
energy without entropy = -846.57617977 energy(sigma->0) = -846.48026125
--------------------------------------------------------------------------------------------------------
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 -90.0965 2 -90.1117 3 -90.1042 4 -89.9048 5 -89.9757
6 -90.0976 7 -90.2842 8 -90.0365 9 -90.0637 10 -89.6470
11 -89.9046 12 -90.2272 13 -90.0957 14 -90.0664 15 -90.2338
16 -90.0676 17 -90.9986 18 -89.9084 19 -90.2119 20 -90.0608
21 -90.2661 22 -90.0265 23 -89.9881 24 -90.5000 25 -89.9095
26 -90.3684 27 -90.0721 28 -91.0972 29 -90.6447 30 -90.4376
31 -90.2497 32 -75.4569 33 -76.0997 34 -75.9829 35 -75.9994
36 -76.4527 37 -75.9415 38 -75.9766 39 -75.6112 40 -75.9738
41 -76.1498 42 -75.9951 43 -75.7049 44 -75.9725 45 -76.2211
46 -75.9428 47 -76.4954 48 -75.4394 49 -75.9346 50 -75.9378
51 -75.8913 52 -76.4398 53 -76.0441 54 -75.9954 55 -76.1007
56 -75.9812 57 -76.1331 58 -75.9912 59 -76.1693 60 -75.9326
61 -75.8928 62 -76.3633 63 -75.4452 64 -76.2864 65 -75.9387
66 -76.7194 67 -76.4843 68 -76.2214 69 -75.9330 70 -76.4072
71 -75.9903 72 -76.2073 73 -75.9846 74 -76.3540 75 -76.0200
76 -76.5666 77 -76.0714 78 -76.1863 79 -75.4428 80 -75.9057
81 -75.9172 82 -76.4383 83 -76.4895 84 -76.0121 85 -75.9663
86 -76.7387 87 -75.9997 88 -76.3387 89 -75.9965 90 -76.2459
91 -75.9484 92 -75.9344 93 -75.9694 94 -75.8710 95 -76.2349
96 -76.2762 97 -76.1392 98 -76.1727 99 -75.6912 100 -75.7779
101 -75.9647 102 -38.9373 103 -40.6834 104 -38.9507 105 -40.6633
106 -38.9191 107 -40.7088 108 -38.9371 109 -40.7160 110 -40.2727
111 -40.2001 112 -40.4574 113 -40.0144 114 -39.8297 115 -40.0927
116 -40.0992 117 -39.8427
E-fermi : -2.2887 XC(G=0): -6.1312 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2239 2.00000
2 -21.6847 2.00000
3 -21.6481 2.00000
4 -21.5290 2.00000
5 -21.4985 2.00000
6 -21.3801 2.00000
7 -21.3755 2.00000
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100 -8.6010 2.00000
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194 -4.4070 2.00000
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199 -4.3151 2.00000
200 -4.2771 2.00000
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203 -4.1776 2.00000
204 -4.1592 2.00000
205 -4.1413 2.00000
206 -4.1264 2.00000
207 -4.1024 2.00000
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215 -3.8863 2.00000
216 -3.8624 2.00000
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227 -3.6141 2.00000
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231 -3.5564 2.00000
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234 -3.5048 2.00000
235 -3.4757 2.00000
236 -3.4319 2.00000
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238 -3.4031 2.00000
239 -3.3886 2.00000
240 -3.3602 2.00000
241 -3.3509 2.00000
242 -3.3214 2.00000
243 -3.2866 2.00000
244 -3.2733 2.00000
245 -3.2441 2.00000
246 -3.1978 2.00000
247 -3.1723 2.00000
248 -3.1671 2.00000
249 -3.1555 2.00000
250 -3.1392 2.00000
251 -3.1144 2.00000
252 -3.1050 2.00000
253 -3.0699 2.00000
254 -3.0533 2.00000
255 -3.0378 2.00000
256 -3.0083 2.00000
257 -2.9849 2.00001
258 -2.9516 2.00003
259 -2.9498 2.00003
260 -2.9411 2.00004
261 -2.9322 2.00005
262 -2.8945 2.00016
263 -2.8745 2.00028
264 -2.8541 2.00048
265 -2.8484 2.00055
266 -2.7818 2.00270
267 -2.7480 2.00547
268 -2.7284 2.00799
269 -2.6958 2.01422
270 -2.6602 2.02466
271 -2.6556 2.02629
272 -2.5921 2.05378
273 -2.5359 2.07088
274 -2.5261 2.07045
275 -2.4912 2.05273
276 -2.4662 2.01844
277 -2.4429 1.96455
278 -2.4272 1.91441
279 -2.3908 1.75147
280 -2.3801 1.69118
281 2.6765 -0.00000
282 3.1239 0.00000
283 3.6520 0.00000
284 4.0283 0.00000
285 4.3821 0.00000
286 4.4029 0.00000
287 4.5038 0.00000
288 4.5867 0.00000
289 4.6526 0.00000
290 4.8216 0.00000
291 4.9670 0.00000
292 5.0412 0.00000
293 5.1147 0.00000
294 5.2756 0.00000
295 5.3022 0.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 483.59719 483.59719 483.59719
Ewald 57517.31234 57565.53005-68992.20096 1.03003 288.58465 -172.20907
Hartree 67637.42085 67320.01952-56856.07119 26.06883 290.51021 -61.91340
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Total -16.1603853 -26.2940587 -42.2860099 7.8201900 -0.4614744 1.8561522
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VOLUME and BASIS-vectors are now :
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-----------------------------------------------------------------------------------------------
-.929E+02 -.813E+02 0.474E+02 -.711E-14 0.112E-11 -.196E-11 0.929E+02 0.812E+02 -.473E+02 0.135E-02 -.642E-04 -.462E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.039098 0.042938 0.018225
3.58959 1.21708 7.20073 -0.072153 -0.052060 0.019493
2.96713 0.87461 14.28025 -0.162931 -0.023652 -0.077662
0.92656 3.88259 3.51145 -0.030024 -0.000684 0.084279
0.85831 3.73111 10.84176 -0.020526 0.325743 -0.488129
3.37277 3.62283 5.36114 0.016752 0.009115 0.062505
3.33842 3.42451 12.59320 -0.177134 -0.047528 0.116750
1.20356 6.15965 8.95365 -0.047005 -0.122580 0.091225
3.64701 6.09212 7.18926 0.017256 0.011169 0.107168
3.10020 5.82761 14.41011 -0.232076 -0.146622 -0.163832
1.05408 8.74028 3.43899 0.011019 0.002632 0.093745
0.80825 8.54511 10.86511 0.239853 -0.094438 -0.106704
3.45220 8.50379 5.35799 -0.002713 -0.042542 0.081560
3.31835 8.19460 12.62182 -0.070885 0.093282 0.073798
6.03615 1.69686 9.06506 0.071610 -0.092982 -0.242853
8.42030 0.97298 7.22532 0.081980 -0.000918 -0.015036
7.90786 1.19515 14.45606 0.100485 0.022015 0.000376
5.76205 3.60490 3.48479 0.013449 0.023628 0.079992
5.79472 4.14746 10.80471 -0.131577 0.877790 -0.271322
8.20043 3.39586 5.38124 0.035862 0.002350 0.095468
8.11632 3.44717 12.56207 -0.057204 -0.014523 -0.021471
6.10805 6.62384 9.02796 -0.039549 -0.072927 0.082284
8.48264 5.90085 7.15209 0.006287 0.029269 0.078068
7.91900 6.40382 15.29750 -0.159830 -0.105465 0.102676
5.83325 8.48218 3.46283 0.001915 0.017346 0.086620
5.69748 9.02149 10.85720 0.445912 -0.667950 0.592983
8.29882 8.29484 5.30974 0.012184 -0.014389 0.123473
8.14217 8.33434 12.77750 -0.031385 0.171087 -0.080417
9.39585 3.78672 15.24271 -0.019152 -0.106665 0.036991
5.28598 2.15373 15.28844 -0.097262 0.242170 0.214701
5.92265 4.82458 16.87399 -0.116850 0.215271 0.115056
0.64439 0.17696 2.42622 -0.009827 -0.009147 -0.033382
0.74100 0.30869 10.27768 -0.118438 0.001144 -0.065260
2.88448 2.37469 6.29324 -0.003116 0.038938 -0.016909
2.97449 1.84841 12.96021 0.023649 0.048643 -0.053408
1.45151 2.64674 2.52576 0.007226 0.006567 -0.043167
1.46876 2.72366 9.72716 -0.029330 -0.079830 -0.022964
4.02164 4.79926 6.28100 0.011830 -0.106590 -0.056018
3.46282 4.30870 13.96526 -0.076229 0.012457 -0.187443
4.47974 3.03892 4.31776 0.053889 -0.022420 -0.047854
4.31661 3.68215 11.26569 -0.456934 -0.626178 1.333711
2.11706 4.27240 4.55941 -0.068514 0.018090 -0.051383
1.88088 3.96219 12.05392 -0.023486 -0.022502 -0.050636
2.55190 0.71329 8.35220 0.042219 -0.000084 -0.025701
1.47455 0.72008 14.92226 -0.041945 0.019882 0.033812
0.08341 1.43866 7.87971 -0.021981 0.024626 -0.032423
8.72834 2.25625 15.41736 0.036172 0.055604 0.003763
0.44175 5.09899 2.57529 0.006360 -0.002234 -0.019473
0.63773 5.16482 10.10864 -0.230362 0.099020 -0.313971
2.95125 7.26048 6.28911 -0.021321 0.081953 -0.064946
3.66122 6.71441 13.15760 -0.091951 0.049330 -0.167387
1.56248 7.45987 2.50371 0.003184 -0.013647 -0.035381
1.35048 7.61258 9.66019 -0.037189 0.082625 0.038129
4.05657 9.69745 6.29069 0.018895 -0.060312 -0.038779
3.63340 9.20234 13.86429 0.029287 -0.076280 -0.109219
4.59099 7.91576 4.35308 0.059357 0.007358 -0.040574
4.23281 8.50859 11.33557 0.395530 0.216888 -0.457145
2.22236 9.13945 4.50719 -0.065852 0.020235 -0.053193
1.76855 8.44304 12.17489 0.103334 0.002145 0.097235
2.64685 5.65476 8.40204 0.029512 0.020052 -0.052797
0.22681 6.28753 7.66557 0.004045 0.041007 -0.048998
9.02031 5.28024 15.88492 0.152545 -0.070066 0.067872
5.38392 9.65427 2.45359 0.028519 -0.019412 -0.029080
5.55520 0.81078 10.34841 0.078959 -0.058253 0.261547
7.91224 1.92803 6.01403 -0.025277 0.060741 -0.024182
7.61944 1.95344 13.02688 -0.044580 0.025252 -0.002207
6.28554 2.33641 2.54176 -0.006641 -0.006851 -0.034772
6.36658 3.19261 9.61539 0.055547 -0.040455 0.208516
8.51294 4.36385 6.64820 -0.009611 -0.107913 -0.087274
8.92951 4.18780 13.73279 0.018552 0.025280 -0.027702
9.44878 3.23774 4.36018 0.094405 -0.017893 -0.077707
9.16950 3.21020 11.41731 1.190802 -0.293425 -1.810790
6.92645 3.97821 4.56292 -0.072942 0.020947 -0.051049
6.82935 4.26000 12.05885 -0.025383 -0.007541 -0.021134
7.34095 0.97883 8.43504 -0.111588 0.034047 0.077877
6.49408 0.99958 15.28178 0.116460 -0.084335 0.054743
4.89956 1.84076 7.92183 0.045754 0.017175 0.062447
3.84566 1.44867 15.53489 -0.095982 -0.020052 0.091552
5.34721 4.79373 2.48188 0.013885 0.008622 -0.047823
5.67529 5.67096 10.26805 -0.187959 0.020963 -0.300007
7.99725 6.80777 5.89551 -0.021150 0.073314 -0.065568
8.04456 6.99709 13.75066 -0.044395 0.038259 -0.094199
6.32564 7.19929 2.52386 0.009448 0.000599 -0.031943
6.26555 8.12359 9.63228 -0.018453 0.121196 -0.044692
8.61515 9.23336 6.60173 0.003841 -0.072121 -0.058995
8.61951 9.53710 13.91130 -0.141558 -0.000806 0.074783
9.54610 8.16156 4.28925 0.095230 -0.006113 -0.073695
9.07397 8.10290 11.39116 -0.881990 0.200721 1.923874
7.02883 8.89158 4.49465 -0.087182 0.052136 -0.076420
6.70726 8.85005 12.17134 -0.032843 -0.024310 -0.015866
7.51065 6.08997 8.43386 -0.016437 -0.012533 -0.014007
6.48504 5.65403 15.54770 0.044054 -0.127327 0.141717
5.01577 6.66898 7.83504 -0.025870 0.017191 -0.070967
3.91785 6.00004 15.79951 -0.297706 0.563255 0.700926
5.38865 3.36164 16.35820 0.120023 -0.066971 0.032515
5.29078 2.68255 13.72920 -0.073778 0.140247 -0.102121
8.09746 7.61433 16.38370 0.203732 0.133962 0.140433
1.17871 3.56432 15.75249 -0.069757 0.025572 -0.022368
1.55170 6.32757 14.60405 0.044968 -0.027856 -0.044812
7.15875 4.39806 17.90041 0.205471 -0.056697 -0.061627
4.92038 5.66729 17.92442 0.305166 -0.264954 0.259196
0.95210 1.12076 2.52247 -0.001266 -0.005181 0.005309
1.89314 2.93082 1.70904 0.006464 -0.012036 0.019783
0.88183 5.99330 2.57623 -0.001339 -0.009570 0.010847
1.99364 7.70856 1.66965 0.000868 -0.009499 0.035062
5.71907 0.84666 2.54068 0.000889 -0.014625 -0.012492
6.66177 2.60193 1.68657 0.001238 -0.006172 0.024480
5.72170 5.71592 2.54705 0.005322 -0.007798 0.008013
6.71525 7.45201 1.67072 0.007334 -0.012430 0.031280
5.97632 2.24740 13.17700 0.045818 -0.027712 -0.034039
0.79321 0.16420 14.49357 0.024149 0.016008 -0.003243
7.49938 8.37148 16.28988 -0.054405 0.118097 0.034486
1.43183 2.61572 15.77665 -0.027774 0.074471 -0.009731
1.06588 6.00961 15.38914 -0.002793 0.034118 -0.026821
7.88877 5.03277 17.98333 0.075560 -0.009807 -0.014308
5.21758 5.58418 18.85544 0.000758 -0.065042 -0.429539
3.59859 6.54501 16.56103 0.307679 -0.563629 -0.754328
-----------------------------------------------------------------------------------
total drift: 0.029367 -0.015492 0.078038
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4323019869 eV
energy without entropy= -846.5761797689 energy(sigma->0) = -846.48026125
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.989 0.506 2.126
4 0.627 0.982 0.504 2.113
5 0.623 0.993 0.527 2.142
6 0.619 0.975 0.509 2.103
7 0.606 0.924 0.468 1.998
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.993 0.506 2.131
11 0.627 0.983 0.505 2.115
12 0.620 0.984 0.518 2.123
13 0.619 0.974 0.508 2.102
14 0.627 0.997 0.525 2.149
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.947 0.472 2.038
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.560 2.231
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.619 0.940 0.465 2.024
25 0.629 0.983 0.501 2.112
26 0.615 0.964 0.500 2.080
27 0.617 0.981 0.519 2.116
28 0.598 0.886 0.427 1.912
29 0.622 0.952 0.470 2.044
30 0.624 0.973 0.494 2.092
31 0.614 0.926 0.451 1.990
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.972 0.006 4.215
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 2.994 0.006 4.238
40 1.235 2.990 0.006 4.230
41 1.235 2.977 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 2.999 0.006 4.242
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.236 2.959 0.006 4.201
48 1.239 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.988 0.006 4.229
51 1.239 2.991 0.006 4.236
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 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.006 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.233 2.996 0.005 4.234
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.954 0.006 4.201
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.239
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 1.242 2.999 0.007 4.248
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.233 2.995 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.231 3.006 0.005 4.242
76 1.240 2.954 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.243 2.977 0.008 4.227
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.967 0.004 4.199
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.944 0.005 4.183
87 1.229 3.008 0.004 4.242
88 1.238 2.957 0.006 4.200
89 1.233 2.993 0.005 4.232
90 1.229 2.978 0.004 4.212
91 1.231 3.009 0.005 4.245
92 1.240 2.967 0.006 4.213
93 1.230 3.008 0.005 4.243
94 1.241 2.975 0.009 4.225
95 1.228 2.997 0.004 4.228
96 1.246 2.981 0.011 4.238
97 1.243 2.959 0.011 4.213
98 1.246 2.954 0.011 4.211
99 1.244 2.960 0.010 4.214
100 1.245 2.950 0.011 4.206
101 1.249 2.934 0.011 4.193
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 0.148 0.006 0.000 0.155
111 0.147 0.006 0.000 0.153
112 0.153 0.006 0.000 0.160
113 0.147 0.006 0.000 0.153
114 0.150 0.006 0.000 0.156
115 0.153 0.006 0.000 0.160
116 0.152 0.005 0.000 0.158
117 0.145 0.005 0.000 0.151
--------------------------------------------------
tot 108.12 239.26 16.09 363.47
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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): 1093.115
User time (sec): 879.447
System time (sec): 213.669
Elapsed time (sec): 1093.896
Maximum memory used (kb): 950792.
Average memory used (kb): N/A
Minor page faults: 340802
Major page faults: 0
Voluntary context switches: 25910