iterations/neb0_image08_iter29_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 05:11:02
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 0.089 0.609- 55 1.62 45 1.63 78 1.64 35 1.65
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 1.65 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 0.319 0.598 0.616- 94 1.61 39 1.63 99 1.64 51 1.65
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 88 1.63 59 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 1.62 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 0.122 0.617- 66 1.65 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 0.812 0.657 0.653- 92 1.63 97 1.64 82 1.66 62 1.69
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 0.856 0.545- 90 1.64 82 1.66 88 1.68 86 1.72
29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.543 0.221 0.653- 95 1.61 78 1.62 96 1.65 76 1.68
31 0.606 0.497 0.720- 95 1.65 101 1.66 92 1.67 100 1.67
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 1.65 7 1.65
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 0.356 0.442 0.596- 10 1.63 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 0.231 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 1.62 10 1.65
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 0.182 0.866 0.520- 14 1.63 12 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 0.928 0.543 0.678- 29 1.67 24 1.69
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 1.65
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 0.667 0.101 0.652- 17 1.65 30 1.68
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 1.68
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.64 26 1.67
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.666 0.579 0.663- 24 1.63 31 1.67
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.400 0.618 0.676- 117 0.95 10 1.61
95 0.555 0.344 0.698- 30 1.61 31 1.65
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 0.365 0.672- 113 0.98 29 1.62
99 0.160 0.649 0.623- 114 0.98 10 1.64
100 0.733 0.451 0.764- 115 0.97 31 1.67
101 0.507 0.582 0.766- 116 0.97 31 1.66
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 0.614 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 0.110 0.616 0.657- 99 0.98
115 0.809 0.515 0.768- 100 0.97
116 0.534 0.574 0.805- 101 0.97
117 0.370 0.672 0.707- 94 0.95
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
0.304478210 0.089351000 0.609445370
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.342650300 0.351086910 0.537596060
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.319038610 0.598274830 0.616219850
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340667290 0.841342530 0.538662680
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.811857420 0.122260760 0.616966220
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.833003730 0.353686580 0.536175980
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.812162730 0.656621960 0.652900350
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835752470 0.855736340 0.545283100
0.964550340 0.388472650 0.650603540
0.543165710 0.220544060 0.652806090
0.605518550 0.497194090 0.720123600
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.305344280 0.189598210 0.552912080
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.355596290 0.442318020 0.596306640
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.193335660 0.406633370 0.514508830
0.261885800 0.073200270 0.356510000
0.151139790 0.073927250 0.637036890
0.008559350 0.147641230 0.336342060
0.895903020 0.231474360 0.658029390
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.376183600 0.688780030 0.561565420
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.372876330 0.943692680 0.591800500
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181983900 0.866440450 0.519703620
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.927511890 0.542715790 0.677983510
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.782167610 0.200394510 0.555917730
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916465820 0.429699540 0.586168760
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.701044120 0.437062090 0.514651430
0.753356380 0.100451130 0.360046030
0.666530690 0.100580330 0.651910130
0.502812360 0.188906410 0.338139770
0.395093970 0.148550890 0.663033660
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.826498650 0.717893480 0.586893640
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.885291680 0.978676730 0.593597790
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688512990 0.908238000 0.519419000
0.770772090 0.624976230 0.359995680
0.665722430 0.578889230 0.662834850
0.514737690 0.684396840 0.334435130
0.400445150 0.618053240 0.675668670
0.554927220 0.343960470 0.698197860
0.543192650 0.274633840 0.586141770
0.830764270 0.780984900 0.699109520
0.121014790 0.365455880 0.672383660
0.159682870 0.649366840 0.623256860
0.733324910 0.451442910 0.763656730
0.506526830 0.581718810 0.765813410
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
0.613660830 0.230773250 0.562257760
0.081277560 0.016790700 0.618627380
0.769584600 0.858961880 0.695258340
0.146951360 0.268254240 0.673424370
0.109961280 0.616354370 0.656808750
0.809427190 0.514979880 0.767682170
0.534261670 0.573872610 0.805389780
0.369741610 0.672424210 0.706935380
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
0.30447821 0.08935100 0.60944537
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34265030 0.35108691 0.53759606
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31903861 0.59827483 0.61621985
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34066729 0.84134253 0.53866268
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81185742 0.12226076 0.61696622
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83300373 0.35368658 0.53617598
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81216273 0.65662196 0.65290035
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83575247 0.85573634 0.54528310
0.96455034 0.38847265 0.65060354
0.54316571 0.22054406 0.65280609
0.60551855 0.49719409 0.72012360
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30534428 0.18959821 0.55291208
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35559629 0.44231802 0.59630664
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19333566 0.40663337 0.51450883
0.26188580 0.07320027 0.35651000
0.15113979 0.07392725 0.63703689
0.00855935 0.14764123 0.33634206
0.89590302 0.23147436 0.65802939
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37618360 0.68878003 0.56156542
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37287633 0.94369268 0.59180050
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18198390 0.86644045 0.51970362
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92751189 0.54271579 0.67798351
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78216761 0.20039451 0.55591773
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91646582 0.42969954 0.58616876
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70104412 0.43706209 0.51465143
0.75335638 0.10045113 0.36004603
0.66653069 0.10058033 0.65191013
0.50281236 0.18890641 0.33813977
0.39509397 0.14855089 0.66303366
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82649865 0.71789348 0.58689364
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88529168 0.97867673 0.59359779
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68851299 0.90823800 0.51941900
0.77077209 0.62497623 0.35999568
0.66572243 0.57888923 0.66283485
0.51473769 0.68439684 0.33443513
0.40044515 0.61805324 0.67566867
0.55492722 0.34396047 0.69819786
0.54319265 0.27463384 0.58614177
0.83076427 0.78098490 0.69910952
0.12101479 0.36545588 0.67238366
0.15968287 0.64936684 0.62325686
0.73332491 0.45144291 0.76365673
0.50652683 0.58171881 0.76581341
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
0.61366083 0.23077325 0.56225776
0.08127756 0.01679070 0.61862738
0.76958460 0.85896188 0.69525834
0.14695136 0.26825424 0.67342437
0.10996128 0.61635437 0.65680875
0.80942719 0.51497988 0.76768217
0.53426167 0.57387261 0.80538978
0.36974161 0.67242421 0.70693538
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96693311 0.87066474 14.27789111
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.33889417 3.42110320 12.59462846
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.10881431 5.82978139 14.43660146
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31957109 8.19831084 12.61961689
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.91099849 1.19134797 14.45408717
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11705491 3.44643522 12.56135928
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.91397353 6.39833450 15.29594047
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14383951 8.33856873 12.77471798
9.39888717 3.78540181 15.24213154
5.29278049 2.14905189 15.29373218
5.90036652 4.84481832 16.87082526
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.97537237 1.84750563 12.95344728
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.46504404 4.31008833 13.97008114
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.88392454 3.96236568 12.05374823
2.55189904 0.71328685 8.35220220
1.47275448 0.72037078 14.92429641
0.08340505 1.43866339 7.87971415
8.72996572 2.25556024 15.41610198
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.66565338 6.71169302 13.15617496
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63342628 9.19564346 13.86451274
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.77330936 8.44287301 12.17545010
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.03797266 5.28839633 15.88358072
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.62169149 1.95270823 13.02386268
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93033622 4.18712982 13.73257414
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.83119824 4.25887286 12.05708901
7.34094564 0.97882796 8.43504318
6.49488833 0.98008692 15.27274191
4.89956454 1.84076451 7.92183033
3.84992207 1.44752741 15.53334042
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.05366733 6.99538380 13.74955639
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.62656542 9.53653923 13.90661907
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70909090 8.85016171 12.16878212
7.51064989 6.08996838 8.43386359
6.48701239 5.64088190 15.52868276
5.01576877 6.66898182 7.83503921
3.90206568 6.02250855 15.82934939
5.40738841 3.35166089 16.35715604
5.29304300 2.67612002 13.73194182
8.09523289 7.61016678 16.37851412
1.17920684 3.56111904 15.75238922
1.55600098 6.32763829 14.60146227
7.14575259 4.39900418 17.89070550
4.93575952 5.66845423 17.94123151
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
5.97970750 2.24872840 13.17239488
0.79199455 0.16361395 14.49300430
7.49907861 8.36999943 16.28828991
1.43194108 2.61395516 15.77677064
1.07149790 6.00595421 15.38750522
7.88731756 5.01812874 17.98501222
5.20601668 5.59199835 18.86841404
3.60288057 6.55231668 16.56185586
--------------------------------------------------------------------------------------------------------
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 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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) : 0.4235796E+04 (-0.2386174E+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 = 46078.58576993
-Hartree energ DENC = -76186.58445517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87686118
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00828740
eigenvalues EBANDS = -1929.15002353
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.79635622 eV
energy without entropy = 4235.78806882 energy(sigma->0) = 4235.79359376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664016E+04 (-0.4564980E+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 = 46078.58576993
-Hartree energ DENC = -76186.58445517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87686118
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01084582
eigenvalues EBANDS = -6593.16818047
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.21924230 eV
energy without entropy = -428.23008812 energy(sigma->0) = -428.22285757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5146124E+03 (-0.5123998E+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 = 46078.58576993
-Hartree energ DENC = -76186.58445517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87686118
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.08241262
eigenvalues EBANDS = -7107.85212699
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.83162202 eV
energy without entropy = -942.91403464 energy(sigma->0) = -942.85909289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1226403E+02 (-0.1221849E+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 = 46078.58576993
-Hartree energ DENC = -76186.58445517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87686118
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.08976296
eigenvalues EBANDS = -7120.12350617
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.09565087 eV
energy without entropy = -955.18541382 energy(sigma->0) = -955.12557185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4029948E+00 (-0.4024624E+00)
number of electron 560.0000438 magnetization
augmentation part 51.8937300 magnetization
Broyden mixing:
rms(total) = 0.81175E+01 rms(broyden)= 0.81118E+01
rms(prec ) = 0.84300E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.58576993
-Hartree energ DENC = -76186.58445517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87686118
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.08795910
eigenvalues EBANDS = -7120.52469708
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.49864564 eV
energy without entropy = -955.58660474 energy(sigma->0) = -955.52796534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080946E+03 (-0.4710147E+02)
number of electron 560.0000367 magnetization
augmentation part 42.2524368 magnetization
Broyden mixing:
rms(total) = 0.37595E+01 rms(broyden)= 0.37571E+01
rms(prec ) = 0.37931E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1329
1.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.58576993
-Hartree energ DENC = -77512.17371328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.72417961
PAW double counting = 45856.30823488 -45459.67416284
entropy T*S EENTRO = 0.10588621
eigenvalues EBANDS = -5746.99736792
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.40400241 eV
energy without entropy = -847.50988862 energy(sigma->0) = -847.43929781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.5180799E+00 (-0.1467388E+01)
number of electron 560.0000366 magnetization
augmentation part 41.5679830 magnetization
Broyden mixing:
rms(total) = 0.14691E+01 rms(broyden)= 0.14689E+01
rms(prec ) = 0.14982E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2801
1.2801 1.2801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.58576993
-Hartree energ DENC = -77731.18010365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.84266336
PAW double counting = 65408.16444333 -65011.21493063
entropy T*S EENTRO = 0.04813860
eigenvalues EBANDS = -5538.84907442
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88592249 eV
energy without entropy = -846.93406108 energy(sigma->0) = -846.90196868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.3608765E+00 (-0.9672897E-01)
number of electron 560.0000367 magnetization
augmentation part 41.7628481 magnetization
Broyden mixing:
rms(total) = 0.60695E+00 rms(broyden)= 0.60675E+00
rms(prec ) = 0.62825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4897
1.0729 1.0729 2.3232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.58576993
-Hartree energ DENC = -77844.08044124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.87462858
PAW double counting = 75612.87987787 -75215.95460233
entropy T*S EENTRO = 0.08795674
eigenvalues EBANDS = -5429.63540649
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52504595 eV
energy without entropy = -846.61300269 energy(sigma->0) = -846.55436487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3894
total energy-change (2. order) : 0.4842417E-01 (-0.5847501E-01)
number of electron 560.0000368 magnetization
augmentation part 41.7269864 magnetization
Broyden mixing:
rms(total) = 0.16620E+00 rms(broyden)= 0.16576E+00
rms(prec ) = 0.18358E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3527
2.5220 1.1069 1.1069 0.6753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.58576993
-Hartree energ DENC = -77947.33738021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.93623396
PAW double counting = 82391.29994478 -81994.84500615
entropy T*S EENTRO = 0.06485735
eigenvalues EBANDS = -5330.89821244
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47662179 eV
energy without entropy = -846.54147914 energy(sigma->0) = -846.49824090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) : 0.2918897E-01 (-0.3078804E-01)
number of electron 560.0000366 magnetization
augmentation part 41.6902682 magnetization
Broyden mixing:
rms(total) = 0.14252E+00 rms(broyden)= 0.14226E+00
rms(prec ) = 0.16045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1556
2.5181 1.1154 1.1154 0.5147 0.5147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.58576993
-Hartree energ DENC = -77982.14841278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07337787
PAW double counting = 83252.71051689 -82856.33048369
entropy T*S EENTRO = 0.07662672
eigenvalues EBANDS = -5297.13199876
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44743282 eV
energy without entropy = -846.52405954 energy(sigma->0) = -846.47297506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.1978782E-01 (-0.1013530E-01)
number of electron 560.0000368 magnetization
augmentation part 41.6844164 magnetization
Broyden mixing:
rms(total) = 0.12447E+00 rms(broyden)= 0.12412E+00
rms(prec ) = 0.13991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1000
2.5472 1.1421 1.1421 0.7402 0.7402 0.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.58576993
-Hartree energ DENC = -77987.16371027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12001145
PAW double counting = 83117.59730474 -82721.19881840
entropy T*S EENTRO = 0.07976440
eigenvalues EBANDS = -5292.16513784
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42764500 eV
energy without entropy = -846.50740940 energy(sigma->0) = -846.45423314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3732
total energy-change (2. order) : 0.1429437E-01 (-0.8080127E-02)
number of electron 560.0000367 magnetization
augmentation part 41.6824991 magnetization
Broyden mixing:
rms(total) = 0.11596E+00 rms(broyden)= 0.11550E+00
rms(prec ) = 0.14108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0583
2.5451 1.1605 1.1605 0.8822 0.8822 0.5751 0.2025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.58576993
-Hartree energ DENC = -78001.40150295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27932198
PAW double counting = 82951.37015534 -82554.93518569
entropy T*S EENTRO = 0.10788650
eigenvalues EBANDS = -5278.13696673
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41335063 eV
energy without entropy = -846.52123713 energy(sigma->0) = -846.44931280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) : 0.2139375E-01 (-0.3894499E-02)
number of electron 560.0000366 magnetization
augmentation part 41.6809523 magnetization
Broyden mixing:
rms(total) = 0.81469E-01 rms(broyden)= 0.81185E-01
rms(prec ) = 0.96768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0469
2.5573 1.4175 0.9617 0.9617 1.0708 0.8616 0.3274 0.2172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.58576993
-Hartree energ DENC = -78011.02802618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33141469
PAW double counting = 82797.10251139 -82400.64219447
entropy T*S EENTRO = 0.11757488
eigenvalues EBANDS = -5268.57617811
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39195688 eV
energy without entropy = -846.50953176 energy(sigma->0) = -846.43114851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) : 0.9384529E-02 (-0.2810985E-02)
number of electron 560.0000367 magnetization
augmentation part 41.6737667 magnetization
Broyden mixing:
rms(total) = 0.42552E-01 rms(broyden)= 0.42098E-01
rms(prec ) = 0.52443E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0543
2.5615 1.8588 0.9293 0.9293 1.0151 1.0151 0.6274 0.3320 0.2206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.58576993
-Hartree energ DENC = -78024.29324124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45361846
PAW double counting = 82607.82254973 -82211.33443194
entropy T*S EENTRO = 0.12500905
eigenvalues EBANDS = -5255.45901734
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38257235 eV
energy without entropy = -846.50758140 energy(sigma->0) = -846.42424204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3010070E-02 (-0.1571286E-02)
number of electron 560.0000367 magnetization
augmentation part 41.6741055 magnetization
Broyden mixing:
rms(total) = 0.43900E-01 rms(broyden)= 0.43648E-01
rms(prec ) = 0.55232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0695
2.5514 2.3052 0.8798 0.8798 1.0482 1.0482 0.8902 0.5347 0.3395 0.2185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.58576993
-Hartree energ DENC = -78038.24298246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56043163
PAW double counting = 82378.76363952 -81982.23022223
entropy T*S EENTRO = 0.12765201
eigenvalues EBANDS = -5241.66102167
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37956228 eV
energy without entropy = -846.50721429 energy(sigma->0) = -846.42211295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3894
total energy-change (2. order) :-0.2085205E-03 (-0.2195464E-02)
number of electron 560.0000366 magnetization
augmentation part 41.6755047 magnetization
Broyden mixing:
rms(total) = 0.59781E-01 rms(broyden)= 0.59336E-01
rms(prec ) = 0.71107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0437
2.5676 2.2982 0.9996 0.9996 1.0319 1.0319 0.8336 0.8336 0.3332 0.3332
0.2181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.58576993
-Hartree energ DENC = -78051.91794250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60327450
PAW double counting = 82251.98892934 -81855.42176854
entropy T*S EENTRO = 0.13696855
eigenvalues EBANDS = -5228.07217309
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37977080 eV
energy without entropy = -846.51673935 energy(sigma->0) = -846.42542699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3804
total energy-change (2. order) : 0.3150671E-02 (-0.1629831E-02)
number of electron 560.0000367 magnetization
augmentation part 41.6754219 magnetization
Broyden mixing:
rms(total) = 0.21399E-01 rms(broyden)= 0.20669E-01
rms(prec ) = 0.30358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0492
2.6652 2.6053 1.0152 1.0152 1.0970 1.0970 0.8340 0.8340 0.5667 0.2180
0.3214 0.3214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.58576993
-Hartree energ DENC = -78053.94993115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63666879
PAW double counting = 82263.51841897 -81866.95085760
entropy T*S EENTRO = 0.13114605
eigenvalues EBANDS = -5226.06500611
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37662013 eV
energy without entropy = -846.50776618 energy(sigma->0) = -846.42033548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) :-0.7755566E-03 (-0.5899227E-03)
number of electron 560.0000367 magnetization
augmentation part 41.6768176 magnetization
Broyden mixing:
rms(total) = 0.21724E-01 rms(broyden)= 0.21674E-01
rms(prec ) = 0.28450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0292
2.8296 2.5786 0.9813 0.9813 1.1477 1.1477 0.7836 0.7836 0.7109 0.5610
0.2181 0.3280 0.3280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.58576993
-Hartree energ DENC = -78064.67700994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67501401
PAW double counting = 82219.87414583 -81823.28801969
entropy T*S EENTRO = 0.13441729
eigenvalues EBANDS = -5215.39888410
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37739569 eV
energy without entropy = -846.51181298 energy(sigma->0) = -846.42220145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.6494082E-03 (-0.3847374E-03)
number of electron 560.0000367 magnetization
augmentation part 41.6768765 magnetization
Broyden mixing:
rms(total) = 0.13520E-01 rms(broyden)= 0.13441E-01
rms(prec ) = 0.17647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0423
2.9537 2.5782 1.4559 1.0298 1.0298 1.0686 0.9776 0.8154 0.8154 0.4923
0.4923 0.2181 0.3327 0.3327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.58576993
-Hartree energ DENC = -78071.02590562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69231543
PAW double counting = 82221.62966445 -81825.03891836
entropy T*S EENTRO = 0.13695082
eigenvalues EBANDS = -5209.07509274
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37804510 eV
energy without entropy = -846.51499592 energy(sigma->0) = -846.42369537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) :-0.3657925E-02 (-0.5856615E-03)
number of electron 560.0000366 magnetization
augmentation part 41.6763493 magnetization
Broyden mixing:
rms(total) = 0.30193E-01 rms(broyden)= 0.29981E-01
rms(prec ) = 0.37209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0823
3.2493 2.5760 1.8010 0.9966 0.9966 0.9970 0.9970 1.0641 0.9186 0.6458
0.6458 0.4760 0.2180 0.3261 0.3261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.58576993
-Hartree energ DENC = -78079.49935553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71083960
PAW double counting = 82240.34175821 -81843.74830652
entropy T*S EENTRO = 0.14051342
eigenvalues EBANDS = -5200.63009314
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38170302 eV
energy without entropy = -846.52221644 energy(sigma->0) = -846.42854083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) :-0.1834075E-02 (-0.3729713E-03)
number of electron 560.0000366 magnetization
augmentation part 41.6756307 magnetization
Broyden mixing:
rms(total) = 0.18251E-01 rms(broyden)= 0.18216E-01
rms(prec ) = 0.21777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1265
3.9695 2.5668 2.1555 0.9768 0.9768 1.1006 1.1006 1.0944 0.8612 0.6240
0.6240 0.6195 0.4829 0.2181 0.3268 0.3268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.58576993
-Hartree energ DENC = -78085.48621810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73493212
PAW double counting = 82265.97869777 -81869.38709146
entropy T*S EENTRO = 0.14009704
eigenvalues EBANDS = -5194.66689539
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38353710 eV
energy without entropy = -846.52363414 energy(sigma->0) = -846.43023611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1999145E-02 (-0.8478006E-04)
number of electron 560.0000366 magnetization
augmentation part 41.6752332 magnetization
Broyden mixing:
rms(total) = 0.80981E-02 rms(broyden)= 0.80287E-02
rms(prec ) = 0.97500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1622
4.5354 2.5688 2.3623 0.9871 0.9871 1.1332 1.1332 1.1326 0.7991 0.7453
0.7453 0.6424 0.6424 0.4721 0.2181 0.3267 0.3267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.58576993
-Hartree energ DENC = -78089.66590554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74836694
PAW double counting = 82283.77157347 -81887.18075260
entropy T*S EENTRO = 0.14002864
eigenvalues EBANDS = -5190.50178809
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38553624 eV
energy without entropy = -846.52556489 energy(sigma->0) = -846.43221246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3399
total energy-change (2. order) :-0.1511054E-02 (-0.5537153E-04)
number of electron 560.0000366 magnetization
augmentation part 41.6756713 magnetization
Broyden mixing:
rms(total) = 0.52794E-02 rms(broyden)= 0.51210E-02
rms(prec ) = 0.63728E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2072
5.2930 2.5555 2.4909 0.9761 0.9761 1.1753 1.1753 1.0443 1.0443 0.8525
0.8525 0.6487 0.6487 0.6498 0.4748 0.2181 0.3267 0.3267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.58576993
-Hartree energ DENC = -78091.36686799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74857450
PAW double counting = 82298.75803393 -81902.16879562
entropy T*S EENTRO = 0.13966733
eigenvalues EBANDS = -5188.80060037
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38704730 eV
energy without entropy = -846.52671463 energy(sigma->0) = -846.43360307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1016760E-02 (-0.2625389E-04)
number of electron 560.0000366 magnetization
augmentation part 41.6754385 magnetization
Broyden mixing:
rms(total) = 0.29394E-02 rms(broyden)= 0.29047E-02
rms(prec ) = 0.38368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2517
5.6721 2.9324 2.5357 0.9803 0.9803 1.3264 1.3264 1.1703 1.1703 0.6602
0.6602 0.8682 0.7427 0.7427 0.6668 0.4754 0.2181 0.3267 0.3267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.58576993
-Hartree energ DENC = -78093.23668823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75028063
PAW double counting = 82301.83404855 -81905.24599867
entropy T*S EENTRO = 0.14014038
eigenvalues EBANDS = -5186.93278764
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38806406 eV
energy without entropy = -846.52820443 energy(sigma->0) = -846.43477752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.7155173E-03 (-0.7975836E-05)
number of electron 560.0000366 magnetization
augmentation part 41.6753313 magnetization
Broyden mixing:
rms(total) = 0.14036E-02 rms(broyden)= 0.13924E-02
rms(prec ) = 0.16897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3033
6.6106 2.7889 2.3459 2.3459 0.9830 0.9830 1.1558 1.1558 0.9475 0.9475
0.9687 0.6599 0.6599 0.7427 0.7427 0.6814 0.4753 0.2181 0.3267 0.3267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.58576993
-Hartree energ DENC = -78093.85289038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74863055
PAW double counting = 82305.35627616 -81908.77030710
entropy T*S EENTRO = 0.13992144
eigenvalues EBANDS = -5186.31335117
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38877957 eV
energy without entropy = -846.52870102 energy(sigma->0) = -846.43542005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2202
total energy-change (2. order) :-0.3089125E-03 (-0.2274037E-05)
number of electron 560.0000366 magnetization
augmentation part 41.6753964 magnetization
Broyden mixing:
rms(total) = 0.96616E-03 rms(broyden)= 0.96455E-03
rms(prec ) = 0.12151E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3706
7.1226 3.2461 2.4920 2.4920 1.4297 0.9816 0.9816 1.1488 1.1488 1.0319
1.0319 0.9509 0.6581 0.6581 0.7239 0.7239 0.6139 0.4758 0.2181 0.3267
0.3267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.58576993
-Hartree energ DENC = -78094.27832546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74838528
PAW double counting = 82299.99458395 -81903.40794550
entropy T*S EENTRO = 0.13985218
eigenvalues EBANDS = -5185.88857987
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38908849 eV
energy without entropy = -846.52894067 energy(sigma->0) = -846.43570588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2292
total energy-change (2. order) :-0.2311639E-03 (-0.2946732E-05)
number of electron 560.0000366 magnetization
augmentation part 41.6753127 magnetization
Broyden mixing:
rms(total) = 0.74027E-03 rms(broyden)= 0.73508E-03
rms(prec ) = 0.83381E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3942
7.6064 3.4610 2.5877 2.5877 1.6326 0.9815 0.9815 1.1520 1.1119 1.1119
0.9654 0.9654 0.6582 0.6582 0.7451 0.7451 0.7145 0.6596 0.4755 0.2181
0.3267 0.3267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.58576993
-Hartree energ DENC = -78094.32539465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74801922
PAW double counting = 82299.22635875 -81902.64002900
entropy T*S EENTRO = 0.13963143
eigenvalues EBANDS = -5185.84084631
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38931965 eV
energy without entropy = -846.52895108 energy(sigma->0) = -846.43586346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4417040E-04 (-0.9482578E-06)
number of electron 560.0000366 magnetization
augmentation part 41.6753724 magnetization
Broyden mixing:
rms(total) = 0.68801E-03 rms(broyden)= 0.68615E-03
rms(prec ) = 0.76695E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3572
7.5792 3.4021 2.5857 2.5857 1.8053 0.9815 0.9815 1.1545 1.0959 1.0959
0.9845 0.9845 0.6576 0.6576 0.7507 0.7507 0.7002 0.7002 0.2181 0.4754
0.3267 0.3267 0.4147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.58576993
-Hartree energ DENC = -78094.40342965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74823769
PAW double counting = 82299.14701863 -81902.56053743
entropy T*S EENTRO = 0.13961740
eigenvalues EBANDS = -5185.76321137
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38936382 eV
energy without entropy = -846.52898122 energy(sigma->0) = -846.43590295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.8576681E-05 (-0.2283132E-06)
number of electron 560.0000366 magnetization
augmentation part 41.6753724 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.58576993
-Hartree energ DENC = -78094.39775392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74830001
PAW double counting = 82299.24983821 -81902.66339833
entropy T*S EENTRO = 0.13961534
eigenvalues EBANDS = -5185.76891464
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38937240 eV
energy without entropy = -846.52898774 energy(sigma->0) = -846.43591084
--------------------------------------------------------------------------------------------------------
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 -90.0820 2 -90.0937 3 -90.1392 4 -89.8905 5 -89.9631
6 -90.0806 7 -90.2734 8 -90.0200 9 -90.0447 10 -89.7059
11 -89.8906 12 -90.2199 13 -90.0785 14 -90.0008 15 -90.2127
16 -90.0512 17 -90.9959 18 -89.8943 19 -90.1836 20 -90.0450
21 -90.2415 22 -90.0037 23 -89.9715 24 -90.4979 25 -89.8954
26 -90.3495 27 -90.0562 28 -91.0729 29 -90.6402 30 -90.4251
31 -90.3724 32 -75.4432 33 -76.0875 34 -75.9653 35 -76.0071
36 -76.4411 37 -75.9276 38 -75.9587 39 -75.5791 40 -75.9573
41 -76.1161 42 -75.9791 43 -75.6793 44 -75.9565 45 -76.2287
46 -75.9288 47 -76.4937 48 -75.4246 49 -75.9185 50 -75.9195
51 -75.7381 52 -76.4291 53 -76.0281 54 -75.9776 55 -76.1058
56 -75.9645 57 -76.1151 58 -75.9752 59 -76.1449 60 -75.9146
61 -75.8787 62 -76.3290 63 -75.4314 64 -76.2656 65 -75.9226
66 -76.6997 67 -76.4734 68 -76.1960 69 -75.9179 70 -76.3909
71 -75.9743 72 -76.1934 73 -75.9688 74 -76.3323 75 -76.0015
76 -76.5513 77 -76.0516 78 -76.1746 79 -75.4292 80 -75.8771
81 -75.9012 82 -76.3737 83 -76.4790 84 -75.9893 85 -75.9510
86 -76.7420 87 -75.9836 88 -76.3280 89 -75.9806 90 -76.2394
91 -75.9297 92 -76.0366 93 -75.9486 94 -76.1402 95 -76.2444
96 -76.2357 97 -76.1521 98 -76.1847 99 -75.6451 100 -75.7269
101 -76.1374 102 -38.9248 103 -40.6740 104 -38.9377 105 -40.6546
106 -38.9067 107 -40.6998 108 -38.9250 109 -40.7074 110 -40.2190
111 -40.1876 112 -40.4606 113 -40.0406 114 -39.7656 115 -40.0530
116 -40.4092 117 -40.5109
E-fermi : -2.2733 XC(G=0): -6.1347 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2005 2.00000
2 -21.6657 2.00000
3 -21.6238 2.00000
4 -21.5127 2.00000
5 -21.4889 2.00000
6 -21.3838 2.00000
7 -21.3584 2.00000
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103 -8.4232 2.00000
104 -8.3629 2.00000
105 -8.2890 2.00000
106 -8.2560 2.00000
107 -8.2111 2.00000
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110 -7.9927 2.00000
111 -7.9864 2.00000
112 -7.9582 2.00000
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115 -7.8496 2.00000
116 -7.8146 2.00000
117 -7.7924 2.00000
118 -7.7749 2.00000
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120 -7.7068 2.00000
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122 -7.6355 2.00000
123 -7.6260 2.00000
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125 -7.5820 2.00000
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128 -7.4707 2.00000
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148 -5.5747 2.00000
149 -5.4967 2.00000
150 -5.4704 2.00000
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157 -5.2584 2.00000
158 -5.2473 2.00000
159 -5.2213 2.00000
160 -5.2037 2.00000
161 -5.1890 2.00000
162 -5.1391 2.00000
163 -5.1273 2.00000
164 -5.1129 2.00000
165 -5.0995 2.00000
166 -5.0746 2.00000
167 -5.0689 2.00000
168 -4.9706 2.00000
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171 -4.9039 2.00000
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215 -3.8621 2.00000
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219 -3.7763 2.00000
220 -3.7538 2.00000
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225 -3.6404 2.00000
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227 -3.5964 2.00000
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230 -3.5552 2.00000
231 -3.5380 2.00000
232 -3.5352 2.00000
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250 -3.1304 2.00000
251 -3.1175 2.00000
252 -3.0987 2.00000
253 -3.0575 2.00000
254 -3.0514 2.00000
255 -3.0329 2.00000
256 -2.9940 2.00000
257 -2.9686 2.00001
258 -2.9400 2.00003
259 -2.9346 2.00003
260 -2.9304 2.00003
261 -2.9209 2.00005
262 -2.8929 2.00011
263 -2.8577 2.00029
264 -2.8533 2.00032
265 -2.8314 2.00057
266 -2.8120 2.00094
267 -2.7517 2.00371
268 -2.7260 2.00624
269 -2.6974 2.01064
270 -2.6512 2.02249
271 -2.6392 2.02665
272 -2.5836 2.05062
273 -2.5218 2.07082
274 -2.5129 2.07068
275 -2.4828 2.05875
276 -2.4728 2.04975
277 -2.4276 1.96476
278 -2.4074 1.89807
279 -2.3737 1.74237
280 -2.3652 1.69377
281 2.6727 -0.00000
282 3.1294 0.00000
283 3.6441 0.00000
284 4.0178 0.00000
285 4.3851 0.00000
286 4.4048 0.00000
287 4.5054 0.00000
288 4.5866 0.00000
289 4.6418 0.00000
290 4.8342 0.00000
291 4.9530 0.00000
292 4.9917 0.00000
293 5.1165 0.00000
294 5.2674 0.00000
295 5.3036 0.00000
296 5.3638 0.00000
297 5.4038 0.00000
298 5.4472 0.00000
299 5.5237 0.00000
300 5.5538 0.00000
301 5.5753 0.00000
302 5.6898 0.00000
303 5.7746 0.00000
304 5.8220 0.00000
305 5.8554 0.00000
306 5.9273 0.00000
307 6.0162 0.00000
308 6.1089 0.00000
309 6.1428 0.00000
310 6.2094 0.00000
311 6.2295 0.00000
312 6.2930 0.00000
313 6.3345 0.00000
314 6.3612 0.00000
315 6.4161 0.00000
316 6.4424 0.00000
317 6.4737 0.00000
318 6.5016 0.00000
319 6.5589 0.00000
320 6.5684 0.00000
321 6.6157 0.00000
322 6.6216 0.00000
323 6.6423 0.00000
324 6.6965 0.00000
325 6.7226 0.00000
326 6.7647 0.00000
327 6.8049 0.00000
328 6.8178 0.00000
329 6.8740 0.00000
330 6.8785 0.00000
331 6.9221 0.00000
332 6.9454 0.00000
333 6.9636 0.00000
334 7.0060 0.00000
335 7.0371 0.00000
336 7.0737 0.00000
337 7.1182 0.00000
338 7.1324 0.00000
339 7.1749 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1824 2.00000
2 -21.7125 2.00000
3 -21.5777 2.00000
4 -21.5086 2.00000
5 -21.4463 2.00000
6 -21.4362 2.00000
7 -21.3979 2.00000
8 -21.3315 2.00000
9 -21.2631 2.00000
10 -21.2288 2.00000
11 -21.2034 2.00000
12 -21.1939 2.00000
13 -21.1518 2.00000
14 -21.1384 2.00000
15 -21.1104 2.00000
16 -21.0995 2.00000
17 -21.0283 2.00000
18 -21.0049 2.00000
19 -20.8083 2.00000
20 -20.7439 2.00000
21 -20.7219 2.00000
22 -20.7104 2.00000
23 -20.6880 2.00000
24 -20.6252 2.00000
25 -20.4865 2.00000
26 -20.4658 2.00000
27 -20.4548 2.00000
28 -20.4287 2.00000
29 -20.4058 2.00000
30 -20.3715 2.00000
31 -20.2662 2.00000
32 -20.2502 2.00000
33 -20.2227 2.00000
34 -20.1567 2.00000
35 -20.1452 2.00000
36 -20.1234 2.00000
37 -20.1222 2.00000
38 -20.0662 2.00000
39 -20.0313 2.00000
40 -20.0153 2.00000
41 -19.9632 2.00000
42 -19.9522 2.00000
43 -19.8950 2.00000
44 -19.8726 2.00000
45 -19.8570 2.00000
46 -19.8236 2.00000
47 -19.8143 2.00000
48 -19.7879 2.00000
49 -19.7663 2.00000
50 -19.7636 2.00000
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pseudopotential strength for first ion, spin component: 1
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------------------------ 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 57508.38536 57558.92457-68988.91293 -2.47356 305.39669 -176.45688
Hartree 67634.78956 67325.46811-56865.48686 23.56916 293.92489 -65.31437
E(xc) -2611.03068 -2609.07140 -2610.69881 0.83422 -0.12358 -0.40606
Local ************************117966.44268 2.76326 -601.72957 199.41390
n-local -803.64178 -796.21121 -778.84967 -9.34178 -0.75511 -3.33741
augment 337.31611 331.14667 328.72160 -0.34418 0.33090 2.96777
Kinetic 10562.11555 10463.23874 10423.12046 -7.61091 3.73878 44.36030
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.0323064 -27.1670767 -42.0663204 7.3962187 0.7829999 1.2272372
in kB -11.5471346 -19.5668598 -30.2979154 5.3270646 0.5639491 0.8839073
external PRESSURE = -20.4706366 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
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length of vectors
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-.573E+02 0.824E+02 0.856E+03 0.540E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.769E-03 -.138E-03 0.169E-02
-.775E+02 -.456E+02 0.116E+03 0.956E+02 0.570E+02 -.129E+03 -.180E+02 -.115E+02 0.136E+02 -.503E-03 -.115E-02 -.435E-02
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-.666E+02 -.105E+03 -.487E+03 0.753E+02 0.129E+03 0.481E+03 -.872E+01 -.242E+02 0.554E+01 -.315E-02 -.617E-03 0.292E-02
-.813E-01 0.700E+02 0.696E+03 0.499E+00 -.868E+02 -.700E+03 -.322E+00 0.168E+02 0.342E+01 0.434E-03 -.316E-03 -.213E-02
0.655E+01 0.610E+02 -.125E+03 -.107E+02 -.768E+02 0.110E+03 0.542E+01 0.155E+02 0.123E+02 -.398E-02 -.159E-02 -.187E-02
0.556E+01 -.823E+02 0.643E+03 -.838E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.163E-02 -.710E-03 -.209E-02
-.394E+01 -.146E+03 -.321E+03 -.323E+01 0.167E+03 0.335E+03 0.712E+01 -.211E+02 -.137E+02 0.324E-03 0.297E-03 -.145E-02
-.308E+02 0.589E+02 0.147E+03 0.360E+02 -.740E+02 -.135E+03 -.530E+01 0.152E+02 -.119E+02 -.214E-02 -.439E-03 -.341E-02
0.165E+02 0.216E+03 -.896E+03 -.232E+02 -.240E+03 0.910E+03 0.683E+01 0.239E+02 -.144E+02 0.871E-03 0.893E-03 0.342E-02
-.144E+02 -.618E+02 0.290E+03 0.179E+02 0.781E+02 -.299E+03 -.338E+01 -.163E+02 0.897E+01 0.877E-03 -.510E-03 -.457E-02
0.804E+02 0.123E+03 -.992E+03 -.928E+02 -.126E+03 0.102E+04 0.122E+02 0.299E+01 -.288E+02 0.135E-02 0.427E-03 0.582E-02
0.711E+02 -.474E+02 0.905E+03 -.932E+02 0.415E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 0.161E-03 -.733E-03 0.317E-02
0.452E+02 -.573E+02 -.112E+03 -.563E+02 0.696E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 0.619E-03 0.686E-03 -.339E-02
0.624E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.158E+02 0.121E+02 0.138E+02 -.174E-02 0.980E-03 -.398E-02
-.704E+00 0.258E+01 -.489E+03 0.154E+01 -.171E+02 0.478E+03 -.932E+00 0.147E+02 0.107E+02 -.191E-02 0.660E-04 0.943E-03
-.548E+02 0.820E+02 0.857E+03 0.504E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.768E-03 0.140E-02 0.198E-02
-.603E+02 -.363E+02 0.812E+02 0.754E+02 0.483E+02 -.942E+02 -.151E+02 -.119E+02 0.130E+02 -.663E-03 0.142E-02 -.373E-02
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.131E-02 0.732E-03 -.397E-02
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0.442E+01 0.491E+02 0.702E+03 -.449E+01 -.642E+02 -.706E+03 0.163E+00 0.151E+02 0.361E+01 0.299E-03 0.783E-03 -.190E-02
0.463E+02 0.636E+02 -.179E+03 -.602E+02 -.768E+02 0.163E+03 0.131E+02 0.134E+02 0.176E+02 -.243E-02 0.120E-02 -.171E-02
0.123E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.208E+01 -.205E+02 -.416E+01 -.156E-02 0.645E-03 -.178E-02
0.267E+02 0.166E+02 -.388E+03 -.368E+02 -.998E+01 0.400E+03 0.100E+02 -.665E+01 -.119E+02 -.294E-03 0.280E-03 -.164E-02
-.360E+02 0.230E+02 0.127E+03 0.457E+02 -.304E+02 -.113E+03 -.972E+01 0.739E+01 -.144E+02 -.281E-02 0.455E-03 -.355E-02
0.694E+02 -.107E+03 -.643E+03 -.877E+02 0.106E+03 0.623E+03 0.181E+02 0.332E+00 0.204E+02 0.121E-02 -.216E-02 0.661E-02
-.233E+02 -.525E+02 0.302E+03 0.289E+02 0.656E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 0.419E-03 0.109E-02 -.437E-02
0.401E+02 -.131E+03 -.843E+03 -.121E+02 0.113E+03 0.841E+03 -.275E+02 0.170E+02 0.163E+01 0.280E-02 -.264E-03 0.794E-02
0.685E+02 0.930E+02 -.916E+03 -.759E+02 -.959E+02 0.929E+03 0.745E+01 0.329E+01 -.129E+02 0.350E-02 0.177E-02 0.834E-02
0.903E+01 -.150E+02 -.500E+03 -.299E+02 0.400E+02 0.493E+03 0.209E+02 -.249E+02 0.697E+01 0.399E-02 -.174E-02 0.192E-02
-.830E+02 -.173E+03 -.945E+03 0.111E+03 0.166E+03 0.971E+03 -.280E+02 0.657E+01 -.260E+02 -.137E-02 -.185E-02 0.388E-02
-.108E+03 0.739E+01 -.922E+03 0.131E+03 0.233E+02 0.933E+03 -.225E+02 -.307E+02 -.105E+02 -.205E-02 -.113E-02 0.673E-02
0.812E+02 -.146E+03 -.683E+03 -.938E+02 0.168E+03 0.655E+03 0.126E+02 -.223E+02 0.278E+02 -.174E-02 0.731E-03 0.389E-02
-.108E+03 0.101E+03 -.913E+03 0.101E+03 -.135E+03 0.928E+03 0.701E+01 0.342E+02 -.148E+02 -.426E-03 -.781E-03 0.373E-02
0.145E+03 -.133E+03 -.854E+03 -.175E+03 0.151E+03 0.838E+03 0.289E+02 -.185E+02 0.164E+02 0.238E-02 -.345E-02 0.436E-02
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.537E+00 0.114E-03 0.124E-04 0.251E-04
-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.188E-04 -.476E-04 0.645E-04
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.862E-04 -.288E-03 0.111E-03
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.290E-05 0.179E-03 0.303E-04
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.223E-03 -.604E-03 0.164E-03
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.410E-04 -.894E-04 0.158E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.175E-03 -.344E-03 0.338E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.299E-04 0.267E-03 0.207E-03
-.289E+02 0.397E+02 -.275E+02 0.343E+02 -.430E+02 0.229E+02 -.536E+01 0.329E+01 0.464E+01 0.573E-03 -.261E-03 -.181E-03
0.453E+02 0.539E+02 -.948E+02 -.509E+02 -.585E+02 0.915E+02 0.573E+01 0.459E+01 0.337E+01 -.101E-03 0.267E-03 0.494E-03
0.481E+02 -.764E+02 -.145E+03 -.532E+02 0.831E+02 0.145E+03 0.503E+01 -.664E+01 0.545E+00 0.181E-03 -.461E-03 0.614E-03
-.251E+02 0.747E+02 -.160E+03 0.274E+02 -.824E+02 0.160E+03 -.226E+01 0.778E+01 -.315E+00 -.259E-03 0.801E-04 0.985E-03
0.256E+02 -.431E+01 -.196E+03 -.298E+02 0.186E+01 0.202E+03 0.420E+01 0.253E+01 -.644E+01 -.953E-03 -.540E-03 0.185E-02
-.792E+02 -.501E+02 -.157E+03 0.858E+02 0.553E+02 0.158E+03 -.649E+01 -.513E+01 -.928E+00 -.173E-02 -.158E-02 0.439E-03
-.626E+01 -.812E+01 -.197E+03 0.864E+01 0.744E+01 0.205E+03 -.214E+01 0.519E+00 -.811E+01 0.345E-03 -.511E-03 -.416E-03
0.437E+02 -.742E+02 -.205E+03 -.465E+02 0.795E+02 0.213E+03 0.257E+01 -.489E+01 -.708E+01 0.482E-03 -.261E-03 0.124E-02
-----------------------------------------------------------------------------------------------
-.929E+02 -.824E+02 0.445E+02 -.853E-13 0.000E+00 0.114E-12 0.929E+02 0.824E+02 -.444E+02 0.259E-02 -.112E-01 -.532E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.035744 0.043870 0.015133
3.58959 1.21708 7.20073 -0.068029 -0.050701 0.019902
2.96693 0.87066 14.27789 -0.099373 0.060794 -0.053933
0.92656 3.88259 3.51145 -0.030730 0.001479 0.090201
0.85831 3.73111 10.84176 0.028324 0.341709 -0.439755
3.37277 3.62283 5.36114 0.018301 0.009200 0.066084
3.33889 3.42110 12.59463 -0.110073 0.195867 0.173442
1.20356 6.15965 8.95365 -0.040563 -0.123949 0.095054
3.64701 6.09212 7.18926 0.020890 0.012413 0.109898
3.10881 5.82978 14.43660 -0.343796 -0.035345 -1.151704
1.05408 8.74028 3.43899 0.009822 0.005360 0.100378
0.80825 8.54511 10.86511 0.300097 -0.107569 -0.046750
3.45220 8.50379 5.35799 -0.001839 -0.043519 0.085326
3.31957 8.19831 12.61962 -0.001688 -0.369109 0.188197
6.03615 1.69686 9.06506 0.070450 -0.085827 -0.238357
8.42030 0.97298 7.22532 0.077048 -0.000835 -0.013185
7.91100 1.19135 14.45409 0.071855 0.082074 -0.036743
5.76205 3.60490 3.48479 0.011657 0.025555 0.086978
5.79472 4.14746 10.80471 -0.146083 0.882062 -0.272429
8.20043 3.39586 5.38124 0.035609 0.001546 0.096480
8.11705 3.44644 12.56136 -0.061381 0.008391 0.011987
6.10805 6.62384 9.02796 -0.044763 -0.076922 0.092753
8.48264 5.90085 7.15209 0.001414 0.030203 0.081092
7.91397 6.39833 15.29594 0.212481 -0.026923 -0.048859
5.83325 8.48218 3.46283 0.000247 0.019823 0.094080
5.69748 9.02149 10.85720 0.433923 -0.667687 0.561133
8.29882 8.29484 5.30974 0.012375 -0.015126 0.124320
8.14384 8.33857 12.77472 -0.012924 -0.029448 0.016211
9.39889 3.78540 15.24213 -0.100651 0.019920 0.024637
5.29278 2.14905 15.29373 -0.065387 0.053423 -0.054331
5.90037 4.84482 16.87083 0.473197 -0.479227 -0.070879
0.64439 0.17696 2.42622 -0.009164 -0.008469 -0.035894
0.74100 0.30869 10.27768 -0.118623 -0.001701 -0.058608
2.88448 2.37469 6.29324 -0.003854 0.039129 -0.017533
2.97537 1.84751 12.95345 0.002930 -0.136516 0.111531
1.45151 2.64674 2.52576 0.008030 0.004839 -0.046181
1.46876 2.72366 9.72716 -0.031758 -0.081118 -0.024015
4.02164 4.79926 6.28100 0.011022 -0.107926 -0.057519
3.46504 4.31009 13.97008 -0.068004 0.093272 -0.065095
4.47974 3.03892 4.31776 0.055372 -0.022663 -0.049980
4.31661 3.68215 11.26569 -0.449927 -0.639120 1.362447
2.11706 4.27240 4.55941 -0.070063 0.018188 -0.053632
1.88392 3.96237 12.05375 -0.089601 -0.035263 -0.082721
2.55190 0.71329 8.35220 0.039342 -0.000116 -0.023885
1.47275 0.72037 14.92430 0.025506 -0.001401 -0.033028
0.08341 1.43866 7.87971 -0.019984 0.024568 -0.031207
8.72997 2.25556 15.41610 -0.014671 0.004036 -0.006468
0.44175 5.09899 2.57529 0.006716 -0.001336 -0.022418
0.63773 5.16482 10.10864 -0.231245 0.094464 -0.311488
2.95125 7.26048 6.28911 -0.022021 0.082760 -0.066227
3.66565 6.71169 13.15617 -0.196643 0.002233 0.181009
1.56248 7.45987 2.50371 0.004156 -0.015370 -0.038775
1.35048 7.61258 9.66019 -0.040490 0.085738 0.041494
4.05657 9.69745 6.29069 0.018191 -0.060684 -0.039627
3.63343 9.19564 13.86451 0.016619 0.155210 0.036759
4.59099 7.91576 4.35308 0.060952 0.007053 -0.042908
4.23281 8.50859 11.33557 0.474190 0.264411 -0.545776
2.22236 9.13945 4.50719 -0.067263 0.020431 -0.055730
1.77331 8.44287 12.17545 -0.112285 0.053420 -0.029107
2.64685 5.65476 8.40204 0.026581 0.020432 -0.053999
0.22681 6.28753 7.66557 0.004522 0.041114 -0.049044
9.03797 5.28840 15.88358 -0.055600 -0.140224 0.018046
5.38392 9.65427 2.45359 0.028947 -0.018697 -0.032228
5.55520 0.81078 10.34841 0.078731 -0.059055 0.262224
7.91224 1.92803 6.01403 -0.024537 0.061290 -0.024621
7.62169 1.95271 13.02386 -0.043440 -0.033841 0.070229
6.28554 2.33641 2.54176 -0.005804 -0.008287 -0.037916
6.36658 3.19261 9.61539 0.056729 -0.047267 0.200420
8.51294 4.36385 6.64820 -0.008559 -0.108137 -0.087702
8.93034 4.18713 13.73257 0.010129 0.019731 0.002730
9.44878 3.23774 4.36018 0.095629 -0.018065 -0.078973
9.16950 3.21020 11.41731 1.244647 -0.294005 -1.847241
6.92645 3.97821 4.56292 -0.073429 0.020910 -0.052896
6.83120 4.25887 12.05709 -0.046577 0.004138 -0.008197
7.34095 0.97883 8.43504 -0.108211 0.032874 0.075756
6.49489 0.98009 15.27274 0.102524 0.036388 0.097267
4.89956 1.84076 7.92183 0.043491 0.015558 0.060424
3.84992 1.44753 15.53334 -0.196562 -0.082463 0.045259
5.34721 4.79373 2.48188 0.014428 0.009783 -0.051173
5.67529 5.67096 10.26805 -0.183506 0.021958 -0.305007
7.99725 6.80777 5.89551 -0.020355 0.073773 -0.066137
8.05367 6.99538 13.74956 -0.099920 0.116351 -0.124399
6.32564 7.19929 2.52386 0.010214 -0.001132 -0.035496
6.26555 8.12359 9.63228 -0.019745 0.121469 -0.046659
8.61515 9.23336 6.60173 0.004699 -0.072048 -0.059188
8.62657 9.53654 13.90662 -0.137359 0.034002 0.091422
9.54610 8.16156 4.28925 0.096587 -0.006258 -0.075179
9.07397 8.10290 11.39116 -0.825198 0.213861 1.872599
7.02883 8.89158 4.49465 -0.087828 0.052077 -0.078239
6.70909 8.85016 12.16878 -0.046359 -0.005832 0.010856
7.51065 6.08997 8.43386 -0.011122 -0.012795 -0.018463
6.48701 5.64088 15.52868 -0.236911 -0.132392 0.315571
5.01577 6.66898 7.83504 -0.027597 0.016993 -0.073893
3.90207 6.02251 15.82935 0.533118 -0.533151 -0.524615
5.40739 3.35166 16.35716 0.051488 0.389523 0.243950
5.29304 2.67612 13.73194 -0.035185 0.127796 -0.132147
8.09523 7.61017 16.37851 0.119447 0.174715 0.202488
1.17921 3.56112 15.75239 -0.009454 0.067240 0.002115
1.55600 6.32764 14.60146 0.100809 -0.086981 0.101622
7.14575 4.39900 17.89071 0.178515 -0.013579 -0.108299
4.93576 5.66845 17.94123 -0.255980 0.063753 -0.167139
0.95210 1.12076 2.52247 -0.001292 -0.006676 0.006330
1.89314 2.93082 1.70904 0.006317 -0.011775 0.022020
0.88183 5.99330 2.57623 -0.001607 -0.010896 0.012157
1.99364 7.70856 1.66965 0.000709 -0.008929 0.037436
5.71907 0.84666 2.54068 0.000855 -0.015948 -0.011401
6.66177 2.60193 1.68657 0.001336 -0.005955 0.026658
5.72170 5.71592 2.54705 0.005203 -0.009350 0.009331
6.71525 7.45201 1.67072 0.007553 -0.011951 0.033699
5.97971 2.24873 13.17239 -0.004077 -0.011550 0.036586
0.79199 0.16361 14.49300 0.050887 0.037455 0.015381
7.49908 8.37000 16.28829 -0.037769 0.096201 0.027641
1.43194 2.61396 15.77677 -0.008003 0.009328 -0.010853
1.07150 6.00595 15.38751 -0.047825 0.080902 -0.068547
7.88732 5.01813 17.98501 0.056194 0.016680 -0.033067
5.20602 5.59200 18.86841 0.238194 -0.163401 0.026583
3.60288 6.55232 16.56186 -0.300767 0.434777 0.634139
-----------------------------------------------------------------------------------
total drift: 0.019820 -0.017065 0.056543
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3893723982 eV
energy without entropy= -846.5289877384 energy(sigma->0) = -846.43591084
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.630 0.982 0.499 2.112
4 0.627 0.982 0.504 2.113
5 0.622 0.992 0.526 2.140
6 0.619 0.975 0.509 2.103
7 0.605 0.922 0.467 1.994
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.629 0.985 0.499 2.113
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.517 2.119
13 0.619 0.974 0.508 2.102
14 0.628 1.000 0.528 2.156
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.946 0.470 2.035
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 1.035 0.561 2.234
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 0.982 0.501 2.112
26 0.615 0.964 0.501 2.080
27 0.617 0.981 0.519 2.116
28 0.598 0.887 0.428 1.913
29 0.622 0.951 0.469 2.041
30 0.624 0.973 0.495 2.092
31 0.611 0.919 0.447 1.978
32 1.238 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 2.971 0.006 4.214
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 1.236 2.992 0.006 4.233
40 1.235 2.990 0.006 4.230
41 1.235 2.976 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 2.998 0.006 4.241
44 1.235 2.992 0.006 4.232
45 1.239 2.968 0.010 4.217
46 1.230 3.006 0.005 4.241
47 1.236 2.958 0.006 4.200
48 1.238 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.982 0.006 4.227
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.990 0.006 4.231
57 1.233 3.007 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.233 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.949 0.006 4.196
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.999 0.007 4.247
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 2.999 0.006 4.242
75 1.231 3.006 0.005 4.242
76 1.241 2.951 0.007 4.198
77 1.231 3.005 0.005 4.241
78 1.242 2.976 0.007 4.226
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.236
82 1.228 2.964 0.004 4.196
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.945 0.005 4.184
87 1.229 3.008 0.004 4.242
88 1.238 2.958 0.006 4.201
89 1.233 2.993 0.005 4.232
90 1.229 2.979 0.004 4.213
91 1.231 3.009 0.005 4.245
92 1.240 2.966 0.006 4.212
93 1.230 3.008 0.005 4.243
94 1.239 3.001 0.010 4.250
95 1.227 2.995 0.004 4.226
96 1.246 2.980 0.010 4.237
97 1.243 2.959 0.011 4.214
98 1.246 2.956 0.011 4.213
99 1.245 2.958 0.011 4.214
100 1.245 2.948 0.011 4.204
101 1.246 2.952 0.011 4.208
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 0.154
111 0.147 0.006 0.000 0.153
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.160
116 0.155 0.006 0.000 0.161
117 0.156 0.006 0.000 0.163
--------------------------------------------------
tot 108.12 239.25 16.07 363.45
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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): 1069.269
User time (sec): 862.002
System time (sec): 207.267
Elapsed time (sec): 1069.826
Maximum memory used (kb): 946508.
Average memory used (kb): N/A
Minor page faults: 329937
Major page faults: 0
Voluntary context switches: 24780