./iterations/neb0_image08_iter54_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 14:17:53
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 0.303 0.090 0.610- 55 1.63 45 1.63 78 1.64 35 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.350 0.537- 39 1.63 43 1.64 35 1.66 41 1.66
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 0.316 0.597 0.614- 39 1.62 94 1.62 51 1.63 99 1.64
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.340 0.842 0.539- 51 1.61 57 1.61 55 1.63 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.124 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.813 0.658 0.654- 92 1.63 97 1.64 82 1.67 62 1.68
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.856 0.546- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.541 0.223 0.653- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.609 0.495 0.721- 95 1.64 92 1.66 100 1.66 101 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 0.304 0.189 0.553- 3 1.64 7 1.66
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.353 0.442 0.595- 10 1.62 7 1.63
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.66
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.406 0.514- 5 1.60 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.150 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 0.373 0.689 0.560- 14 1.61 10 1.63
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.945 0.591- 3 1.63 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.867 0.520- 12 1.63 14 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.926 0.542 0.678- 29 1.67 24 1.68
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.201 0.556- 21 1.64 17 1.64
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.917 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.57 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.666 0.105 0.653- 17 1.65 30 1.67
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.393 0.150 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 0.824 0.719 0.587- 28 1.66 24 1.67
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 0.882 0.979 0.594- 17 1.66 28 1.72
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.69
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.666 0.581 0.665- 24 1.63 31 1.66
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.615 0.673- 117 0.97 10 1.62
95 0.554 0.345 0.699- 30 1.61 31 1.64
96 0.542 0.277 0.586- 110 0.98 30 1.65
97 0.834 0.784 0.700- 112 0.97 24 1.64
98 0.120 0.367 0.672- 113 0.98 29 1.62
99 0.158 0.649 0.623- 114 0.98 10 1.64
100 0.737 0.452 0.764- 115 0.97 31 1.66
101 0.503 0.579 0.765- 116 0.98 31 1.67
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 0.612 0.231 0.563- 96 0.98
111 0.081 0.017 0.619- 45 0.98
112 0.770 0.860 0.696- 97 0.97
113 0.147 0.270 0.673- 98 0.98
114 0.109 0.617 0.657- 99 0.98
115 0.810 0.519 0.767- 100 0.97
116 0.537 0.572 0.804- 101 0.98
117 0.370 0.666 0.706- 94 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.303345920 0.090004700 0.609624950
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341652860 0.350362730 0.536886070
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.316099500 0.597425210 0.613857740
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.339981570 0.841716280 0.538643790
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.810547930 0.123695000 0.617417290
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832735570 0.353941360 0.536151370
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.812971150 0.658450120 0.653751660
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834725170 0.855846470 0.545557490
0.963600710 0.388949310 0.650666390
0.540923120 0.222968990 0.652829340
0.608626830 0.495057490 0.720796080
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.304407050 0.189026510 0.552928420
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.353458750 0.441914180 0.594946660
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192516200 0.406445940 0.514322990
0.261885800 0.073200270 0.356510000
0.150321040 0.074082260 0.637133050
0.008559350 0.147641230 0.336342060
0.896355770 0.231493210 0.658269780
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.372770090 0.688796010 0.560465160
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373398870 0.945011520 0.591487970
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181038030 0.867352100 0.519884340
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.925596190 0.542033070 0.678441770
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.781110620 0.201054970 0.556262920
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916572140 0.429799970 0.586083370
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700690720 0.437337660 0.514665430
0.753356380 0.100451130 0.360046030
0.665815050 0.105443030 0.653011680
0.502812360 0.188906410 0.338139770
0.393296400 0.149767510 0.663218750
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.823617360 0.718745560 0.587302940
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.881715450 0.978744650 0.594459880
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687611390 0.908219540 0.519435880
0.770772090 0.624976230 0.359995680
0.666494600 0.580980310 0.664710890
0.514737690 0.684396840 0.334435130
0.401827210 0.615365790 0.672872330
0.553620620 0.345077650 0.698698400
0.542102270 0.276862060 0.586065080
0.833691530 0.783716610 0.699672820
0.120335410 0.367063210 0.672258390
0.157668850 0.649203980 0.623018660
0.736926960 0.452016110 0.763823630
0.503310260 0.578987670 0.764845500
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
0.612346970 0.230799040 0.562762990
0.081165930 0.016640960 0.618620060
0.770222120 0.860181990 0.695959790
0.146816230 0.269971160 0.673462510
0.108774030 0.617402360 0.656970940
0.810426690 0.518742150 0.767429280
0.537338000 0.572274490 0.804192700
0.369943890 0.666490820 0.705774250
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
0.30334592 0.09000470 0.60962495
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34165286 0.35036273 0.53688607
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31609950 0.59742521 0.61385774
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.33998157 0.84171628 0.53864379
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81054793 0.12369500 0.61741729
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83273557 0.35394136 0.53615137
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81297115 0.65845012 0.65375166
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83472517 0.85584647 0.54555749
0.96360071 0.38894931 0.65066639
0.54092312 0.22296899 0.65282934
0.60862683 0.49505749 0.72079608
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30440705 0.18902651 0.55292842
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35345875 0.44191418 0.59494666
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19251620 0.40644594 0.51432299
0.26188580 0.07320027 0.35651000
0.15032104 0.07408226 0.63713305
0.00855935 0.14764123 0.33634206
0.89635577 0.23149321 0.65826978
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37277009 0.68879601 0.56046516
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37339887 0.94501152 0.59148797
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18103803 0.86735210 0.51988434
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92559619 0.54203307 0.67844177
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78111062 0.20105497 0.55626292
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91657214 0.42979997 0.58608337
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70069072 0.43733766 0.51466543
0.75335638 0.10045113 0.36004603
0.66581505 0.10544303 0.65301168
0.50281236 0.18890641 0.33813977
0.39329640 0.14976751 0.66321875
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82361736 0.71874556 0.58730294
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88171545 0.97874465 0.59445988
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68761139 0.90821954 0.51943588
0.77077209 0.62497623 0.35999568
0.66649460 0.58098031 0.66471089
0.51473769 0.68439684 0.33443513
0.40182721 0.61536579 0.67287233
0.55362062 0.34507765 0.69869840
0.54210227 0.27686206 0.58606508
0.83369153 0.78371661 0.69967282
0.12033541 0.36706321 0.67225839
0.15766885 0.64920398 0.62301866
0.73692696 0.45201611 0.76382363
0.50331026 0.57898767 0.76484550
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
0.61234697 0.23079904 0.56276299
0.08116593 0.01664096 0.61862006
0.77022212 0.86018199 0.69595979
0.14681623 0.26997116 0.67346251
0.10877403 0.61740236 0.65697094
0.81042669 0.51874215 0.76742928
0.53733800 0.57227449 0.80419270
0.36994389 0.66649082 0.70577425
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.95589972 0.87703460 14.28209825
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32917480 3.41404656 12.57799504
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.08017468 5.82150242 14.38126270
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31288921 8.20195278 12.61917435
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.89823841 1.20532366 14.46465470
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11444187 3.44891787 12.56078273
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92185104 6.41614867 15.31588469
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13382917 8.33964187 12.78114630
9.38963367 3.79004654 15.24360397
5.27092798 2.17268119 15.29427687
5.93065459 4.82399860 16.88657991
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96623971 1.84193480 12.95383009
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.44421517 4.30615318 13.93821997
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87593946 3.96053930 12.04939443
2.55189904 0.71328685 8.35220220
1.46477632 0.72188125 14.92654921
0.08340505 1.43866339 7.87971415
8.73437746 2.25574392 15.42173376
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.63239104 6.71184874 13.13039842
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63851808 9.20849465 13.85719089
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76409250 8.45175642 12.17968395
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.01930547 5.28174368 15.89431669
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.61139184 1.95914397 13.03194969
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93137224 4.18810844 13.73057365
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82775460 4.26155811 12.05741700
7.34094564 0.97882796 8.43504318
6.48791491 1.02747063 15.29854868
4.89956454 1.84076451 7.92183033
3.83240598 1.45938254 15.53767664
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.02559111 7.00368674 13.75914534
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.59171749 9.53720107 13.92681584
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70030542 8.84998183 12.16917758
7.51064989 6.08996838 8.43386359
6.49453666 5.66125805 15.57263402
5.01576877 6.66898182 7.83503921
3.91553292 5.99632117 15.76383763
5.39465648 3.36254705 16.36888253
5.28241799 2.69783251 13.73014515
8.12375705 7.63678544 16.39171093
1.17258674 3.57678138 15.74945444
1.53637573 6.32605133 14.59588180
7.18085211 4.40458962 17.89461558
4.90441623 5.64184113 17.91855562
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
5.96690483 2.24897970 13.18423125
0.79090680 0.16215484 14.49283281
7.50529081 8.38188857 16.30472325
1.43062433 2.63068537 15.77766418
1.05992896 6.01616616 15.39130495
7.89705700 5.05478951 17.97908759
5.23599342 5.57642576 18.84036923
3.60485165 6.49449983 16.53465328
--------------------------------------------------------------------------------------------------------
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 426151. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12085. 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 1351
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) : 0.4237065E+04 (-0.2386341E+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 = 46098.13171366
-Hartree energ DENC = -76203.80731393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98804830
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00791483
eigenvalues EBANDS = -1930.29910698
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.06534262 eV
energy without entropy = 4237.07325745 energy(sigma->0) = 4237.06798090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4665187E+04 (-0.4566090E+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 = 46098.13171366
-Hartree energ DENC = -76203.80731393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98804830
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01107001
eigenvalues EBANDS = -6595.50460501
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.12117056 eV
energy without entropy = -428.13224057 energy(sigma->0) = -428.12486057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5147634E+03 (-0.5125720E+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 = 46098.13171366
-Hartree energ DENC = -76203.80731393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98804830
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17604840
eigenvalues EBANDS = -7110.43300409
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.88459125 eV
energy without entropy = -943.06063965 energy(sigma->0) = -942.94327405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1226996E+02 (-0.1222393E+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 = 46098.13171366
-Hartree energ DENC = -76203.80731393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98804830
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18118782
eigenvalues EBANDS = -7122.70810654
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.15455428 eV
energy without entropy = -955.33574210 energy(sigma->0) = -955.21495022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4034003E+00 (-0.4028504E+00)
number of electron 560.0000538 magnetization
augmentation part 51.8868459 magnetization
Broyden mixing:
rms(total) = 0.81271E+01 rms(broyden)= 0.81215E+01
rms(prec ) = 0.84397E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.13171366
-Hartree energ DENC = -76203.80731393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98804830
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18064180
eigenvalues EBANDS = -7123.11096086
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.55795462 eV
energy without entropy = -955.73859642 energy(sigma->0) = -955.61816855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1079816E+03 (-0.4713026E+02)
number of electron 560.0000451 magnetization
augmentation part 42.2498313 magnetization
Broyden mixing:
rms(total) = 0.37643E+01 rms(broyden)= 0.37620E+01
rms(prec ) = 0.37980E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1332
1.1332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.13171366
-Hartree energ DENC = -77530.98323707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.83369764
PAW double counting = 45905.70296620 -45509.07765054
entropy T*S EENTRO = 0.06861545
eigenvalues EBANDS = -5747.96967384
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.57639750 eV
energy without entropy = -847.64501296 energy(sigma->0) = -847.59926932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6167349E+00 (-0.1480349E+01)
number of electron 560.0000450 magnetization
augmentation part 41.5647371 magnetization
Broyden mixing:
rms(total) = 0.14815E+01 rms(broyden)= 0.14813E+01
rms(prec ) = 0.15114E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2871
1.2720 1.3022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.13171366
-Hartree energ DENC = -77748.86183461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.99026780
PAW double counting = 65512.47191342 -65115.53174961
entropy T*S EENTRO = 0.10426334
eigenvalues EBANDS = -5540.98140757
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95966259 eV
energy without entropy = -847.06392593 energy(sigma->0) = -846.99441704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3074209E+00 (-0.1950633E+00)
number of electron 560.0000455 magnetization
augmentation part 41.7841455 magnetization
Broyden mixing:
rms(total) = 0.60715E+00 rms(broyden)= 0.60705E+00
rms(prec ) = 0.62710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
1.0707 1.0707 2.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.13171366
-Hartree energ DENC = -77861.80761440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.06332583
PAW double counting = 75964.22787735 -75567.31035432
entropy T*S EENTRO = 0.03107453
eigenvalues EBANDS = -5431.70543530
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65224166 eV
energy without entropy = -846.68331619 energy(sigma->0) = -846.66259984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.7469150E-01 (-0.8388092E-01)
number of electron 560.0000452 magnetization
augmentation part 41.7091098 magnetization
Broyden mixing:
rms(total) = 0.15322E+00 rms(broyden)= 0.15302E+00
rms(prec ) = 0.16732E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3782
2.4839 1.1260 1.1260 0.7769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.13171366
-Hartree energ DENC = -77980.69242497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.02861699
PAW double counting = 82604.02997274 -82207.65617732
entropy T*S EENTRO = 0.02336938
eigenvalues EBANDS = -5317.15979163
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57755016 eV
energy without entropy = -846.60091954 energy(sigma->0) = -846.58533996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) : 0.3801319E-01 (-0.1647159E-01)
number of electron 560.0000451 magnetization
augmentation part 41.6743908 magnetization
Broyden mixing:
rms(total) = 0.13218E+00 rms(broyden)= 0.13191E+00
rms(prec ) = 0.14781E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2643
2.5017 1.1913 1.1054 0.7616 0.7616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.13171366
-Hartree energ DENC = -78013.72977515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.18445773
PAW double counting = 83281.25177523 -82884.91353578
entropy T*S EENTRO = 0.07710143
eigenvalues EBANDS = -5285.25844509
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53953697 eV
energy without entropy = -846.61663840 energy(sigma->0) = -846.56523745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) : 0.3182630E-01 (-0.7219208E-02)
number of electron 560.0000453 magnetization
augmentation part 41.6793900 magnetization
Broyden mixing:
rms(total) = 0.11507E+00 rms(broyden)= 0.11454E+00
rms(prec ) = 0.13559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1576
2.5157 1.3636 1.0479 0.8307 0.8307 0.3572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.13171366
-Hartree energ DENC = -78018.94667518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30995561
PAW double counting = 83117.41417590 -82721.02851234
entropy T*S EENTRO = 0.11643271
eigenvalues EBANDS = -5280.22197200
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50771067 eV
energy without entropy = -846.62414338 energy(sigma->0) = -846.54652157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3822
total energy-change (2. order) : 0.1841465E-01 (-0.9252470E-02)
number of electron 560.0000453 magnetization
augmentation part 41.6763148 magnetization
Broyden mixing:
rms(total) = 0.82917E-01 rms(broyden)= 0.82434E-01
rms(prec ) = 0.94934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0666
2.5412 1.3849 1.0562 0.8148 0.8148 0.4573 0.3967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.13171366
-Hartree energ DENC = -78026.97027850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44093864
PAW double counting = 82961.58436959 -82565.16249288
entropy T*S EENTRO = 0.13009140
eigenvalues EBANDS = -5272.36080893
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48929603 eV
energy without entropy = -846.61938743 energy(sigma->0) = -846.53265983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) : 0.2642016E-02 (-0.4997756E-02)
number of electron 560.0000451 magnetization
augmentation part 41.6737231 magnetization
Broyden mixing:
rms(total) = 0.55831E-01 rms(broyden)= 0.55393E-01
rms(prec ) = 0.73508E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1097
2.5281 1.8640 0.9330 0.9330 0.9621 0.9621 0.3477 0.3477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.13171366
-Hartree energ DENC = -78035.95343071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54726092
PAW double counting = 82916.70811720 -82520.26636802
entropy T*S EENTRO = 0.13497649
eigenvalues EBANDS = -5263.50609455
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48665401 eV
energy without entropy = -846.62163050 energy(sigma->0) = -846.53164618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) :-0.3308167E-03 (-0.7583037E-02)
number of electron 560.0000452 magnetization
augmentation part 41.6753709 magnetization
Broyden mixing:
rms(total) = 0.95980E-01 rms(broyden)= 0.95360E-01
rms(prec ) = 0.11850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9936
2.5549 1.6556 1.0105 1.0105 1.0327 0.7342 0.3813 0.3813 0.1814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.13171366
-Hartree energ DENC = -78047.83079246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66230516
PAW double counting = 82661.02959311 -82264.53278840
entropy T*S EENTRO = 0.14004643
eigenvalues EBANDS = -5251.80423332
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48698483 eV
energy without entropy = -846.62703126 energy(sigma->0) = -846.53366697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) : 0.1168811E-01 (-0.3324506E-02)
number of electron 560.0000452 magnetization
augmentation part 41.6730574 magnetization
Broyden mixing:
rms(total) = 0.27751E-01 rms(broyden)= 0.27220E-01
rms(prec ) = 0.37722E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0432
2.5736 2.1147 1.0249 1.0249 0.9481 0.9481 0.8330 0.3561 0.3561 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.13171366
-Hartree energ DENC = -78049.33059056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67417518
PAW double counting = 82704.58710903 -82308.09432688
entropy T*S EENTRO = 0.13938425
eigenvalues EBANDS = -5250.29993239
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47529672 eV
energy without entropy = -846.61468097 energy(sigma->0) = -846.52175813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) : 0.2732848E-03 (-0.1110055E-02)
number of electron 560.0000452 magnetization
augmentation part 41.6739862 magnetization
Broyden mixing:
rms(total) = 0.23138E-01 rms(broyden)= 0.23078E-01
rms(prec ) = 0.32401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0356
2.5553 2.4004 1.0425 1.0425 1.0276 1.0276 0.7260 0.5712 0.3812 0.3812
0.2362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.13171366
-Hartree energ DENC = -78063.91367852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76282069
PAW double counting = 82530.96678955 -82134.42628743
entropy T*S EENTRO = 0.14271057
eigenvalues EBANDS = -5235.85626294
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47502343 eV
energy without entropy = -846.61773400 energy(sigma->0) = -846.52259362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) :-0.1353139E-03 (-0.5433547E-03)
number of electron 560.0000452 magnetization
augmentation part 41.6725875 magnetization
Broyden mixing:
rms(total) = 0.19960E-01 rms(broyden)= 0.19912E-01
rms(prec ) = 0.27588E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0314
2.5887 2.5731 1.0851 1.0851 1.0852 1.0852 0.8374 0.5481 0.5481 0.3500
0.3500 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.13171366
-Hartree energ DENC = -78071.71145197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79897838
PAW double counting = 82475.18896030 -82078.63233132
entropy T*S EENTRO = 0.14491069
eigenvalues EBANDS = -5228.11310948
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47515875 eV
energy without entropy = -846.62006944 energy(sigma->0) = -846.52346231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) :-0.1111815E-02 (-0.3396640E-03)
number of electron 560.0000452 magnetization
augmentation part 41.6742125 magnetization
Broyden mixing:
rms(total) = 0.24058E-01 rms(broyden)= 0.24011E-01
rms(prec ) = 0.30365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0665
2.7749 2.6072 1.3588 1.3588 1.0996 1.0996 0.8117 0.8117 0.5755 0.3777
0.3777 0.3721 0.2390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.13171366
-Hartree energ DENC = -78078.10425442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82218064
PAW double counting = 82444.95390174 -82048.38313614
entropy T*S EENTRO = 0.14492063
eigenvalues EBANDS = -5221.75876766
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47627056 eV
energy without entropy = -846.62119119 energy(sigma->0) = -846.52457744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.2281986E-02 (-0.6002857E-03)
number of electron 560.0000452 magnetization
augmentation part 41.6732428 magnetization
Broyden mixing:
rms(total) = 0.16516E-01 rms(broyden)= 0.16344E-01
rms(prec ) = 0.19781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0831
3.0058 2.5312 2.0387 1.0620 1.0620 0.9813 0.9603 0.9603 0.6352 0.6352
0.3657 0.3657 0.2390 0.3215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.13171366
-Hartree energ DENC = -78088.48983598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85305818
PAW double counting = 82452.01514059 -82055.43612739
entropy T*S EENTRO = 0.14700027
eigenvalues EBANDS = -5211.41667286
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47855255 eV
energy without entropy = -846.62555282 energy(sigma->0) = -846.52755264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.3198686E-02 (-0.2537709E-03)
number of electron 560.0000451 magnetization
augmentation part 41.6729044 magnetization
Broyden mixing:
rms(total) = 0.19201E-01 rms(broyden)= 0.19082E-01
rms(prec ) = 0.23852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0889
3.3023 2.5895 1.8738 1.2059 1.2059 1.0039 1.0039 1.0041 0.6745 0.6745
0.3948 0.3948 0.3829 0.3829 0.2393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.13171366
-Hartree energ DENC = -78095.59744184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87486525
PAW double counting = 82487.30379716 -82090.72548534
entropy T*S EENTRO = 0.14794463
eigenvalues EBANDS = -5204.33431573
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48175123 eV
energy without entropy = -846.62969586 energy(sigma->0) = -846.53106611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1084990E-02 (-0.1532073E-03)
number of electron 560.0000452 magnetization
augmentation part 41.6728100 magnetization
Broyden mixing:
rms(total) = 0.98182E-02 rms(broyden)= 0.97622E-02
rms(prec ) = 0.11789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1168
3.8516 2.6150 1.7769 1.3817 1.3817 1.0250 1.0250 1.0321 0.7316 0.7316
0.5040 0.5040 0.3684 0.3684 0.2394 0.3325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.13171366
-Hartree energ DENC = -78098.53091248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88891614
PAW double counting = 82484.02247468 -82087.44465738
entropy T*S EENTRO = 0.14877867
eigenvalues EBANDS = -5201.41632050
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48283622 eV
energy without entropy = -846.63161489 energy(sigma->0) = -846.53242911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) :-0.2290057E-02 (-0.1498313E-03)
number of electron 560.0000452 magnetization
augmentation part 41.6713892 magnetization
Broyden mixing:
rms(total) = 0.11392E-01 rms(broyden)= 0.11277E-01
rms(prec ) = 0.14926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1419
4.3421 2.6129 2.0724 1.2093 1.2093 1.1296 1.0818 1.0818 0.7685 0.7685
0.6596 0.6596 0.4902 0.3738 0.3738 0.2394 0.3395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.13171366
-Hartree energ DENC = -78101.83193996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90336056
PAW double counting = 82487.84549588 -82091.27053536
entropy T*S EENTRO = 0.14859354
eigenvalues EBANDS = -5198.12898558
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48512628 eV
energy without entropy = -846.63371982 energy(sigma->0) = -846.53465746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) :-0.8554851E-03 (-0.6674074E-04)
number of electron 560.0000452 magnetization
augmentation part 41.6717061 magnetization
Broyden mixing:
rms(total) = 0.46242E-02 rms(broyden)= 0.45942E-02
rms(prec ) = 0.57004E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1644
4.7428 2.6190 2.2421 1.3558 1.1917 1.1917 1.0820 1.0820 0.7397 0.7397
0.7685 0.7685 0.5567 0.5567 0.3724 0.3724 0.2394 0.3383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.13171366
-Hartree energ DENC = -78103.47932480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89942605
PAW double counting = 82500.23882076 -82103.66386387
entropy T*S EENTRO = 0.14837373
eigenvalues EBANDS = -5196.47829828
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48598177 eV
energy without entropy = -846.63435550 energy(sigma->0) = -846.53543968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.9692922E-03 (-0.1815519E-04)
number of electron 560.0000452 magnetization
augmentation part 41.6720903 magnetization
Broyden mixing:
rms(total) = 0.39930E-02 rms(broyden)= 0.39799E-02
rms(prec ) = 0.47798E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2163
5.5224 2.6840 2.4072 1.5778 1.2400 1.2400 1.0485 1.0485 0.7745 0.7745
0.8480 0.7711 0.7711 0.5401 0.5401 0.2394 0.3723 0.3723 0.3381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.13171366
-Hartree energ DENC = -78104.85188265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89984158
PAW double counting = 82508.25176905 -82111.67889613
entropy T*S EENTRO = 0.14828934
eigenvalues EBANDS = -5195.10495690
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48695106 eV
energy without entropy = -846.63524040 energy(sigma->0) = -846.53638084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2346
total energy-change (2. order) :-0.5523965E-03 (-0.6425502E-05)
number of electron 560.0000452 magnetization
augmentation part 41.6719944 magnetization
Broyden mixing:
rms(total) = 0.21007E-02 rms(broyden)= 0.20879E-02
rms(prec ) = 0.24609E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2804
6.3868 2.7766 2.5579 1.5775 1.2172 1.2172 1.2115 1.2115 1.0828 0.8636
0.8636 0.7716 0.7716 0.6336 0.6336 0.5098 0.2394 0.3725 0.3725 0.3382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.13171366
-Hartree energ DENC = -78105.80672395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90071063
PAW double counting = 82510.77702629 -82114.20579093
entropy T*S EENTRO = 0.14836111
eigenvalues EBANDS = -5194.14997125
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48750345 eV
energy without entropy = -846.63586457 energy(sigma->0) = -846.53695716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2463
total energy-change (2. order) :-0.4280940E-03 (-0.3506594E-05)
number of electron 560.0000452 magnetization
augmentation part 41.6719164 magnetization
Broyden mixing:
rms(total) = 0.10678E-02 rms(broyden)= 0.10530E-02
rms(prec ) = 0.12962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3370
6.9779 2.9670 2.4837 2.1772 1.6974 1.1928 1.1928 1.0587 1.0587 0.9030
0.9030 0.7820 0.7820 0.7349 0.7349 0.5928 0.5166 0.2394 0.3725 0.3725
0.3382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.13171366
-Hartree energ DENC = -78106.51702964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90127765
PAW double counting = 82511.74771445 -82115.17744251
entropy T*S EENTRO = 0.14841127
eigenvalues EBANDS = -5193.43974741
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48793155 eV
energy without entropy = -846.63634282 energy(sigma->0) = -846.53740197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1917188E-03 (-0.1247843E-05)
number of electron 560.0000452 magnetization
augmentation part 41.6720255 magnetization
Broyden mixing:
rms(total) = 0.92673E-03 rms(broyden)= 0.92231E-03
rms(prec ) = 0.11618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3536
7.3734 3.1927 2.5604 2.2176 1.5877 1.2067 1.2067 1.0349 1.0349 1.0636
1.0636 0.7702 0.7702 0.7870 0.7870 0.6751 0.6100 0.5157 0.2394 0.3725
0.3725 0.3382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.13171366
-Hartree energ DENC = -78106.71222246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89944765
PAW double counting = 82510.09883248 -82113.52830395
entropy T*S EENTRO = 0.14836293
eigenvalues EBANDS = -5193.24312457
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48812327 eV
energy without entropy = -846.63648620 energy(sigma->0) = -846.53757758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4861474E-04 (-0.7423858E-06)
number of electron 560.0000452 magnetization
augmentation part 41.6720708 magnetization
Broyden mixing:
rms(total) = 0.72349E-03 rms(broyden)= 0.72288E-03
rms(prec ) = 0.86377E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3425
7.4370 3.1529 2.5680 1.9803 1.9803 1.2585 1.2585 1.0552 1.0552 1.0735
1.0735 0.7685 0.7685 0.7944 0.7944 0.7151 0.7151 0.5885 0.5172 0.2394
0.3725 0.3725 0.3382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.13171366
-Hartree energ DENC = -78106.72638339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89928584
PAW double counting = 82510.22303320 -82113.65237719
entropy T*S EENTRO = 0.14830308
eigenvalues EBANDS = -5193.22891806
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48817188 eV
energy without entropy = -846.63647496 energy(sigma->0) = -846.53760624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1499276E-04 (-0.2465985E-06)
number of electron 560.0000452 magnetization
augmentation part 41.6720652 magnetization
Broyden mixing:
rms(total) = 0.60920E-03 rms(broyden)= 0.60900E-03
rms(prec ) = 0.74697E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3993
7.7194 3.4170 2.6474 2.2330 2.2330 1.3850 1.3850 1.1420 1.1420 1.0770
1.0770 0.8910 0.8910 0.7795 0.7795 0.7990 0.7990 0.7460 0.6018 0.5165
0.2394 0.3725 0.3725 0.3382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.13171366
-Hartree energ DENC = -78106.70157078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89926665
PAW double counting = 82510.23840408 -82113.66760663
entropy T*S EENTRO = 0.14827235
eigenvalues EBANDS = -5193.25383719
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48818688 eV
energy without entropy = -846.63645923 energy(sigma->0) = -846.53761099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) :-0.3128946E-04 (-0.3415780E-06)
number of electron 560.0000452 magnetization
augmentation part 41.6720293 magnetization
Broyden mixing:
rms(total) = 0.19388E-03 rms(broyden)= 0.18593E-03
rms(prec ) = 0.22205E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3941
7.8905 3.5818 2.6464 2.5082 1.7410 1.4640 1.4640 1.1913 1.1913 1.1007
1.1007 0.7788 0.7788 0.9664 0.8700 0.8700 0.7824 0.7824 0.7028 0.6029
0.5165 0.2394 0.3725 0.3725 0.3382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.13171366
-Hartree energ DENC = -78106.70357002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89984043
PAW double counting = 82510.09469665 -82113.52385323
entropy T*S EENTRO = 0.14824254
eigenvalues EBANDS = -5193.25245919
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48821816 eV
energy without entropy = -846.63646071 energy(sigma->0) = -846.53763235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.5616428E-05 (-0.1707973E-06)
number of electron 560.0000452 magnetization
augmentation part 41.6720293 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.13171366
-Hartree energ DENC = -78106.70942560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90010212
PAW double counting = 82509.83597500 -82113.26513155
entropy T*S EENTRO = 0.14824083
eigenvalues EBANDS = -5193.24686923
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48822378 eV
energy without entropy = -846.63646461 energy(sigma->0) = -846.53763739
--------------------------------------------------------------------------------------------------------
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 -90.1032 2 -90.1176 3 -90.1365 4 -89.9186 5 -89.9659
6 -90.1079 7 -90.2591 8 -90.0463 9 -90.0692 10 -89.6468
11 -89.9182 12 -90.2252 13 -90.1054 14 -90.0324 15 -90.2309
16 -90.0764 17 -90.9650 18 -89.9221 19 -90.2084 20 -90.0744
21 -90.2621 22 -90.0209 23 -89.9987 24 -90.5082 25 -89.9232
26 -90.3402 27 -90.0853 28 -91.1032 29 -90.6185 30 -90.4045
31 -90.2021 32 -75.4720 33 -76.0983 34 -75.9909 35 -76.0107
36 -76.4656 37 -75.9562 38 -75.9839 39 -75.6237 40 -75.9872
41 -76.1592 42 -76.0080 43 -75.7375 44 -75.9797 45 -76.2492
46 -75.9537 47 -76.4783 48 -75.4542 49 -75.9365 50 -75.9440
51 -75.8953 52 -76.4524 53 -76.0607 54 -76.0020 55 -76.0986
56 -75.9942 57 -76.1005 58 -76.0039 59 -76.1675 60 -75.9420
61 -75.9082 62 -76.3438 63 -75.4605 64 -76.2743 65 -75.9500
66 -76.7112 67 -76.4974 68 -76.2179 69 -75.9475 70 -76.3953
71 -76.0057 72 -76.2031 73 -75.9993 74 -76.3507 75 -76.0216
76 -76.5071 77 -76.0728 78 -76.1906 79 -75.4579 80 -75.8939
81 -75.9290 82 -76.3913 83 -76.5027 84 -75.9967 85 -75.9787
86 -76.7143 87 -76.0151 88 -76.3205 89 -76.0115 90 -76.2488
91 -75.9519 92 -75.9444 93 -75.9679 94 -75.8216 95 -76.2414
96 -76.2541 97 -76.1540 98 -76.1564 99 -75.7276 100 -75.7381
101 -75.9978 102 -38.9515 103 -40.6955 104 -38.9646 105 -40.6751
106 -38.9334 107 -40.7212 108 -38.9513 109 -40.7285 110 -40.2329
111 -40.2323 112 -40.4340 113 -40.0221 114 -39.8373 115 -40.0707
116 -40.1285 117 -40.0223
E-fermi : -2.3035 XC(G=0): -6.1309 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2046 2.00000
2 -21.6874 2.00000
3 -21.6339 2.00000
4 -21.5275 2.00000
5 -21.4973 2.00000
6 -21.3817 2.00000
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236 -3.4292 2.00000
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239 -3.3871 2.00000
240 -3.3663 2.00000
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242 -3.3222 2.00000
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244 -3.2793 2.00000
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248 -3.1684 2.00000
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250 -3.1491 2.00000
251 -3.1242 2.00000
252 -3.1066 2.00000
253 -3.0793 2.00000
254 -3.0551 2.00000
255 -3.0279 2.00000
256 -3.0040 2.00001
257 -2.9941 2.00001
258 -2.9604 2.00003
259 -2.9593 2.00004
260 -2.9419 2.00006
261 -2.9399 2.00007
262 -2.9016 2.00020
263 -2.8823 2.00033
264 -2.8576 2.00064
265 -2.8523 2.00073
266 -2.7882 2.00324
267 -2.7501 2.00702
268 -2.7300 2.01017
269 -2.6954 2.01819
270 -2.6620 2.02943
271 -2.6588 2.03071
272 -2.5950 2.05898
273 -2.5476 2.07091
274 -2.5373 2.06988
275 -2.5009 2.04741
276 -2.4772 2.01102
277 -2.4565 1.96094
278 -2.4429 1.91769
279 -2.4052 1.74923
280 -2.3937 1.68403
281 2.6895 -0.00000
282 3.1156 0.00000
283 3.6532 0.00000
284 4.0491 0.00000
285 4.3729 0.00000
286 4.3946 0.00000
287 4.5017 0.00000
288 4.5795 0.00000
289 4.6729 0.00000
290 4.8457 0.00000
291 4.9667 0.00000
292 5.0624 0.00000
293 5.1073 0.00000
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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 57524.81348 57551.07676-68977.94730 14.01363 291.59354 -176.53202
Hartree 67640.39849 67310.03280-56843.57399 31.89525 287.35051 -65.23213
E(xc) -2611.24034 -2609.33848 -2610.92206 0.83447 -0.12178 -0.42398
Local ************************117932.12471 -21.57829 -581.88102 200.11604
n-local -802.68022 -794.95914 -778.10299 -8.95770 -1.01085 -3.16062
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Kinetic 10561.95373 10464.48849 10424.95092 -8.37357 3.87440 44.47669
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -15.2800620 -25.3431371 -41.1997482 7.4249071 0.1411548 2.1829650
in kB -11.0053368 -18.2531825 -29.6737740 5.3477272 0.1016656 1.5722623
external PRESSURE = -19.6440978 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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-----------------------------------------------------------------------------------------------
-.914E+02 -.799E+02 0.509E+02 -.853E-13 0.711E-13 -.574E-11 0.915E+02 0.799E+02 -.507E+02 0.894E-03 -.568E-02 -.121E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.042478 0.026758 0.023411
3.58959 1.21708 7.20073 -0.064220 -0.051427 0.024050
2.95590 0.87703 14.28210 0.021839 -0.093274 -0.111164
0.92656 3.88259 3.51145 -0.026276 -0.002566 0.084609
0.85831 3.73111 10.84176 -0.206718 0.309489 -0.654283
3.37277 3.62283 5.36114 0.017704 0.009507 0.071549
3.32917 3.41405 12.57800 -0.079277 -0.062674 0.147169
1.20356 6.15965 8.95365 -0.046967 -0.137272 0.102557
3.64701 6.09212 7.18926 0.029637 0.016651 0.110970
3.08017 5.82150 14.38126 -0.095141 -0.078205 0.087909
1.05408 8.74028 3.43899 0.014575 0.000797 0.094347
0.80825 8.54511 10.86511 0.203837 -0.065422 -0.058991
3.45220 8.50379 5.35799 -0.002475 -0.043357 0.092318
3.31289 8.20195 12.61917 -0.015751 0.117237 -0.023666
6.03615 1.69686 9.06506 0.067929 -0.098560 -0.227272
8.42030 0.97298 7.22532 0.072417 -0.000058 -0.003094
7.89824 1.20532 14.46465 0.039231 -0.014227 0.012404
5.76205 3.60490 3.48479 0.012057 0.021005 0.080829
5.79472 4.14746 10.80471 -0.163580 0.887726 -0.308817
8.20043 3.39586 5.38124 0.033847 -0.001478 0.098473
8.11444 3.44892 12.56078 -0.040754 -0.015074 0.009672
6.10805 6.62384 9.02796 -0.048864 -0.061937 0.105104
8.48264 5.90085 7.15209 -0.006002 0.032457 0.088152
7.92185 6.41615 15.31588 -0.081524 -0.059529 -0.025030
5.83325 8.48218 3.46283 0.000130 0.014458 0.088006
5.69748 9.02149 10.85720 0.344662 -0.666188 0.517335
8.29882 8.29484 5.30974 0.011088 -0.015945 0.128290
8.13383 8.33964 12.78115 0.002840 0.079999 -0.071255
9.38963 3.79005 15.24360 -0.033848 -0.066551 0.043745
5.27093 2.17268 15.29428 -0.003595 0.014800 0.031341
5.93065 4.82400 16.88658 -0.019714 0.024515 -0.017549
0.64439 0.17696 2.42622 -0.011152 -0.009269 -0.033558
0.74100 0.30869 10.27768 -0.115155 0.016217 -0.089729
2.88448 2.37469 6.29324 -0.004807 0.040914 -0.020388
2.96624 1.84193 12.95383 0.013782 0.024649 -0.035837
1.45151 2.64674 2.52576 0.006089 0.007164 -0.042159
1.46876 2.72366 9.72716 -0.024176 -0.084109 -0.035392
4.02164 4.79926 6.28100 0.009526 -0.110220 -0.059648
3.44422 4.30615 13.93822 -0.023044 0.052177 0.022805
4.47974 3.03892 4.31776 0.055576 -0.021957 -0.050793
4.31661 3.68215 11.26569 -0.450978 -0.654418 1.217990
2.11706 4.27240 4.55941 -0.071295 0.018347 -0.054410
1.87594 3.96054 12.04939 0.002252 -0.013700 -0.019168
2.55190 0.71329 8.35220 0.039808 0.001525 -0.026346
1.46478 0.72188 14.92655 0.012079 -0.011143 -0.006059
0.08341 1.43866 7.87971 -0.019471 0.027236 -0.036802
8.73438 2.25574 15.42173 0.021399 0.105363 -0.013502
0.44175 5.09899 2.57529 0.004478 -0.002606 -0.019748
0.63773 5.16482 10.10864 -0.232445 0.109849 -0.332311
2.95125 7.26048 6.28911 -0.023581 0.083365 -0.068657
3.63239 6.71185 13.13040 -0.031048 -0.033103 -0.090789
1.56248 7.45987 2.50371 0.002099 -0.013212 -0.034463
1.35048 7.61258 9.66019 -0.028942 0.088523 0.055291
4.05657 9.69745 6.29069 0.017325 -0.061889 -0.042666
3.63852 9.20849 13.85719 -0.056890 0.041394 0.047076
4.59099 7.91576 4.35308 0.061601 0.007852 -0.044203
4.23281 8.50859 11.33557 0.379793 0.240714 -0.498203
2.22236 9.13945 4.50719 -0.068689 0.020613 -0.056448
1.76409 8.45176 12.17968 0.012888 0.044136 0.018402
2.64685 5.65476 8.40204 0.024256 0.019749 -0.053518
0.22681 6.28753 7.66557 0.006625 0.043712 -0.052594
9.01931 5.28174 15.89432 0.136357 0.008228 -0.029282
5.38392 9.65427 2.45359 0.028086 -0.019341 -0.029456
5.55520 0.81078 10.34841 0.080198 -0.038550 0.243476
7.91224 1.92803 6.01403 -0.024484 0.063709 -0.028414
7.61139 1.95914 13.03195 -0.021405 0.016015 0.006764
6.28554 2.33641 2.54176 -0.007047 -0.006340 -0.033968
6.36658 3.19261 9.61539 0.055799 -0.043427 0.205847
8.51294 4.36385 6.64820 -0.007384 -0.108815 -0.088965
8.93137 4.18811 13.73057 -0.007657 0.041033 0.019577
9.44878 3.23774 4.36018 0.093888 -0.017119 -0.078177
9.16950 3.21020 11.41731 1.142949 -0.309002 -1.797081
6.92645 3.97821 4.56292 -0.072273 0.021484 -0.051962
6.82775 4.26156 12.05742 0.011481 -0.000300 0.005839
7.34095 0.97883 8.43504 -0.103989 0.033986 0.069103
6.48791 1.02747 15.29855 0.073827 -0.137864 -0.013595
4.89956 1.84076 7.92183 0.040042 0.017476 0.055810
3.83241 1.45938 15.53768 -0.112885 -0.003762 0.013564
5.34721 4.79373 2.48188 0.013490 0.008647 -0.047994
5.67529 5.67096 10.26805 -0.194017 0.016886 -0.309674
7.99725 6.80777 5.89551 -0.019735 0.074631 -0.068916
8.02559 7.00369 13.75915 0.012694 0.011218 -0.027947
6.32564 7.19929 2.52386 0.009160 0.001097 -0.031218
6.26555 8.12359 9.63228 -0.016651 0.113267 -0.059687
8.61515 9.23336 6.60173 0.005286 -0.073581 -0.061505
8.59172 9.53720 13.92682 -0.042482 0.016877 0.009162
9.54610 8.16156 4.28925 0.094740 -0.005589 -0.074767
9.07397 8.10290 11.39116 -0.997557 0.230119 2.055660
7.02883 8.89158 4.49465 -0.086783 0.052616 -0.077668
6.70031 8.84998 12.16918 0.065477 -0.022299 0.049655
7.51065 6.08997 8.43386 -0.004778 -0.016514 -0.025313
6.49454 5.66126 15.57263 -0.021868 -0.016162 0.043781
5.01577 6.66898 7.83504 -0.032675 0.013974 -0.079997
3.91553 5.99632 15.76384 -0.047844 0.054430 -0.049742
5.39466 3.36255 16.36888 0.085586 0.122821 0.125310
5.28242 2.69783 13.73015 -0.054838 0.054204 -0.051944
8.12376 7.63679 16.39171 0.061168 0.090596 0.070287
1.17259 3.57678 15.74945 0.034721 0.003441 0.005148
1.53638 6.32605 14.59588 -0.003917 -0.035289 -0.022380
7.18085 4.40459 17.89462 0.121027 -0.039475 0.030864
4.90442 5.64184 17.91856 0.320880 -0.187637 0.399011
0.95210 1.12076 2.52247 -0.001206 -0.003850 0.005052
1.89314 2.93082 1.70904 0.006553 -0.012201 0.018470
0.88183 5.99330 2.57623 -0.000835 -0.007799 0.010470
1.99364 7.70856 1.66965 0.000875 -0.009800 0.033908
5.71907 0.84666 2.54068 0.000839 -0.013300 -0.012686
6.66177 2.60193 1.68657 0.001300 -0.006368 0.023361
5.72170 5.71592 2.54705 0.005241 -0.006588 0.007816
6.71525 7.45201 1.67072 0.007383 -0.012656 0.030276
5.96690 2.24898 13.18423 0.005196 0.023948 0.004750
0.79091 0.16215 14.49283 -0.025908 0.004419 0.003954
7.50529 8.38189 16.30472 0.034831 0.041418 0.048686
1.43062 2.63069 15.77766 -0.013200 0.056413 -0.000589
1.05993 6.01617 15.39130 0.020383 0.027190 -0.068451
7.89706 5.05479 17.97909 0.081164 -0.035019 -0.012729
5.23599 5.57643 18.84037 -0.112004 -0.015542 -0.401412
3.60485 6.49450 16.53465 -0.019713 -0.015476 -0.045375
-----------------------------------------------------------------------------------
total drift: 0.049810 -0.014567 0.081691
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4882237809 eV
energy without entropy= -846.6364646134 energy(sigma->0) = -846.53763739
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.984 0.501 2.116
4 0.627 0.982 0.504 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.607 0.932 0.476 2.015
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.993 0.508 2.132
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.628 1.001 0.530 2.159
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.473 2.041
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.937 0.462 2.017
25 0.629 0.983 0.501 2.112
26 0.615 0.967 0.503 2.085
27 0.617 0.981 0.519 2.116
28 0.597 0.882 0.424 1.903
29 0.622 0.953 0.472 2.047
30 0.625 0.975 0.496 2.096
31 0.616 0.934 0.458 2.009
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.973 0.006 4.215
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 2.999 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.980 0.005 4.219
42 1.234 2.991 0.005 4.230
43 1.238 3.003 0.006 4.248
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.237 2.959 0.006 4.202
48 1.239 2.972 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 2.994 0.006 4.239
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 2.984 0.007 4.232
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.234 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 2.953 0.006 4.200
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 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.955 0.007 4.202
77 1.231 3.006 0.005 4.241
78 1.243 2.975 0.007 4.225
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.963 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 1.233 2.946 0.005 4.184
87 1.229 3.008 0.004 4.242
88 1.238 2.953 0.005 4.197
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.239 2.971 0.006 4.216
93 1.230 3.008 0.005 4.243
94 1.240 2.985 0.010 4.235
95 1.228 3.001 0.004 4.233
96 1.246 2.979 0.011 4.235
97 1.244 2.955 0.011 4.210
98 1.246 2.956 0.011 4.213
99 1.244 2.959 0.010 4.214
100 1.245 2.952 0.011 4.208
101 1.249 2.936 0.011 4.196
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 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.153 0.006 0.000 0.160
116 0.152 0.005 0.000 0.158
117 0.151 0.006 0.000 0.158
--------------------------------------------------
tot 108.13 239.30 16.11 363.55
total amount of memory used by VASP MPI-rank0 426151. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12085. 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): 1066.783
User time (sec): 853.136
System time (sec): 213.647
Elapsed time (sec): 1067.465
Maximum memory used (kb): 946532.
Average memory used (kb): N/A
Minor page faults: 332366
Major page faults: 0
Voluntary context switches: 25648