iterations/neb0_image08_iter84_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 2025.07.02 05:02:35
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 0.302 0.089 0.609- 55 1.63 45 1.63 35 1.64 78 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 1.59 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 0.349 0.537- 39 1.63 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 0.314 0.597 0.613- 39 1.62 94 1.62 99 1.63 51 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 0.339 0.843 0.538- 57 1.61 51 1.61 59 1.63 55 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 0.810 0.125 0.618- 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 1.58 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 0.814 0.661 0.654- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.857 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.964 0.391 0.651- 98 1.63 70 1.63 62 1.67 47 1.68
30 0.540 0.224 0.653- 95 1.61 78 1.63 96 1.65 76 1.67
31 0.612 0.495 0.721- 95 1.64 92 1.66 101 1.66 100 1.66
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 0.187 0.552- 3 1.64 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 0.351 0.441 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 1.67
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.406 0.514- 5 1.59 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.149 0.073 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.234 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 0.369 0.687 0.559- 14 1.61 10 1.64
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 1.63 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 0.871 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 0.928 0.545 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 0.780 0.202 0.557- 21 1.64 17 1.64
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.916 0.431 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 1.58 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.438 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.664 0.105 0.653- 17 1.65 30 1.67
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.391 0.152 0.663- 30 1.63 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 0.720 0.588- 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 0.881 0.980 0.595- 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 1.70
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.909 0.519- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.668 0.584 0.666- 24 1.63 31 1.66
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.616 0.672- 117 0.96 10 1.62
95 0.556 0.345 0.699- 30 1.61 31 1.64
96 0.540 0.278 0.586- 110 0.98 30 1.65
97 0.837 0.786 0.700- 112 0.97 24 1.64
98 0.121 0.369 0.672- 113 0.98 29 1.63
99 0.156 0.649 0.622- 114 0.98 10 1.63
100 0.742 0.453 0.764- 115 0.97 31 1.66
101 0.504 0.574 0.765- 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 0.611 0.234 0.563- 96 0.98
111 0.079 0.016 0.619- 45 0.98
112 0.774 0.863 0.698- 97 0.97
113 0.148 0.273 0.674- 98 0.98
114 0.107 0.618 0.656- 99 0.98
115 0.816 0.520 0.766- 100 0.97
116 0.539 0.571 0.804- 101 0.97
117 0.368 0.662 0.705- 94 0.96
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.302326500 0.089216310 0.609133400
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341544870 0.348825600 0.537020820
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.313810020 0.596729740 0.613320910
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.339290980 0.842502150 0.538494440
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.809618320 0.124914130 0.617899670
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832689700 0.354381780 0.536175600
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.813774560 0.661006190 0.654066490
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834836510 0.856811590 0.545572420
0.963522730 0.390535990 0.650792610
0.539515370 0.223546230 0.653162520
0.611982020 0.494599980 0.721316510
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.304372730 0.187184080 0.552117740
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.350783080 0.440786220 0.595042330
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192774490 0.405589990 0.514214850
0.261885800 0.073200270 0.356510000
0.149374310 0.073470930 0.636736000
0.008559350 0.147641230 0.336342060
0.895692770 0.233502210 0.658496700
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.368532090 0.687140420 0.558814840
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373056170 0.943870230 0.592054460
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.180687640 0.871091440 0.519940120
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.927527940 0.544710150 0.678152720
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.779629200 0.202437060 0.556805210
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.915787170 0.431040640 0.586181840
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700791840 0.437717600 0.514599100
0.753356380 0.100451130 0.360046030
0.664359590 0.105491400 0.653089800
0.502812360 0.188906410 0.338139770
0.390527470 0.152226610 0.662829800
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.823844270 0.720077130 0.587514980
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.880684030 0.980142870 0.594708970
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687834050 0.908524420 0.519443220
0.770772090 0.624976230 0.359995680
0.667570530 0.584034190 0.665856750
0.514737690 0.684396840 0.334435130
0.401731280 0.616408080 0.671606200
0.556069490 0.345040790 0.699172630
0.539962020 0.278292100 0.586441880
0.837489990 0.786042120 0.699993100
0.120561280 0.369178080 0.672407260
0.155869700 0.648916810 0.622246840
0.741711080 0.453060930 0.764144380
0.504043960 0.573961030 0.765201990
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
0.611295460 0.233764450 0.563200380
0.079262150 0.016326840 0.618657970
0.774224560 0.862916980 0.697856030
0.148137850 0.272559770 0.673740650
0.107424980 0.618405860 0.656454400
0.815549620 0.520160290 0.766404680
0.538648290 0.570956270 0.804036290
0.368067300 0.661954160 0.705285950
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
0.30232650 0.08921631 0.60913340
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34154487 0.34882560 0.53702082
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31381002 0.59672974 0.61332091
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.33929098 0.84250215 0.53849444
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.80961832 0.12491413 0.61789967
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83268970 0.35438178 0.53617560
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81377456 0.66100619 0.65406649
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83483651 0.85681159 0.54557242
0.96352273 0.39053599 0.65079261
0.53951537 0.22354623 0.65316252
0.61198202 0.49459998 0.72131651
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30437273 0.18718408 0.55211774
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35078308 0.44078622 0.59504233
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19277449 0.40558999 0.51421485
0.26188580 0.07320027 0.35651000
0.14937431 0.07347093 0.63673600
0.00855935 0.14764123 0.33634206
0.89569277 0.23350221 0.65849670
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.36853209 0.68714042 0.55881484
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37305617 0.94387023 0.59205446
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18068764 0.87109144 0.51994012
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92752794 0.54471015 0.67815272
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.77962920 0.20243706 0.55680521
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91578717 0.43104064 0.58618184
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70079184 0.43771760 0.51459910
0.75335638 0.10045113 0.36004603
0.66435959 0.10549140 0.65308980
0.50281236 0.18890641 0.33813977
0.39052747 0.15222661 0.66282980
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82384427 0.72007713 0.58751498
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88068403 0.98014287 0.59470897
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68783405 0.90852442 0.51944322
0.77077209 0.62497623 0.35999568
0.66757053 0.58403419 0.66585675
0.51473769 0.68439684 0.33443513
0.40173128 0.61640808 0.67160620
0.55606949 0.34504079 0.69917263
0.53996202 0.27829210 0.58644188
0.83748999 0.78604212 0.69999310
0.12056128 0.36917808 0.67240726
0.15586970 0.64891681 0.62224684
0.74171108 0.45306093 0.76414438
0.50404396 0.57396103 0.76520199
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
0.61129546 0.23376445 0.56320038
0.07926215 0.01632684 0.61865797
0.77422456 0.86291698 0.69785603
0.14813785 0.27255977 0.67374065
0.10742498 0.61840586 0.65645440
0.81554962 0.52016029 0.76640468
0.53864829 0.57095627 0.80403629
0.36806730 0.66195416 0.70528595
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.94596616 0.86935227 14.27058237
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32812251 3.39906827 12.58115192
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.05786525 5.81472554 14.36868602
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.30615988 8.20961055 12.61567542
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.88917999 1.21720326 14.47595574
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11399490 3.45320947 12.56135038
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92967972 6.44105584 15.32326043
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13491410 8.34904631 12.78149607
9.38887381 3.80550766 15.24656101
5.25721041 2.17830600 15.30208251
5.96334864 4.81954048 16.89877237
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96590528 1.82398157 12.93483774
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.41814258 4.29516198 13.94046129
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87845632 3.95219865 12.04686096
2.55189904 0.71328685 8.35220220
1.45555108 0.71592425 14.91724725
0.08340505 1.43866339 7.87971415
8.72791697 2.27532025 15.42704997
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.59109462 6.69571614 13.09173525
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63517870 9.19737356 13.87046243
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76067818 8.48819374 12.18099075
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.03812906 5.30783001 15.88754492
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.59695641 1.97261149 13.04465428
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92372324 4.20019793 13.73288057
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82873994 4.26526036 12.05586304
7.34094564 0.97882796 8.43504318
6.47373244 1.02794196 15.30037885
4.89956454 1.84076451 7.92183033
3.80542464 1.48334480 15.52856445
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.02780220 7.01666198 13.76411295
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.58166701 9.55082577 13.93265144
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70247509 8.85295268 12.16934954
7.51064989 6.08996838 8.43386359
6.50502087 5.69101604 15.59947886
5.01576877 6.66898182 7.83503921
3.91459815 6.00647758 15.73417514
5.41851905 3.36218787 16.37999264
5.26156271 2.71176728 13.73897270
8.16077046 7.65944595 16.39921435
1.17478769 3.59738935 15.75294212
1.51884424 6.32325305 14.57779985
7.22747011 4.41477068 17.90213001
4.91156564 5.59285994 17.92690736
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
5.95665858 2.27787561 13.19447828
0.77235575 0.15909395 14.49372095
7.54429186 8.40853919 16.34914776
1.44350261 2.65590962 15.78418035
1.04678338 6.02594459 15.37920362
7.94697647 5.06860832 17.95508359
5.24876131 5.56358060 18.83670491
3.58656555 6.45029316 16.52321355
--------------------------------------------------------------------------------------------------------
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 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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) : 0.4236589E+04 (-0.2386324E+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 = 46079.74111077
-Hartree energ DENC = -76185.83176165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95708477
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00720349
eigenvalues EBANDS = -1930.33050451
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.58864230 eV
energy without entropy = 4236.59584579 energy(sigma->0) = 4236.59104346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3378
total energy-change (2. order) :-0.4666659E+04 (-0.4567997E+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 = 46079.74111077
-Hartree energ DENC = -76185.83176165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95708477
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01162369
eigenvalues EBANDS = -6597.00879652
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.07082254 eV
energy without entropy = -430.08244623 energy(sigma->0) = -430.07469710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129475E+03 (-0.5107920E+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 = 46079.74111077
-Hartree energ DENC = -76185.83176165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95708477
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17687412
eigenvalues EBANDS = -7110.12154366
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.01831924 eV
energy without entropy = -943.19519337 energy(sigma->0) = -943.07727728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1216970E+02 (-0.1212493E+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 = 46079.74111077
-Hartree energ DENC = -76185.83176165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95708477
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18151781
eigenvalues EBANDS = -7122.29588257
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.18801446 eV
energy without entropy = -955.36953227 energy(sigma->0) = -955.24852040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3993017E+00 (-0.3987806E+00)
number of electron 560.0000343 magnetization
augmentation part 51.8879637 magnetization
Broyden mixing:
rms(total) = 0.81246E+01 rms(broyden)= 0.81190E+01
rms(prec ) = 0.84375E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.74111077
-Hartree energ DENC = -76185.83176165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95708477
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18114534
eigenvalues EBANDS = -7122.69481179
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.58731616 eV
energy without entropy = -955.76846149 energy(sigma->0) = -955.64769793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.1079732E+03 (-0.4715491E+02)
number of electron 560.0000283 magnetization
augmentation part 42.2497847 magnetization
Broyden mixing:
rms(total) = 0.37642E+01 rms(broyden)= 0.37619E+01
rms(prec ) = 0.37979E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1328
1.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.74111077
-Hartree energ DENC = -77513.22927755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.80658945
PAW double counting = 45890.31494294 -45493.68566055
entropy T*S EENTRO = 0.06646106
eigenvalues EBANDS = -5747.34543384
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.61409672 eV
energy without entropy = -847.68055778 energy(sigma->0) = -847.63625041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6118173E+00 (-0.1490033E+01)
number of electron 560.0000283 magnetization
augmentation part 41.5642232 magnetization
Broyden mixing:
rms(total) = 0.14803E+01 rms(broyden)= 0.14800E+01
rms(prec ) = 0.15099E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2863
1.2863 1.2863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.74111077
-Hartree energ DENC = -77731.14688443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.95542190
PAW double counting = 65474.29737985 -65077.34624056
entropy T*S EENTRO = 0.09692486
eigenvalues EBANDS = -5540.31716278
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00227941 eV
energy without entropy = -847.09920426 energy(sigma->0) = -847.03458769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3240668E+00 (-0.1778013E+00)
number of electron 560.0000286 magnetization
augmentation part 41.7844992 magnetization
Broyden mixing:
rms(total) = 0.60240E+00 rms(broyden)= 0.60232E+00
rms(prec ) = 0.62167E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4902
1.0767 1.0767 2.3171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.74111077
-Hartree energ DENC = -77844.97340596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.01135708
PAW double counting = 75894.80253579 -75497.87533114
entropy T*S EENTRO = 0.04456154
eigenvalues EBANDS = -5430.14621169
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67821262 eV
energy without entropy = -846.72277417 energy(sigma->0) = -846.69306647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) : 0.9507397E-01 (-0.8087686E-01)
number of electron 560.0000285 magnetization
augmentation part 41.7055637 magnetization
Broyden mixing:
rms(total) = 0.15019E+00 rms(broyden)= 0.14991E+00
rms(prec ) = 0.16707E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3887
2.4680 1.1263 1.1263 0.8342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.74111077
-Hartree energ DENC = -77964.52243323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.15751106
PAW double counting = 82710.39696731 -82314.03237002
entropy T*S EENTRO = 0.08331907
eigenvalues EBANDS = -5315.12441460
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58313865 eV
energy without entropy = -846.66645772 energy(sigma->0) = -846.61091167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3570
total energy-change (2. order) : 0.4239808E-01 (-0.1949565E-01)
number of electron 560.0000287 magnetization
augmentation part 41.6773450 magnetization
Broyden mixing:
rms(total) = 0.13394E+00 rms(broyden)= 0.13349E+00
rms(prec ) = 0.14961E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2418
2.5286 1.1442 1.1442 0.6959 0.6959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.74111077
-Hartree energ DENC = -77989.83593757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.11284148
PAW double counting = 83107.53116807 -82711.17794024
entropy T*S EENTRO = 0.13065889
eigenvalues EBANDS = -5290.75981297
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54074057 eV
energy without entropy = -846.67139947 energy(sigma->0) = -846.58429354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.3664748E-02 (-0.1587340E-01)
number of electron 560.0000284 magnetization
augmentation part 41.6767038 magnetization
Broyden mixing:
rms(total) = 0.90880E-01 rms(broyden)= 0.90190E-01
rms(prec ) = 0.11141E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2244
2.5507 1.5155 1.0279 0.9173 0.9173 0.4175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.74111077
-Hartree energ DENC = -78003.32896209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33197712
PAW double counting = 83152.46548225 -82756.08667209
entropy T*S EENTRO = 0.13143810
eigenvalues EBANDS = -5277.50862089
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53707583 eV
energy without entropy = -846.66851393 energy(sigma->0) = -846.58088853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) : 0.1017532E-01 (-0.1147989E-01)
number of electron 560.0000285 magnetization
augmentation part 41.6765765 magnetization
Broyden mixing:
rms(total) = 0.95833E-01 rms(broyden)= 0.95197E-01
rms(prec ) = 0.11259E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0785
2.5569 1.4517 1.0475 0.8288 0.8288 0.5473 0.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.74111077
-Hartree energ DENC = -78014.73887902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50876518
PAW double counting = 82851.04148067 -82454.59387620
entropy T*S EENTRO = 0.13594257
eigenvalues EBANDS = -5266.33861546
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52690050 eV
energy without entropy = -846.66284308 energy(sigma->0) = -846.57221469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) : 0.1054729E-01 (-0.5605863E-02)
number of electron 560.0000284 magnetization
augmentation part 41.6721168 magnetization
Broyden mixing:
rms(total) = 0.40733E-01 rms(broyden)= 0.40281E-01
rms(prec ) = 0.51437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1033
2.5504 1.9427 0.9322 0.9322 0.7205 0.7205 0.7276 0.3007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.74111077
-Hartree energ DENC = -78019.48416510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54363627
PAW double counting = 82849.32843459 -82452.87769672
entropy T*S EENTRO = 0.14185966
eigenvalues EBANDS = -5261.62670369
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51635321 eV
energy without entropy = -846.65821287 energy(sigma->0) = -846.56363977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.3009152E-02 (-0.1683072E-02)
number of electron 560.0000285 magnetization
augmentation part 41.6738213 magnetization
Broyden mixing:
rms(total) = 0.35190E-01 rms(broyden)= 0.35013E-01
rms(prec ) = 0.46921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1087
2.5313 2.2726 1.0009 1.0009 0.8917 0.8917 0.5571 0.5571 0.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.74111077
-Hartree energ DENC = -78033.57051816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64839700
PAW double counting = 82569.17405969 -82172.65564568
entropy T*S EENTRO = 0.14457171
eigenvalues EBANDS = -5247.71249038
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51334406 eV
energy without entropy = -846.65791577 energy(sigma->0) = -846.56153463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) : 0.2050145E-02 (-0.9613809E-03)
number of electron 560.0000285 magnetization
augmentation part 41.6724186 magnetization
Broyden mixing:
rms(total) = 0.22429E-01 rms(broyden)= 0.22351E-01
rms(prec ) = 0.31981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0944
2.5658 2.4811 1.0655 1.0655 0.8588 0.7964 0.7964 0.5170 0.5170 0.2803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.74111077
-Hartree energ DENC = -78044.08132450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71164337
PAW double counting = 82453.95152382 -82057.40351077
entropy T*S EENTRO = 0.14656165
eigenvalues EBANDS = -5237.29446925
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51129392 eV
energy without entropy = -846.65785556 energy(sigma->0) = -846.56014780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.1707991E-04 (-0.4671396E-03)
number of electron 560.0000285 magnetization
augmentation part 41.6734893 magnetization
Broyden mixing:
rms(total) = 0.16319E-01 rms(broyden)= 0.16203E-01
rms(prec ) = 0.23578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1001
2.6730 2.5934 1.0450 1.0450 1.0833 1.0833 0.6218 0.6218 0.6148 0.4409
0.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.74111077
-Hartree energ DENC = -78053.01786767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75319998
PAW double counting = 82398.66144686 -82002.09312507
entropy T*S EENTRO = 0.14757412
eigenvalues EBANDS = -5228.42078683
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51127684 eV
energy without entropy = -846.65885096 energy(sigma->0) = -846.56046821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) :-0.1307080E-02 (-0.3302553E-03)
number of electron 560.0000285 magnetization
augmentation part 41.6732002 magnetization
Broyden mixing:
rms(total) = 0.18998E-01 rms(broyden)= 0.18912E-01
rms(prec ) = 0.26580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0799
2.8116 2.4942 1.1957 1.1957 1.0496 1.0496 0.9037 0.5732 0.5732 0.4688
0.2820 0.3614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.74111077
-Hartree energ DENC = -78060.52173458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78306143
PAW double counting = 82375.79866082 -81979.21893556
entropy T*S EENTRO = 0.14929793
eigenvalues EBANDS = -5220.96121571
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51258392 eV
energy without entropy = -846.66188185 energy(sigma->0) = -846.56234990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.1633083E-02 (-0.3774908E-03)
number of electron 560.0000285 magnetization
augmentation part 41.6737084 magnetization
Broyden mixing:
rms(total) = 0.16519E-01 rms(broyden)= 0.16380E-01
rms(prec ) = 0.21329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1070
3.0662 2.5652 1.7578 1.0983 1.0983 1.0854 0.8090 0.8090 0.5469 0.5469
0.4233 0.2854 0.2999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.74111077
-Hartree energ DENC = -78067.18171594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80729712
PAW double counting = 82399.65033100 -82003.06721889
entropy T*S EENTRO = 0.14868802
eigenvalues EBANDS = -5214.32988007
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51421700 eV
energy without entropy = -846.66290502 energy(sigma->0) = -846.56377968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3132804E-02 (-0.3030907E-03)
number of electron 560.0000285 magnetization
augmentation part 41.6729553 magnetization
Broyden mixing:
rms(total) = 0.79954E-02 rms(broyden)= 0.78672E-02
rms(prec ) = 0.10515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1421
3.5174 2.5999 1.9947 1.0954 1.0954 1.0451 0.9367 0.9367 0.5873 0.5873
0.5990 0.4394 0.2777 0.2777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.74111077
-Hartree energ DENC = -78076.17997818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83522884
PAW double counting = 82412.49707015 -82015.91017930
entropy T*S EENTRO = 0.15041012
eigenvalues EBANDS = -5205.36818320
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51734980 eV
energy without entropy = -846.66775992 energy(sigma->0) = -846.56748651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2648449E-02 (-0.8530701E-04)
number of electron 560.0000285 magnetization
augmentation part 41.6721534 magnetization
Broyden mixing:
rms(total) = 0.55974E-02 rms(broyden)= 0.55852E-02
rms(prec ) = 0.73500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2214
4.4579 2.5988 2.2220 1.2682 1.2682 1.0896 0.9204 0.9204 0.7081 0.7081
0.5835 0.5835 0.4337 0.2790 0.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.74111077
-Hartree energ DENC = -78081.47082896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85203483
PAW double counting = 82421.31387411 -82024.72795712
entropy T*S EENTRO = 0.15100708
eigenvalues EBANDS = -5200.09640995
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51999825 eV
energy without entropy = -846.67100533 energy(sigma->0) = -846.57033395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2615967E-02 (-0.3799646E-04)
number of electron 560.0000285 magnetization
augmentation part 41.6719770 magnetization
Broyden mixing:
rms(total) = 0.27682E-02 rms(broyden)= 0.27564E-02
rms(prec ) = 0.36073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2819
5.3960 2.6476 2.1597 1.6638 1.1148 1.1148 1.0070 1.0070 0.8124 0.8124
0.5817 0.5817 0.6173 0.4355 0.2789 0.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.74111077
-Hartree energ DENC = -78085.86169435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86067194
PAW double counting = 82442.06073757 -82045.47761938
entropy T*S EENTRO = 0.15117577
eigenvalues EBANDS = -5195.71416753
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52261422 eV
energy without entropy = -846.67379000 energy(sigma->0) = -846.57300615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.9592297E-03 (-0.1164840E-04)
number of electron 560.0000285 magnetization
augmentation part 41.6717346 magnetization
Broyden mixing:
rms(total) = 0.21062E-02 rms(broyden)= 0.20984E-02
rms(prec ) = 0.26144E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
5.6758 2.6819 2.3580 1.6002 1.0991 1.0991 0.9952 0.9952 0.8806 0.8806
0.5824 0.5824 0.6766 0.5893 0.4344 0.2789 0.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.74111077
-Hartree energ DENC = -78087.29410035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86222840
PAW double counting = 82443.35510378 -82046.77323184
entropy T*S EENTRO = 0.15109094
eigenvalues EBANDS = -5194.28294613
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52357345 eV
energy without entropy = -846.67466439 energy(sigma->0) = -846.57393710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2175
total energy-change (2. order) :-0.4847118E-03 (-0.3312607E-05)
number of electron 560.0000285 magnetization
augmentation part 41.6718479 magnetization
Broyden mixing:
rms(total) = 0.17331E-02 rms(broyden)= 0.17276E-02
rms(prec ) = 0.21537E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3216
6.0746 2.7994 2.4914 1.8363 1.1596 1.1596 1.0202 1.0202 1.0098 0.8177
0.8177 0.5855 0.5855 0.7497 0.6690 0.4351 0.2789 0.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.74111077
-Hartree energ DENC = -78087.68009568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85985280
PAW double counting = 82449.80421431 -82053.22377400
entropy T*S EENTRO = 0.15091813
eigenvalues EBANDS = -5193.89345548
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52405816 eV
energy without entropy = -846.67497629 energy(sigma->0) = -846.57436421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2391
total energy-change (2. order) :-0.4639238E-03 (-0.3058485E-05)
number of electron 560.0000285 magnetization
augmentation part 41.6719673 magnetization
Broyden mixing:
rms(total) = 0.92208E-03 rms(broyden)= 0.91982E-03
rms(prec ) = 0.11731E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3629
6.8027 2.8525 2.5509 2.0162 1.1166 1.1166 1.1726 1.1726 1.1720 0.8768
0.8768 0.5863 0.5863 0.7078 0.6476 0.6476 0.4350 0.2789 0.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.74111077
-Hartree energ DENC = -78088.05982578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85801326
PAW double counting = 82452.14270053 -82055.56325518
entropy T*S EENTRO = 0.15085055
eigenvalues EBANDS = -5193.51128723
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52452209 eV
energy without entropy = -846.67537263 energy(sigma->0) = -846.57480560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2121056E-03 (-0.1320408E-05)
number of electron 560.0000285 magnetization
augmentation part 41.6719484 magnetization
Broyden mixing:
rms(total) = 0.65694E-03 rms(broyden)= 0.65445E-03
rms(prec ) = 0.81399E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3940
7.1467 3.1919 2.5758 1.9451 1.9451 1.0569 1.0569 1.1128 1.1128 0.8878
0.8878 0.7863 0.7255 0.7255 0.5857 0.5857 0.5594 0.4350 0.2789 0.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.74111077
-Hartree energ DENC = -78088.27045674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85802748
PAW double counting = 82450.74363487 -82054.16427660
entropy T*S EENTRO = 0.15077673
eigenvalues EBANDS = -5193.30072170
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52473419 eV
energy without entropy = -846.67551092 energy(sigma->0) = -846.57499310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1277344E-03 (-0.8529399E-06)
number of electron 560.0000285 magnetization
augmentation part 41.6719547 magnetization
Broyden mixing:
rms(total) = 0.49557E-03 rms(broyden)= 0.49328E-03
rms(prec ) = 0.63857E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4145
7.5373 3.2878 2.6400 2.3000 1.7918 1.0569 1.0569 1.0742 1.0742 1.1049
1.1049 0.8325 0.8325 0.5865 0.5865 0.6509 0.6509 0.5438 0.4350 0.2789
0.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.74111077
-Hartree energ DENC = -78088.32809841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85742950
PAW double counting = 82450.04563530 -82053.46630981
entropy T*S EENTRO = 0.15069932
eigenvalues EBANDS = -5193.24249958
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52486193 eV
energy without entropy = -846.67556124 energy(sigma->0) = -846.57509503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4876780E-04 (-0.5415532E-06)
number of electron 560.0000285 magnetization
augmentation part 41.6719602 magnetization
Broyden mixing:
rms(total) = 0.35949E-03 rms(broyden)= 0.35713E-03
rms(prec ) = 0.41808E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4009
7.6371 3.3519 2.5757 2.4612 1.7267 1.2110 1.2110 1.0944 1.0944 1.0002
1.0002 0.8884 0.8884 0.5867 0.5867 0.6766 0.6766 0.6542 0.4350 0.2789
0.2789 0.5060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.74111077
-Hartree energ DENC = -78088.37675428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85777728
PAW double counting = 82448.42957724 -82051.84990422
entropy T*S EENTRO = 0.15069160
eigenvalues EBANDS = -5193.19458007
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52491069 eV
energy without entropy = -846.67560230 energy(sigma->0) = -846.57514123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1767649E-04 (-0.1678308E-06)
number of electron 560.0000285 magnetization
augmentation part 41.6719614 magnetization
Broyden mixing:
rms(total) = 0.27922E-03 rms(broyden)= 0.27908E-03
rms(prec ) = 0.32465E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4403
7.6514 3.7205 2.5257 2.3999 2.3999 1.3526 1.3526 1.0212 1.0212 1.1378
1.1378 0.8842 0.8842 0.8201 0.8201 0.5865 0.5865 0.6551 0.6551 0.5214
0.4350 0.2789 0.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.74111077
-Hartree energ DENC = -78088.37315455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85772834
PAW double counting = 82447.89056894 -82051.31081819
entropy T*S EENTRO = 0.15067070
eigenvalues EBANDS = -5193.19820537
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52492837 eV
energy without entropy = -846.67559907 energy(sigma->0) = -846.57515194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1700785E-04 (-0.1674411E-06)
number of electron 560.0000285 magnetization
augmentation part 41.6719450 magnetization
Broyden mixing:
rms(total) = 0.96248E-04 rms(broyden)= 0.95147E-04
rms(prec ) = 0.11822E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
7.9215 4.4897 2.6480 2.6480 2.1488 1.4835 1.2584 1.2584 1.0867 1.0867
0.9728 0.9728 0.8829 0.8829 0.8120 0.8120 0.5866 0.5866 0.6567 0.6567
0.4350 0.2789 0.2789 0.5205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.74111077
-Hartree energ DENC = -78088.37224584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85793236
PAW double counting = 82447.79321165 -82051.21343726
entropy T*S EENTRO = 0.15064021
eigenvalues EBANDS = -5193.19932827
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52494538 eV
energy without entropy = -846.67558559 energy(sigma->0) = -846.57515878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4064146E-05 (-0.7867528E-07)
number of electron 560.0000285 magnetization
augmentation part 41.6719450 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.74111077
-Hartree energ DENC = -78088.38113941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85807147
PAW double counting = 82447.46870670 -82050.88885835
entropy T*S EENTRO = 0.15062776
eigenvalues EBANDS = -5193.19063936
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52494944 eV
energy without entropy = -846.67557720 energy(sigma->0) = -846.57515869
--------------------------------------------------------------------------------------------------------
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 -90.0939 2 -90.1148 3 -90.1504 4 -89.9209 5 -89.9612
6 -90.1079 7 -90.2657 8 -90.0538 9 -90.0672 10 -89.6248
11 -89.9208 12 -90.2147 13 -90.1056 14 -90.0316 15 -90.2241
16 -90.0769 17 -90.9876 18 -89.9245 19 -90.1884 20 -90.0762
21 -90.2611 22 -90.0128 23 -90.0002 24 -90.5172 25 -89.9258
26 -90.3412 27 -90.0885 28 -91.1095 29 -90.6381 30 -90.4489
31 -90.2008 32 -75.4751 33 -76.0689 34 -75.9895 35 -76.0224
36 -76.4679 37 -75.9566 38 -75.9824 39 -75.6589 40 -75.9891
41 -76.1210 42 -76.0096 43 -75.7218 44 -75.9769 45 -76.2141
46 -75.9553 47 -76.5021 48 -75.4575 49 -75.9423 50 -75.9428
51 -75.8157 52 -76.4550 53 -76.0820 54 -76.0006 55 -76.1211
56 -75.9960 57 -76.1053 58 -76.0057 59 -76.1700 60 -75.9424
61 -75.9137 62 -76.3397 63 -75.4638 64 -76.2656 65 -75.9511
66 -76.7173 67 -76.5000 68 -76.2067 69 -75.9493 70 -76.3805
71 -76.0083 72 -76.2135 73 -76.0018 74 -76.3463 75 -76.0189
76 -76.5281 77 -76.0676 78 -76.2070 79 -75.4613 80 -75.8737
81 -75.9317 82 -76.3969 83 -76.5056 84 -75.9926 85 -75.9832
86 -76.7044 87 -76.0188 88 -76.3293 89 -76.0148 90 -76.2502
91 -75.9491 92 -75.9761 93 -75.9618 94 -75.7617 95 -76.2752
96 -76.2962 97 -76.1585 98 -76.1709 99 -75.7296 100 -75.7112
101 -76.0093 102 -38.9541 103 -40.6975 104 -38.9675 105 -40.6774
106 -38.9362 107 -40.7232 108 -38.9542 109 -40.7308 110 -40.2492
111 -40.1913 112 -40.4486 113 -40.0489 114 -39.8383 115 -40.0147
116 -40.2857 117 -40.0553
E-fermi : -2.3063 XC(G=0): -6.1304 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2053 2.00000
2 -21.6851 2.00000
3 -21.6377 2.00000
4 -21.5291 2.00000
5 -21.4964 2.00000
6 -21.3803 2.00000
7 -21.3717 2.00000
8 -21.3467 2.00000
9 -21.3144 2.00000
10 -21.2776 2.00000
11 -21.2704 2.00000
12 -21.2535 2.00000
13 -21.1791 2.00000
14 -21.1078 2.00000
15 -21.0133 2.00000
16 -20.9619 2.00000
17 -20.9298 2.00000
18 -20.9130 2.00000
19 -20.8264 2.00000
20 -20.8166 2.00000
21 -20.7733 2.00000
22 -20.7665 2.00000
23 -20.7488 2.00000
24 -20.6943 2.00000
25 -20.5913 2.00000
26 -20.5223 2.00000
27 -20.4484 2.00000
28 -20.4070 2.00000
29 -20.3477 2.00000
30 -20.3279 2.00000
31 -20.3090 2.00000
32 -20.2786 2.00000
33 -20.2459 2.00000
34 -20.1891 2.00000
35 -20.1770 2.00000
36 -20.1172 2.00000
37 -20.1060 2.00000
38 -20.0723 2.00000
39 -20.0549 2.00000
40 -20.0356 2.00000
41 -19.9846 2.00000
42 -19.9449 2.00000
43 -19.9389 2.00000
44 -19.9115 2.00000
45 -19.8842 2.00000
46 -19.8401 2.00000
47 -19.8242 2.00000
48 -19.8000 2.00000
49 -19.7659 2.00000
50 -19.7439 2.00000
51 -19.7344 2.00000
52 -19.7272 2.00000
53 -19.7066 2.00000
54 -19.6878 2.00000
55 -19.6726 2.00000
56 -19.6696 2.00000
57 -19.6659 2.00000
58 -19.6547 2.00000
59 -19.6383 2.00000
60 -19.6373 2.00000
61 -19.6313 2.00000
62 -19.6201 2.00000
63 -19.6170 2.00000
64 -19.6013 2.00000
65 -19.5845 2.00000
66 -19.5687 2.00000
67 -19.5555 2.00000
68 -19.5494 2.00000
69 -19.5456 2.00000
70 -19.3996 2.00000
71 -11.5329 2.00000
72 -11.1045 2.00000
73 -11.0219 2.00000
74 -10.7706 2.00000
75 -10.7653 2.00000
76 -10.7200 2.00000
77 -10.7006 2.00000
78 -10.6640 2.00000
79 -10.6252 2.00000
80 -10.5082 2.00000
81 -10.3357 2.00000
82 -9.9665 2.00000
83 -9.9510 2.00000
84 -9.8970 2.00000
85 -9.7784 2.00000
86 -9.7707 2.00000
87 -9.7459 2.00000
88 -9.6978 2.00000
89 -9.6846 2.00000
90 -9.5933 2.00000
91 -9.5595 2.00000
92 -9.2618 2.00000
93 -9.0122 2.00000
94 -8.8996 2.00000
95 -8.8696 2.00000
96 -8.7961 2.00000
97 -8.7420 2.00000
98 -8.7232 2.00000
99 -8.6364 2.00000
100 -8.6061 2.00000
101 -8.5606 2.00000
102 -8.5086 2.00000
103 -8.4255 2.00000
104 -8.3260 2.00000
105 -8.2945 2.00000
106 -8.2389 2.00000
107 -8.1584 2.00000
108 -8.1097 2.00000
109 -8.0227 2.00000
110 -8.0157 2.00000
111 -8.0047 2.00000
112 -7.9867 2.00000
113 -7.9037 2.00000
114 -7.8821 2.00000
115 -7.8769 2.00000
116 -7.8349 2.00000
117 -7.8186 2.00000
118 -7.8016 2.00000
119 -7.7512 2.00000
120 -7.7212 2.00000
121 -7.6935 2.00000
122 -7.6549 2.00000
123 -7.6501 2.00000
124 -7.6084 2.00000
125 -7.5625 2.00000
126 -7.5372 2.00000
127 -7.5125 2.00000
128 -7.4786 2.00000
129 -7.4564 2.00000
130 -7.4402 2.00000
131 -7.4016 2.00000
132 -7.3858 2.00000
133 -7.3488 2.00000
134 -7.3360 2.00000
135 -7.3303 2.00000
136 -7.2365 2.00000
137 -7.1995 2.00000
138 -7.1806 2.00000
139 -6.9873 2.00000
140 -6.9165 2.00000
141 -6.7262 2.00000
142 -6.3695 2.00000
143 -6.0460 2.00000
144 -5.8251 2.00000
145 -5.7380 2.00000
146 -5.6673 2.00000
147 -5.6602 2.00000
148 -5.5797 2.00000
149 -5.5011 2.00000
150 -5.4767 2.00000
151 -5.4281 2.00000
152 -5.4098 2.00000
153 -5.3820 2.00000
154 -5.3467 2.00000
155 -5.3313 2.00000
156 -5.2820 2.00000
157 -5.2764 2.00000
158 -5.2704 2.00000
159 -5.2424 2.00000
160 -5.2130 2.00000
161 -5.2054 2.00000
162 -5.1567 2.00000
163 -5.1368 2.00000
164 -5.1262 2.00000
165 -5.1060 2.00000
166 -5.0944 2.00000
167 -5.0416 2.00000
168 -4.9948 2.00000
169 -4.9594 2.00000
170 -4.9291 2.00000
171 -4.9175 2.00000
172 -4.9030 2.00000
173 -4.8828 2.00000
174 -4.8339 2.00000
175 -4.8239 2.00000
176 -4.8149 2.00000
177 -4.7833 2.00000
178 -4.7596 2.00000
179 -4.7098 2.00000
180 -4.6958 2.00000
181 -4.6710 2.00000
182 -4.6473 2.00000
183 -4.6391 2.00000
184 -4.6182 2.00000
185 -4.5836 2.00000
186 -4.5614 2.00000
187 -4.5497 2.00000
188 -4.5383 2.00000
189 -4.5341 2.00000
190 -4.5150 2.00000
191 -4.4971 2.00000
192 -4.4426 2.00000
193 -4.4286 2.00000
194 -4.4163 2.00000
195 -4.3993 2.00000
196 -4.3882 2.00000
197 -4.3430 2.00000
198 -4.3328 2.00000
199 -4.3244 2.00000
200 -4.2703 2.00000
201 -4.2444 2.00000
202 -4.2125 2.00000
203 -4.1860 2.00000
204 -4.1610 2.00000
205 -4.1423 2.00000
206 -4.1290 2.00000
207 -4.1124 2.00000
208 -4.0770 2.00000
209 -4.0698 2.00000
210 -4.0542 2.00000
211 -4.0455 2.00000
212 -4.0153 2.00000
213 -3.9800 2.00000
214 -3.9128 2.00000
215 -3.8846 2.00000
216 -3.8688 2.00000
217 -3.8493 2.00000
218 -3.8062 2.00000
219 -3.7902 2.00000
220 -3.7706 2.00000
221 -3.7591 2.00000
222 -3.7382 2.00000
223 -3.7189 2.00000
224 -3.6785 2.00000
225 -3.6601 2.00000
226 -3.6291 2.00000
227 -3.6194 2.00000
228 -3.6001 2.00000
229 -3.5792 2.00000
230 -3.5719 2.00000
231 -3.5583 2.00000
232 -3.5499 2.00000
233 -3.5394 2.00000
234 -3.4928 2.00000
235 -3.4823 2.00000
236 -3.4252 2.00000
237 -3.4180 2.00000
238 -3.4043 2.00000
239 -3.3879 2.00000
240 -3.3664 2.00000
241 -3.3616 2.00000
242 -3.3208 2.00000
243 -3.2966 2.00000
244 -3.2795 2.00000
245 -3.2561 2.00000
246 -3.2161 2.00000
247 -3.1900 2.00000
248 -3.1676 2.00000
249 -3.1581 2.00000
250 -3.1504 2.00000
251 -3.1243 2.00000
252 -3.1093 2.00000
253 -3.0812 2.00000
254 -3.0530 2.00000
255 -3.0313 2.00000
256 -3.0047 2.00001
257 -2.9944 2.00001
258 -2.9624 2.00004
259 -2.9602 2.00004
260 -2.9424 2.00007
261 -2.9387 2.00007
262 -2.9027 2.00021
263 -2.8815 2.00037
264 -2.8568 2.00070
265 -2.8506 2.00081
266 -2.8015 2.00258
267 -2.7508 2.00730
268 -2.7177 2.01325
269 -2.6991 2.01794
270 -2.6599 2.03137
271 -2.6510 2.03507
272 -2.5875 2.06311
273 -2.5491 2.07088
274 -2.5373 2.06927
275 -2.5016 2.04507
276 -2.4976 2.03999
277 -2.4589 1.95979
278 -2.4338 1.87212
279 -2.4084 1.75158
280 -2.3964 1.68357
281 2.6728 -0.00000
282 3.1129 0.00000
283 3.6581 0.00000
284 4.0417 0.00000
285 4.3709 0.00000
286 4.3935 0.00000
287 4.4853 0.00000
288 4.5761 0.00000
289 4.6535 0.00000
290 4.8537 0.00000
291 4.9662 0.00000
292 5.0693 0.00000
293 5.1067 0.00000
294 5.2872 0.00000
295 5.2984 0.00000
296 5.3744 0.00000
297 5.3969 0.00000
298 5.4499 0.00000
299 5.5234 0.00000
300 5.5444 0.00000
301 5.5863 0.00000
302 5.7213 0.00000
303 5.7787 0.00000
304 5.8323 0.00000
305 5.8665 0.00000
306 5.9481 0.00000
307 6.0273 0.00000
308 6.1139 0.00000
309 6.1459 0.00000
310 6.2294 0.00000
311 6.2551 0.00000
312 6.2796 0.00000
313 6.3402 0.00000
314 6.3792 0.00000
315 6.4227 0.00000
316 6.4444 0.00000
317 6.4732 0.00000
318 6.5002 0.00000
319 6.5609 0.00000
320 6.5626 0.00000
321 6.6138 0.00000
322 6.6280 0.00000
323 6.6486 0.00000
324 6.7023 0.00000
325 6.7050 0.00000
326 6.7727 0.00000
327 6.7942 0.00000
328 6.8070 0.00000
329 6.8604 0.00000
330 6.8890 0.00000
331 6.9248 0.00000
332 6.9354 0.00000
333 6.9485 0.00000
334 7.0041 0.00000
335 7.0295 0.00000
336 7.0552 0.00000
337 7.0936 0.00000
338 7.1112 0.00000
339 7.1339 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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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 57522.19545 57526.89166-68969.53476 30.84955 292.27912 -188.74903
Hartree 67630.52520 67291.66018-56833.80327 38.65308 284.14112 -72.66696
E(xc) -2611.15966 -2609.31884 -2610.85481 0.86659 -0.11698 -0.46111
Local ************************117914.65970 -44.35934 -578.52787 218.38553
n-local -802.60598 -795.17521 -778.79873 -8.62203 -0.86610 -3.01513
augment 337.04659 331.20401 328.69716 -0.50054 0.28505 2.99133
Kinetic 10559.76006 10466.07622 10424.79271 -10.30737 2.96528 45.32647
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.7022135 -25.7836056 -41.2448189 6.5799515 0.1596230 1.8110971
in kB -11.3093880 -18.5704263 -29.7062358 4.7391550 0.1149672 1.3044275
external PRESSURE = -19.8620167 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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0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.158E-03 0.352E-04 -.890E-04
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0.104E+02 0.632E+02 -.127E+03 -.147E+02 -.790E+02 0.113E+03 0.530E+01 0.155E+02 0.123E+02 -.411E-03 -.261E-03 -.369E-03
0.556E+01 -.823E+02 0.643E+03 -.838E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.220E-03 -.255E-03 0.205E-03
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0.183E+02 0.218E+03 -.897E+03 -.245E+02 -.241E+03 0.913E+03 0.621E+01 0.231E+02 -.152E+02 0.184E-03 -.162E-03 -.474E-04
-.149E+02 -.617E+02 0.290E+03 0.183E+02 0.780E+02 -.299E+03 -.339E+01 -.163E+02 0.895E+01 -.187E-03 0.267E-04 -.379E-03
0.792E+02 0.121E+03 -.991E+03 -.922E+02 -.124E+03 0.102E+04 0.130E+02 0.228E+01 -.285E+02 0.569E-04 -.128E-03 0.354E-03
0.711E+02 -.474E+02 0.905E+03 -.933E+02 0.415E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.293E-03 -.278E-03 0.938E-03
0.440E+02 -.579E+02 -.112E+03 -.552E+02 0.701E+02 0.128E+03 0.110E+02 -.122E+02 -.154E+02 0.938E-05 0.438E-04 -.600E-03
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.353E-04 0.136E-03 -.354E-04
0.720E+01 0.468E+01 -.491E+03 -.779E+01 -.197E+02 0.480E+03 0.591E+00 0.150E+02 0.106E+02 -.128E-03 0.312E-03 -.369E-03
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0.446E+01 0.491E+02 0.702E+03 -.453E+01 -.641E+02 -.706E+03 0.158E+00 0.151E+02 0.361E+01 0.473E-03 0.319E-03 -.215E-03
0.494E+02 0.634E+02 -.182E+03 -.636E+02 -.767E+02 0.167E+03 0.132E+02 0.136E+02 0.174E+02 -.323E-03 0.238E-03 -.398E-03
0.123E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.415E+01 -.117E-03 0.116E-03 0.721E-04
0.264E+02 0.161E+02 -.390E+03 -.366E+02 -.948E+01 0.402E+03 0.102E+02 -.657E+01 -.122E+02 0.708E-04 0.205E-03 -.478E-03
-.359E+02 0.228E+02 0.127E+03 0.456E+02 -.303E+02 -.112E+03 -.969E+01 0.739E+01 -.145E+02 -.355E-03 -.174E-04 -.148E-03
0.759E+02 -.116E+03 -.652E+03 -.951E+02 0.118E+03 0.633E+03 0.191E+02 -.189E+01 0.190E+02 0.298E-03 0.164E-03 -.283E-03
-.236E+02 -.526E+02 0.302E+03 0.293E+02 0.658E+02 -.313E+03 -.570E+01 -.131E+02 0.113E+02 -.246E-03 0.143E-03 -.355E-03
0.247E+02 -.137E+03 -.836E+03 0.604E+01 0.124E+03 0.832E+03 -.307E+02 0.139E+02 0.424E+01 -.909E-04 0.105E-03 0.233E-03
0.689E+02 0.937E+02 -.913E+03 -.769E+02 -.969E+02 0.926E+03 0.810E+01 0.328E+01 -.132E+02 -.158E-03 -.680E-03 0.196E-03
0.464E+01 -.174E+02 -.504E+03 -.254E+02 0.426E+02 0.496E+03 0.207E+02 -.251E+02 0.717E+01 0.416E-03 -.395E-03 -.381E-03
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0.753E+02 -.149E+03 -.681E+03 -.882E+02 0.171E+03 0.654E+03 0.129E+02 -.218E+02 0.273E+02 -.359E-03 0.176E-03 0.183E-04
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0.159E+03 -.126E+03 -.852E+03 -.192E+03 0.141E+03 0.836E+03 0.330E+02 -.152E+02 0.162E+02 -.317E-03 -.984E-04 0.520E-03
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-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.395E-05 -.748E-04 0.889E-04
-.432E+02 -.137E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.337E-04 0.112E-03 0.561E-04
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.651E-04 -.763E-04 0.632E-04
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.532E-04 -.307E-04 -.176E-04
-.169E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.717E-04 -.719E-04 0.130E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.553E-04 0.106E-03 0.720E-05
-.299E+02 0.400E+02 -.294E+02 0.354E+02 -.434E+02 0.249E+02 -.542E+01 0.334E+01 0.451E+01 0.422E-04 -.455E-04 -.901E-04
0.457E+02 0.540E+02 -.951E+02 -.515E+02 -.586E+02 0.918E+02 0.580E+01 0.463E+01 0.333E+01 -.821E-04 0.335E-05 -.323E-04
0.498E+02 -.752E+02 -.149E+03 -.550E+02 0.817E+02 0.149E+03 0.516E+01 -.650E+01 0.202E+00 -.351E-04 0.122E-03 -.872E-05
-.262E+02 0.752E+02 -.160E+03 0.286E+02 -.829E+02 0.161E+03 -.241E+01 0.777E+01 -.375E+00 -.316E-04 -.364E-04 0.101E-03
0.232E+02 -.690E+01 -.197E+03 -.273E+02 0.457E+01 0.204E+03 0.412E+01 0.235E+01 -.662E+01 -.219E-04 0.840E-05 0.245E-04
-.766E+02 -.535E+02 -.156E+03 0.829E+02 0.587E+02 0.156E+03 -.623E+01 -.536E+01 -.572E+00 0.294E-03 0.149E-03 0.969E-04
-.109E+02 -.124E+02 -.196E+03 0.137E+02 0.123E+02 0.204E+03 -.271E+01 0.138E+00 -.788E+01 -.666E-04 -.180E-04 0.150E-03
0.449E+02 -.655E+02 -.208E+03 -.476E+02 0.695E+02 0.215E+03 0.267E+01 -.388E+01 -.722E+01 -.596E-04 0.532E-04 0.108E-03
-----------------------------------------------------------------------------------------------
-.956E+02 -.787E+02 0.482E+02 0.497E-13 0.270E-12 0.108E-11 0.956E+02 0.787E+02 -.481E+02 0.435E-03 -.118E-02 -.133E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.051243 0.001184 0.049898
3.58959 1.21708 7.20073 -0.060635 -0.049474 0.028266
2.94597 0.86935 14.27058 -0.034260 -0.012163 0.032313
0.92656 3.88259 3.51145 -0.024888 -0.003207 0.085919
0.85831 3.73111 10.84176 -0.192683 0.294207 -0.669534
3.37277 3.62283 5.36114 0.018340 0.009655 0.076946
3.32812 3.39907 12.58115 0.007197 0.019261 -0.065078
1.20356 6.15965 8.95365 -0.038367 -0.160504 0.094204
3.64701 6.09212 7.18926 0.037692 0.018282 0.113524
3.05787 5.81473 14.36869 0.083157 0.130615 -0.107553
1.05408 8.74028 3.43899 0.016751 0.001292 0.094661
0.80825 8.54511 10.86511 0.156005 0.053292 -0.108838
3.45220 8.50379 5.35799 -0.001650 -0.043217 0.097561
3.30616 8.20961 12.61568 -0.000368 -0.153797 0.062155
6.03615 1.69686 9.06506 0.063281 -0.091684 -0.218048
8.42030 0.97298 7.22532 0.067711 0.004096 0.003135
7.88918 1.21720 14.47596 0.036717 -0.000861 -0.036677
5.76205 3.60490 3.48479 0.011669 0.020150 0.082379
5.79472 4.14746 10.80471 -0.209097 0.898369 -0.317726
8.20043 3.39586 5.38124 0.033499 -0.002559 0.100496
8.11399 3.45321 12.56135 0.003540 0.012163 0.042685
6.10805 6.62384 9.02796 -0.058918 -0.075774 0.121264
8.48264 5.90085 7.15209 -0.014795 0.031200 0.092495
7.92968 6.44106 15.32326 0.026963 -0.037183 0.040981
5.83325 8.48218 3.46283 -0.001407 0.013786 0.089066
5.69748 9.02149 10.85720 0.360304 -0.651795 0.524298
8.29882 8.29484 5.30974 0.010532 -0.017228 0.127620
8.13491 8.34905 12.78150 0.013988 0.090925 -0.012421
9.38887 3.80551 15.24656 0.038023 -0.011133 -0.014290
5.25721 2.17831 15.30208 0.005097 0.008118 0.008286
5.96335 4.81954 16.89877 0.126198 -0.076643 0.079898
0.64439 0.17696 2.42622 -0.011190 -0.009180 -0.033234
0.74100 0.30869 10.27768 -0.140171 0.052633 -0.165004
2.88448 2.37469 6.29324 -0.005406 0.042302 -0.022813
2.96591 1.82398 12.93484 0.014230 -0.015458 0.006614
1.45151 2.64674 2.52576 0.005947 0.007660 -0.042037
1.46876 2.72366 9.72716 -0.033673 -0.082123 -0.059576
4.02164 4.79926 6.28100 0.008433 -0.111367 -0.061444
3.41814 4.29516 13.94046 -0.004344 0.004570 0.035747
4.47974 3.03892 4.31776 0.056874 -0.021428 -0.052498
4.31661 3.68215 11.26569 -0.481207 -0.693015 1.310687
2.11706 4.27240 4.55941 -0.072558 0.018779 -0.056125
1.87846 3.95220 12.04686 -0.014664 -0.017465 -0.007557
2.55190 0.71329 8.35220 0.041591 0.002238 -0.030907
1.45555 0.71592 14.91725 0.002131 0.009697 -0.025109
0.08341 1.43866 7.87971 -0.020301 0.031629 -0.047778
8.72792 2.27532 15.42705 -0.037160 0.001432 0.001217
0.44175 5.09899 2.57529 0.004272 -0.002168 -0.019601
0.63773 5.16482 10.10864 -0.232277 0.109714 -0.321455
2.95125 7.26048 6.28911 -0.025038 0.084504 -0.070154
3.59109 6.69572 13.09174 -0.050101 0.003314 0.086032
1.56248 7.45987 2.50371 0.001880 -0.012751 -0.034274
1.35048 7.61258 9.66019 -0.018545 0.092443 0.105230
4.05657 9.69745 6.29069 0.016951 -0.063280 -0.045075
3.63518 9.19737 13.87046 -0.007201 -0.012264 -0.018057
4.59099 7.91576 4.35308 0.063105 0.008347 -0.045836
4.23281 8.50859 11.33557 0.397236 0.282787 -0.476589
2.22236 9.13945 4.50719 -0.070156 0.020852 -0.058045
1.76068 8.48819 12.18099 0.050714 -0.016686 0.044134
2.64685 5.65476 8.40204 0.016525 0.022767 -0.052571
0.22681 6.28753 7.66557 0.011690 0.047806 -0.047674
9.03813 5.30783 15.88754 0.026665 -0.033633 -0.000754
5.38392 9.65427 2.45359 0.028590 -0.019032 -0.029337
5.55520 0.81078 10.34841 0.081777 -0.039682 0.239097
7.91224 1.92803 6.01403 -0.023916 0.064362 -0.029911
7.59696 1.97261 13.04465 -0.007721 0.016445 -0.015173
6.28554 2.33641 2.54176 -0.006986 -0.005720 -0.033948
6.36658 3.19261 9.61539 0.065275 -0.049581 0.200129
8.51294 4.36385 6.64820 -0.005728 -0.107780 -0.089655
8.92372 4.20020 13.73288 0.013387 -0.006313 0.010607
9.44878 3.23774 4.36018 0.093993 -0.016506 -0.078733
9.16950 3.21020 11.41731 1.074151 -0.323502 -1.706471
6.92645 3.97821 4.56292 -0.072085 0.021845 -0.052527
6.82874 4.26526 12.05586 -0.014823 0.009691 0.004493
7.34095 0.97883 8.43504 -0.098892 0.032226 0.064714
6.47373 1.02794 15.30038 0.055393 -0.053137 -0.009448
4.89956 1.84076 7.92183 0.038197 0.016296 0.052040
3.80542 1.48334 15.52856 -0.016057 -0.038085 0.027961
5.34721 4.79373 2.48188 0.013712 0.009140 -0.047904
5.67529 5.67096 10.26805 -0.190855 0.028460 -0.328248
7.99725 6.80777 5.89551 -0.018566 0.076349 -0.070214
8.02780 7.01666 13.76411 -0.001174 0.022231 -0.033492
6.32564 7.19929 2.52386 0.009437 0.001814 -0.031049
6.26555 8.12359 9.63228 -0.017548 0.118828 -0.051162
8.61515 9.23336 6.60173 0.006623 -0.074400 -0.061237
8.58167 9.55083 13.93265 0.002333 -0.012104 -0.022939
9.54610 8.16156 4.28925 0.094297 -0.005238 -0.074188
9.07397 8.10290 11.39116 -0.994926 0.236988 2.083496
7.02883 8.89158 4.49465 -0.085639 0.052910 -0.077417
6.70248 8.85295 12.16935 -0.014775 0.002843 -0.009617
7.51065 6.08997 8.43386 0.003598 -0.015721 -0.031981
6.50502 5.69102 15.59948 -0.029575 -0.076648 0.038774
5.01577 6.66898 7.83504 -0.035314 0.015484 -0.084973
3.91460 6.00648 15.73418 0.037971 -0.011474 -0.208137
5.41852 3.36219 16.37999 0.081927 0.058257 0.040646
5.26156 2.71177 13.73897 -0.005238 0.041705 -0.079843
8.16077 7.65945 16.39921 0.046613 0.024439 0.032047
1.17479 3.59739 15.75294 -0.054859 0.009120 -0.013669
1.51884 6.32325 14.57780 -0.034062 -0.005585 -0.023439
7.22747 4.41477 17.90213 0.057458 0.076476 -0.071960
4.91157 5.59286 17.92691 0.053424 -0.030908 -0.085167
0.95210 1.12076 2.52247 -0.001058 -0.003461 0.005167
1.89314 2.93082 1.70904 0.006676 -0.012030 0.018431
0.88183 5.99330 2.57623 -0.000588 -0.007400 0.010521
1.99364 7.70856 1.66965 0.000923 -0.009738 0.034012
5.71907 0.84666 2.54068 0.000942 -0.012849 -0.012532
6.66177 2.60193 1.68657 0.001503 -0.006174 0.023362
5.72170 5.71592 2.54705 0.005328 -0.006244 0.007923
6.71525 7.45201 1.67072 0.007559 -0.012676 0.030356
5.95666 2.27788 13.19448 0.037388 0.019990 -0.013073
0.77236 0.15909 14.49372 0.009676 0.011946 -0.011401
7.54429 8.40854 16.34915 0.007575 0.031015 0.010555
1.44350 2.65591 15.78418 0.002077 0.012648 -0.000932
1.04678 6.02594 15.37920 -0.046348 0.020459 -0.009012
7.94698 5.06861 17.95508 -0.000090 -0.124883 -0.019957
5.24876 5.56358 18.83670 0.037324 -0.047047 0.081823
3.58657 6.45029 16.52321 -0.120914 0.129919 0.209218
-----------------------------------------------------------------------------------
total drift: 0.033749 -0.039738 0.063830
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5249494425 eV
energy without entropy= -846.6755771993 energy(sigma->0) = -846.57515869
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.982 0.500 2.112
4 0.627 0.982 0.504 2.113
5 0.624 0.997 0.531 2.152
6 0.619 0.975 0.509 2.103
7 0.607 0.930 0.475 2.012
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.992 0.507 2.130
11 0.627 0.983 0.505 2.115
12 0.621 0.986 0.519 2.126
13 0.619 0.974 0.508 2.102
14 0.628 0.999 0.527 2.153
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.946 0.471 2.036
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.558 2.228
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.936 0.462 2.016
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.084
27 0.617 0.981 0.519 2.116
28 0.597 0.882 0.423 1.903
29 0.622 0.951 0.469 2.042
30 0.624 0.972 0.493 2.089
31 0.617 0.937 0.460 2.014
32 1.239 2.973 0.009 4.220
33 1.232 3.000 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.237 2.973 0.006 4.216
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.238 2.998 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.248
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.218
46 1.230 3.006 0.005 4.241
47 1.236 2.959 0.006 4.201
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 2.988 0.006 4.233
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.982 0.007 4.230
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 2.997 0.005 4.237
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 1.242 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.245
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.259
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 2.953 0.006 4.200
77 1.231 3.006 0.005 4.241
78 1.242 2.973 0.007 4.223
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 2.964 0.004 4.197
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 2.945 0.005 4.183
87 1.229 3.008 0.004 4.242
88 1.238 2.953 0.005 4.196
89 1.233 2.993 0.005 4.232
90 1.229 2.982 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.239 2.972 0.006 4.217
93 1.230 3.008 0.005 4.243
94 1.240 2.988 0.010 4.238
95 1.228 3.000 0.004 4.232
96 1.246 2.979 0.011 4.235
97 1.244 2.955 0.011 4.209
98 1.246 2.956 0.011 4.213
99 1.245 2.961 0.010 4.216
100 1.245 2.950 0.011 4.205
101 1.247 2.946 0.011 4.205
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 0.154
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 0.159
116 0.155 0.006 0.000 0.161
117 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 108.14 239.29 16.10 363.52
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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): 1082.337
User time (sec): 870.102
System time (sec): 212.235
Elapsed time (sec): 1082.959
Maximum memory used (kb): 950380.
Average memory used (kb): N/A
Minor page faults: 333563
Major page faults: 0
Voluntary context switches: 25125