iterations/neb0_image08_iter27_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 04:29:53
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.089 0.609- 55 1.62 45 1.64 78 1.64 35 1.65
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.351 0.538- 39 1.64 43 1.64 35 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.319 0.598 0.616- 94 1.62 39 1.63 99 1.64 51 1.65
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.841 0.539- 57 1.61 51 1.62 55 1.62 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.122 0.617- 66 1.65 76 1.65 47 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.812 0.656 0.653- 92 1.63 97 1.64 82 1.67 62 1.69
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.856 0.545- 90 1.64 82 1.66 88 1.68 86 1.72
29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.543 0.221 0.653- 95 1.60 78 1.62 96 1.65 76 1.68
31 0.606 0.497 0.720- 95 1.65 100 1.66 92 1.66 101 1.67
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.305 0.190 0.553- 3 1.65 7 1.65
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.356 0.442 0.596- 10 1.63 7 1.64
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.67
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.407 0.515- 5 1.60 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.151 0.074 0.637- 111 0.98 3 1.64
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.376 0.689 0.562- 14 1.62 10 1.65
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.943 0.592- 3 1.62 14 1.62
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.182 0.866 0.520- 14 1.63 12 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.928 0.543 0.678- 29 1.67 24 1.69
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.782 0.200 0.556- 21 1.64 17 1.65
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.916 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.57 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.667 0.100 0.652- 17 1.65 30 1.68
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.149 0.663- 30 1.62 3 1.64
79 0.549 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.821 0.699 0.252- 23 1.62 27 1.63
82 0.827 0.718 0.587- 28 1.66 24 1.67
83 0.649 0.739 0.108- 109 0.97 25 1.66
84 0.643 0.834 0.411- 26 1.62 22 1.62
85 0.884 0.948 0.282- 16 1.62 27 1.63
86 0.885 0.979 0.594- 17 1.66 28 1.72
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.68
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.666 0.578 0.663- 24 1.63 31 1.66
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.401 0.618 0.676- 117 0.97 10 1.62
95 0.556 0.344 0.698- 30 1.60 31 1.65
96 0.543 0.275 0.586- 110 0.99 30 1.65
97 0.831 0.781 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.160 0.649 0.623- 114 0.98 10 1.64
100 0.733 0.451 0.763- 115 0.97 31 1.66
101 0.506 0.582 0.766- 116 0.99 31 1.67
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.614 0.231 0.562- 96 0.99
111 0.081 0.017 0.619- 45 0.98
112 0.770 0.859 0.695- 97 0.97
113 0.147 0.268 0.673- 98 0.98
114 0.110 0.616 0.657- 99 0.98
115 0.810 0.514 0.768- 100 0.97
116 0.535 0.574 0.806- 101 0.99
117 0.369 0.674 0.707- 94 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.304372580 0.089211570 0.609383960
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.342591590 0.351092090 0.537689110
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.318940260 0.598215500 0.616270880
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340675070 0.841362190 0.538664970
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.812024880 0.122130100 0.616919450
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.833000470 0.353673920 0.536156810
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.811806290 0.656374360 0.652909810
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835767880 0.855910010 0.545234650
0.964659860 0.388409410 0.650626020
0.543325800 0.220739470 0.652989910
0.606392090 0.496805610 0.719837810
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.305402950 0.189605340 0.552830300
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.355615390 0.442235680 0.596297250
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.193404500 0.406616820 0.514508040
0.261885800 0.073200270 0.356510000
0.151061730 0.073950840 0.637060540
0.008559350 0.147641230 0.336342060
0.895963650 0.231458590 0.658008390
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.376255300 0.688852240 0.561520850
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.372872590 0.943457150 0.591790740
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.182153380 0.866449130 0.519730200
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.928122200 0.542966740 0.677953980
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.782197930 0.200365290 0.555888860
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916476930 0.429704130 0.586171130
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.701068940 0.437028750 0.514630630
0.753356380 0.100451130 0.360046030
0.666569830 0.099969800 0.651815750
0.502812360 0.188906410 0.338139770
0.395293270 0.148547430 0.663049850
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.826721150 0.717847910 0.586885860
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.885436200 0.978699100 0.593559640
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688536980 0.908245270 0.519389840
0.770772090 0.624976230 0.359995680
0.665787870 0.578354640 0.662806910
0.514737690 0.684396840 0.334435130
0.400666330 0.617696610 0.675695900
0.555567490 0.343652090 0.698210760
0.543210980 0.274519810 0.586196560
0.830812210 0.780872380 0.699070510
0.120952130 0.365389490 0.672367180
0.159896190 0.649359560 0.623232380
0.732772950 0.451472790 0.763325950
0.506163220 0.582324770 0.765578760
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
0.613791420 0.230814490 0.562199750
0.081251340 0.016802660 0.618617820
0.769539400 0.859012140 0.695240160
0.146931900 0.268204970 0.673414430
0.110060610 0.616281430 0.656752900
0.809589900 0.514366660 0.767666190
0.534680760 0.573590300 0.806144490
0.369440880 0.673814840 0.707386450
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
0.30437258 0.08921157 0.60938396
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34259159 0.35109209 0.53768911
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31894026 0.59821550 0.61627088
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34067507 0.84136219 0.53866497
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81202488 0.12213010 0.61691945
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83300047 0.35367392 0.53615681
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81180629 0.65637436 0.65290981
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83576788 0.85591001 0.54523465
0.96465986 0.38840941 0.65062602
0.54332580 0.22073947 0.65298991
0.60639209 0.49680561 0.71983781
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30540295 0.18960534 0.55283030
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35561539 0.44223568 0.59629725
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19340450 0.40661682 0.51450804
0.26188580 0.07320027 0.35651000
0.15106173 0.07395084 0.63706054
0.00855935 0.14764123 0.33634206
0.89596365 0.23145859 0.65800839
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37625530 0.68885224 0.56152085
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37287259 0.94345715 0.59179074
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18215338 0.86644913 0.51973020
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92812220 0.54296674 0.67795398
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78219793 0.20036529 0.55588886
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91647693 0.42970413 0.58617113
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70106894 0.43702875 0.51463063
0.75335638 0.10045113 0.36004603
0.66656983 0.09996980 0.65181575
0.50281236 0.18890641 0.33813977
0.39529327 0.14854743 0.66304985
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82672115 0.71784791 0.58688586
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88543620 0.97869910 0.59355964
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68853698 0.90824527 0.51938984
0.77077209 0.62497623 0.35999568
0.66578787 0.57835464 0.66280691
0.51473769 0.68439684 0.33443513
0.40066633 0.61769661 0.67569590
0.55556749 0.34365209 0.69821076
0.54321098 0.27451981 0.58619656
0.83081221 0.78087238 0.69907051
0.12095213 0.36538949 0.67236718
0.15989619 0.64935956 0.62323238
0.73277295 0.45147279 0.76332595
0.50616322 0.58232477 0.76557876
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
0.61379142 0.23081449 0.56219975
0.08125134 0.01680266 0.61861782
0.76953940 0.85901214 0.69524016
0.14693190 0.26820497 0.67341443
0.11006061 0.61628143 0.65675290
0.80958990 0.51436666 0.76766619
0.53468076 0.57359030 0.80614449
0.36944088 0.67381484 0.70738645
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96590382 0.86930609 14.27645241
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.33832208 3.42115367 12.59680841
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.10785595 5.82920326 14.43779697
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31964690 8.19850242 12.61967054
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.91263028 1.19007478 14.45299146
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11702314 3.44631185 12.56091017
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.91050027 6.39592180 15.29616210
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14398967 8.34026103 12.77358291
9.39995437 3.78478558 15.24265820
5.29434046 2.15095603 15.29803865
5.90887857 4.84103284 16.86412986
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.97594407 1.84757511 12.95153136
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.46523016 4.30928598 13.96986116
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.88459534 3.96220441 12.05372972
2.55189904 0.71328685 8.35220220
1.47199384 0.72060065 14.92485047
0.08340505 1.43866339 7.87971415
8.73055651 2.25540657 15.41561000
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.66635204 6.71239666 13.15513079
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63338984 9.19334838 13.86428408
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.77496082 8.44295759 12.17607281
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.04391972 5.29084166 15.88288890
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.62198693 1.95242350 13.02318633
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93044448 4.18717455 13.73262966
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.83144009 4.25854799 12.05660172
7.34094564 0.97882796 8.43504318
6.49526973 0.97413772 15.27053081
4.89956454 1.84076451 7.92183033
3.85186412 1.44749369 15.53371971
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.05583544 6.99493975 13.74937412
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.62797367 9.53675721 13.90572531
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70932466 8.85023255 12.16809897
7.51064989 6.08996838 8.43386359
6.48765006 5.63567269 15.52802819
5.01576877 6.66898182 7.83503921
3.90422093 6.01903343 15.82998732
5.41362740 3.34865593 16.35745826
5.29322162 2.67500887 13.73322542
8.09570003 7.60907035 16.37760021
1.17859626 3.56047212 15.75200314
1.55807964 6.32756735 14.60088876
7.14037411 4.39929534 17.88295609
4.93221639 5.67435890 17.93573420
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
5.98098001 2.24913025 13.17103584
0.79173906 0.16373050 14.49278033
7.49863817 8.37048918 16.28786399
1.43175145 2.61347505 15.77653777
1.07246580 6.00524346 15.38619678
7.88890305 5.01215333 17.98463785
5.21010042 5.58924743 18.88609515
3.59995016 6.56586742 16.57242339
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4235073E+04 (-0.2386010E+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 = 46089.31181291
-Hartree energ DENC = -76199.50520950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79536951
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00985391
eigenvalues EBANDS = -1927.59913952
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.07260371 eV
energy without entropy = 4235.06274980 energy(sigma->0) = 4235.06931907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4663031E+04 (-0.4563902E+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 = 46089.31181291
-Hartree energ DENC = -76199.50520950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79536951
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01120676
eigenvalues EBANDS = -6590.63172858
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.95863250 eV
energy without entropy = -427.96983925 energy(sigma->0) = -427.96236808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5147546E+03 (-0.5125199E+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 = 46089.31181291
-Hartree energ DENC = -76199.50520950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79536951
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07193856
eigenvalues EBANDS = -7105.44704428
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.71321641 eV
energy without entropy = -942.78515496 energy(sigma->0) = -942.73719592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1229341E+02 (-0.1224773E+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 = 46089.31181291
-Hartree energ DENC = -76199.50520950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79536951
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07857036
eigenvalues EBANDS = -7117.74708251
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.00662284 eV
energy without entropy = -955.08519319 energy(sigma->0) = -955.03281295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3998863E+00 (-0.3993771E+00)
number of electron 560.0000414 magnetization
augmentation part 51.8803167 magnetization
Broyden mixing:
rms(total) = 0.81155E+01 rms(broyden)= 0.81099E+01
rms(prec ) = 0.84279E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.31181291
-Hartree energ DENC = -76199.50520950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79536951
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07667810
eigenvalues EBANDS = -7118.14507660
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.40650918 eV
energy without entropy = -955.48318728 energy(sigma->0) = -955.43206855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080471E+03 (-0.4707773E+02)
number of electron 560.0000346 magnetization
augmentation part 42.2375191 magnetization
Broyden mixing:
rms(total) = 0.37579E+01 rms(broyden)= 0.37556E+01
rms(prec ) = 0.37914E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1330
1.1330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.31181291
-Hartree energ DENC = -77523.98055917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.60257804
PAW double counting = 45854.56401371 -45457.91600413
entropy T*S EENTRO = 0.11550038
eigenvalues EBANDS = -5745.77391048
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.35939775 eV
energy without entropy = -847.47489813 energy(sigma->0) = -847.39789788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4752356E+00 (-0.1490635E+01)
number of electron 560.0000344 magnetization
augmentation part 41.5537127 magnetization
Broyden mixing:
rms(total) = 0.14667E+01 rms(broyden)= 0.14665E+01
rms(prec ) = 0.14953E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2796
1.2796 1.2796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.31181291
-Hartree energ DENC = -77741.63901930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.69298632
PAW double counting = 65402.71493199 -65005.74064973
entropy T*S EENTRO = 0.01735540
eigenvalues EBANDS = -5538.95875069
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88416212 eV
energy without entropy = -846.90151752 energy(sigma->0) = -846.88994726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3720925E+00 (-0.1008871E+00)
number of electron 560.0000347 magnetization
augmentation part 41.7626054 magnetization
Broyden mixing:
rms(total) = 0.59482E+00 rms(broyden)= 0.59479E+00
rms(prec ) = 0.61415E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5557
1.0891 1.0891 2.4889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.31181291
-Hartree energ DENC = -77849.74268500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.69753675
PAW double counting = 75543.13004832 -75146.17654512
entropy T*S EENTRO = 0.03348502
eigenvalues EBANDS = -5434.48289348
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51206962 eV
energy without entropy = -846.54555465 energy(sigma->0) = -846.52323130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) : 0.5226662E-01 (-0.6184000E-01)
number of electron 560.0000345 magnetization
augmentation part 41.7001381 magnetization
Broyden mixing:
rms(total) = 0.13101E+00 rms(broyden)= 0.13081E+00
rms(prec ) = 0.14434E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3561
2.4974 1.1105 1.1105 0.7059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.31181291
-Hartree energ DENC = -77991.32065783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.50352778
PAW double counting = 83255.99222547 -82859.59989828
entropy T*S EENTRO = 0.02477075
eigenvalues EBANDS = -5298.08875480
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45980300 eV
energy without entropy = -846.48457376 energy(sigma->0) = -846.46805992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) : 0.3500535E-01 (-0.1101290E-01)
number of electron 560.0000345 magnetization
augmentation part 41.6727698 magnetization
Broyden mixing:
rms(total) = 0.15222E+00 rms(broyden)= 0.15185E+00
rms(prec ) = 0.17138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1125
2.5019 1.1102 1.1102 0.6088 0.2315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.31181291
-Hartree energ DENC = -78005.59964888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84796009
PAW double counting = 83010.74065293 -82614.34483044
entropy T*S EENTRO = 0.08609269
eigenvalues EBANDS = -5284.18400794
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42479765 eV
energy without entropy = -846.51089034 energy(sigma->0) = -846.45349521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.2258134E-01 (-0.2184664E-02)
number of electron 560.0000345 magnetization
augmentation part 41.6715881 magnetization
Broyden mixing:
rms(total) = 0.13475E+00 rms(broyden)= 0.13470E+00
rms(prec ) = 0.15541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1620
2.4860 1.3000 1.0259 1.0259 0.5671 0.5671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.31181291
-Hartree energ DENC = -78005.87908378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.87238656
PAW double counting = 82998.11034191 -82601.70416952
entropy T*S EENTRO = 0.10924019
eigenvalues EBANDS = -5283.93991557
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40221631 eV
energy without entropy = -846.51145650 energy(sigma->0) = -846.43862971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4623
total energy-change (2. order) :-0.7227688E-02 (-0.8016229E-02)
number of electron 560.0000345 magnetization
augmentation part 41.6670279 magnetization
Broyden mixing:
rms(total) = 0.11590E+00 rms(broyden)= 0.11530E+00
rms(prec ) = 0.13056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0743
2.5228 1.3589 1.0207 0.9469 0.5773 0.5773 0.5163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.31181291
-Hartree energ DENC = -78013.14653651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.00731459
PAW double counting = 82794.99392121 -82398.57845978
entropy T*S EENTRO = 0.10512937
eigenvalues EBANDS = -5276.81979677
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40944400 eV
energy without entropy = -846.51457337 energy(sigma->0) = -846.44448712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.9679094E-02 (-0.4668428E-02)
number of electron 560.0000345 magnetization
augmentation part 41.6655076 magnetization
Broyden mixing:
rms(total) = 0.12615E+00 rms(broyden)= 0.12595E+00
rms(prec ) = 0.14964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0474
2.5316 1.3684 1.0318 0.9479 0.8171 0.8171 0.4328 0.4328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.31181291
-Hartree energ DENC = -78025.77751683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17781842
PAW double counting = 82666.88138071 -82270.40851696
entropy T*S EENTRO = 0.12257525
eigenvalues EBANDS = -5264.42448939
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39976491 eV
energy without entropy = -846.52234015 energy(sigma->0) = -846.44062332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) : 0.1757436E-01 (-0.3185702E-02)
number of electron 560.0000345 magnetization
augmentation part 41.6658204 magnetization
Broyden mixing:
rms(total) = 0.11783E+00 rms(broyden)= 0.11765E+00
rms(prec ) = 0.14006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0441
2.5393 1.1721 1.1721 1.3479 1.0595 0.9176 0.4667 0.4667 0.2548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.31181291
-Hartree energ DENC = -78031.83696304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23209583
PAW double counting = 82590.09565023 -82193.59407635
entropy T*S EENTRO = 0.13132374
eigenvalues EBANDS = -5258.43920483
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38219055 eV
energy without entropy = -846.51351428 energy(sigma->0) = -846.42596512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3876
total energy-change (2. order) :-0.2133487E-01 (-0.2369507E-01)
number of electron 560.0000348 magnetization
augmentation part 41.6674233 magnetization
Broyden mixing:
rms(total) = 0.20222E+00 rms(broyden)= 0.20104E+00
rms(prec ) = 0.23341E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9537
2.5547 1.5511 0.9909 0.9909 0.9684 0.9684 0.4808 0.4808 0.3449 0.2065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.31181291
-Hartree energ DENC = -78040.66895410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29910593
PAW double counting = 82472.08752884 -82075.53994918
entropy T*S EENTRO = 0.12047644
eigenvalues EBANDS = -5249.73071724
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40352542 eV
energy without entropy = -846.52400186 energy(sigma->0) = -846.44368423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) : 0.2646318E-01 (-0.1631281E-02)
number of electron 560.0000347 magnetization
augmentation part 41.6683698 magnetization
Broyden mixing:
rms(total) = 0.15840E+00 rms(broyden)= 0.15838E+00
rms(prec ) = 0.18387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9321
2.5738 1.8265 1.0009 1.0009 0.7038 0.7038 0.6574 0.6574 0.4483 0.4483
0.2316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.31181291
-Hartree energ DENC = -78046.70438117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35105699
PAW double counting = 82446.08073973 -82049.52595705
entropy T*S EENTRO = 0.12757606
eigenvalues EBANDS = -5243.73508070
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37706224 eV
energy without entropy = -846.50463830 energy(sigma->0) = -846.41958759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4056
total energy-change (2. order) : 0.1380789E-01 (-0.1383119E-02)
number of electron 560.0000346 magnetization
augmentation part 41.6647075 magnetization
Broyden mixing:
rms(total) = 0.86911E-01 rms(broyden)= 0.86629E-01
rms(prec ) = 0.10194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9644
2.5990 2.1449 1.0598 1.0598 0.7733 0.7733 0.8886 0.4469 0.4469 0.5733
0.5733 0.2337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.31181291
-Hartree energ DENC = -78054.13429412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40798156
PAW double counting = 82396.60332109 -82000.03860948
entropy T*S EENTRO = 0.12951309
eigenvalues EBANDS = -5236.36015039
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36325435 eV
energy without entropy = -846.49276744 energy(sigma->0) = -846.40642538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) :-0.9037336E-03 (-0.1091868E-02)
number of electron 560.0000345 magnetization
augmentation part 41.6650597 magnetization
Broyden mixing:
rms(total) = 0.43011E-01 rms(broyden)= 0.42126E-01
rms(prec ) = 0.54545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9687
2.6066 2.3134 0.7713 0.7713 1.0806 1.0806 0.9118 0.7535 0.7535 0.4465
0.4465 0.4245 0.2325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.31181291
-Hartree energ DENC = -78065.82664474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45734351
PAW double counting = 82310.08484129 -81913.49428863
entropy T*S EENTRO = 0.13577674
eigenvalues EBANDS = -5224.75017016
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36415809 eV
energy without entropy = -846.49993483 energy(sigma->0) = -846.40941700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1729261E-02 (-0.2722145E-02)
number of electron 560.0000344 magnetization
augmentation part 41.6655530 magnetization
Broyden mixing:
rms(total) = 0.41640E-01 rms(broyden)= 0.41213E-01
rms(prec ) = 0.49592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9732
2.5998 2.5094 1.0864 1.0864 0.9964 0.9964 0.7558 0.7558 0.7981 0.4455
0.4455 0.4579 0.4579 0.2334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.31181291
-Hartree energ DENC = -78072.36834298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48492191
PAW double counting = 82269.70301367 -81873.10109558
entropy T*S EENTRO = 0.14031773
eigenvalues EBANDS = -5218.25368600
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36588735 eV
energy without entropy = -846.50620507 energy(sigma->0) = -846.41265992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2967
total energy-change (2. order) :-0.9187668E-03 (-0.5077149E-03)
number of electron 560.0000344 magnetization
augmentation part 41.6639119 magnetization
Broyden mixing:
rms(total) = 0.42476E-01 rms(broyden)= 0.42438E-01
rms(prec ) = 0.50195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9829
2.6582 2.4773 0.7719 0.7719 1.1595 1.1595 1.0510 1.0510 0.4468 0.4468
0.8439 0.6237 0.6237 0.4254 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.31181291
-Hartree energ DENC = -78079.50985147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51852958
PAW double counting = 82246.56640925 -81849.95599070
entropy T*S EENTRO = 0.14063720
eigenvalues EBANDS = -5211.15552388
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36680611 eV
energy without entropy = -846.50744332 energy(sigma->0) = -846.41368518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3822
total energy-change (2. order) :-0.3510734E-03 (-0.8076932E-03)
number of electron 560.0000345 magnetization
augmentation part 41.6642692 magnetization
Broyden mixing:
rms(total) = 0.19980E-01 rms(broyden)= 0.19792E-01
rms(prec ) = 0.24773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0464
2.9984 2.5705 1.9661 0.7802 0.7802 1.0482 1.0482 0.9218 0.9218 0.7814
0.7814 0.4470 0.4470 0.5319 0.4852 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.31181291
-Hartree energ DENC = -78087.06477724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53772631
PAW double counting = 82266.87575528 -81870.25688735
entropy T*S EENTRO = 0.13977168
eigenvalues EBANDS = -5203.62772976
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36715719 eV
energy without entropy = -846.50692887 energy(sigma->0) = -846.41374775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.3857623E-02 (-0.3219587E-03)
number of electron 560.0000345 magnetization
augmentation part 41.6649640 magnetization
Broyden mixing:
rms(total) = 0.14374E-01 rms(broyden)= 0.14069E-01
rms(prec ) = 0.17744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0637
3.4381 2.6187 2.0380 0.7790 0.7790 1.1131 1.1131 1.0396 0.9207 0.9207
0.4470 0.4470 0.6106 0.6106 0.4997 0.4754 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.31181291
-Hartree energ DENC = -78095.22121435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56332831
PAW double counting = 82270.42341716 -81873.79738093
entropy T*S EENTRO = 0.14021586
eigenvalues EBANDS = -5195.50836475
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37101481 eV
energy without entropy = -846.51123067 energy(sigma->0) = -846.41775343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2519250E-02 (-0.2068318E-03)
number of electron 560.0000345 magnetization
augmentation part 41.6648904 magnetization
Broyden mixing:
rms(total) = 0.26681E-01 rms(broyden)= 0.26605E-01
rms(prec ) = 0.30488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1045
4.2445 2.6008 2.0582 0.7835 0.7835 1.2096 1.2096 1.0562 0.8779 0.8779
0.4470 0.4470 0.7822 0.6221 0.6221 0.5633 0.4616 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.31181291
-Hartree energ DENC = -78099.17733778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57834170
PAW double counting = 82275.25934212 -81878.63482714
entropy T*S EENTRO = 0.13971516
eigenvalues EBANDS = -5191.56775202
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37353406 eV
energy without entropy = -846.51324922 energy(sigma->0) = -846.42010578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) :-0.1280768E-02 (-0.9819080E-04)
number of electron 560.0000345 magnetization
augmentation part 41.6636947 magnetization
Broyden mixing:
rms(total) = 0.99045E-02 rms(broyden)= 0.98109E-02
rms(prec ) = 0.11117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1307
4.4585 2.6113 1.9616 1.6116 0.7837 0.7837 1.0111 1.0111 1.1135 1.1135
0.4470 0.4470 0.8410 0.7118 0.7118 0.5860 0.5860 0.4591 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.31181291
-Hartree energ DENC = -78103.32962026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59266866
PAW double counting = 82286.37546826 -81889.75453531
entropy T*S EENTRO = 0.14071920
eigenvalues EBANDS = -5187.42849929
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37481483 eV
energy without entropy = -846.51553403 energy(sigma->0) = -846.42172123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1168571E-02 (-0.9638268E-04)
number of electron 560.0000345 magnetization
augmentation part 41.6632716 magnetization
Broyden mixing:
rms(total) = 0.71689E-02 rms(broyden)= 0.70171E-02
rms(prec ) = 0.81501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1354
4.8012 2.6465 2.3197 1.3893 0.7846 0.7846 1.0250 1.0250 1.0496 1.0496
0.9145 0.9145 0.4470 0.4470 0.6561 0.6561 0.5862 0.5169 0.4621 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.31181291
-Hartree energ DENC = -78104.75234797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59254642
PAW double counting = 82291.22130253 -81894.60312541
entropy T*S EENTRO = 0.14139990
eigenvalues EBANDS = -5186.00474276
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37598340 eV
energy without entropy = -846.51738330 energy(sigma->0) = -846.42311670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) :-0.6334111E-03 (-0.3867285E-04)
number of electron 560.0000345 magnetization
augmentation part 41.6636998 magnetization
Broyden mixing:
rms(total) = 0.45953E-02 rms(broyden)= 0.45502E-02
rms(prec ) = 0.53506E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1812
5.5635 2.7032 2.3617 1.7096 0.7845 0.7845 1.1588 1.1588 0.4470 0.4470
0.8647 0.8647 0.9026 0.9026 0.8248 0.8248 0.6316 0.6316 0.5448 0.4616
0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.31181291
-Hartree energ DENC = -78105.19574556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58894375
PAW double counting = 82296.23395989 -81899.61622962
entropy T*S EENTRO = 0.14077504
eigenvalues EBANDS = -5185.55730421
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37661681 eV
energy without entropy = -846.51739185 energy(sigma->0) = -846.42354182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2886
total energy-change (2. order) :-0.6099179E-03 (-0.1555862E-04)
number of electron 560.0000345 magnetization
augmentation part 41.6635515 magnetization
Broyden mixing:
rms(total) = 0.39086E-02 rms(broyden)= 0.38798E-02
rms(prec ) = 0.46642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2423
6.5163 2.6356 2.4037 2.4037 0.7844 0.7844 1.3368 0.9334 0.9334 1.0692
1.0692 0.4470 0.4470 0.8305 0.8305 0.7025 0.7025 0.6310 0.6310 0.5437
0.4620 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.31181291
-Hartree energ DENC = -78106.32381822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58912638
PAW double counting = 82299.03848467 -81902.42183055
entropy T*S EENTRO = 0.14111110
eigenvalues EBANDS = -5184.42928401
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37722673 eV
energy without entropy = -846.51833783 energy(sigma->0) = -846.42426376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2553
total energy-change (2. order) :-0.3831565E-03 (-0.5628318E-05)
number of electron 560.0000345 magnetization
augmentation part 41.6636984 magnetization
Broyden mixing:
rms(total) = 0.26046E-02 rms(broyden)= 0.25890E-02
rms(prec ) = 0.29829E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2583
7.0804 2.9538 2.5664 1.9580 1.4011 0.7844 0.7844 1.1035 1.1035 0.4470
0.4470 0.8974 0.8974 0.9115 0.9115 0.7939 0.7162 0.7162 0.6143 0.6143
0.5446 0.4620 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.31181291
-Hartree energ DENC = -78106.87487652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58860693
PAW double counting = 82298.28597854 -81901.66929082
entropy T*S EENTRO = 0.14125448
eigenvalues EBANDS = -5183.87826640
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37760989 eV
energy without entropy = -846.51886436 energy(sigma->0) = -846.42469471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) :-0.1331631E-03 (-0.3887632E-05)
number of electron 560.0000345 magnetization
augmentation part 41.6637568 magnetization
Broyden mixing:
rms(total) = 0.99757E-03 rms(broyden)= 0.96370E-03
rms(prec ) = 0.11381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
7.1787 3.0127 2.5836 1.8537 1.8537 0.7844 0.7844 0.9033 0.9033 1.1314
1.1314 1.0796 1.0796 0.4470 0.4470 0.7650 0.7650 0.6734 0.6734 0.6741
0.6741 0.5495 0.4616 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.31181291
-Hartree energ DENC = -78106.86565324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58806613
PAW double counting = 82299.91541444 -81903.29892315
entropy T*S EENTRO = 0.14096826
eigenvalues EBANDS = -5183.88659938
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37774305 eV
energy without entropy = -846.51871130 energy(sigma->0) = -846.42473247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) :-0.1102331E-03 (-0.1704473E-05)
number of electron 560.0000345 magnetization
augmentation part 41.6636619 magnetization
Broyden mixing:
rms(total) = 0.10653E-02 rms(broyden)= 0.10623E-02
rms(prec ) = 0.12288E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3088
7.5407 3.5033 2.6142 1.9760 1.9760 0.7844 0.7844 0.4470 0.4470 0.8844
0.8844 1.0491 1.0491 1.1456 0.9745 0.9216 0.9216 0.7347 0.7347 0.8306
0.6361 0.6361 0.5493 0.4617 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.31181291
-Hartree energ DENC = -78106.91035256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58869430
PAW double counting = 82299.40502170 -81902.78827028
entropy T*S EENTRO = 0.14084375
eigenvalues EBANDS = -5183.84277409
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37785328 eV
energy without entropy = -846.51869703 energy(sigma->0) = -846.42480120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.5086543E-04 (-0.1208806E-05)
number of electron 560.0000345 magnetization
augmentation part 41.6636648 magnetization
Broyden mixing:
rms(total) = 0.63606E-03 rms(broyden)= 0.62632E-03
rms(prec ) = 0.71799E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3193
7.5595 3.5104 2.5878 2.2404 2.2404 0.7844 0.7844 1.1521 1.1521 1.0899
1.0899 1.0391 1.0391 0.8915 0.8915 0.4470 0.4470 0.7428 0.7428 0.6859
0.6859 0.6288 0.6288 0.5450 0.4617 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.31181291
-Hartree energ DENC = -78106.94236673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58837795
PAW double counting = 82299.34203571 -81902.72530895
entropy T*S EENTRO = 0.14089885
eigenvalues EBANDS = -5183.81052487
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37790415 eV
energy without entropy = -846.51880300 energy(sigma->0) = -846.42487043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1407490E-04 (-0.2424125E-06)
number of electron 560.0000345 magnetization
augmentation part 41.6636621 magnetization
Broyden mixing:
rms(total) = 0.50547E-03 rms(broyden)= 0.50518E-03
rms(prec ) = 0.57507E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3538
7.7378 3.8657 2.6044 2.4103 2.4103 0.7844 0.7844 1.2663 1.2663 0.4470
0.4470 1.1173 1.1173 0.9069 0.9069 1.0734 1.0734 0.8660 0.7462 0.7462
0.7323 0.7323 0.6344 0.6344 0.5470 0.4617 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.31181291
-Hartree energ DENC = -78106.90850348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58843744
PAW double counting = 82299.20762547 -81902.59081606
entropy T*S EENTRO = 0.14085589
eigenvalues EBANDS = -5183.84450138
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37791822 eV
energy without entropy = -846.51877411 energy(sigma->0) = -846.42487018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.9774936E-05 (-0.1693019E-06)
number of electron 560.0000345 magnetization
augmentation part 41.6636621 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.31181291
-Hartree energ DENC = -78106.90659818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58836183
PAW double counting = 82298.74786557 -81902.13091199
entropy T*S EENTRO = 0.14082878
eigenvalues EBANDS = -5183.84645790
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37792800 eV
energy without entropy = -846.51875678 energy(sigma->0) = -846.42487092
--------------------------------------------------------------------------------------------------------
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 -90.0821 2 -90.0923 3 -90.1544 4 -89.8915 5 -89.9646
6 -90.0805 7 -90.2653 8 -90.0207 9 -90.0433 10 -89.6947
11 -89.8915 12 -90.2243 13 -90.0783 14 -89.9808 15 -90.2085
16 -90.0508 17 -90.9887 18 -89.8955 19 -90.1739 20 -90.0457
21 -90.2377 22 -89.9994 23 -89.9717 24 -90.5094 25 -89.8965
26 -90.3439 27 -90.0569 28 -91.0711 29 -90.6389 30 -90.4156
31 -90.3535 32 -75.4444 33 -76.0891 34 -75.9643 35 -76.0153
36 -76.4422 37 -75.9275 38 -75.9574 39 -75.5850 40 -75.9577
41 -76.0975 42 -75.9796 43 -75.6803 44 -75.9553 45 -76.2404
46 -75.9288 47 -76.4967 48 -75.4260 49 -75.9200 50 -75.9181
51 -75.7148 52 -76.4301 53 -76.0297 54 -75.9765 55 -76.1088
56 -75.9650 57 -76.1053 58 -75.9756 59 -76.1414 60 -75.9137
61 -75.8802 62 -76.3233 63 -75.4327 64 -76.2600 65 -75.9225
66 -76.6957 67 -76.4747 68 -76.1897 69 -75.9186 70 -76.3854
71 -75.9754 72 -76.1944 73 -75.9698 74 -76.3291 75 -75.9992
76 -76.5226 77 -76.0485 78 -76.1578 79 -75.4304 80 -75.8694
81 -75.9012 82 -76.3553 83 -76.4803 84 -75.9843 85 -75.9512
86 -76.7472 87 -75.9847 88 -76.3317 89 -75.9816 90 -76.2414
91 -75.9278 92 -76.0959 93 -75.9453 94 -76.1013 95 -76.2775
96 -76.2145 97 -76.1496 98 -76.1926 99 -75.6455 100 -75.7576
101 -76.0532 102 -38.9259 103 -40.6753 104 -38.9388 105 -40.6557
106 -38.9080 107 -40.7013 108 -38.9264 109 -40.7088 110 -40.1825
111 -40.1954 112 -40.4332 113 -40.0480 114 -39.7593 115 -40.0615
116 -40.0520 117 -40.2409
E-fermi : -2.2743 XC(G=0): -6.1327 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1907 2.00000
2 -21.6634 2.00000
3 -21.6121 2.00000
4 -21.5067 2.00000
5 -21.4875 2.00000
6 -21.3761 2.00000
7 -21.3568 2.00000
8 -21.3183 2.00000
9 -21.2884 2.00000
10 -21.2615 2.00000
11 -21.2501 2.00000
12 -21.2280 2.00000
13 -21.1815 2.00000
14 -21.0817 2.00000
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27 -20.4466 2.00000
28 -20.4036 2.00000
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31 -20.2796 2.00000
32 -20.2517 2.00000
33 -20.2326 2.00000
34 -20.1640 2.00000
35 -20.1592 2.00000
36 -20.0900 2.00000
37 -20.0877 2.00000
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40 -20.0256 2.00000
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42 -19.9312 2.00000
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46 -19.8183 2.00000
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52 -19.7069 2.00000
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54 -19.6721 2.00000
55 -19.6590 2.00000
56 -19.6460 2.00000
57 -19.6409 2.00000
58 -19.6345 2.00000
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79 -10.5992 2.00000
80 -10.4980 2.00000
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83 -9.9230 2.00000
84 -9.9007 2.00000
85 -9.7834 2.00000
86 -9.7577 2.00000
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88 -9.7070 2.00000
89 -9.6645 2.00000
90 -9.5806 2.00000
91 -9.5319 2.00000
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93 -9.0342 2.00000
94 -8.8773 2.00000
95 -8.8638 2.00000
96 -8.7696 2.00000
97 -8.7176 2.00000
98 -8.7017 2.00000
99 -8.6238 2.00000
100 -8.6116 2.00000
101 -8.5432 2.00000
102 -8.4859 2.00000
103 -8.4180 2.00000
104 -8.3503 2.00000
105 -8.2824 2.00000
106 -8.2355 2.00000
107 -8.1856 2.00000
108 -8.1116 2.00000
109 -8.0149 2.00000
110 -7.9934 2.00000
111 -7.9873 2.00000
112 -7.9591 2.00000
113 -7.8865 2.00000
114 -7.8774 2.00000
115 -7.8503 2.00000
116 -7.8140 2.00000
117 -7.7921 2.00000
118 -7.7750 2.00000
119 -7.7397 2.00000
120 -7.7017 2.00000
121 -7.6761 2.00000
122 -7.6348 2.00000
123 -7.6205 2.00000
124 -7.5840 2.00000
125 -7.5813 2.00000
126 -7.5168 2.00000
127 -7.4955 2.00000
128 -7.4633 2.00000
129 -7.4514 2.00000
130 -7.4288 2.00000
131 -7.4208 2.00000
132 -7.3755 2.00000
133 -7.3360 2.00000
134 -7.3099 2.00000
135 -7.3016 2.00000
136 -7.2046 2.00000
137 -7.1604 2.00000
138 -7.1379 2.00000
139 -6.9587 2.00000
140 -6.8765 2.00000
141 -6.7171 2.00000
142 -6.3428 2.00000
143 -6.0482 2.00000
144 -5.8196 2.00000
145 -5.7112 2.00000
146 -5.6774 2.00000
147 -5.6335 2.00000
148 -5.5774 2.00000
149 -5.4944 2.00000
150 -5.4648 2.00000
151 -5.4137 2.00000
152 -5.3894 2.00000
153 -5.3635 2.00000
154 -5.3278 2.00000
155 -5.3073 2.00000
156 -5.2778 2.00000
157 -5.2553 2.00000
158 -5.2460 2.00000
159 -5.2206 2.00000
160 -5.2028 2.00000
161 -5.1838 2.00000
162 -5.1365 2.00000
163 -5.1157 2.00000
164 -5.1133 2.00000
165 -5.0973 2.00000
166 -5.0739 2.00000
167 -5.0685 2.00000
168 -4.9671 2.00000
169 -4.9534 2.00000
170 -4.9320 2.00000
171 -4.9011 2.00000
172 -4.8874 2.00000
173 -4.8605 2.00000
174 -4.8219 2.00000
175 -4.8033 2.00000
176 -4.7944 2.00000
177 -4.7679 2.00000
178 -4.7326 2.00000
179 -4.6908 2.00000
180 -4.6770 2.00000
181 -4.6531 2.00000
182 -4.6291 2.00000
183 -4.6196 2.00000
184 -4.6147 2.00000
185 -4.5600 2.00000
186 -4.5444 2.00000
187 -4.5393 2.00000
188 -4.5162 2.00000
189 -4.5145 2.00000
190 -4.4941 2.00000
191 -4.4898 2.00000
192 -4.4144 2.00000
193 -4.4076 2.00000
194 -4.3891 2.00000
195 -4.3780 2.00000
196 -4.3752 2.00000
197 -4.3309 2.00000
198 -4.3240 2.00000
199 -4.3007 2.00000
200 -4.2606 2.00000
201 -4.2278 2.00000
202 -4.1916 2.00000
203 -4.1606 2.00000
204 -4.1406 2.00000
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57525.01030 57576.81205-69012.69923 -0.50008 306.57993 -173.29028
Hartree 67649.31493 67341.71385-56884.03938 23.48237 295.48537 -65.32363
E(xc) -2610.86880 -2608.90512 -2610.53028 0.82738 -0.12247 -0.41132
Local ************************118006.88898 1.18749 -604.86451 196.74077
n-local -802.95692 -795.63662 -778.27067 -9.24904 -0.69782 -3.03343
augment 337.20304 331.05631 328.71561 -0.35370 0.34432 2.92211
Kinetic 10560.91582 10462.25703 10422.75280 -7.67518 3.73655 43.81964
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.0717688 -27.3900692 -43.5849801 7.7192393 0.4613572 1.4238538
in kB -11.5755570 -19.7274683 -31.3917174 5.5597175 0.3322886 1.0255188
external PRESSURE = -20.8982476 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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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.923E+02 -.825E+02 0.445E+02 0.256E-12 0.966E-12 0.227E-12 0.923E+02 0.825E+02 -.444E+02 -.756E-05 0.916E-03 -.525E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.032969 0.044824 0.013688
3.58959 1.21708 7.20073 -0.065485 -0.049907 0.021800
2.96590 0.86931 14.27645 -0.007671 0.100770 0.009650
0.92656 3.88259 3.51145 -0.030124 0.001607 0.090877
0.85831 3.73111 10.84176 0.038258 0.342479 -0.431600
3.37277 3.62283 5.36114 0.018780 0.009166 0.068425
3.33832 3.42115 12.59681 -0.052933 0.194664 0.068942
1.20356 6.15965 8.95365 -0.036926 -0.125054 0.095059
3.64701 6.09212 7.18926 0.023987 0.013348 0.111256
3.10786 5.82920 14.43780 -0.233425 -0.003045 -1.197248
1.05408 8.74028 3.43899 0.010588 0.005350 0.101139
0.80825 8.54511 10.86511 0.326905 -0.110057 -0.019085
3.45220 8.50379 5.35799 -0.001515 -0.043800 0.087829
3.31965 8.19850 12.61967 0.029978 -0.418098 0.156659
6.03615 1.69686 9.06506 0.068379 -0.083050 -0.233082
8.42030 0.97298 7.22532 0.074472 -0.000438 -0.010704
7.91263 1.19007 14.45299 -0.000876 0.106218 -0.009529
5.76205 3.60490 3.48479 0.011152 0.025412 0.088142
5.79472 4.14746 10.80471 -0.165852 0.878827 -0.273009
8.20043 3.39586 5.38124 0.035356 0.000595 0.096935
8.11702 3.44631 12.56091 -0.057043 0.012974 0.038203
6.10805 6.62384 9.02796 -0.048346 -0.077794 0.099582
8.48264 5.90085 7.15209 -0.002157 0.030592 0.082867
7.91050 6.39592 15.29616 0.398897 0.051362 -0.102894
5.83325 8.48218 3.46283 -0.000360 0.019690 0.095022
5.69748 9.02149 10.85720 0.418831 -0.667164 0.551675
8.29882 8.29484 5.30974 0.012279 -0.015380 0.125177
8.14399 8.34026 12.77358 -0.009191 -0.098664 0.066030
9.39995 3.78479 15.24266 -0.149857 0.062898 -0.020778
5.29434 2.15096 15.29804 -0.035376 -0.174944 -0.271049
5.90888 4.84103 16.86413 0.018616 -0.281725 0.220948
0.64439 0.17696 2.42622 -0.009298 -0.008510 -0.036287
0.74100 0.30869 10.27768 -0.118858 -0.004261 -0.055313
2.88448 2.37469 6.29324 -0.004323 0.039597 -0.018646
2.97594 1.84758 12.95153 -0.013013 -0.195770 0.156849
1.45151 2.64674 2.52576 0.008043 0.004935 -0.046523
1.46876 2.72366 9.72716 -0.033405 -0.080686 -0.023853
4.02164 4.79926 6.28100 0.010630 -0.108783 -0.058652
3.46523 4.30929 13.96986 -0.073024 0.133293 -0.013746
4.47974 3.03892 4.31776 0.056132 -0.022570 -0.050982
4.31661 3.68215 11.26569 -0.464810 -0.642698 1.391071
2.11706 4.27240 4.55941 -0.070742 0.018199 -0.054591
1.88460 3.96220 12.05373 -0.118325 -0.031573 -0.090666
2.55190 0.71329 8.35220 0.037751 -0.000339 -0.023658
1.47199 0.72060 14.92485 0.045409 -0.002037 -0.047737
0.08341 1.43866 7.87971 -0.019276 0.024421 -0.031334
8.73056 2.25541 15.41561 -0.026731 -0.008020 -0.005227
0.44175 5.09899 2.57529 0.006751 -0.001285 -0.022673
0.63773 5.16482 10.10864 -0.230926 0.093648 -0.309549
2.95125 7.26048 6.28911 -0.022578 0.083183 -0.067298
3.66635 6.71240 13.15513 -0.213350 -0.067373 0.238655
1.56248 7.45987 2.50371 0.004151 -0.015441 -0.039086
1.35048 7.61258 9.66019 -0.041676 0.086828 0.043934
4.05657 9.69745 6.29069 0.017943 -0.061342 -0.040822
3.63339 9.19335 13.86428 0.005886 0.240274 0.091724
4.59099 7.91576 4.35308 0.061779 0.007158 -0.043923
4.23281 8.50859 11.33557 0.485723 0.273057 -0.554745
2.22236 9.13945 4.50719 -0.067858 0.020421 -0.056665
1.77496 8.44296 12.17607 -0.199847 0.068118 -0.082062
2.64685 5.65476 8.40204 0.024393 0.020664 -0.054047
0.22681 6.28753 7.66557 0.005190 0.041260 -0.049005
9.04392 5.29084 15.88289 -0.138481 -0.149705 0.005936
5.38392 9.65427 2.45359 0.029237 -0.018555 -0.032527
5.55520 0.81078 10.34841 0.080417 -0.058557 0.260189
7.91224 1.92803 6.01403 -0.024186 0.061884 -0.025699
7.62199 1.95242 13.02319 -0.037994 -0.035061 0.074108
6.28554 2.33641 2.54176 -0.005589 -0.008242 -0.038329
6.36658 3.19261 9.61539 0.059520 -0.049881 0.195960
8.51294 4.36385 6.64820 -0.007818 -0.108227 -0.088096
8.93044 4.18717 13.73263 0.003453 0.008684 0.015893
9.44878 3.23774 4.36018 0.095748 -0.017896 -0.079155
9.16950 3.21020 11.41731 1.259888 -0.294424 -1.858144
6.92645 3.97821 4.56292 -0.073237 0.020940 -0.053504
6.83144 4.25855 12.05660 -0.045294 0.009399 -0.001092
7.34095 0.97883 8.43504 -0.105462 0.032005 0.073441
6.49527 0.97414 15.27053 0.091560 0.117597 0.100106
4.89956 1.84076 7.92183 0.042113 0.014867 0.058039
3.85186 1.44749 15.53372 -0.266605 -0.111315 -0.007423
5.34721 4.79373 2.48188 0.014679 0.009862 -0.051707
5.67529 5.67096 10.26805 -0.180421 0.025065 -0.308635
7.99725 6.80777 5.89551 -0.019871 0.073977 -0.066959
8.05584 6.99494 13.74937 -0.128716 0.134641 -0.117673
6.32564 7.19929 2.52386 0.010423 -0.001176 -0.035830
6.26555 8.12359 9.63228 -0.018196 0.120886 -0.048768
8.61515 9.23336 6.60173 0.005200 -0.072634 -0.059970
8.62797 9.53676 13.90573 -0.118055 0.015187 0.076062
9.54610 8.16156 4.28925 0.096638 -0.006242 -0.075416
9.07397 8.10290 11.39116 -0.808603 0.219052 1.858186
7.02883 8.89158 4.49465 -0.087660 0.052021 -0.078722
6.70932 8.85023 12.16810 -0.047064 0.000866 0.017536
7.51065 6.08997 8.43386 -0.007309 -0.013373 -0.021492
6.48765 5.63567 15.52803 -0.193502 -0.075157 0.163942
5.01577 6.66898 7.83504 -0.028812 0.016762 -0.076281
3.90422 6.01903 15.82999 0.207289 0.009658 0.166881
5.41363 3.34866 16.35746 0.034205 0.444563 0.301346
5.29322 2.67501 13.73323 0.009637 0.107966 -0.139399
8.09570 7.60907 16.37760 0.038176 0.217784 0.188419
1.17860 3.56047 15.75200 0.047378 0.053001 0.019128
1.55808 6.32757 14.60089 0.033639 -0.074183 0.115258
7.14037 4.39930 17.88296 0.502228 -0.010809 0.065207
4.93222 5.67436 17.93573 0.205606 -0.149651 0.768967
0.95210 1.12076 2.52247 -0.001095 -0.006544 0.006442
1.89314 2.93082 1.70904 0.006441 -0.011771 0.022143
0.88183 5.99330 2.57623 -0.001488 -0.010964 0.012176
1.99364 7.70856 1.66965 0.000834 -0.008955 0.037497
5.71907 0.84666 2.54068 0.000882 -0.016103 -0.011355
6.66177 2.60193 1.68657 0.001380 -0.005993 0.026868
5.72170 5.71592 2.54705 0.005263 -0.009363 0.009381
6.71525 7.45201 1.67072 0.007603 -0.011932 0.033783
5.98098 2.24913 13.17104 -0.052131 0.010541 0.093218
0.79174 0.16373 14.49278 0.046633 0.035092 0.016859
7.49864 8.37049 16.28786 0.010212 0.031345 0.035059
1.43175 2.61348 15.77654 -0.003635 0.008125 -0.009727
1.07247 6.00524 15.38620 -0.058494 0.087198 -0.072786
7.88890 5.01215 17.98464 -0.039705 -0.055443 -0.045328
5.21010 5.58925 18.88610 -0.061048 -0.080255 -1.066907
3.59995 6.56587 16.57242 0.016078 -0.122577 -0.113182
-----------------------------------------------------------------------------------
total drift: 0.009038 -0.013991 0.060354
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3779279965 eV
energy without entropy= -846.5187567775 energy(sigma->0) = -846.42487092
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.629 0.980 0.497 2.105
4 0.627 0.982 0.504 2.113
5 0.622 0.991 0.526 2.139
6 0.619 0.975 0.509 2.103
7 0.605 0.923 0.468 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.984 0.498 2.112
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.974 0.508 2.102
14 0.628 1.002 0.530 2.161
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.946 0.470 2.034
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.520 2.118
21 0.637 1.036 0.561 2.234
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.619 0.939 0.464 2.022
25 0.629 0.982 0.501 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.519 2.116
28 0.598 0.887 0.428 1.913
29 0.622 0.951 0.469 2.042
30 0.624 0.974 0.495 2.093
31 0.612 0.924 0.451 1.987
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.971 0.006 4.214
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.236 2.992 0.006 4.234
40 1.235 2.990 0.006 4.230
41 1.235 2.975 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.238 2.998 0.006 4.241
44 1.235 2.992 0.006 4.232
45 1.239 2.968 0.010 4.217
46 1.230 3.006 0.005 4.241
47 1.236 2.958 0.006 4.200
48 1.238 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.981 0.006 4.226
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.242 2.987 0.007 4.235
56 1.235 2.990 0.006 4.231
57 1.233 3.007 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.233 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.947 0.006 4.195
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.023 0.006 4.261
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 1.241 2.948 0.007 4.196
77 1.231 3.005 0.005 4.241
78 1.242 2.975 0.007 4.224
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.963 0.004 4.195
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.946 0.005 4.185
87 1.229 3.008 0.004 4.242
88 1.238 2.958 0.006 4.201
89 1.233 2.993 0.005 4.232
90 1.229 2.980 0.004 4.213
91 1.231 3.009 0.005 4.245
92 1.240 2.970 0.006 4.216
93 1.230 3.008 0.005 4.243
94 1.239 2.989 0.010 4.238
95 1.227 2.998 0.004 4.230
96 1.246 2.979 0.010 4.235
97 1.244 2.958 0.011 4.212
98 1.246 2.957 0.011 4.214
99 1.245 2.959 0.011 4.215
100 1.245 2.953 0.011 4.208
101 1.247 2.932 0.010 4.189
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.147 0.006 0.000 0.153
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.153 0.006 0.000 0.159
116 0.148 0.005 0.000 0.153
117 0.150 0.006 0.000 0.156
--------------------------------------------------
tot 108.11 239.22 16.07 363.41
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1087.323
User time (sec): 880.514
System time (sec): 206.809
Elapsed time (sec): 1088.122
Maximum memory used (kb): 947644.
Average memory used (kb): N/A
Minor page faults: 362425
Major page faults: 0
Voluntary context switches: 27632