./iterations/neb0_image08_iter53_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 13:56:59
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.090 0.610- 55 1.63 45 1.63 78 1.64 35 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.350 0.537- 39 1.63 43 1.64 35 1.66 41 1.66
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.316 0.597 0.614- 39 1.62 94 1.62 51 1.63 99 1.64
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.340 0.842 0.539- 51 1.61 57 1.61 55 1.63 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.124 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.813 0.658 0.654- 92 1.63 97 1.64 82 1.67 62 1.68
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.856 0.546- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.541 0.223 0.653- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.608 0.495 0.721- 95 1.64 92 1.66 100 1.66 101 1.67
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.304 0.189 0.553- 3 1.64 7 1.66
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.354 0.442 0.595- 10 1.62 7 1.63
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.66
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.406 0.514- 5 1.60 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.150 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.373 0.689 0.561- 14 1.61 10 1.63
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.945 0.591- 3 1.63 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.867 0.520- 12 1.63 14 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.926 0.542 0.678- 29 1.67 24 1.68
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.201 0.556- 21 1.64 17 1.64
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.917 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.57 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.666 0.105 0.653- 17 1.65 30 1.67
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.663- 30 1.62 3 1.64
79 0.549 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.821 0.699 0.252- 23 1.62 27 1.63
82 0.824 0.719 0.587- 28 1.66 24 1.67
83 0.649 0.739 0.108- 109 0.97 25 1.66
84 0.643 0.834 0.411- 26 1.62 22 1.62
85 0.884 0.948 0.282- 16 1.62 27 1.63
86 0.882 0.979 0.594- 17 1.66 28 1.72
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.69
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.666 0.581 0.665- 24 1.63 31 1.66
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.616 0.673- 117 0.96 10 1.62
95 0.554 0.345 0.699- 30 1.61 31 1.64
96 0.542 0.277 0.586- 110 0.98 30 1.65
97 0.834 0.784 0.700- 112 0.97 24 1.64
98 0.120 0.367 0.672- 113 0.98 29 1.62
99 0.158 0.649 0.623- 114 0.98 10 1.64
100 0.737 0.452 0.764- 115 0.97 31 1.66
101 0.503 0.579 0.765- 116 0.98 31 1.67
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.612 0.231 0.563- 96 0.98
111 0.081 0.017 0.619- 45 0.98
112 0.770 0.860 0.696- 97 0.97
113 0.147 0.270 0.673- 98 0.98
114 0.109 0.617 0.657- 99 0.98
115 0.810 0.519 0.767- 100 0.97
116 0.537 0.572 0.804- 101 0.98
117 0.370 0.666 0.706- 94 0.96
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.303386280 0.089987090 0.609618560
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341667760 0.350384630 0.536887410
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.316222650 0.597435780 0.613946530
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340039490 0.841726450 0.538638520
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.810616910 0.123667550 0.617407690
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832738480 0.353948010 0.536150830
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.812940950 0.658407300 0.653736710
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834757120 0.855902110 0.545537780
0.963607520 0.388885090 0.650652950
0.540953980 0.222893570 0.652805420
0.608389290 0.495215660 0.720821030
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.304449470 0.189074450 0.552947740
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.353531320 0.441939420 0.594976670
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192520170 0.406455690 0.514325740
0.261885800 0.073200270 0.356510000
0.150343370 0.074091590 0.637137170
0.008559350 0.147641230 0.336342060
0.896330820 0.231494930 0.658264230
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.372898950 0.688801800 0.560509370
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373389860 0.945004940 0.591492510
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181051390 0.867287370 0.519881200
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.925589480 0.541946730 0.678445890
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.781133280 0.201030550 0.556249600
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916574110 0.429790770 0.586080210
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700684910 0.437324690 0.514665920
0.753356380 0.100451130 0.360046030
0.665889340 0.105348490 0.652992960
0.502812360 0.188906410 0.338139770
0.393312600 0.149684780 0.663226580
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.823680130 0.718704760 0.587270310
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.881806260 0.978719870 0.594439910
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687602130 0.908212070 0.519429140
0.770772090 0.624976230 0.359995680
0.666471360 0.580901730 0.664666910
0.514737690 0.684396840 0.334435130
0.401669540 0.615571860 0.672990480
0.553602580 0.345088910 0.698682510
0.542142550 0.276830960 0.586041210
0.833595920 0.783661470 0.699672910
0.120337980 0.367003880 0.672263590
0.157749020 0.649203690 0.623039090
0.736890140 0.451978620 0.763839760
0.503444350 0.579039170 0.764895540
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
0.612394600 0.230769620 0.562747110
0.081190950 0.016648250 0.618618720
0.770175480 0.860131800 0.695927840
0.146812560 0.269920160 0.673460140
0.108801380 0.617383730 0.656972250
0.810358060 0.518679420 0.767442020
0.537210290 0.572336880 0.804132480
0.370031610 0.666462010 0.705710860
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
0.30338628 0.08998709 0.60961856
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34166776 0.35038463 0.53688741
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31622265 0.59743578 0.61394653
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34003949 0.84172645 0.53863852
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81061691 0.12366755 0.61740769
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83273848 0.35394801 0.53615083
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81294095 0.65840730 0.65373671
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83475712 0.85590211 0.54553778
0.96360752 0.38888509 0.65065295
0.54095398 0.22289357 0.65280542
0.60838929 0.49521566 0.72082103
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30444947 0.18907445 0.55294774
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35353132 0.44193942 0.59497667
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19252017 0.40645569 0.51432574
0.26188580 0.07320027 0.35651000
0.15034337 0.07409159 0.63713717
0.00855935 0.14764123 0.33634206
0.89633082 0.23149493 0.65826423
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37289895 0.68880180 0.56050937
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37338986 0.94500494 0.59149251
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18105139 0.86728737 0.51988120
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92558948 0.54194673 0.67844589
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78113328 0.20103055 0.55624960
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91657411 0.42979077 0.58608021
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70068491 0.43732469 0.51466592
0.75335638 0.10045113 0.36004603
0.66588934 0.10534849 0.65299296
0.50281236 0.18890641 0.33813977
0.39331260 0.14968478 0.66322658
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82368013 0.71870476 0.58727031
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88180626 0.97871987 0.59443991
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68760213 0.90821207 0.51942914
0.77077209 0.62497623 0.35999568
0.66647136 0.58090173 0.66466691
0.51473769 0.68439684 0.33443513
0.40166954 0.61557186 0.67299048
0.55360258 0.34508891 0.69868251
0.54214255 0.27683096 0.58604121
0.83359592 0.78366147 0.69967291
0.12033798 0.36700388 0.67226359
0.15774902 0.64920369 0.62303909
0.73689014 0.45197862 0.76383976
0.50344435 0.57903917 0.76489554
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
0.61239460 0.23076962 0.56274711
0.08119095 0.01664825 0.61861872
0.77017548 0.86013180 0.69592784
0.14681256 0.26992016 0.67346014
0.10880138 0.61738373 0.65697225
0.81035806 0.51867942 0.76744202
0.53721029 0.57233688 0.80413248
0.37003161 0.66646201 0.70571086
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.95629300 0.87686300 14.28194855
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32931999 3.41425996 12.57802644
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.08137469 5.82160542 14.38334284
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31345360 8.20205188 12.61905088
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.89891057 1.20505618 14.46442979
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11447023 3.44898267 12.56077008
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92155676 6.41573142 15.31553445
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13414050 8.34018405 12.78068454
9.38970003 3.78942076 15.24328910
5.27122869 2.17194627 15.29371648
5.92833993 4.82553986 16.88716443
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96665306 1.84240194 12.95428271
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.44492231 4.30639913 13.93892303
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87597814 3.96063431 12.04945885
2.55189904 0.71328685 8.35220220
1.46499391 0.72197216 14.92664573
0.08340505 1.43866339 7.87971415
8.73413434 2.25576068 15.42160374
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.63364670 6.71190516 13.13143416
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63843028 9.20843054 13.85729725
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76422268 8.45112567 12.17961039
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.01924008 5.28090236 15.89441321
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.61161264 1.95890601 13.03163763
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93139143 4.18801880 13.73049961
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82769798 4.26143172 12.05742848
7.34094564 0.97882796 8.43504318
6.48863881 1.02654940 15.29811011
4.89956454 1.84076451 7.92183033
3.83256383 1.45857640 15.53786008
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.02620276 7.00328917 13.75838090
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.59260238 9.53695960 13.92634799
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70021519 8.84990904 12.16901967
7.51064989 6.08996838 8.43386359
6.49431020 5.66049235 15.57160367
5.01576877 6.66898182 7.83503921
3.91399653 5.99832919 15.76660561
5.39448069 3.36265677 16.36851027
5.28281049 2.69752946 13.72958593
8.12282540 7.63624814 16.39171304
1.17261179 3.57620325 15.74957626
1.53715693 6.32604850 14.59636043
7.18049333 4.40422431 17.89499347
4.90572285 5.64234297 17.91972794
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
5.96736895 2.24869302 13.18385921
0.79115060 0.16222588 14.49280141
7.50483633 8.38139950 16.30397474
1.43058856 2.63018841 15.77760865
1.06019546 6.01598463 15.39133564
7.89638825 5.05417825 17.97938606
5.23474897 5.57703371 18.83895842
3.60570642 6.49421909 16.53316820
--------------------------------------------------------------------------------------------------------
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 426155. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12089. 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 1353
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) : 0.4237137E+04 (-0.2386362E+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 = 46095.58955318
-Hartree energ DENC = -76200.98678715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.99745458
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00761566
eigenvalues EBANDS = -1930.51570717
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.13681420 eV
energy without entropy = 4237.14442986 energy(sigma->0) = 4237.13935275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4665290E+04 (-0.4566225E+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 = 46095.58955318
-Hartree energ DENC = -76200.98678715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.99745458
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01097667
eigenvalues EBANDS = -6595.82461682
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.15350312 eV
energy without entropy = -428.16447980 energy(sigma->0) = -428.15716201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5147463E+03 (-0.5125555E+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 = 46095.58955318
-Hartree energ DENC = -76200.98678715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.99745458
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17323076
eigenvalues EBANDS = -7110.73317969
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.89981190 eV
energy without entropy = -943.07304266 energy(sigma->0) = -942.95755549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1226822E+02 (-0.1222221E+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 = 46095.58955318
-Hartree energ DENC = -76200.98678715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.99745458
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17851326
eigenvalues EBANDS = -7123.00668646
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.16803617 eV
energy without entropy = -955.34654943 energy(sigma->0) = -955.22754059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4028816E+00 (-0.4023208E+00)
number of electron 560.0000538 magnetization
augmentation part 51.8890026 magnetization
Broyden mixing:
rms(total) = 0.81271E+01 rms(broyden)= 0.81215E+01
rms(prec ) = 0.84397E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.58955318
-Hartree energ DENC = -76200.98678715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.99745458
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17796587
eigenvalues EBANDS = -7123.40902071
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.57091781 eV
energy without entropy = -955.74888368 energy(sigma->0) = -955.63023977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1079894E+03 (-0.4713457E+02)
number of electron 560.0000451 magnetization
augmentation part 42.2518559 magnetization
Broyden mixing:
rms(total) = 0.37645E+01 rms(broyden)= 0.37621E+01
rms(prec ) = 0.37982E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1331
1.1331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.58955318
-Hartree energ DENC = -77528.14103751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.84975913
PAW double counting = 45904.09578633 -45507.47184424
entropy T*S EENTRO = 0.06871712
eigenvalues EBANDS = -5748.28964849
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.58154348 eV
energy without entropy = -847.65026060 energy(sigma->0) = -847.60444918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6220990E+00 (-0.1481101E+01)
number of electron 560.0000450 magnetization
augmentation part 41.5669639 magnetization
Broyden mixing:
rms(total) = 0.14820E+01 rms(broyden)= 0.14818E+01
rms(prec ) = 0.15119E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
1.2692 1.3054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.58955318
-Hartree energ DENC = -77746.01139692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.00932269
PAW double counting = 65507.94194911 -65111.00407481
entropy T*S EENTRO = 0.10414596
eigenvalues EBANDS = -5541.30611464
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95944444 eV
energy without entropy = -847.06359040 energy(sigma->0) = -846.99415976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3040855E+00 (-0.2000958E+00)
number of electron 560.0000455 magnetization
augmentation part 41.7858154 magnetization
Broyden mixing:
rms(total) = 0.60691E+00 rms(broyden)= 0.60681E+00
rms(prec ) = 0.62679E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
1.0706 1.0706 2.2751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.58955318
-Hartree energ DENC = -77858.95286836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.08620105
PAW double counting = 75968.73879922 -75571.82497953
entropy T*S EENTRO = 0.02901241
eigenvalues EBANDS = -5432.03824788
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65535890 eV
energy without entropy = -846.68437132 energy(sigma->0) = -846.66502971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.7942098E-01 (-0.8380242E-01)
number of electron 560.0000452 magnetization
augmentation part 41.7112660 magnetization
Broyden mixing:
rms(total) = 0.15214E+00 rms(broyden)= 0.15194E+00
rms(prec ) = 0.16620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3802
2.4845 1.1271 1.1271 0.7819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.58955318
-Hartree energ DENC = -77977.09838890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.03818903
PAW double counting = 82587.66783243 -82191.29678320
entropy T*S EENTRO = 0.02391080
eigenvalues EBANDS = -5318.21742225
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57593792 eV
energy without entropy = -846.59984872 energy(sigma->0) = -846.58390819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) : 0.3819182E-01 (-0.1620450E-01)
number of electron 560.0000451 magnetization
augmentation part 41.6758214 magnetization
Broyden mixing:
rms(total) = 0.13501E+00 rms(broyden)= 0.13471E+00
rms(prec ) = 0.15129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2529
2.4989 1.1814 1.1110 0.7366 0.7366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.58955318
-Hartree energ DENC = -78010.59020244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.21028710
PAW double counting = 83277.33239770 -82880.99786027
entropy T*S EENTRO = 0.08239448
eigenvalues EBANDS = -5285.88148685
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53774611 eV
energy without entropy = -846.62014058 energy(sigma->0) = -846.56521093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) : 0.3111946E-01 (-0.6586073E-02)
number of electron 560.0000453 magnetization
augmentation part 41.6809315 magnetization
Broyden mixing:
rms(total) = 0.11039E+00 rms(broyden)= 0.10983E+00
rms(prec ) = 0.13075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
2.5133 1.3801 1.0421 0.7895 0.7895 0.3896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.58955318
-Hartree energ DENC = -78014.71361314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31596475
PAW double counting = 83125.66070156 -82729.28332154
entropy T*S EENTRO = 0.11718773
eigenvalues EBANDS = -5281.91027018
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50662665 eV
energy without entropy = -846.62381437 energy(sigma->0) = -846.54568922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3858
total energy-change (2. order) : 0.1531538E-01 (-0.1101715E-01)
number of electron 560.0000452 magnetization
augmentation part 41.6777668 magnetization
Broyden mixing:
rms(total) = 0.92930E-01 rms(broyden)= 0.92374E-01
rms(prec ) = 0.10692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0648
2.5448 1.3610 1.0639 0.8422 0.8422 0.3998 0.3998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.58955318
-Hartree energ DENC = -78024.02234891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46124977
PAW double counting = 82958.49018670 -82562.07469949
entropy T*S EENTRO = 0.13137962
eigenvalues EBANDS = -5272.78380313
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49131126 eV
energy without entropy = -846.62269089 energy(sigma->0) = -846.53510447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.3462719E-02 (-0.5380832E-02)
number of electron 560.0000451 magnetization
augmentation part 41.6761044 magnetization
Broyden mixing:
rms(total) = 0.57845E-01 rms(broyden)= 0.57325E-01
rms(prec ) = 0.76739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1049
2.5311 1.8276 0.9831 0.9831 0.9226 0.9226 0.3346 0.3346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.58955318
-Hartree energ DENC = -78032.21924342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56526962
PAW double counting = 82927.67354569 -82531.23860635
entropy T*S EENTRO = 0.13311220
eigenvalues EBANDS = -5264.70865045
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48784854 eV
energy without entropy = -846.62096074 energy(sigma->0) = -846.53221928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) : 0.1757788E-02 (-0.9915810E-02)
number of electron 560.0000451 magnetization
augmentation part 41.6769122 magnetization
Broyden mixing:
rms(total) = 0.88859E-01 rms(broyden)= 0.88296E-01
rms(prec ) = 0.10784E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9933
2.5550 1.6556 0.9872 0.9872 1.0282 0.8092 0.3599 0.3599 0.1973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.58955318
-Hartree energ DENC = -78045.22390231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68181238
PAW double counting = 82675.74555115 -82279.25748535
entropy T*S EENTRO = 0.13988270
eigenvalues EBANDS = -5251.87867350
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48609076 eV
energy without entropy = -846.62597346 energy(sigma->0) = -846.53271832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) : 0.9573979E-02 (-0.2432979E-02)
number of electron 560.0000451 magnetization
augmentation part 41.6742936 magnetization
Broyden mixing:
rms(total) = 0.34397E-01 rms(broyden)= 0.34048E-01
rms(prec ) = 0.43402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9971
2.5625 2.0739 1.0076 1.0076 0.9498 0.6337 0.6337 0.5035 0.2995 0.2995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.58955318
-Hartree energ DENC = -78046.94581495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69597522
PAW double counting = 82707.37459407 -82310.88800200
entropy T*S EENTRO = 0.14036653
eigenvalues EBANDS = -5250.16035982
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47651678 eV
energy without entropy = -846.61688330 energy(sigma->0) = -846.52330562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.8083367E-03 (-0.2229773E-02)
number of electron 560.0000452 magnetization
augmentation part 41.6745948 magnetization
Broyden mixing:
rms(total) = 0.43054E-01 rms(broyden)= 0.42795E-01
rms(prec ) = 0.55144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0079
2.5569 2.3546 1.0325 1.0325 1.0195 1.0195 0.7073 0.3932 0.3932 0.3344
0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.58955318
-Hartree energ DENC = -78057.06066236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76285399
PAW double counting = 82552.70424702 -82156.17623068
entropy T*S EENTRO = 0.14095364
eigenvalues EBANDS = -5240.15521090
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47732511 eV
energy without entropy = -846.61827876 energy(sigma->0) = -846.52430966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.2248001E-02 (-0.8798476E-03)
number of electron 560.0000452 magnetization
augmentation part 41.6754049 magnetization
Broyden mixing:
rms(total) = 0.23930E-01 rms(broyden)= 0.23867E-01
rms(prec ) = 0.32210E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0115
2.5811 2.4360 1.1257 1.1257 1.0508 1.0508 0.8552 0.4870 0.4870 0.3364
0.3364 0.2652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.58955318
-Hartree energ DENC = -78066.71220742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80551442
PAW double counting = 82476.41397068 -82079.86104874
entropy T*S EENTRO = 0.14418132
eigenvalues EBANDS = -5230.57221154
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47507711 eV
energy without entropy = -846.61925843 energy(sigma->0) = -846.52313755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.8983090E-03 (-0.3085609E-03)
number of electron 560.0000452 magnetization
augmentation part 41.6756455 magnetization
Broyden mixing:
rms(total) = 0.20485E-01 rms(broyden)= 0.20389E-01
rms(prec ) = 0.26168E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0462
2.7583 2.5764 1.3016 1.3016 1.0915 1.0915 0.7203 0.7203 0.6842 0.3974
0.3974 0.2884 0.2715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.58955318
-Hartree energ DENC = -78074.29871669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83448335
PAW double counting = 82459.80339045 -82063.24029192
entropy T*S EENTRO = 0.14453466
eigenvalues EBANDS = -5223.02609944
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47597542 eV
energy without entropy = -846.62051008 energy(sigma->0) = -846.52415364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) :-0.1936446E-02 (-0.2601720E-03)
number of electron 560.0000452 magnetization
augmentation part 41.6749470 magnetization
Broyden mixing:
rms(total) = 0.11142E-01 rms(broyden)= 0.11030E-01
rms(prec ) = 0.14900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0789
3.1033 2.5895 1.3207 1.3207 1.2042 1.2042 0.9228 0.9228 0.5869 0.5869
0.3925 0.3925 0.2786 0.2786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.58955318
-Hartree energ DENC = -78083.93990491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87224628
PAW double counting = 82439.14259448 -82042.56904362
entropy T*S EENTRO = 0.14699571
eigenvalues EBANDS = -5213.43752397
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47791187 eV
energy without entropy = -846.62490757 energy(sigma->0) = -846.52691044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3586950E-02 (-0.2367463E-03)
number of electron 560.0000451 magnetization
augmentation part 41.6747157 magnetization
Broyden mixing:
rms(total) = 0.12117E-01 rms(broyden)= 0.12063E-01
rms(prec ) = 0.14600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1116
3.6406 2.6072 1.7142 1.2447 1.2447 1.0670 0.9886 0.9886 0.6694 0.6694
0.4799 0.4006 0.4006 0.2836 0.2757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.58955318
-Hartree energ DENC = -78092.55883686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90028397
PAW double counting = 82456.21960437 -82059.64356168
entropy T*S EENTRO = 0.14809002
eigenvalues EBANDS = -5204.85380280
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48149882 eV
energy without entropy = -846.62958884 energy(sigma->0) = -846.53086216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2182629E-02 (-0.7314604E-04)
number of electron 560.0000451 magnetization
augmentation part 41.6741408 magnetization
Broyden mixing:
rms(total) = 0.98306E-02 rms(broyden)= 0.98232E-02
rms(prec ) = 0.11678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1102
3.8515 2.6032 1.8470 1.2464 1.2464 1.0635 1.0120 1.0120 0.7589 0.7589
0.5066 0.5066 0.3961 0.3961 0.2791 0.2791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.58955318
-Hartree energ DENC = -78096.84832401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91275178
PAW double counting = 82466.61230964 -82070.03691196
entropy T*S EENTRO = 0.14838555
eigenvalues EBANDS = -5200.57861662
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48368145 eV
energy without entropy = -846.63206699 energy(sigma->0) = -846.53314330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1132920E-02 (-0.1936758E-04)
number of electron 560.0000452 magnetization
augmentation part 41.6740799 magnetization
Broyden mixing:
rms(total) = 0.58716E-02 rms(broyden)= 0.58641E-02
rms(prec ) = 0.72046E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1646
4.2382 2.6206 2.2090 1.3043 1.3043 1.0613 1.0275 1.0275 0.9373 0.9373
0.6344 0.6344 0.5094 0.3974 0.3974 0.2793 0.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.58955318
-Hartree energ DENC = -78098.61273856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91602162
PAW double counting = 82480.27881479 -82083.70537474
entropy T*S EENTRO = 0.14827046
eigenvalues EBANDS = -5198.81653211
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48481437 eV
energy without entropy = -846.63308482 energy(sigma->0) = -846.53423785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.1787271E-02 (-0.1812182E-04)
number of electron 560.0000452 magnetization
augmentation part 41.6739790 magnetization
Broyden mixing:
rms(total) = 0.26603E-02 rms(broyden)= 0.26453E-02
rms(prec ) = 0.34009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2297
5.2984 2.6130 2.4669 1.2460 1.2460 1.1542 1.1542 1.0664 1.0664 0.7980
0.7980 0.6598 0.6598 0.5544 0.3974 0.3974 0.2793 0.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.58955318
-Hartree energ DENC = -78101.25349546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91929661
PAW double counting = 82501.47855789 -82104.90934236
entropy T*S EENTRO = 0.14822493
eigenvalues EBANDS = -5196.17656743
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48660164 eV
energy without entropy = -846.63482657 energy(sigma->0) = -846.53600995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.9543257E-03 (-0.8491356E-05)
number of electron 560.0000452 magnetization
augmentation part 41.6738699 magnetization
Broyden mixing:
rms(total) = 0.18109E-02 rms(broyden)= 0.17992E-02
rms(prec ) = 0.22417E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2721
5.8906 2.6797 2.3832 1.6524 1.2756 1.2756 1.0856 1.0856 0.9668 0.9668
0.9563 0.7171 0.7171 0.6052 0.5586 0.3974 0.3974 0.2793 0.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.58955318
-Hartree energ DENC = -78102.93852986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92216558
PAW double counting = 82506.62220737 -82110.05470908
entropy T*S EENTRO = 0.14828270
eigenvalues EBANDS = -5194.49369685
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48755596 eV
energy without entropy = -846.63583867 energy(sigma->0) = -846.53698353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.4476651E-03 (-0.3763202E-05)
number of electron 560.0000452 magnetization
augmentation part 41.6738400 magnetization
Broyden mixing:
rms(total) = 0.17495E-02 rms(broyden)= 0.17432E-02
rms(prec ) = 0.20954E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3202
6.5816 2.8587 2.5900 1.5002 1.3782 1.3782 1.2199 1.2199 1.0805 0.9404
0.9404 0.7831 0.7831 0.6308 0.6308 0.5348 0.3974 0.3974 0.2793 0.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.58955318
-Hartree energ DENC = -78103.52967804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92124706
PAW double counting = 82503.82758110 -82107.26051292
entropy T*S EENTRO = 0.14822545
eigenvalues EBANDS = -5193.90159045
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48800363 eV
energy without entropy = -846.63622908 energy(sigma->0) = -846.53741211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2861569E-03 (-0.2163933E-05)
number of electron 560.0000452 magnetization
augmentation part 41.6738574 magnetization
Broyden mixing:
rms(total) = 0.16597E-02 rms(broyden)= 0.16521E-02
rms(prec ) = 0.21635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3574
7.1481 2.8890 2.2757 2.2757 1.3420 1.3420 1.4340 1.1255 1.1255 0.9352
0.9352 0.8142 0.8142 0.8389 0.6584 0.6584 0.5406 0.3974 0.3974 0.2793
0.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.58955318
-Hartree energ DENC = -78104.00464159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92075097
PAW double counting = 82505.04494750 -82108.47836174
entropy T*S EENTRO = 0.14827877
eigenvalues EBANDS = -5193.42598788
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48828978 eV
energy without entropy = -846.63656856 energy(sigma->0) = -846.53771604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.9955415E-04 (-0.1841803E-05)
number of electron 560.0000452 magnetization
augmentation part 41.6738292 magnetization
Broyden mixing:
rms(total) = 0.67867E-03 rms(broyden)= 0.66004E-03
rms(prec ) = 0.82467E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3583
7.3417 3.0712 2.5640 1.8525 1.3628 1.3628 1.4474 1.4474 1.0345 0.8972
0.8972 0.9599 0.9599 0.7499 0.7499 0.6460 0.6460 0.5393 0.3974 0.3974
0.2793 0.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.58955318
-Hartree energ DENC = -78104.13026145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92088627
PAW double counting = 82502.46843217 -82105.90158708
entropy T*S EENTRO = 0.14830098
eigenvalues EBANDS = -5193.30088439
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48838934 eV
energy without entropy = -846.63669032 energy(sigma->0) = -846.53782300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4426275E-04 (-0.7130364E-06)
number of electron 560.0000452 magnetization
augmentation part 41.6738467 magnetization
Broyden mixing:
rms(total) = 0.39590E-03 rms(broyden)= 0.39495E-03
rms(prec ) = 0.46695E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3930
7.6447 3.5070 2.5759 2.0874 2.0874 1.3271 1.3271 1.0627 1.0627 1.0940
1.0940 0.8089 0.8089 0.7958 0.7958 0.7354 0.6647 0.6647 0.5410 0.3974
0.3974 0.2793 0.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.58955318
-Hartree energ DENC = -78104.10252805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92057502
PAW double counting = 82503.23480191 -82106.66800384
entropy T*S EENTRO = 0.14819640
eigenvalues EBANDS = -5193.32819921
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48843360 eV
energy without entropy = -846.63663000 energy(sigma->0) = -846.53783240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.3584792E-04 (-0.4810535E-06)
number of electron 560.0000452 magnetization
augmentation part 41.6738882 magnetization
Broyden mixing:
rms(total) = 0.35424E-03 rms(broyden)= 0.35254E-03
rms(prec ) = 0.42142E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3927
7.7615 3.7238 2.5835 2.2208 2.0675 1.3203 1.3203 1.1076 1.1076 1.0476
1.0476 0.8642 0.8642 0.8153 0.8153 0.7718 0.7718 0.6603 0.6603 0.5408
0.3974 0.3974 0.2793 0.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.58955318
-Hartree energ DENC = -78104.11909375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92040914
PAW double counting = 82502.84576485 -82106.27876433
entropy T*S EENTRO = 0.14816578
eigenvalues EBANDS = -5193.31167531
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48846945 eV
energy without entropy = -846.63663523 energy(sigma->0) = -846.53785804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.9622323E-05 (-0.1340379E-06)
number of electron 560.0000452 magnetization
augmentation part 41.6738882 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.58955318
-Hartree energ DENC = -78104.10645171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92057933
PAW double counting = 82502.28183371 -82105.71473801
entropy T*S EENTRO = 0.14814476
eigenvalues EBANDS = -5193.32457132
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48847907 eV
energy without entropy = -846.63662383 energy(sigma->0) = -846.53786066
--------------------------------------------------------------------------------------------------------
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 -90.1031 2 -90.1176 3 -90.1356 4 -89.9186 5 -89.9658
6 -90.1078 7 -90.2603 8 -90.0459 9 -90.0691 10 -89.6485
11 -89.9181 12 -90.2248 13 -90.1053 14 -90.0312 15 -90.2309
16 -90.0763 17 -90.9658 18 -89.9222 19 -90.2083 20 -90.0743
21 -90.2614 22 -90.0208 23 -89.9986 24 -90.5075 25 -89.9233
26 -90.3406 27 -90.0852 28 -91.1018 29 -90.6160 30 -90.4072
31 -90.2083 32 -75.4719 33 -76.0985 34 -75.9909 35 -76.0117
36 -76.4656 37 -75.9557 38 -75.9840 39 -75.6222 40 -75.9871
41 -76.1593 42 -76.0080 43 -75.7366 44 -75.9799 45 -76.2478
46 -75.9538 47 -76.4802 48 -75.4542 49 -75.9357 50 -75.9442
51 -75.8860 52 -76.4525 53 -76.0598 54 -76.0021 55 -76.0994
56 -75.9941 57 -76.1028 58 -76.0038 59 -76.1650 60 -75.9420
61 -75.9081 62 -76.3395 63 -75.4606 64 -76.2746 65 -75.9503
66 -76.7104 67 -76.4976 68 -76.2178 69 -75.9478 70 -76.3950
71 -76.0057 72 -76.2024 73 -75.9993 74 -76.3504 75 -76.0218
76 -76.5075 77 -76.0729 78 -76.1904 79 -75.4579 80 -75.8938
81 -75.9292 82 -76.3858 83 -76.5030 84 -75.9969 85 -75.9789
86 -76.7165 87 -76.0150 88 -76.3211 89 -76.0114 90 -76.2495
91 -75.9522 92 -75.9415 93 -75.9681 94 -75.8327 95 -76.2362
96 -76.2548 97 -76.1545 98 -76.1545 99 -75.7244 100 -75.7330
101 -76.0156 102 -38.9515 103 -40.6956 104 -38.9647 105 -40.6753
106 -38.9336 107 -40.7214 108 -38.9516 109 -40.7287 110 -40.2336
111 -40.2307 112 -40.4367 113 -40.0214 114 -39.8347 115 -40.0695
116 -40.1819 117 -40.0981
E-fermi : -2.3034 XC(G=0): -6.1313 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2043 2.00000
2 -21.6873 2.00000
3 -21.6331 2.00000
4 -21.5270 2.00000
5 -21.4961 2.00000
6 -21.3815 2.00000
7 -21.3747 2.00000
8 -21.3446 2.00000
9 -21.3121 2.00000
10 -21.2802 2.00000
11 -21.2692 2.00000
12 -21.2535 2.00000
13 -21.1825 2.00000
14 -21.1055 2.00000
15 -21.0354 2.00000
16 -20.9652 2.00000
17 -20.9242 2.00000
18 -20.9134 2.00000
19 -20.8314 2.00000
20 -20.8209 2.00000
21 -20.7736 2.00000
22 -20.7660 2.00000
23 -20.7466 2.00000
24 -20.6949 2.00000
25 -20.5956 2.00000
26 -20.5208 2.00000
27 -20.4504 2.00000
28 -20.4143 2.00000
29 -20.3486 2.00000
30 -20.3296 2.00000
31 -20.3066 2.00000
32 -20.2784 2.00000
33 -20.2453 2.00000
34 -20.1893 2.00000
35 -20.1745 2.00000
36 -20.1148 2.00000
37 -20.0937 2.00000
38 -20.0702 2.00000
39 -20.0528 2.00000
40 -20.0325 2.00000
41 -19.9990 2.00000
42 -19.9456 2.00000
43 -19.9285 2.00000
44 -19.9046 2.00000
45 -19.8755 2.00000
46 -19.8395 2.00000
47 -19.8286 2.00000
48 -19.8126 2.00000
49 -19.7773 2.00000
50 -19.7462 2.00000
51 -19.7337 2.00000
52 -19.7238 2.00000
53 -19.7082 2.00000
54 -19.6867 2.00000
55 -19.6729 2.00000
56 -19.6678 2.00000
57 -19.6614 2.00000
58 -19.6557 2.00000
59 -19.6377 2.00000
60 -19.6364 2.00000
61 -19.6307 2.00000
62 -19.6190 2.00000
63 -19.6154 2.00000
64 -19.6019 2.00000
65 -19.5845 2.00000
66 -19.5667 2.00000
67 -19.5559 2.00000
68 -19.5498 2.00000
69 -19.5430 2.00000
70 -19.4089 2.00000
71 -11.5367 2.00000
72 -11.1032 2.00000
73 -11.0181 2.00000
74 -10.7656 2.00000
75 -10.7635 2.00000
76 -10.7213 2.00000
77 -10.7020 2.00000
78 -10.6673 2.00000
79 -10.6255 2.00000
80 -10.5093 2.00000
81 -10.3365 2.00000
82 -9.9645 2.00000
83 -9.9487 2.00000
84 -9.8959 2.00000
85 -9.7792 2.00000
86 -9.7641 2.00000
87 -9.7493 2.00000
88 -9.7010 2.00000
89 -9.6852 2.00000
90 -9.5874 2.00000
91 -9.5586 2.00000
92 -9.2592 2.00000
93 -9.0177 2.00000
94 -8.8982 2.00000
95 -8.8689 2.00000
96 -8.7945 2.00000
97 -8.7396 2.00000
98 -8.7242 2.00000
99 -8.6306 2.00000
100 -8.6137 2.00000
101 -8.5639 2.00000
102 -8.5093 2.00000
103 -8.4259 2.00000
104 -8.3206 2.00000
105 -8.2922 2.00000
106 -8.2453 2.00000
107 -8.1573 2.00000
108 -8.1049 2.00000
109 -8.0234 2.00000
110 -8.0146 2.00000
111 -8.0088 2.00000
112 -7.9843 2.00000
113 -7.9056 2.00000
114 -7.8880 2.00000
115 -7.8764 2.00000
116 -7.8286 2.00000
117 -7.8171 2.00000
118 -7.7996 2.00000
119 -7.7569 2.00000
120 -7.7235 2.00000
121 -7.6952 2.00000
122 -7.6556 2.00000
123 -7.6500 2.00000
124 -7.6068 2.00000
125 -7.5639 2.00000
126 -7.5359 2.00000
127 -7.5163 2.00000
128 -7.4754 2.00000
129 -7.4588 2.00000
130 -7.4304 2.00000
131 -7.4077 2.00000
132 -7.4012 2.00000
133 -7.3431 2.00000
134 -7.3366 2.00000
135 -7.3311 2.00000
136 -7.2496 2.00000
137 -7.1952 2.00000
138 -7.1793 2.00000
139 -6.9782 2.00000
140 -6.9113 2.00000
141 -6.7300 2.00000
142 -6.3528 2.00000
143 -6.0461 2.00000
144 -5.8155 2.00000
145 -5.7357 2.00000
146 -5.6689 2.00000
147 -5.6580 2.00000
148 -5.5758 2.00000
149 -5.5034 2.00000
150 -5.4809 2.00000
151 -5.4312 2.00000
152 -5.4125 2.00000
153 -5.3829 2.00000
154 -5.3452 2.00000
155 -5.3301 2.00000
156 -5.2848 2.00000
157 -5.2746 2.00000
158 -5.2708 2.00000
159 -5.2429 2.00000
160 -5.2129 2.00000
161 -5.2067 2.00000
162 -5.1613 2.00000
163 -5.1387 2.00000
164 -5.1246 2.00000
165 -5.1058 2.00000
166 -5.0945 2.00000
167 -5.0474 2.00000
168 -4.9983 2.00000
169 -4.9602 2.00000
170 -4.9353 2.00000
171 -4.9186 2.00000
172 -4.9054 2.00000
173 -4.8828 2.00000
174 -4.8366 2.00000
175 -4.8254 2.00000
176 -4.8167 2.00000
177 -4.7877 2.00000
178 -4.7597 2.00000
179 -4.7106 2.00000
180 -4.6942 2.00000
181 -4.6736 2.00000
182 -4.6457 2.00000
183 -4.6411 2.00000
184 -4.6208 2.00000
185 -4.5834 2.00000
186 -4.5621 2.00000
187 -4.5551 2.00000
188 -4.5392 2.00000
189 -4.5348 2.00000
190 -4.5160 2.00000
191 -4.4995 2.00000
192 -4.4457 2.00000
193 -4.4305 2.00000
194 -4.4130 2.00000
195 -4.3981 2.00000
196 -4.3900 2.00000
197 -4.3448 2.00000
198 -4.3379 2.00000
199 -4.3249 2.00000
200 -4.2772 2.00000
201 -4.2443 2.00000
202 -4.2076 2.00000
203 -4.1869 2.00000
204 -4.1622 2.00000
205 -4.1452 2.00000
206 -4.1305 2.00000
207 -4.1112 2.00000
208 -4.0845 2.00000
209 -4.0703 2.00000
210 -4.0491 2.00000
211 -4.0436 2.00000
212 -4.0238 2.00000
213 -3.9769 2.00000
214 -3.9139 2.00000
215 -3.8879 2.00000
216 -3.8697 2.00000
217 -3.8538 2.00000
218 -3.8065 2.00000
219 -3.7880 2.00000
220 -3.7744 2.00000
221 -3.7587 2.00000
222 -3.7434 2.00000
223 -3.7241 2.00000
224 -3.6816 2.00000
225 -3.6598 2.00000
226 -3.6284 2.00000
227 -3.6204 2.00000
228 -3.5992 2.00000
229 -3.5852 2.00000
230 -3.5714 2.00000
231 -3.5584 2.00000
232 -3.5556 2.00000
233 -3.5394 2.00000
234 -3.4867 2.00000
235 -3.4760 2.00000
236 -3.4299 2.00000
237 -3.4193 2.00000
238 -3.4073 2.00000
239 -3.3869 2.00000
240 -3.3664 2.00000
241 -3.3608 2.00000
242 -3.3218 2.00000
243 -3.2945 2.00000
244 -3.2796 2.00000
245 -3.2468 2.00000
246 -3.2039 2.00000
247 -3.1834 2.00000
248 -3.1682 2.00000
249 -3.1593 2.00000
250 -3.1490 2.00000
251 -3.1243 2.00000
252 -3.1075 2.00000
253 -3.0795 2.00000
254 -3.0553 2.00000
255 -3.0290 2.00000
256 -3.0041 2.00001
257 -2.9940 2.00001
258 -2.9603 2.00003
259 -2.9592 2.00004
260 -2.9423 2.00006
261 -2.9396 2.00007
262 -2.9011 2.00020
263 -2.8823 2.00033
264 -2.8577 2.00063
265 -2.8522 2.00073
266 -2.7895 2.00314
267 -2.7502 2.00698
268 -2.7311 2.00997
269 -2.6950 2.01827
270 -2.6621 2.02935
271 -2.6594 2.03041
272 -2.5953 2.05883
273 -2.5475 2.07091
274 -2.5368 2.06980
275 -2.5007 2.04740
276 -2.4786 2.01405
277 -2.4563 1.96097
278 -2.4419 1.91456
279 -2.4047 1.74723
280 -2.3937 1.68469
281 2.6905 -0.00000
282 3.1155 0.00000
283 3.6542 0.00000
284 4.0515 0.00000
285 4.3728 0.00000
286 4.3944 0.00000
287 4.5037 0.00000
288 4.5822 0.00000
289 4.6743 0.00000
290 4.8477 0.00000
291 4.9677 0.00000
292 5.0616 0.00000
293 5.1071 0.00000
294 5.2897 0.00000
295 5.2985 0.00000
296 5.3735 0.00000
297 5.3981 0.00000
298 5.4413 0.00000
299 5.5362 0.00000
300 5.5542 0.00000
301 5.5822 0.00000
302 5.7199 0.00000
303 5.7819 0.00000
304 5.8324 0.00000
305 5.8785 0.00000
306 5.9446 0.00000
307 6.0231 0.00000
308 6.1122 0.00000
309 6.1569 0.00000
310 6.2249 0.00000
311 6.2482 0.00000
312 6.2807 0.00000
313 6.3386 0.00000
314 6.3783 0.00000
315 6.4196 0.00000
316 6.4452 0.00000
317 6.4811 0.00000
318 6.4993 0.00000
319 6.5570 0.00000
320 6.5601 0.00000
321 6.6081 0.00000
322 6.6212 0.00000
323 6.6430 0.00000
324 6.6991 0.00000
325 6.7055 0.00000
326 6.7637 0.00000
327 6.7937 0.00000
328 6.8124 0.00000
329 6.8625 0.00000
330 6.8859 0.00000
331 6.9229 0.00000
332 6.9365 0.00000
333 6.9531 0.00000
334 7.0036 0.00000
335 7.0266 0.00000
336 7.0576 0.00000
337 7.0984 0.00000
338 7.1040 0.00000
339 7.1284 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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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 57521.63039 57547.98321-68974.21281 13.30461 292.64400 -177.08626
Hartree 67637.48113 67307.25619-56840.75722 31.57536 287.49847 -65.28356
E(xc) -2611.26013 -2609.35562 -2610.94128 0.83478 -0.12358 -0.42186
Local ************************117925.89576 -20.60784 -582.88572 200.63947
n-local -802.80814 -795.10947 -778.22077 -8.96646 -0.97524 -3.21430
augment 337.16507 331.08675 328.67642 -0.40582 0.32746 2.94553
Kinetic 10562.16152 10464.59188 10424.96392 -8.34462 3.80876 44.52727
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.2576193 -25.3796191 -40.9987941 7.3900067 0.2941473 2.1062852
in kB -10.9891727 -18.2794584 -29.5290385 5.3225905 0.2118571 1.5170343
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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0.588E+02 0.220E+01 -.403E+03 -.707E+02 0.172E+00 0.421E+03 0.119E+02 -.232E+01 -.174E+02 0.450E-03 0.328E-03 -.440E-03
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0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.475E-03 -.227E-03 0.152E-02
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0.556E+01 -.823E+02 0.643E+03 -.837E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.510E+01 -.103E-03 -.602E-03 0.272E-02
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0.163E+02 0.217E+03 -.899E+03 -.223E+02 -.240E+03 0.915E+03 0.602E+01 0.228E+02 -.156E+02 -.119E-03 0.506E-03 -.134E-02
-.146E+02 -.617E+02 0.290E+03 0.181E+02 0.780E+02 -.299E+03 -.338E+01 -.163E+02 0.896E+01 0.914E-04 -.785E-06 0.638E-03
0.792E+02 0.124E+03 -.992E+03 -.913E+02 -.128E+03 0.102E+04 0.121E+02 0.320E+01 -.291E+02 -.114E-03 0.484E-03 -.113E-02
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0.481E+02 0.627E+02 -.182E+03 -.622E+02 -.759E+02 0.167E+03 0.131E+02 0.134E+02 0.174E+02 -.557E-03 0.276E-03 -.361E-03
0.122E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.415E+01 0.177E-03 0.289E-03 0.228E-02
0.251E+02 0.161E+02 -.390E+03 -.351E+02 -.960E+01 0.402E+03 0.101E+02 -.656E+01 -.122E+02 -.466E-03 0.408E-03 -.867E-03
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0.706E+02 -.113E+03 -.647E+03 -.892E+02 0.113E+03 0.628E+03 0.186E+02 -.848E+00 0.196E+02 -.250E-03 -.407E-03 -.139E-02
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0.797E+02 -.148E+03 -.685E+03 -.922E+02 0.170E+03 0.658E+03 0.126E+02 -.222E+02 0.269E+02 0.281E-03 -.549E-03 -.617E-03
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-.432E+02 -.137E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.121E-03 0.203E-03 0.145E-03
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.189E-04 0.116E-03 0.260E-03
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.827E-04 -.193E-03 0.116E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.996E-05 0.152E-03 0.358E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.906E-04 0.131E-03 0.146E-03
-.290E+02 0.416E+02 -.287E+02 0.343E+02 -.450E+02 0.242E+02 -.534E+01 0.345E+01 0.453E+01 -.819E-04 0.225E-04 -.182E-03
0.455E+02 0.546E+02 -.940E+02 -.513E+02 -.593E+02 0.906E+02 0.573E+01 0.466E+01 0.342E+01 0.121E-03 0.191E-03 -.128E-03
0.500E+02 -.750E+02 -.146E+03 -.551E+02 0.815E+02 0.145E+03 0.517E+01 -.645E+01 0.519E+00 0.398E-04 -.220E-04 -.163E-03
-.256E+02 0.747E+02 -.160E+03 0.279E+02 -.824E+02 0.161E+03 -.230E+01 0.775E+01 -.347E+00 0.281E-04 0.176E-04 -.120E-03
0.248E+02 -.553E+01 -.197E+03 -.289E+02 0.311E+01 0.203E+03 0.414E+01 0.244E+01 -.653E+01 -.744E-05 -.152E-03 -.197E-04
-.770E+02 -.534E+02 -.157E+03 0.834E+02 0.588E+02 0.158E+03 -.628E+01 -.539E+01 -.844E+00 0.265E-03 0.545E-04 -.800E-05
-.996E+01 -.965E+01 -.195E+03 0.124E+02 0.920E+01 0.203E+03 -.254E+01 0.420E+00 -.768E+01 -.139E-03 -.981E-04 -.101E-03
0.440E+02 -.702E+02 -.205E+03 -.466E+02 0.747E+02 0.213E+03 0.249E+01 -.432E+01 -.702E+01 -.784E-04 -.256E-04 0.223E-05
-----------------------------------------------------------------------------------------------
-.915E+02 -.800E+02 0.507E+02 0.568E-13 0.256E-12 0.711E-12 0.916E+02 0.799E+02 -.507E+02 -.219E-02 -.367E-02 0.271E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.042491 0.027366 0.023109
3.58959 1.21708 7.20073 -0.064285 -0.051322 0.023927
2.95629 0.87686 14.28195 0.008406 -0.088744 -0.105361
0.92656 3.88259 3.51145 -0.026586 -0.002181 0.084570
0.85831 3.73111 10.84176 -0.205383 0.310053 -0.652424
3.37277 3.62283 5.36114 0.017750 0.009477 0.071379
3.32932 3.41426 12.57803 -0.079302 -0.047703 0.160774
1.20356 6.15965 8.95365 -0.046729 -0.136445 0.102991
3.64701 6.09212 7.18926 0.029416 0.016647 0.111047
3.08137 5.82161 14.38334 -0.105959 -0.067864 0.044260
1.05408 8.74028 3.43899 0.014355 0.001125 0.094471
0.80825 8.54511 10.86511 0.208130 -0.067935 -0.057384
3.45220 8.50379 5.35799 -0.002448 -0.043365 0.092121
3.31345 8.20205 12.61905 -0.031312 0.088479 -0.005824
6.03615 1.69686 9.06506 0.068033 -0.098143 -0.227554
8.42030 0.97298 7.22532 0.072568 -0.000004 -0.003200
7.89891 1.20506 14.46443 0.035682 -0.014220 0.004910
5.76205 3.60490 3.48479 0.011861 0.021386 0.080972
5.79472 4.14746 10.80471 -0.163292 0.888207 -0.309163
8.20043 3.39586 5.38124 0.033908 -0.001465 0.098242
8.11447 3.44898 12.56077 -0.043036 -0.019242 0.007832
6.10805 6.62384 9.02796 -0.048822 -0.062289 0.105157
8.48264 5.90085 7.15209 -0.005931 0.032521 0.088142
7.92156 6.41573 15.31553 -0.073729 -0.067864 -0.030781
5.83325 8.48218 3.46283 -0.000065 0.014935 0.088125
5.69748 9.02149 10.85720 0.345543 -0.665181 0.513110
8.29882 8.29484 5.30974 0.011141 -0.015834 0.128112
8.13414 8.34018 12.78068 -0.002626 0.057614 -0.059853
9.38970 3.78942 15.24329 -0.032173 -0.054830 0.053904
5.27123 2.17195 15.29372 0.001789 0.033139 0.046875
5.92834 4.82554 16.88716 0.061026 -0.037330 -0.056720
0.64439 0.17696 2.42622 -0.010970 -0.009147 -0.033432
0.74100 0.30869 10.27768 -0.115084 0.016060 -0.088755
2.88448 2.37469 6.29324 -0.004834 0.040955 -0.020415
2.96665 1.84240 12.95428 0.011014 0.019707 -0.039061
1.45151 2.64674 2.52576 0.006203 0.007231 -0.042353
1.46876 2.72366 9.72716 -0.023985 -0.084198 -0.035196
4.02164 4.79926 6.28100 0.009510 -0.110177 -0.059761
3.44492 4.30640 13.93892 -0.023104 0.048903 0.020293
4.47974 3.03892 4.31776 0.055636 -0.021885 -0.050912
4.31661 3.68215 11.26569 -0.450729 -0.653619 1.216946
2.11706 4.27240 4.55941 -0.071355 0.018402 -0.054511
1.87598 3.96063 12.04946 0.004201 -0.014595 -0.017118
2.55190 0.71329 8.35220 0.039781 0.001529 -0.026283
1.46499 0.72197 14.92665 0.013918 -0.011875 -0.010062
0.08341 1.43866 7.87971 -0.019554 0.027125 -0.036719
8.73413 2.25576 15.42160 0.023172 0.098116 -0.012342
0.44175 5.09899 2.57529 0.004855 -0.002462 -0.019544
0.63773 5.16482 10.10864 -0.232684 0.109757 -0.332252
2.95125 7.26048 6.28911 -0.023527 0.083424 -0.068722
3.63365 6.71191 13.13143 -0.038291 -0.027022 -0.079831
1.56248 7.45987 2.50371 0.002180 -0.013171 -0.034686
1.35048 7.61258 9.66019 -0.029487 0.088263 0.053820
4.05657 9.69745 6.29069 0.017300 -0.061856 -0.042730
3.63843 9.20843 13.85730 -0.052141 0.039331 0.043124
4.59099 7.91576 4.35308 0.061657 0.007966 -0.044295
4.23281 8.50859 11.33557 0.386550 0.243787 -0.507611
2.22236 9.13945 4.50719 -0.068684 0.020617 -0.056555
1.76422 8.45113 12.17961 0.018515 0.045480 0.018897
2.64685 5.65476 8.40204 0.024365 0.019774 -0.053747
0.22681 6.28753 7.66557 0.006472 0.043651 -0.052846
9.01924 5.28090 15.89441 0.128974 0.019338 -0.033213
5.38392 9.65427 2.45359 0.028457 -0.019178 -0.029113
5.55520 0.81078 10.34841 0.079625 -0.038862 0.243709
7.91224 1.92803 6.01403 -0.024434 0.063808 -0.028368
7.61161 1.95891 13.03164 -0.018516 0.015516 0.010459
6.28554 2.33641 2.54176 -0.007024 -0.006185 -0.034212
6.36658 3.19261 9.61539 0.055653 -0.043529 0.205650
8.51294 4.36385 6.64820 -0.007408 -0.108732 -0.089082
8.93139 4.18802 13.73050 -0.006100 0.040965 0.018313
9.44878 3.23774 4.36018 0.093959 -0.017044 -0.078236
9.16950 3.21020 11.41731 1.144597 -0.308682 -1.798902
6.92645 3.97821 4.56292 -0.072388 0.021514 -0.052132
6.82770 4.26143 12.05743 0.011679 0.000643 0.005838
7.34095 0.97883 8.43504 -0.104084 0.034006 0.069178
6.48864 1.02655 15.29811 0.061385 -0.130392 -0.012147
4.89956 1.84076 7.92183 0.040038 0.017478 0.055829
3.83256 1.45858 15.53786 -0.099385 0.002706 0.012515
5.34721 4.79373 2.48188 0.013853 0.008838 -0.047714
5.67529 5.67096 10.26805 -0.193934 0.016881 -0.309760
7.99725 6.80777 5.89551 -0.019656 0.074731 -0.068854
8.02620 7.00329 13.75838 0.010732 0.018460 -0.020378
6.32564 7.19929 2.52386 0.009179 0.001186 -0.031498
6.26555 8.12359 9.63228 -0.017094 0.113440 -0.059738
8.61515 9.23336 6.60173 0.005208 -0.073521 -0.061637
8.59260 9.53696 13.92635 -0.044142 0.024435 0.012631
9.54610 8.16156 4.28925 0.094772 -0.005543 -0.074809
9.07397 8.10290 11.39116 -0.993130 0.232551 2.047472
7.02883 8.89158 4.49465 -0.086885 0.052607 -0.077832
6.70022 8.84991 12.16902 0.069519 -0.020300 0.053672
7.51065 6.08997 8.43386 -0.004804 -0.016375 -0.025414
6.49431 5.66049 15.57160 -0.036122 -0.017338 0.061986
5.01577 6.66898 7.83504 -0.032635 0.014068 -0.080005
3.91400 5.99833 15.76661 0.052496 -0.090295 -0.253439
5.39448 3.36266 16.36851 0.083229 0.127026 0.122198
5.28281 2.69753 13.72959 -0.057948 0.051273 -0.042427
8.12283 7.63625 16.39171 0.068181 0.082476 0.069556
1.17261 3.57620 15.74958 0.032307 0.007525 0.002720
1.53716 6.32605 14.59636 -0.002823 -0.036246 -0.023563
7.18049 4.40422 17.89499 0.074670 -0.041141 0.008686
4.90572 5.64234 17.91973 0.238568 -0.154746 0.285533
0.95210 1.12076 2.52247 -0.001242 -0.004001 0.005032
1.89314 2.93082 1.70904 0.006460 -0.012167 0.018550
0.88183 5.99330 2.57623 -0.000988 -0.008134 0.010454
1.99364 7.70856 1.66965 0.000801 -0.009740 0.033994
5.71907 0.84666 2.54068 0.000732 -0.013675 -0.012740
6.66177 2.60193 1.68657 0.001252 -0.006345 0.023436
5.72170 5.71592 2.54705 0.005109 -0.006987 0.007776
6.71525 7.45201 1.67072 0.007330 -0.012622 0.030377
5.96737 2.24869 13.18386 0.007645 0.022089 0.001939
0.79115 0.16223 14.49280 -0.023987 0.004959 0.004684
7.50484 8.38140 16.30397 0.028349 0.049758 0.048153
1.43059 2.63019 15.77761 -0.011515 0.051523 -0.000593
1.06020 6.01598 15.39134 0.018271 0.026688 -0.065143
7.89639 5.05418 17.97939 0.096182 -0.020188 -0.011813
5.23475 5.57703 18.83896 -0.060575 -0.025442 -0.261547
3.60571 6.49422 16.53317 -0.108732 0.121865 0.164863
-----------------------------------------------------------------------------------
total drift: 0.051118 -0.019797 0.083486
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4884790718 eV
energy without entropy= -846.6366238268 energy(sigma->0) = -846.53786066
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.985 0.502 2.117
4 0.627 0.982 0.504 2.113
5 0.624 0.996 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.607 0.932 0.476 2.015
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.993 0.508 2.131
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.628 1.001 0.530 2.159
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.473 2.041
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.936 0.461 2.016
25 0.629 0.983 0.501 2.112
26 0.615 0.967 0.503 2.085
27 0.617 0.981 0.519 2.116
28 0.597 0.882 0.424 1.903
29 0.622 0.953 0.472 2.048
30 0.625 0.974 0.496 2.095
31 0.616 0.933 0.458 2.007
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.973 0.006 4.215
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 2.999 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.980 0.005 4.219
42 1.234 2.991 0.005 4.230
43 1.238 3.003 0.006 4.247
44 1.235 2.992 0.006 4.232
45 1.239 2.969 0.010 4.218
46 1.230 3.006 0.005 4.241
47 1.237 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.993 0.006 4.239
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.985 0.007 4.232
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.953 0.006 4.200
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.999 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.955 0.007 4.202
77 1.231 3.006 0.005 4.241
78 1.243 2.975 0.007 4.225
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.963 0.004 4.195
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 1.233 2.946 0.005 4.184
87 1.229 3.008 0.004 4.242
88 1.238 2.954 0.005 4.197
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.239 2.970 0.006 4.216
93 1.230 3.008 0.005 4.243
94 1.240 2.989 0.010 4.238
95 1.228 3.000 0.004 4.232
96 1.246 2.978 0.011 4.235
97 1.244 2.955 0.011 4.210
98 1.246 2.956 0.011 4.213
99 1.244 2.959 0.010 4.213
100 1.245 2.952 0.011 4.207
101 1.249 2.939 0.011 4.199
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.160
116 0.153 0.006 0.000 0.159
117 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 108.14 239.31 16.11 363.55
total amount of memory used by VASP MPI-rank0 426155. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12089. 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): 1098.977
User time (sec): 892.769
System time (sec): 206.208
Elapsed time (sec): 1099.629
Maximum memory used (kb): 948336.
Average memory used (kb): N/A
Minor page faults: 326400
Major page faults: 0
Voluntary context switches: 25770