./iterations/neb0_image08_iter37_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 07:55:13
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.610- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.60 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 0.352 0.538- 39 1.63 43 1.64 35 1.66 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.317 0.598 0.614- 39 1.62 51 1.62 99 1.63 94 1.65
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 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 0.841 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 0.812 0.123 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.813 0.657 0.653- 92 1.64 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 1.67
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.855 0.545- 90 1.64 82 1.65 88 1.69 86 1.72
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.542 0.222 0.653- 95 1.62 78 1.63 96 1.65 76 1.68
31 0.608 0.495 0.721- 95 1.64 92 1.66 101 1.67 100 1.67
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.305 0.190 0.553- 3 1.64 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 0.355 0.442 0.596- 10 1.62 7 1.63
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.67
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.407 0.514- 5 1.60 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.151 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 17 1.65 29 1.67
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 0.375 0.689 0.562- 14 1.61 10 1.62
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 0.592- 3 1.62 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.866 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 0.925 0.541 0.678- 29 1.66 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 0.782 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 0.916 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.57 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.667 0.103 0.653- 17 1.65 30 1.68
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.394 0.149 0.663- 30 1.63 3 1.64
79 0.549 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.821 0.699 0.252- 23 1.62 27 1.63
82 0.825 0.718 0.587- 28 1.65 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 0.884 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 0.520- 28 1.64 26 1.67
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.665 0.581 0.664- 24 1.64 31 1.66
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.616 0.674- 117 0.97 10 1.65
95 0.552 0.346 0.698- 30 1.62 31 1.64
96 0.543 0.276 0.586- 110 0.98 30 1.65
97 0.832 0.782 0.700- 112 0.97 24 1.64
98 0.121 0.366 0.672- 113 0.98 29 1.63
99 0.159 0.649 0.623- 114 0.98 10 1.63
100 0.736 0.451 0.764- 115 0.97 31 1.67
101 0.505 0.581 0.765- 116 0.97 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 0.613 0.230 0.562- 96 0.98
111 0.082 0.017 0.619- 45 0.98
112 0.769 0.860 0.695- 97 0.97
113 0.147 0.269 0.673- 98 0.98
114 0.109 0.617 0.657- 99 0.98
115 0.810 0.518 0.768- 100 0.97
116 0.536 0.573 0.804- 101 0.97
117 0.370 0.670 0.706- 94 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.304018870 0.089961520 0.609511110
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.342047480 0.351531690 0.537636710
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.317146020 0.597701550 0.614206000
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340314790 0.840740440 0.538954320
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.811693670 0.122977300 0.617086170
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832750730 0.353752750 0.536211840
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.812871360 0.657190240 0.653060900
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835469790 0.855444230 0.545389820
0.963966430 0.388430700 0.650687090
0.541828230 0.221722110 0.652600790
0.607617010 0.495183320 0.720568690
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.305234770 0.189714720 0.553319960
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.355080270 0.442285010 0.595843710
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192804470 0.406542210 0.514432500
0.261885800 0.073200270 0.356510000
0.151375190 0.073893370 0.636928720
0.008559350 0.147641230 0.336342060
0.895716720 0.231701010 0.658112650
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.375180080 0.689206170 0.561589040
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.372984730 0.944643790 0.591684060
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181457870 0.866482570 0.519748340
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.925053280 0.541132840 0.678155580
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.781715950 0.200539140 0.556127760
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916430130 0.429857710 0.586137830
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700695610 0.437213660 0.514734320
0.753356380 0.100451130 0.360046030
0.666786540 0.103357040 0.652554820
0.502812360 0.188906410 0.338139770
0.394005220 0.148600860 0.663220000
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.825013290 0.718352680 0.586794900
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.883798960 0.978770750 0.593989410
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688158980 0.908140460 0.519565900
0.770772090 0.624976230 0.359995680
0.665244910 0.580592470 0.664096080
0.514737690 0.684396840 0.334435130
0.402311340 0.615932010 0.674362960
0.552339670 0.345660140 0.698315100
0.542630120 0.276002420 0.585775040
0.831655350 0.782021270 0.699640570
0.120791850 0.366073640 0.672382190
0.159273530 0.649181630 0.623426160
0.735524750 0.451308370 0.764321340
0.504712130 0.580785490 0.764930520
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
0.613268780 0.230451240 0.562498550
0.081571340 0.016919700 0.618673440
0.769423920 0.859540790 0.695396990
0.146892610 0.268697590 0.673422190
0.109158940 0.617004480 0.656925460
0.809589020 0.517567450 0.767593150
0.535640680 0.573017350 0.804108340
0.369721800 0.669597150 0.706303410
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
0.30401887 0.08996152 0.60951111
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34204748 0.35153169 0.53763671
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31714602 0.59770155 0.61420600
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34031479 0.84074044 0.53895432
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81169367 0.12297730 0.61708617
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83275073 0.35375275 0.53621184
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81287136 0.65719024 0.65306090
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83546979 0.85544423 0.54538982
0.96396643 0.38843070 0.65068709
0.54182823 0.22172211 0.65260079
0.60761701 0.49518332 0.72056869
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30523477 0.18971472 0.55331996
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35508027 0.44228501 0.59584371
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19280447 0.40654221 0.51443250
0.26188580 0.07320027 0.35651000
0.15137519 0.07389337 0.63692872
0.00855935 0.14764123 0.33634206
0.89571672 0.23170101 0.65811265
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37518008 0.68920617 0.56158904
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37298473 0.94464379 0.59168406
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18145787 0.86648257 0.51974834
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92505328 0.54113284 0.67815558
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78171595 0.20053914 0.55612776
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91643013 0.42985771 0.58613783
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70069561 0.43721366 0.51473432
0.75335638 0.10045113 0.36004603
0.66678654 0.10335704 0.65255482
0.50281236 0.18890641 0.33813977
0.39400522 0.14860086 0.66322000
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82501329 0.71835268 0.58679490
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88379896 0.97877075 0.59398941
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68815898 0.90814046 0.51956590
0.77077209 0.62497623 0.35999568
0.66524491 0.58059247 0.66409608
0.51473769 0.68439684 0.33443513
0.40231134 0.61593201 0.67436296
0.55233967 0.34566014 0.69831510
0.54263012 0.27600242 0.58577504
0.83165535 0.78202127 0.69964057
0.12079185 0.36607364 0.67238219
0.15927353 0.64918163 0.62342616
0.73552475 0.45130837 0.76432134
0.50471213 0.58078549 0.76493052
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
0.61326878 0.23045124 0.56249855
0.08157134 0.01691970 0.61867344
0.76942392 0.85954079 0.69539699
0.14689261 0.26869759 0.67342219
0.10915894 0.61700448 0.65692546
0.80958902 0.51756745 0.76759315
0.53564068 0.57301735 0.80410834
0.36972180 0.66959715 0.70630341
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96245716 0.87661384 14.27943124
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.33302010 3.42543728 12.59558080
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.09037231 5.82419517 14.38942162
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31613621 8.19244388 12.62644934
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.90940286 1.19833016 14.45689732
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11458959 3.44708000 12.56219940
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92087865 6.40387200 15.29970179
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14108498 8.33572232 12.77721818
9.39319736 3.78499304 15.24408892
5.27974766 2.16053119 15.28892248
5.92081458 4.82522473 16.88125269
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.97430527 1.84864094 12.96300296
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.46001578 4.30976667 13.95923577
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87874845 3.96147739 12.05195999
2.55189904 0.71328685 8.35220220
1.47504829 0.72004064 14.92176223
0.08340505 1.43866339 7.87971415
8.72815035 2.25776879 15.41805257
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.65587476 6.71584547 13.15672832
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63448256 9.20491138 13.86178482
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76818355 8.44328344 12.17649779
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.01401518 5.27297156 15.88761192
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.61729037 1.95411755 13.02878320
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92998844 4.18867108 13.73184952
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82780225 4.26034981 12.05903093
7.34094564 0.97882796 8.43504318
6.49738142 1.00714407 15.28784551
4.89956454 1.84076451 7.92183033
3.83931295 1.44801433 15.53770593
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.03919350 6.99985839 13.74724314
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.61201988 9.53745539 13.91579382
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70564131 8.84921125 12.17222364
7.51064989 6.08996838 8.43386359
6.48235928 5.65747882 15.55823045
5.01576877 6.66898182 7.83503921
3.92025044 6.00183860 15.79875963
5.38217449 3.36822302 16.35990270
5.28756153 2.68945590 13.72335019
8.10391586 7.62026550 16.39095539
1.17703444 3.56713869 15.75235479
1.55201224 6.32583354 14.60542858
7.16718853 4.39769318 17.90627577
4.91807650 5.65935967 17.92054744
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
5.97588724 2.24559063 13.17803603
0.79485724 0.16487097 14.49408338
7.49751289 8.37564051 16.29153815
1.43136860 2.61827530 15.77671957
1.06367964 6.01228909 15.39023946
7.88889448 5.04334285 17.98292669
5.21945419 5.58366442 18.83839287
3.60268753 6.52476890 16.54705027
--------------------------------------------------------------------------------------------------------
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 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4236627E+04 (-0.2386260E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.05283949
-Hartree energ DENC = -76185.85289628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95000347
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00055010
eigenvalues EBANDS = -1929.58274518
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.62656780 eV
energy without entropy = 4236.62711790 energy(sigma->0) = 4236.62675116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4664644E+04 (-0.4565835E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.05283949
-Hartree energ DENC = -76185.85289628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95000347
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00977002
eigenvalues EBANDS = -6594.23708264
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.01744953 eV
energy without entropy = -428.02721955 energy(sigma->0) = -428.02070621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5148009E+03 (-0.5125892E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.05283949
-Hartree energ DENC = -76185.85289628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95000347
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.14199400
eigenvalues EBANDS = -7109.17016828
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.81831119 eV
energy without entropy = -942.96030519 energy(sigma->0) = -942.86564253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1228280E+02 (-0.1223656E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.05283949
-Hartree energ DENC = -76185.85289628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95000347
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.14950473
eigenvalues EBANDS = -7121.46047560
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.10110780 eV
energy without entropy = -955.25061252 energy(sigma->0) = -955.15094271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4045177E+00 (-0.4039870E+00)
number of electron 560.0000542 magnetization
augmentation part 51.8885092 magnetization
Broyden mixing:
rms(total) = 0.81229E+01 rms(broyden)= 0.81173E+01
rms(prec ) = 0.84355E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.05283949
-Hartree energ DENC = -76185.85289628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95000347
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.14808116
eigenvalues EBANDS = -7121.86356974
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.50562549 eV
energy without entropy = -955.65370666 energy(sigma->0) = -955.55498588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1079807E+03 (-0.4711527E+02)
number of electron 560.0000452 magnetization
augmentation part 42.2489663 magnetization
Broyden mixing:
rms(total) = 0.37632E+01 rms(broyden)= 0.37608E+01
rms(prec ) = 0.37971E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1325
1.1325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.05283949
-Hartree energ DENC = -77512.59229708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.79030836
PAW double counting = 45880.73180009 -45484.09856633
entropy T*S EENTRO = 0.09150012
eigenvalues EBANDS = -5747.21769013
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.52493449 eV
energy without entropy = -847.61643461 energy(sigma->0) = -847.55543453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6309420E+00 (-0.1474990E+01)
number of electron 560.0000449 magnetization
augmentation part 41.5629804 magnetization
Broyden mixing:
rms(total) = 0.14808E+01 rms(broyden)= 0.14806E+01
rms(prec ) = 0.15096E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2867
1.2508 1.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.05283949
-Hartree energ DENC = -77730.91687280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.92262640
PAW double counting = 65446.63872965 -65049.68397044
entropy T*S EENTRO = 0.12267456
eigenvalues EBANDS = -5539.74719038
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89399253 eV
energy without entropy = -847.01666709 energy(sigma->0) = -846.93488405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.3094187E+00 (-0.1408019E+00)
number of electron 560.0000455 magnetization
augmentation part 41.7569701 magnetization
Broyden mixing:
rms(total) = 0.61057E+00 rms(broyden)= 0.61045E+00
rms(prec ) = 0.63155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4775
1.0727 1.0727 2.2869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.05283949
-Hartree energ DENC = -77830.89845007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.03564408
PAW double counting = 75913.23298014 -75516.28458144
entropy T*S EENTRO = 0.08292593
eigenvalues EBANDS = -5443.52310295
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58457383 eV
energy without entropy = -846.66749976 energy(sigma->0) = -846.61221581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3831
total energy-change (2. order) : 0.1610627E-01 (-0.8517880E-01)
number of electron 560.0000451 magnetization
augmentation part 41.7319363 magnetization
Broyden mixing:
rms(total) = 0.18260E+00 rms(broyden)= 0.18222E+00
rms(prec ) = 0.20095E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3455
2.4640 1.1091 1.1091 0.6998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.05283949
-Hartree energ DENC = -77949.74872812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.87964154
PAW double counting = 82567.23512897 -82170.75851021
entropy T*S EENTRO = 0.06450766
eigenvalues EBANDS = -5329.01051788
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56846756 eV
energy without entropy = -846.63297522 energy(sigma->0) = -846.58997012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) : 0.7149723E-01 (-0.2433937E-01)
number of electron 560.0000453 magnetization
augmentation part 41.6912662 magnetization
Broyden mixing:
rms(total) = 0.13382E+00 rms(broyden)= 0.13364E+00
rms(prec ) = 0.15273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2471
2.5017 1.1392 1.1392 0.7278 0.7278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.05283949
-Hartree energ DENC = -77981.89483924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.96171113
PAW double counting = 83210.61920134 -82814.22845468
entropy T*S EENTRO = 0.09584508
eigenvalues EBANDS = -5297.82044444
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49697034 eV
energy without entropy = -846.59281541 energy(sigma->0) = -846.52891869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.2571877E-01 (-0.1109549E-01)
number of electron 560.0000451 magnetization
augmentation part 41.6781405 magnetization
Broyden mixing:
rms(total) = 0.14367E+00 rms(broyden)= 0.14297E+00
rms(prec ) = 0.16040E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1257
2.5531 1.1500 1.1500 0.7268 0.7268 0.4478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.05283949
-Hartree energ DENC = -77996.92462333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.19719405
PAW double counting = 83072.78029836 -82676.36239418
entropy T*S EENTRO = 0.12497705
eigenvalues EBANDS = -5283.05671399
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47125156 eV
energy without entropy = -846.59622861 energy(sigma->0) = -846.51291058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1451839E-01 (-0.5909250E-02)
number of electron 560.0000452 magnetization
augmentation part 41.6766514 magnetization
Broyden mixing:
rms(total) = 0.98879E-01 rms(broyden)= 0.98122E-01
rms(prec ) = 0.12301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0770
2.5565 1.3469 1.0749 0.8670 0.8670 0.4133 0.4133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.05283949
-Hartree energ DENC = -78000.71266477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37383194
PAW double counting = 83128.66849320 -82732.23721246
entropy T*S EENTRO = 0.12759712
eigenvalues EBANDS = -5279.44678869
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45673318 eV
energy without entropy = -846.58433030 energy(sigma->0) = -846.49926555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) : 0.2434232E-02 (-0.1336527E-01)
number of electron 560.0000454 magnetization
augmentation part 41.6765591 magnetization
Broyden mixing:
rms(total) = 0.12490E+00 rms(broyden)= 0.12418E+00
rms(prec ) = 0.14579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9797
2.5580 1.5397 1.0419 0.7213 0.6392 0.6392 0.4941 0.2044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.05283949
-Hartree energ DENC = -78009.96016150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44731813
PAW double counting = 82931.04773559 -82534.58159743
entropy T*S EENTRO = 0.12981011
eigenvalues EBANDS = -5270.30741433
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45429894 eV
energy without entropy = -846.58410906 energy(sigma->0) = -846.49756898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) : 0.1469194E-01 (-0.4955019E-02)
number of electron 560.0000452 magnetization
augmentation part 41.6706699 magnetization
Broyden mixing:
rms(total) = 0.52871E-01 rms(broyden)= 0.52065E-01
rms(prec ) = 0.62472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0204
2.5322 2.0959 1.0038 1.0038 0.7167 0.7167 0.5666 0.2740 0.2740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.05283949
-Hartree energ DENC = -78020.44267614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55541607
PAW double counting = 82765.76046513 -82369.27442928
entropy T*S EENTRO = 0.13508600
eigenvalues EBANDS = -5259.94347925
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43960700 eV
energy without entropy = -846.57469300 energy(sigma->0) = -846.48463567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1407077E-02 (-0.1359334E-02)
number of electron 560.0000453 magnetization
augmentation part 41.6688300 magnetization
Broyden mixing:
rms(total) = 0.53933E-01 rms(broyden)= 0.53857E-01
rms(prec ) = 0.68525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0269
2.5358 2.2587 1.0244 1.0244 0.8948 0.8948 0.5150 0.5150 0.3029 0.3029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.05283949
-Hartree energ DENC = -78034.88004782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65750210
PAW double counting = 82479.99880733 -82083.46027814
entropy T*S EENTRO = 0.13706977
eigenvalues EBANDS = -5245.66126363
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43819992 eV
energy without entropy = -846.57526969 energy(sigma->0) = -846.48388985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3831
total energy-change (2. order) : 0.2946421E-02 (-0.1592298E-02)
number of electron 560.0000452 magnetization
augmentation part 41.6694561 magnetization
Broyden mixing:
rms(total) = 0.38143E-01 rms(broyden)= 0.37827E-01
rms(prec ) = 0.46440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0129
2.5753 2.5753 1.0726 1.0726 0.8327 0.8327 0.7393 0.4492 0.4492 0.2717
0.2717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.05283949
-Hartree energ DENC = -78044.92010054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70136068
PAW double counting = 82408.21615020 -82011.65425344
entropy T*S EENTRO = 0.14208043
eigenvalues EBANDS = -5235.69050132
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43525350 eV
energy without entropy = -846.57733393 energy(sigma->0) = -846.48261365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) :-0.8957679E-05 (-0.1398706E-02)
number of electron 560.0000453 magnetization
augmentation part 41.6727186 magnetization
Broyden mixing:
rms(total) = 0.37317E-01 rms(broyden)= 0.37090E-01
rms(prec ) = 0.47208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0297
2.7691 2.5294 1.1225 1.1225 0.8850 0.8850 0.8166 0.8166 0.4235 0.4235
0.2816 0.2816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.05283949
-Hartree energ DENC = -78053.56045705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73701144
PAW double counting = 82322.75955343 -81926.16934353
entropy T*S EENTRO = 0.14181117
eigenvalues EBANDS = -5227.11384839
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43526246 eV
energy without entropy = -846.57707363 energy(sigma->0) = -846.48253285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.5374749E-03 (-0.2751990E-03)
number of electron 560.0000453 magnetization
augmentation part 41.6736521 magnetization
Broyden mixing:
rms(total) = 0.24305E-01 rms(broyden)= 0.24277E-01
rms(prec ) = 0.30359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0778
2.9798 2.5940 1.4811 1.0974 1.0180 1.0180 0.8569 0.7774 0.7774 0.4259
0.4259 0.2798 0.2798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.05283949
-Hartree energ DENC = -78062.80539143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76695529
PAW double counting = 82336.23105112 -81939.63462835
entropy T*S EENTRO = 0.14370263
eigenvalues EBANDS = -5217.90749968
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43579994 eV
energy without entropy = -846.57950256 energy(sigma->0) = -846.48370081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2867507E-02 (-0.2308477E-03)
number of electron 560.0000452 magnetization
augmentation part 41.6727139 magnetization
Broyden mixing:
rms(total) = 0.99872E-02 rms(broyden)= 0.98330E-02
rms(prec ) = 0.12755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1079
3.2138 2.5916 1.9462 1.0699 1.0699 1.0109 1.0109 0.8109 0.8109 0.5555
0.4298 0.4298 0.2799 0.2799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.05283949
-Hartree energ DENC = -78072.48020718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79962891
PAW double counting = 82353.61138018 -81957.01483396
entropy T*S EENTRO = 0.14559717
eigenvalues EBANDS = -5208.27024305
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43866744 eV
energy without entropy = -846.58426461 energy(sigma->0) = -846.48719983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2987506E-02 (-0.1704099E-03)
number of electron 560.0000452 magnetization
augmentation part 41.6715299 magnetization
Broyden mixing:
rms(total) = 0.88496E-02 rms(broyden)= 0.87629E-02
rms(prec ) = 0.10865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1315
3.5170 2.5916 2.2235 1.1839 1.1839 1.0290 1.0290 0.7858 0.7858 0.7033
0.5248 0.4275 0.4275 0.2799 0.2799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.05283949
-Hartree energ DENC = -78077.99286533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81944505
PAW double counting = 82378.65267264 -81982.05976376
entropy T*S EENTRO = 0.14623802
eigenvalues EBANDS = -5202.77739204
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44165495 eV
energy without entropy = -846.58789296 energy(sigma->0) = -846.49040095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.2251234E-02 (-0.4149325E-04)
number of electron 560.0000452 magnetization
augmentation part 41.6711591 magnetization
Broyden mixing:
rms(total) = 0.95729E-02 rms(broyden)= 0.95572E-02
rms(prec ) = 0.11636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
4.1994 2.6208 2.3842 1.2490 1.2490 1.0409 1.0409 0.9837 0.8024 0.8024
0.6868 0.5575 0.4234 0.4234 0.2799 0.2799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.05283949
-Hartree energ DENC = -78081.35106635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82853713
PAW double counting = 82394.52250567 -81997.93073330
entropy T*S EENTRO = 0.14622792
eigenvalues EBANDS = -5199.42938772
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44390618 eV
energy without entropy = -846.59013410 energy(sigma->0) = -846.49264882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) :-0.1675359E-02 (-0.4249113E-04)
number of electron 560.0000452 magnetization
augmentation part 41.6709749 magnetization
Broyden mixing:
rms(total) = 0.38380E-02 rms(broyden)= 0.37937E-02
rms(prec ) = 0.45850E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2472
4.9872 2.5345 2.5345 1.4900 1.4900 1.0476 1.0476 0.8915 0.8915 0.8023
0.8023 0.7503 0.5254 0.4239 0.4239 0.2799 0.2799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.05283949
-Hartree energ DENC = -78084.18175329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83416683
PAW double counting = 82403.18087921 -82006.58915450
entropy T*S EENTRO = 0.14608575
eigenvalues EBANDS = -5196.60581602
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44558154 eV
energy without entropy = -846.59166729 energy(sigma->0) = -846.49427679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.9901440E-03 (-0.1858818E-04)
number of electron 560.0000452 magnetization
augmentation part 41.6713011 magnetization
Broyden mixing:
rms(total) = 0.38966E-02 rms(broyden)= 0.38856E-02
rms(prec ) = 0.45457E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2732
5.4773 2.6416 2.4439 1.5775 1.5775 1.0051 1.0051 1.0450 1.0450 0.8050
0.8050 0.8577 0.6867 0.5377 0.4238 0.4238 0.2799 0.2799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.05283949
-Hartree energ DENC = -78085.77054891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83469748
PAW double counting = 82406.43859179 -82009.84652016
entropy T*S EENTRO = 0.14616536
eigenvalues EBANDS = -5195.01896773
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44657169 eV
energy without entropy = -846.59273704 energy(sigma->0) = -846.49529347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2823
total energy-change (2. order) :-0.5583944E-03 (-0.8580308E-05)
number of electron 560.0000452 magnetization
augmentation part 41.6711424 magnetization
Broyden mixing:
rms(total) = 0.12293E-02 rms(broyden)= 0.12049E-02
rms(prec ) = 0.15535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3250
6.2551 2.8137 2.5321 1.5966 1.5966 1.1068 1.1068 1.0957 1.0957 0.8038
0.8038 0.8663 0.8663 0.6934 0.5346 0.4239 0.4239 0.2799 0.2799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.05283949
-Hartree energ DENC = -78086.54135421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83425407
PAW double counting = 82405.15057267 -82008.55905803
entropy T*S EENTRO = 0.14620022
eigenvalues EBANDS = -5194.24775528
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44713008 eV
energy without entropy = -846.59333030 energy(sigma->0) = -846.49586349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2409
total energy-change (2. order) :-0.4104929E-03 (-0.3114363E-05)
number of electron 560.0000452 magnetization
augmentation part 41.6710482 magnetization
Broyden mixing:
rms(total) = 0.11764E-02 rms(broyden)= 0.11658E-02
rms(prec ) = 0.13839E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3473
6.6182 2.9134 2.4099 2.1383 1.3867 1.3867 1.0255 1.0255 0.8089 0.8089
1.0141 1.0141 0.8826 0.8826 0.6876 0.5350 0.4238 0.4238 0.2799 0.2799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.05283949
-Hartree energ DENC = -78087.14156694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83509537
PAW double counting = 82406.73620347 -82010.14524514
entropy T*S EENTRO = 0.14611190
eigenvalues EBANDS = -5193.64814972
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44754057 eV
energy without entropy = -846.59365247 energy(sigma->0) = -846.49624454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1449144E-03 (-0.7397145E-06)
number of electron 560.0000452 magnetization
augmentation part 41.6709960 magnetization
Broyden mixing:
rms(total) = 0.96891E-03 rms(broyden)= 0.96823E-03
rms(prec ) = 0.11293E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3887
7.2335 3.0992 2.4040 2.0207 1.9122 1.4507 1.0662 1.0662 0.8087 0.8087
0.9987 0.9987 0.9019 0.9019 0.8345 0.7141 0.5348 0.4239 0.4239 0.2799
0.2799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.05283949
-Hartree energ DENC = -78087.30678438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83550219
PAW double counting = 82405.47067383 -82008.87978448
entropy T*S EENTRO = 0.14608589
eigenvalues EBANDS = -5193.48338902
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44768549 eV
energy without entropy = -846.59377138 energy(sigma->0) = -846.49638078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1021923E-03 (-0.5695867E-06)
number of electron 560.0000452 magnetization
augmentation part 41.6709957 magnetization
Broyden mixing:
rms(total) = 0.39127E-03 rms(broyden)= 0.38861E-03
rms(prec ) = 0.47243E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4374
7.7696 3.3617 2.5331 2.5331 1.8241 1.3155 1.1655 1.1655 1.0489 1.0489
0.9901 0.9901 0.8089 0.8089 0.8141 0.8141 0.6874 0.5351 0.4239 0.4239
0.2799 0.2799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.05283949
-Hartree energ DENC = -78087.41278979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83523674
PAW double counting = 82405.19380470 -82008.60295938
entropy T*S EENTRO = 0.14601599
eigenvalues EBANDS = -5193.37710641
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44778768 eV
energy without entropy = -846.59380366 energy(sigma->0) = -846.49645967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3888873E-04 (-0.4835607E-06)
number of electron 560.0000452 magnetization
augmentation part 41.6710516 magnetization
Broyden mixing:
rms(total) = 0.36624E-03 rms(broyden)= 0.36333E-03
rms(prec ) = 0.43212E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4453
7.8510 3.7022 2.6336 2.2698 2.2698 1.3638 1.3638 1.0658 1.0658 1.0704
1.0704 0.8073 0.8073 0.8802 0.8802 0.2799 0.2799 0.4239 0.4239 0.7914
0.7034 0.7034 0.5348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.05283949
-Hartree energ DENC = -78087.43712717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83494884
PAW double counting = 82404.81765621 -82008.22661711
entropy T*S EENTRO = 0.14596054
eigenvalues EBANDS = -5193.35265835
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44782657 eV
energy without entropy = -846.59378711 energy(sigma->0) = -846.49648008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1293286E-04 (-0.1770969E-06)
number of electron 560.0000452 magnetization
augmentation part 41.6710567 magnetization
Broyden mixing:
rms(total) = 0.28121E-03 rms(broyden)= 0.28030E-03
rms(prec ) = 0.31146E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4569
7.9113 3.8186 2.6876 2.4534 2.4534 1.3771 1.3771 1.1362 1.1362 1.0816
1.0816 0.9177 0.9177 0.8073 0.8073 0.8084 0.7796 0.7796 0.6913 0.2799
0.2799 0.4239 0.4239 0.5349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.05283949
-Hartree energ DENC = -78087.41822760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83485987
PAW double counting = 82404.86380643 -82008.27272830
entropy T*S EENTRO = 0.14593398
eigenvalues EBANDS = -5193.37149437
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44783950 eV
energy without entropy = -846.59377348 energy(sigma->0) = -846.49648416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.5153139E-05 (-0.8309952E-07)
number of electron 560.0000452 magnetization
augmentation part 41.6710567 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.05283949
-Hartree energ DENC = -78087.40632154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83494671
PAW double counting = 82404.71771692 -82008.12660245
entropy T*S EENTRO = 0.14591664
eigenvalues EBANDS = -5193.38351141
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44784465 eV
energy without entropy = -846.59376130 energy(sigma->0) = -846.49648353
--------------------------------------------------------------------------------------------------------
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 -90.0950 2 -90.1097 3 -90.0971 4 -89.9122 5 -89.9729
6 -90.1010 7 -90.2919 8 -90.0405 9 -90.0637 10 -89.6910
11 -89.9120 12 -90.2371 13 -90.0991 14 -90.0840 15 -90.2257
16 -90.0678 17 -90.9819 18 -89.9158 19 -90.1938 20 -90.0673
21 -90.2682 22 -90.0197 23 -89.9926 24 -90.5438 25 -89.9169
26 -90.3508 27 -90.0783 28 -91.0912 29 -90.6408 30 -90.4579
31 -90.2246 32 -75.4657 33 -76.1029 34 -75.9832 35 -76.0039
36 -76.4595 37 -75.9361 38 -75.9776 39 -75.6920 40 -75.9805
41 -76.1141 42 -76.0014 43 -75.7297 44 -75.9694 45 -76.2454
46 -75.9408 47 -76.5140 48 -75.4480 49 -75.9339 50 -75.9385
51 -76.0048 52 -76.4466 53 -76.0518 54 -75.9955 55 -76.0944
56 -75.9880 57 -76.0997 58 -75.9976 59 -76.1818 60 -75.9354
61 -75.9007 62 -76.3889 63 -75.4541 64 -76.2740 65 -75.9426
66 -76.7296 67 -76.4914 68 -76.2109 69 -75.9403 70 -76.4016
71 -75.9988 72 -76.1993 73 -75.9927 74 -76.3460 75 -76.0155
76 -76.5249 77 -76.0657 78 -76.1798 79 -75.4519 80 -75.8931
81 -75.9227 82 -76.4440 83 -76.4968 84 -76.0007 85 -75.9705
86 -76.7359 87 -76.0086 88 -76.3441 89 -76.0049 90 -76.2352
91 -75.9486 92 -75.9214 93 -75.9649 94 -75.7915 95 -76.2348
96 -76.2618 97 -76.1191 98 -76.1783 99 -75.7455 100 -75.7700
101 -75.9969 102 -38.9453 103 -40.6898 104 -38.9586 105 -40.6695
106 -38.9271 107 -40.7152 108 -38.9453 109 -40.7224 110 -40.2364
111 -40.2433 112 -40.3825 113 -40.0178 114 -39.8868 115 -40.0768
116 -40.2667 117 -40.0224
E-fermi : -2.2970 XC(G=0): -6.1309 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2200 2.00000
2 -21.6868 2.00000
3 -21.6391 2.00000
4 -21.5309 2.00000
5 -21.4982 2.00000
6 -21.3887 2.00000
7 -21.3733 2.00000
8 -21.3382 2.00000
9 -21.3060 2.00000
10 -21.2746 2.00000
11 -21.2650 2.00000
12 -21.2470 2.00000
13 -21.1852 2.00000
14 -21.0993 2.00000
15 -21.0546 2.00000
16 -20.9715 2.00000
17 -20.9211 2.00000
18 -20.9119 2.00000
19 -20.8362 2.00000
20 -20.8161 2.00000
21 -20.7668 2.00000
22 -20.7593 2.00000
23 -20.7401 2.00000
24 -20.6931 2.00000
25 -20.5896 2.00000
26 -20.5239 2.00000
27 -20.4500 2.00000
28 -20.4062 2.00000
29 -20.3502 2.00000
30 -20.3250 2.00000
31 -20.3002 2.00000
32 -20.2718 2.00000
33 -20.2500 2.00000
34 -20.1916 2.00000
35 -20.1782 2.00000
36 -20.1164 2.00000
37 -20.1082 2.00000
38 -20.0844 2.00000
39 -20.0467 2.00000
40 -20.0318 2.00000
41 -20.0004 2.00000
42 -19.9590 2.00000
43 -19.9309 2.00000
44 -19.9007 2.00000
45 -19.8775 2.00000
46 -19.8608 2.00000
47 -19.8300 2.00000
48 -19.8029 2.00000
49 -19.7773 2.00000
50 -19.7445 2.00000
51 -19.7285 2.00000
52 -19.7211 2.00000
53 -19.7018 2.00000
54 -19.6796 2.00000
55 -19.6673 2.00000
56 -19.6614 2.00000
57 -19.6566 2.00000
58 -19.6544 2.00000
59 -19.6302 2.00000
60 -19.6300 2.00000
61 -19.6233 2.00000
62 -19.6125 2.00000
63 -19.6090 2.00000
64 -19.5970 2.00000
65 -19.5829 2.00000
66 -19.5739 2.00000
67 -19.5584 2.00000
68 -19.5437 2.00000
69 -19.5369 2.00000
70 -19.4373 2.00000
71 -11.5341 2.00000
72 -11.1079 2.00000
73 -11.0238 2.00000
74 -10.7619 2.00000
75 -10.7599 2.00000
76 -10.7269 2.00000
77 -10.7048 2.00000
78 -10.6697 2.00000
79 -10.6187 2.00000
80 -10.5128 2.00000
81 -10.3414 2.00000
82 -9.9581 2.00000
83 -9.9424 2.00000
84 -9.9059 2.00000
85 -9.7797 2.00000
86 -9.7741 2.00000
87 -9.7435 2.00000
88 -9.7020 2.00000
89 -9.6803 2.00000
90 -9.5944 2.00000
91 -9.5522 2.00000
92 -9.2646 2.00000
93 -9.0212 2.00000
94 -8.8936 2.00000
95 -8.8722 2.00000
96 -8.7885 2.00000
97 -8.7437 2.00000
98 -8.7220 2.00000
99 -8.6313 2.00000
100 -8.6086 2.00000
101 -8.5585 2.00000
102 -8.5041 2.00000
103 -8.4348 2.00000
104 -8.3224 2.00000
105 -8.2900 2.00000
106 -8.2536 2.00000
107 -8.1890 2.00000
108 -8.1261 2.00000
109 -8.0205 2.00000
110 -8.0108 2.00000
111 -8.0057 2.00000
112 -7.9782 2.00000
113 -7.9039 2.00000
114 -7.8817 2.00000
115 -7.8702 2.00000
116 -7.8292 2.00000
117 -7.8114 2.00000
118 -7.7940 2.00000
119 -7.7551 2.00000
120 -7.7176 2.00000
121 -7.6913 2.00000
122 -7.6564 2.00000
123 -7.6463 2.00000
124 -7.6018 2.00000
125 -7.5725 2.00000
126 -7.5344 2.00000
127 -7.5149 2.00000
128 -7.4706 2.00000
129 -7.4648 2.00000
130 -7.4348 2.00000
131 -7.4234 2.00000
132 -7.3949 2.00000
133 -7.3433 2.00000
134 -7.3306 2.00000
135 -7.3232 2.00000
136 -7.2493 2.00000
137 -7.2073 2.00000
138 -7.1763 2.00000
139 -7.0007 2.00000
140 -6.9199 2.00000
141 -6.7479 2.00000
142 -6.3716 2.00000
143 -6.0653 2.00000
144 -5.8224 2.00000
145 -5.7295 2.00000
146 -5.6742 2.00000
147 -5.6518 2.00000
148 -5.5748 2.00000
149 -5.5097 2.00000
150 -5.4836 2.00000
151 -5.4361 2.00000
152 -5.4088 2.00000
153 -5.3796 2.00000
154 -5.3445 2.00000
155 -5.3259 2.00000
156 -5.2886 2.00000
157 -5.2763 2.00000
158 -5.2658 2.00000
159 -5.2386 2.00000
160 -5.2177 2.00000
161 -5.2123 2.00000
162 -5.1541 2.00000
163 -5.1311 2.00000
164 -5.1240 2.00000
165 -5.1001 2.00000
166 -5.0997 2.00000
167 -5.0492 2.00000
168 -4.9952 2.00000
169 -4.9545 2.00000
170 -4.9308 2.00000
171 -4.9124 2.00000
172 -4.9007 2.00000
173 -4.8834 2.00000
174 -4.8452 2.00000
175 -4.8216 2.00000
176 -4.8171 2.00000
177 -4.7893 2.00000
178 -4.7552 2.00000
179 -4.7058 2.00000
180 -4.6957 2.00000
181 -4.6693 2.00000
182 -4.6485 2.00000
183 -4.6390 2.00000
184 -4.6220 2.00000
185 -4.5802 2.00000
186 -4.5585 2.00000
187 -4.5446 2.00000
188 -4.5395 2.00000
189 -4.5309 2.00000
190 -4.5101 2.00000
191 -4.5095 2.00000
192 -4.4625 2.00000
193 -4.4298 2.00000
194 -4.4088 2.00000
195 -4.4005 2.00000
196 -4.3916 2.00000
197 -4.3468 2.00000
198 -4.3431 2.00000
199 -4.3212 2.00000
200 -4.2792 2.00000
201 -4.2478 2.00000
202 -4.2118 2.00000
203 -4.1885 2.00000
204 -4.1603 2.00000
205 -4.1438 2.00000
206 -4.1229 2.00000
207 -4.1083 2.00000
208 -4.0965 2.00000
209 -4.0732 2.00000
210 -4.0533 2.00000
211 -4.0398 2.00000
212 -4.0268 2.00000
213 -3.9818 2.00000
214 -3.9202 2.00000
215 -3.8957 2.00000
216 -3.8668 2.00000
217 -3.8550 2.00000
218 -3.8024 2.00000
219 -3.7875 2.00000
220 -3.7667 2.00000
221 -3.7552 2.00000
222 -3.7508 2.00000
223 -3.7248 2.00000
224 -3.6871 2.00000
225 -3.6564 2.00000
226 -3.6278 2.00000
227 -3.6178 2.00000
228 -3.6003 2.00000
229 -3.5889 2.00000
230 -3.5700 2.00000
231 -3.5591 2.00000
232 -3.5538 2.00000
233 -3.5387 2.00000
234 -3.5038 2.00000
235 -3.4777 2.00000
236 -3.4367 2.00000
237 -3.4198 2.00000
238 -3.4044 2.00000
239 -3.3902 2.00000
240 -3.3631 2.00000
241 -3.3558 2.00000
242 -3.3242 2.00000
243 -3.2901 2.00000
244 -3.2761 2.00000
245 -3.2501 2.00000
246 -3.2166 2.00000
247 -3.1819 2.00000
248 -3.1741 2.00000
249 -3.1572 2.00000
250 -3.1465 2.00000
251 -3.1184 2.00000
252 -3.1159 2.00000
253 -3.0755 2.00000
254 -3.0554 2.00000
255 -3.0383 2.00000
256 -3.0072 2.00001
257 -2.9915 2.00001
258 -2.9571 2.00003
259 -2.9530 2.00004
260 -2.9416 2.00005
261 -2.9363 2.00006
262 -2.8931 2.00021
263 -2.8778 2.00032
264 -2.8494 2.00066
265 -2.8458 2.00073
266 -2.7816 2.00324
267 -2.7494 2.00626
268 -2.7291 2.00920
269 -2.6949 2.01653
270 -2.6613 2.02721
271 -2.6578 2.02853
272 -2.6001 2.05388
273 -2.5428 2.07091
274 -2.5342 2.07044
275 -2.4948 2.04790
276 -2.4619 1.99217
277 -2.4503 1.96195
278 -2.4421 1.93697
279 -2.4022 1.76810
280 -2.3874 1.68576
281 2.6793 -0.00000
282 3.1203 0.00000
283 3.6621 0.00000
284 4.0542 0.00000
285 4.3785 0.00000
286 4.3999 0.00000
287 4.5073 0.00000
288 4.5942 0.00000
289 4.6587 0.00000
290 4.8291 0.00000
291 4.9632 0.00000
292 5.0631 0.00000
293 5.1119 0.00000
294 5.2859 0.00000
295 5.3009 0.00000
296 5.3752 0.00000
297 5.3952 0.00000
298 5.4438 0.00000
299 5.5290 0.00000
300 5.5495 0.00000
301 5.5822 0.00000
302 5.7057 0.00000
303 5.7741 0.00000
304 5.8235 0.00000
305 5.8661 0.00000
306 5.9418 0.00000
307 6.0052 0.00000
308 6.1070 0.00000
309 6.1487 0.00000
310 6.2198 0.00000
311 6.2430 0.00000
312 6.2845 0.00000
313 6.3296 0.00000
314 6.3776 0.00000
315 6.4165 0.00000
316 6.4432 0.00000
317 6.4738 0.00000
318 6.4977 0.00000
319 6.5527 0.00000
320 6.5589 0.00000
321 6.5988 0.00000
322 6.6192 0.00000
323 6.6403 0.00000
324 6.7018 0.00000
325 6.7075 0.00000
326 6.7544 0.00000
327 6.7954 0.00000
328 6.8120 0.00000
329 6.8656 0.00000
330 6.8783 0.00000
331 6.9155 0.00000
332 6.9337 0.00000
333 6.9588 0.00000
334 6.9993 0.00000
335 7.0247 0.00000
336 7.0611 0.00000
337 7.1019 0.00000
338 7.1156 0.00000
339 7.1365 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57499.89791 57550.69696-68971.73064 0.19386 287.08112 -176.15025
Hartree 67620.71817 67298.97301-56832.19559 26.14289 288.90692 -61.18246
E(xc) -2611.12044 -2609.24509 -2610.81587 0.82863 -0.11710 -0.39781
Local ************************117914.20836 -2.63435 -580.32299 194.76534
n-local -803.53234 -794.64124 -778.83196 -9.36856 -1.44314 -3.67003
augment 337.22374 330.99715 328.71962 -0.34356 0.44311 2.99625
Kinetic 10562.27297 10462.74367 10425.21000 -7.25320 5.37570 44.99578
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.2989097 -25.1731921 -41.8388723 7.5656978 -0.0763840 1.3568053
in kB -11.7391534 -18.1307811 -30.1340978 5.4491306 -0.0550149 0.9772277
external PRESSURE = -20.0013441 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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0.556E+01 -.823E+02 0.643E+03 -.838E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.437E-03 -.334E-03 0.411E-03
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0.169E+02 0.216E+03 -.898E+03 -.231E+02 -.239E+03 0.914E+03 0.618E+01 0.232E+02 -.153E+02 0.179E-03 0.212E-03 0.113E-02
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0.776E+02 0.124E+03 -.993E+03 -.897E+02 -.128E+03 0.102E+04 0.121E+02 0.335E+01 -.293E+02 0.521E-03 0.457E-03 0.178E-02
0.711E+02 -.474E+02 0.905E+03 -.933E+02 0.415E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.190E-03 -.190E-03 0.512E-03
0.449E+02 -.576E+02 -.112E+03 -.561E+02 0.698E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 0.755E-04 0.144E-03 0.269E-03
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0.706E+00 0.442E+01 -.491E+03 -.812E+00 -.194E+02 0.480E+03 0.801E-01 0.149E+02 0.106E+02 -.507E-03 -.279E-03 0.123E-02
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0.443E+01 0.491E+02 0.702E+03 -.449E+01 -.641E+02 -.706E+03 0.160E+00 0.151E+02 0.361E+01 0.418E-03 0.345E-03 -.153E-03
0.470E+02 0.628E+02 -.180E+03 -.609E+02 -.760E+02 0.164E+03 0.131E+02 0.133E+02 0.176E+02 -.657E-03 0.164E-03 0.804E-03
0.123E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.415E+01 -.566E-03 0.298E-03 0.170E-03
0.266E+02 0.159E+02 -.389E+03 -.368E+02 -.926E+01 0.401E+03 0.101E+02 -.666E+01 -.121E+02 -.769E-04 -.110E-03 0.574E-03
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0.670E+02 -.112E+03 -.646E+03 -.857E+02 0.113E+03 0.626E+03 0.189E+02 -.120E+01 0.195E+02 -.680E-03 -.182E-03 0.170E-02
-.233E+02 -.526E+02 0.302E+03 0.290E+02 0.657E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 -.227E-03 0.211E-03 0.117E-04
0.414E+02 -.133E+03 -.837E+03 -.131E+02 0.116E+03 0.835E+03 -.285E+02 0.171E+02 0.219E+01 0.794E-03 -.338E-03 0.134E-02
0.710E+02 0.951E+02 -.914E+03 -.804E+02 -.985E+02 0.926E+03 0.958E+01 0.318E+01 -.123E+02 0.456E-03 0.120E-02 0.162E-02
0.704E+01 -.142E+02 -.499E+03 -.276E+02 0.398E+02 0.492E+03 0.206E+02 -.255E+02 0.752E+01 0.831E-03 0.616E-03 0.138E-02
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0.822E+02 -.147E+03 -.687E+03 -.945E+02 0.170E+03 0.661E+03 0.122E+02 -.225E+02 0.265E+02 0.505E-03 -.426E-03 0.158E-02
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0.149E+03 -.133E+03 -.857E+03 -.180E+03 0.152E+03 0.840E+03 0.306E+02 -.184E+02 0.170E+02 -.301E-03 -.670E-03 -.822E-03
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-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.924E-05 0.819E-04 -.726E-04
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.588E-04 -.535E-04 -.742E-05
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.213E-04 -.107E-03 -.823E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 0.321E-05 0.138E-03 0.680E-04
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.840E-05 0.931E-04 -.634E-04
-.291E+02 0.412E+02 -.286E+02 0.344E+02 -.446E+02 0.241E+02 -.536E+01 0.341E+01 0.452E+01 0.169E-03 -.229E-04 0.786E-04
0.461E+02 0.544E+02 -.947E+02 -.519E+02 -.590E+02 0.913E+02 0.581E+01 0.464E+01 0.339E+01 -.164E-03 -.108E-03 0.128E-03
0.486E+02 -.755E+02 -.145E+03 -.535E+02 0.819E+02 0.144E+03 0.503E+01 -.649E+01 0.607E+00 -.311E-04 -.120E-03 0.108E-03
-.250E+02 0.745E+02 -.160E+03 0.272E+02 -.821E+02 0.160E+03 -.226E+01 0.772E+01 -.315E+00 -.332E-04 0.162E-03 0.298E-03
0.263E+02 -.497E+01 -.196E+03 -.305E+02 0.250E+01 0.203E+03 0.426E+01 0.248E+01 -.650E+01 0.132E-03 -.147E-04 0.892E-04
-.775E+02 -.527E+02 -.156E+03 0.839E+02 0.580E+02 0.157E+03 -.631E+01 -.534E+01 -.777E+00 -.433E-03 -.411E-03 -.688E-04
-.839E+01 -.860E+01 -.197E+03 0.109E+02 0.799E+01 0.205E+03 -.242E+01 0.522E+00 -.801E+01 -.418E-04 -.107E-03 -.551E-03
0.447E+02 -.722E+02 -.204E+03 -.473E+02 0.767E+02 0.210E+03 0.254E+01 -.449E+01 -.677E+01 0.271E-03 -.438E-03 -.207E-03
-----------------------------------------------------------------------------------------------
-.950E+02 -.806E+02 0.487E+02 0.568E-13 0.341E-12 0.350E-11 0.951E+02 0.806E+02 -.487E+02 0.159E-02 0.843E-03 0.463E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.034351 0.051782 0.014971
3.58959 1.21708 7.20073 -0.068363 -0.050677 0.027996
2.96246 0.87661 14.27943 0.020190 -0.114960 -0.053950
0.92656 3.88259 3.51145 -0.026790 -0.002293 0.085836
0.85831 3.73111 10.84176 -0.100066 0.303513 -0.570368
3.37277 3.62283 5.36114 0.017222 0.008120 0.072400
3.33302 3.42544 12.59558 -0.018247 -0.218892 -0.171877
1.20356 6.15965 8.95365 -0.045169 -0.131758 0.095281
3.64701 6.09212 7.18926 0.025671 0.014136 0.109826
3.09037 5.82420 14.38942 0.139451 -0.082093 0.831839
1.05408 8.74028 3.43899 0.013809 0.001786 0.094766
0.80825 8.54511 10.86511 0.248075 -0.088288 -0.096194
3.45220 8.50379 5.35799 -0.002212 -0.042064 0.092151
3.31614 8.19244 12.62645 0.014982 0.393928 -0.211694
6.03615 1.69686 9.06506 0.066902 -0.091174 -0.231991
8.42030 0.97298 7.22532 0.080611 0.001719 -0.002861
7.90940 1.19833 14.45690 -0.031775 -0.019789 0.059156
5.76205 3.60490 3.48479 0.012053 0.021323 0.081722
5.79472 4.14746 10.80471 -0.178282 0.865456 -0.275549
8.20043 3.39586 5.38124 0.034271 -0.002051 0.099740
8.11459 3.44708 12.56220 -0.019062 0.014713 -0.052375
6.10805 6.62384 9.02796 -0.047732 -0.068867 0.097385
8.48264 5.90085 7.15209 -0.001864 0.031216 0.084560
7.92088 6.40387 15.29970 -0.275820 0.039862 0.175829
5.83325 8.48218 3.46283 0.000482 0.015240 0.088265
5.69748 9.02149 10.85720 0.413809 -0.673979 0.603172
8.29882 8.29484 5.30974 0.011512 -0.013917 0.130217
8.14108 8.33572 12.77722 -0.053358 0.213116 -0.093063
9.39320 3.78499 15.24409 0.004097 -0.097927 -0.036695
5.27975 2.16053 15.28892 -0.031777 0.145461 0.135435
5.92081 4.82522 16.88125 0.072141 0.115426 -0.000849
0.64439 0.17696 2.42622 -0.010564 -0.009104 -0.033433
0.74100 0.30869 10.27768 -0.117131 -0.007196 -0.057211
2.88448 2.37469 6.29324 -0.004063 0.041680 -0.021441
2.97431 1.84864 12.96300 -0.011604 0.116757 -0.121015
1.45151 2.64674 2.52576 0.006344 0.007161 -0.042704
1.46876 2.72366 9.72716 -0.030768 -0.081805 -0.022381
4.02164 4.79926 6.28100 0.010200 -0.108614 -0.059188
3.46002 4.30977 13.95924 -0.062895 -0.005862 -0.097592
4.47974 3.03892 4.31776 0.055953 -0.021708 -0.051183
4.31661 3.68215 11.26569 -0.535106 -0.628403 1.396434
2.11706 4.27240 4.55941 -0.071281 0.018740 -0.054722
1.87875 3.96148 12.05196 0.015689 0.013871 0.027203
2.55190 0.71329 8.35220 0.040237 -0.000681 -0.026792
1.47505 0.72004 14.92176 -0.128887 0.031103 0.090045
0.08341 1.43866 7.87971 -0.023911 0.023023 -0.034820
8.72815 2.25777 15.41805 0.068673 0.043809 0.024550
0.44175 5.09899 2.57529 0.004913 -0.002231 -0.019958
0.63773 5.16482 10.10864 -0.228410 0.106799 -0.317866
2.95125 7.26048 6.28911 -0.022887 0.083237 -0.068171
3.65587 6.71585 13.15673 0.012865 -0.006213 -0.311997
1.56248 7.45987 2.50371 0.002393 -0.013298 -0.034876
1.35048 7.61258 9.66019 -0.036774 0.085907 0.045000
4.05657 9.69745 6.29069 0.017948 -0.062975 -0.043438
3.63448 9.20491 13.86178 -0.003161 -0.051796 -0.053148
4.59099 7.91576 4.35308 0.061548 0.007763 -0.043987
4.23281 8.50859 11.33557 0.301735 0.165482 -0.334391
2.22236 9.13945 4.50719 -0.068593 0.020481 -0.056613
1.76818 8.44328 12.17650 0.068767 -0.010991 0.081283
2.64685 5.65476 8.40204 0.025103 0.021298 -0.052339
0.22681 6.28753 7.66557 0.004955 0.042565 -0.051337
9.01402 5.27297 15.88761 0.164851 0.060706 0.073000
5.38392 9.65427 2.45359 0.028376 -0.019170 -0.029274
5.55520 0.81078 10.34841 0.084264 -0.054255 0.255837
7.91224 1.92803 6.01403 -0.025091 0.064247 -0.028903
7.61729 1.95412 13.02878 -0.030283 0.050185 -0.039846
6.28554 2.33641 2.54176 -0.006917 -0.006182 -0.034370
6.36658 3.19261 9.61539 0.060978 -0.042392 0.203872
8.51294 4.36385 6.64820 -0.008148 -0.107838 -0.088865
8.92999 4.18867 13.73185 0.016741 0.004283 0.005245
9.44878 3.23774 4.36018 0.094343 -0.016786 -0.078787
9.16950 3.21020 11.41731 1.149770 -0.296217 -1.777477
6.92645 3.97821 4.56292 -0.072632 0.021800 -0.052313
6.82780 4.26035 12.05903 0.018216 -0.009955 -0.002869
7.34095 0.97883 8.43504 -0.106681 0.032877 0.071894
6.49738 1.00714 15.28785 -0.028035 0.014111 0.018972
4.89956 1.84076 7.92183 0.042590 0.016533 0.057025
3.83931 1.44801 15.53771 0.028191 0.060422 0.044710
5.34721 4.79373 2.48188 0.013730 0.008957 -0.047875
5.67529 5.67096 10.26805 -0.184745 0.028408 -0.306827
7.99725 6.80777 5.89551 -0.020044 0.074064 -0.068247
8.03919 6.99986 13.74724 -0.026723 -0.089033 0.104347
6.32564 7.19929 2.52386 0.009187 0.001198 -0.031449
6.26555 8.12359 9.63228 -0.012230 0.118853 -0.050990
8.61515 9.23336 6.60173 0.003833 -0.075668 -0.063738
8.61202 9.53746 13.91579 -0.070278 -0.035586 0.033618
9.54610 8.16156 4.28925 0.095246 -0.005692 -0.075050
9.07397 8.10290 11.39116 -0.883776 0.213287 1.933249
7.02883 8.89158 4.49465 -0.087267 0.052473 -0.078252
6.70564 8.84921 12.17222 -0.025684 -0.009751 -0.034344
7.51065 6.08997 8.43386 -0.007625 -0.014540 -0.021651
6.48236 5.65748 15.55823 0.185478 -0.044665 0.060318
5.01577 6.66898 7.83504 -0.029429 0.015805 -0.076576
3.92025 6.00184 15.79876 -0.249752 -0.124619 -0.687088
5.38217 3.36822 16.35990 0.116554 -0.166883 -0.002733
5.28756 2.68946 13.72335 -0.019765 0.031488 0.063556
8.10392 7.62027 16.39096 0.076038 0.094431 -0.048528
1.17703 3.56714 15.75235 -0.044697 -0.018258 -0.025466
1.55201 6.32583 14.60543 -0.121648 0.023433 -0.089204
7.16719 4.39769 17.90628 0.048384 -0.003545 -0.149760
4.91808 5.65936 17.92055 0.077472 -0.145350 -0.060652
0.95210 1.12076 2.52247 -0.001276 -0.004255 0.005211
1.89314 2.93082 1.70904 0.006590 -0.012061 0.018913
0.88183 5.99330 2.57623 -0.000928 -0.008100 0.010641
1.99364 7.70856 1.66965 0.000874 -0.009603 0.034320
5.71907 0.84666 2.54068 0.000849 -0.013578 -0.012569
6.66177 2.60193 1.68657 0.001332 -0.006243 0.023675
5.72170 5.71592 2.54705 0.005257 -0.006844 0.007870
6.71525 7.45201 1.67072 0.007396 -0.012546 0.030490
5.97589 2.24559 13.17804 -0.017501 0.009282 -0.004291
0.79486 0.16487 14.49408 -0.035132 -0.022583 -0.023983
7.49751 8.37564 16.29154 0.066900 -0.032633 0.049956
1.43137 2.61828 15.77672 -0.027571 0.104238 -0.003276
1.06368 6.01229 15.39024 0.018383 0.010066 -0.025617
7.88889 5.04334 17.98293 0.078167 -0.023220 -0.007544
5.21945 5.58366 18.83839 0.131597 -0.082592 0.143799
3.60269 6.52477 16.54705 -0.069433 0.052623 0.040903
-----------------------------------------------------------------------------------
total drift: 0.041115 -0.029001 0.075922
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4478446541 eV
energy without entropy= -846.5937612966 energy(sigma->0) = -846.49648353
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.991 0.508 2.131
4 0.627 0.982 0.504 2.113
5 0.623 0.994 0.528 2.145
6 0.619 0.975 0.509 2.103
7 0.606 0.926 0.471 2.003
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.992 0.507 2.130
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.627 0.998 0.527 2.152
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.043
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.519 2.130
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.559 2.228
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.932 0.457 2.007
25 0.629 0.983 0.501 2.112
26 0.615 0.964 0.501 2.080
27 0.617 0.981 0.519 2.116
28 0.598 0.887 0.428 1.914
29 0.622 0.954 0.472 2.049
30 0.623 0.966 0.487 2.076
31 0.615 0.929 0.454 1.998
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 2.975 0.006 4.217
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 1.238 3.000 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.235 2.975 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.237 3.002 0.006 4.245
44 1.235 2.992 0.006 4.232
45 1.239 2.973 0.010 4.222
46 1.230 3.006 0.005 4.241
47 1.236 2.961 0.006 4.203
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 2.998 0.007 4.244
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 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.004 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.996 0.005 4.234
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.956 0.006 4.202
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.231 3.006 0.005 4.242
76 1.240 2.951 0.007 4.198
77 1.231 3.006 0.005 4.241
78 1.243 2.974 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 2.965 0.004 4.198
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 2.956 0.006 4.200
89 1.233 2.993 0.005 4.232
90 1.229 2.979 0.004 4.212
91 1.231 3.009 0.005 4.245
92 1.240 2.966 0.006 4.212
93 1.230 3.008 0.005 4.243
94 1.241 2.977 0.010 4.228
95 1.228 2.997 0.004 4.229
96 1.246 2.978 0.011 4.235
97 1.244 2.952 0.011 4.207
98 1.246 2.954 0.011 4.211
99 1.243 2.965 0.010 4.218
100 1.246 2.946 0.011 4.202
101 1.249 2.944 0.011 4.204
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 0.152 0.006 0.000 0.158
113 0.147 0.006 0.000 0.153
114 0.150 0.006 0.000 0.156
115 0.153 0.006 0.000 0.160
116 0.156 0.006 0.000 0.162
117 0.152 0.006 0.000 0.159
--------------------------------------------------
tot 108.13 239.27 16.09 363.50
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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): 1057.816
User time (sec): 843.928
System time (sec): 213.889
Elapsed time (sec): 1057.996
Maximum memory used (kb): 952432.
Average memory used (kb): N/A
Minor page faults: 329546
Major page faults: 0
Voluntary context switches: 24895