iterations/neb0_image08_iter81_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.02 03:54:56
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.089 0.609- 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 1.59 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.349 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.314 0.597 0.613- 39 1.62 94 1.63 99 1.63 51 1.64
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.842 0.538- 57 1.61 51 1.61 59 1.63 55 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.810 0.125 0.618- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.814 0.661 0.654- 92 1.64 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 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.857 0.546- 90 1.63 82 1.66 88 1.70 86 1.72
29 0.964 0.390 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.540 0.224 0.653- 95 1.61 78 1.63 96 1.65 76 1.67
31 0.612 0.494 0.721- 95 1.64 92 1.66 100 1.66 101 1.66
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.304 0.188 0.552- 3 1.64 7 1.65
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.351 0.441 0.595- 10 1.62 7 1.63
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.67
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.406 0.514- 5 1.59 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.149 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.233 0.658- 17 1.65 29 1.68
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.369 0.687 0.559- 14 1.61 10 1.64
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.944 0.592- 3 1.62 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 0.871 0.520- 12 1.63 14 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.927 0.544 0.678- 29 1.67 24 1.68
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.780 0.202 0.557- 21 1.64 17 1.64
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.916 0.431 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.58 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.438 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.665 0.106 0.653- 17 1.65 30 1.67
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.391 0.152 0.663- 30 1.63 3 1.64
79 0.549 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.821 0.699 0.252- 23 1.62 27 1.63
82 0.824 0.720 0.587- 28 1.66 24 1.67
83 0.649 0.739 0.108- 109 0.97 25 1.66
84 0.643 0.834 0.411- 26 1.62 22 1.62
85 0.884 0.948 0.282- 16 1.62 27 1.63
86 0.880 0.980 0.595- 17 1.66 28 1.72
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.70
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.63 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.667 0.584 0.666- 24 1.64 31 1.66
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.616 0.672- 117 0.96 10 1.63
95 0.556 0.345 0.699- 30 1.61 31 1.64
96 0.540 0.278 0.586- 110 0.98 30 1.65
97 0.837 0.786 0.700- 112 0.97 24 1.64
98 0.121 0.369 0.672- 113 0.98 29 1.62
99 0.156 0.649 0.622- 114 0.98 10 1.63
100 0.741 0.453 0.764- 115 0.97 31 1.66
101 0.504 0.574 0.765- 116 0.97 31 1.66
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.611 0.233 0.563- 96 0.98
111 0.079 0.016 0.619- 45 0.98
112 0.774 0.863 0.698- 97 0.97
113 0.148 0.272 0.674- 98 0.98
114 0.108 0.618 0.656- 99 0.98
115 0.815 0.520 0.767- 100 0.97
116 0.539 0.571 0.804- 101 0.97
117 0.369 0.662 0.705- 94 0.96
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.302506220 0.089235990 0.609121920
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341550310 0.349067400 0.537011980
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.313815500 0.596711640 0.613184620
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.339315020 0.842447020 0.538487410
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.809590600 0.124721200 0.617866220
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832712590 0.354316190 0.536197860
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.813772560 0.660758960 0.654042610
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834505000 0.856753890 0.545557790
0.963598940 0.390391230 0.650798190
0.539641610 0.223532940 0.653156830
0.611705220 0.494331820 0.721244060
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.304155920 0.187508420 0.552143220
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.350949420 0.440988960 0.594955920
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192667330 0.405672950 0.514221180
0.261885800 0.073200270 0.356510000
0.149476800 0.073538370 0.636858880
0.008559350 0.147641230 0.336342060
0.895940100 0.233233700 0.658472840
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.368571870 0.687444400 0.558894580
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373079550 0.944183330 0.591986680
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.180579340 0.870834600 0.519965360
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.927423380 0.544496760 0.678215980
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.779735200 0.202296530 0.556781220
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.915770630 0.430837090 0.586178600
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700770950 0.437690380 0.514592410
0.753356380 0.100451130 0.360046030
0.664515610 0.105652530 0.653191030
0.502812360 0.188906410 0.338139770
0.390619250 0.152196700 0.662914610
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.823566270 0.719978310 0.587466510
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.880479080 0.979778570 0.594789770
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687773440 0.908385830 0.519423280
0.770772090 0.624976230 0.359995680
0.667379720 0.583718480 0.665788420
0.514737690 0.684396840 0.334435130
0.401813880 0.615850800 0.671582590
0.555723050 0.345206280 0.699290520
0.540121930 0.278267210 0.586423160
0.837204980 0.786005420 0.700043690
0.120586240 0.369106770 0.672370460
0.156014250 0.648876120 0.622303610
0.741408300 0.452972480 0.764034610
0.503931490 0.574335180 0.765196240
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
0.611156240 0.233324640 0.563234370
0.079424160 0.016332620 0.618661480
0.773598820 0.862666460 0.697636880
0.147821150 0.272307050 0.673691090
0.107650520 0.618316120 0.656496670
0.814747300 0.520027840 0.766573160
0.538812800 0.570939200 0.803984020
0.368509660 0.662193770 0.705177310
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
0.30250622 0.08923599 0.60912192
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34155031 0.34906740 0.53701198
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31381550 0.59671164 0.61318462
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.33931502 0.84244702 0.53848741
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.80959060 0.12472120 0.61786622
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83271259 0.35431619 0.53619786
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81377256 0.66075896 0.65404261
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83450500 0.85675389 0.54555779
0.96359894 0.39039123 0.65079819
0.53964161 0.22353294 0.65315683
0.61170522 0.49433182 0.72124406
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30415592 0.18750842 0.55214322
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35094942 0.44098896 0.59495592
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19266733 0.40567295 0.51422118
0.26188580 0.07320027 0.35651000
0.14947680 0.07353837 0.63685888
0.00855935 0.14764123 0.33634206
0.89594010 0.23323370 0.65847284
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.36857187 0.68744440 0.55889458
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37307955 0.94418333 0.59198668
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18057934 0.87083460 0.51996536
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92742338 0.54449676 0.67821598
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.77973520 0.20229653 0.55678122
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91577063 0.43083709 0.58617860
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70077095 0.43769038 0.51459241
0.75335638 0.10045113 0.36004603
0.66451561 0.10565253 0.65319103
0.50281236 0.18890641 0.33813977
0.39061925 0.15219670 0.66291461
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82356627 0.71997831 0.58746651
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88047908 0.97977857 0.59478977
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68777344 0.90838583 0.51942328
0.77077209 0.62497623 0.35999568
0.66737972 0.58371848 0.66578842
0.51473769 0.68439684 0.33443513
0.40181388 0.61585080 0.67158259
0.55572305 0.34520628 0.69929052
0.54012193 0.27826721 0.58642316
0.83720498 0.78600542 0.70004369
0.12058624 0.36910677 0.67237046
0.15601425 0.64887612 0.62230361
0.74140830 0.45297248 0.76403461
0.50393149 0.57433518 0.76519624
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
0.61115624 0.23332464 0.56323437
0.07942416 0.01633262 0.61866148
0.77359882 0.86266646 0.69763688
0.14782115 0.27230705 0.67369109
0.10765052 0.61831612 0.65649667
0.81474730 0.52002784 0.76657316
0.53881280 0.57093920 0.80398402
0.36850966 0.66219377 0.70517731
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.94771741 0.86954404 14.27031342
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32817552 3.40142445 12.58094482
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.05791865 5.81454917 14.36549306
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.30639414 8.20907335 12.61551073
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.88890988 1.21532328 14.47517208
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11421794 3.45257034 12.56187188
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92966023 6.43864675 15.32270097
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13168376 8.34848407 12.78115333
9.38961642 3.80409707 15.24669174
5.25844053 2.17817650 15.30194920
5.96065141 4.81692744 16.89707504
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96379261 1.82714205 12.93543467
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.41976345 4.29713754 13.93843691
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87741212 3.95300704 12.04700925
2.55189904 0.71328685 8.35220220
1.45654977 0.71658141 14.92012605
0.08340505 1.43866339 7.87971415
8.73032704 2.27270381 15.42649098
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.59148224 6.69867822 13.09360337
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63540652 9.20042451 13.86887450
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.75962287 8.48569101 12.18158207
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.03711019 5.30575067 15.88902695
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.59798930 1.97124212 13.04409225
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92356207 4.19821447 13.73280466
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82853638 4.26499512 12.05570631
7.34094564 0.97882796 8.43504318
6.47525275 1.02951206 15.30275043
4.89956454 1.84076451 7.92183033
3.80631897 1.48305335 15.53055135
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.02509328 7.01569905 13.76297741
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.57966991 9.54727592 13.93454440
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70188449 8.85160221 12.16888239
7.51064989 6.08996838 8.43386359
6.50316155 5.68793966 15.59787805
5.01576877 6.66898182 7.83503921
3.91540303 6.00104727 15.73362201
5.41514323 3.36380046 16.38275453
5.26312092 2.71152474 13.73853414
8.15799323 7.65908833 16.40039956
1.17503091 3.59669448 15.75207998
1.52025278 6.32285655 14.57912984
7.22451973 4.41390880 17.89955835
4.91046970 5.59650578 17.92677265
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
5.95530197 2.27358996 13.19527459
0.77393443 0.15915028 14.49380318
7.53819445 8.40609804 16.34401358
1.44041659 2.65344703 15.78301928
1.04898112 6.02507013 15.38019391
7.93915841 5.06731768 17.95903069
5.25036434 5.56341427 18.83548035
3.59087605 6.45262800 16.52066836
--------------------------------------------------------------------------------------------------------
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 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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) : 0.4236736E+04 (-0.2386343E+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 = 46079.81610001
-Hartree energ DENC = -76185.65902194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96776319
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00782326
eigenvalues EBANDS = -1930.44120132
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.73573308 eV
energy without entropy = 4236.74355635 energy(sigma->0) = 4236.73834084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3378
total energy-change (2. order) :-0.4666789E+04 (-0.4568212E+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 = 46079.81610001
-Hartree energ DENC = -76185.65902194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96776319
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01170903
eigenvalues EBANDS = -6597.24938243
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.05291574 eV
energy without entropy = -430.06462477 energy(sigma->0) = -430.05681875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129594E+03 (-0.5108079E+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 = 46079.81610001
-Hartree energ DENC = -76185.65902194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96776319
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18065427
eigenvalues EBANDS = -7110.37768008
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.01226815 eV
energy without entropy = -943.19292242 energy(sigma->0) = -943.07248624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1217056E+02 (-0.1212578E+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 = 46079.81610001
-Hartree energ DENC = -76185.65902194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96776319
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18465902
eigenvalues EBANDS = -7122.55224759
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.18283091 eV
energy without entropy = -955.36748992 energy(sigma->0) = -955.24438391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3988945E+00 (-0.3983609E+00)
number of electron 560.0000397 magnetization
augmentation part 51.8874871 magnetization
Broyden mixing:
rms(total) = 0.81246E+01 rms(broyden)= 0.81190E+01
rms(prec ) = 0.84373E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.81610001
-Hartree energ DENC = -76185.65902194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96776319
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18436975
eigenvalues EBANDS = -7122.95085283
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.58172542 eV
energy without entropy = -955.76609517 energy(sigma->0) = -955.64318200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1079907E+03 (-0.4715484E+02)
number of electron 560.0000331 magnetization
augmentation part 42.2491241 magnetization
Broyden mixing:
rms(total) = 0.37634E+01 rms(broyden)= 0.37610E+01
rms(prec ) = 0.37970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1332
1.1332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.81610001
-Hartree energ DENC = -77511.67204402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.82016161
PAW double counting = 45893.00933264 -45496.37877645
entropy T*S EENTRO = 0.06437965
eigenvalues EBANDS = -5748.96734250
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.59101805 eV
energy without entropy = -847.65539770 energy(sigma->0) = -847.61247793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.5895371E+00 (-0.1487245E+01)
number of electron 560.0000331 magnetization
augmentation part 41.5626592 magnetization
Broyden mixing:
rms(total) = 0.14789E+01 rms(broyden)= 0.14787E+01
rms(prec ) = 0.15085E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2861
1.2861 1.2861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.81610001
-Hartree energ DENC = -77729.47351116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.97440964
PAW double counting = 65487.96615469 -65091.01474498
entropy T*S EENTRO = 0.09433391
eigenvalues EBANDS = -5542.08139403
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00148092 eV
energy without entropy = -847.09581483 energy(sigma->0) = -847.03292555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3284369E+00 (-0.1667590E+00)
number of electron 560.0000334 magnetization
augmentation part 41.7846005 magnetization
Broyden mixing:
rms(total) = 0.60168E+00 rms(broyden)= 0.60160E+00
rms(prec ) = 0.62114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4942
1.0778 1.0778 2.3270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.81610001
-Hartree energ DENC = -77842.43125534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.02248947
PAW double counting = 75888.23347060 -75491.30353105
entropy T*S EENTRO = 0.04291648
eigenvalues EBANDS = -5432.77040515
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67304400 eV
energy without entropy = -846.71596048 energy(sigma->0) = -846.68734949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) : 0.8142180E-01 (-0.7462335E-01)
number of electron 560.0000331 magnetization
augmentation part 41.7032126 magnetization
Broyden mixing:
rms(total) = 0.16015E+00 rms(broyden)= 0.15978E+00
rms(prec ) = 0.17736E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3756
2.4646 1.1215 1.1215 0.7949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.81610001
-Hartree energ DENC = -77964.85038655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.21445508
PAW double counting = 82748.04071944 -82351.67568440
entropy T*S EENTRO = 0.07601970
eigenvalues EBANDS = -5314.93001648
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59162220 eV
energy without entropy = -846.66764190 energy(sigma->0) = -846.61696210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3669
total energy-change (2. order) : 0.4656837E-01 (-0.1814349E-01)
number of electron 560.0000335 magnetization
augmentation part 41.6768441 magnetization
Broyden mixing:
rms(total) = 0.14815E+00 rms(broyden)= 0.14758E+00
rms(prec ) = 0.16313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2120
2.5090 1.1389 1.1389 0.6366 0.6366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.81610001
-Hartree energ DENC = -77988.30456382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.09984066
PAW double counting = 83110.47861674 -82714.12138875
entropy T*S EENTRO = 0.12624247
eigenvalues EBANDS = -5292.35707213
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54505383 eV
energy without entropy = -846.67129631 energy(sigma->0) = -846.58713466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3570
total energy-change (2. order) : 0.1851149E-01 (-0.1212456E-01)
number of electron 560.0000331 magnetization
augmentation part 41.6738851 magnetization
Broyden mixing:
rms(total) = 0.92866E-01 rms(broyden)= 0.92342E-01
rms(prec ) = 0.10513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1629
2.5558 1.2576 1.0936 0.8314 0.8314 0.4077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.81610001
-Hartree energ DENC = -77998.30005609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29071066
PAW double counting = 83107.45295079 -82711.06875992
entropy T*S EENTRO = 0.13519732
eigenvalues EBANDS = -5282.56985611
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52654234 eV
energy without entropy = -846.66173966 energy(sigma->0) = -846.57160811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) : 0.3191038E-02 (-0.1052281E-01)
number of electron 560.0000332 magnetization
augmentation part 41.6747979 magnetization
Broyden mixing:
rms(total) = 0.81211E-01 rms(broyden)= 0.80812E-01
rms(prec ) = 0.10029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1208
2.5418 1.6794 0.9777 0.9777 0.6390 0.6390 0.3911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.81610001
-Hartree energ DENC = -78010.06906508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47163069
PAW double counting = 83002.87095582 -82606.44503312
entropy T*S EENTRO = 0.13677128
eigenvalues EBANDS = -5271.02188190
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52335130 eV
energy without entropy = -846.66012258 energy(sigma->0) = -846.56894173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.5184264E-02 (-0.1192338E-01)
number of electron 560.0000332 magnetization
augmentation part 41.6737295 magnetization
Broyden mixing:
rms(total) = 0.75032E-01 rms(broyden)= 0.74323E-01
rms(prec ) = 0.95481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1003
2.5367 1.7825 0.9947 0.9947 0.9132 0.9132 0.4261 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.81610001
-Hartree energ DENC = -78019.52865183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56926360
PAW double counting = 82755.94799421 -82359.47412490
entropy T*S EENTRO = 0.14273642
eigenvalues EBANDS = -5261.70865554
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51816704 eV
energy without entropy = -846.66090346 energy(sigma->0) = -846.56574584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3597
total energy-change (2. order) : 0.5151285E-02 (-0.4307289E-02)
number of electron 560.0000332 magnetization
augmentation part 41.6717305 magnetization
Broyden mixing:
rms(total) = 0.46608E-01 rms(broyden)= 0.46221E-01
rms(prec ) = 0.56603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0829
2.5327 2.3502 1.0401 1.0401 0.7175 0.7175 0.6774 0.4243 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.81610001
-Hartree energ DENC = -78031.52421877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64443664
PAW double counting = 82629.16148149 -82232.65831372
entropy T*S EENTRO = 0.14269068
eigenvalues EBANDS = -5249.81236307
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51301575 eV
energy without entropy = -846.65570643 energy(sigma->0) = -846.56057931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) : 0.4994753E-02 (-0.1701252E-02)
number of electron 560.0000332 magnetization
augmentation part 41.6725503 magnetization
Broyden mixing:
rms(total) = 0.25901E-01 rms(broyden)= 0.25735E-01
rms(prec ) = 0.36695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0914
2.5594 2.5594 1.0823 1.0823 0.8260 0.8260 0.6730 0.6730 0.3997 0.2325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.81610001
-Hartree energ DENC = -78042.25956995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72788790
PAW double counting = 82452.30978908 -82055.76076298
entropy T*S EENTRO = 0.14665828
eigenvalues EBANDS = -5239.20529434
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50802100 eV
energy without entropy = -846.65467928 energy(sigma->0) = -846.55690709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1676819E-03 (-0.6998709E-03)
number of electron 560.0000332 magnetization
augmentation part 41.6729087 magnetization
Broyden mixing:
rms(total) = 0.16596E-01 rms(broyden)= 0.16512E-01
rms(prec ) = 0.23843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0913
2.5705 2.5705 1.1724 1.1724 0.9590 0.9590 0.7467 0.6054 0.6054 0.4095
0.2335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.81610001
-Hartree energ DENC = -78052.38687196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77117101
PAW double counting = 82390.87712172 -81994.30481823
entropy T*S EENTRO = 0.14731580
eigenvalues EBANDS = -5229.14504266
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50785332 eV
energy without entropy = -846.65516912 energy(sigma->0) = -846.55695858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.1612480E-02 (-0.2547785E-03)
number of electron 560.0000332 magnetization
augmentation part 41.6736635 magnetization
Broyden mixing:
rms(total) = 0.11701E-01 rms(broyden)= 0.11655E-01
rms(prec ) = 0.17035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1145
2.8130 2.6142 1.2670 1.2670 1.1180 1.1180 0.6545 0.6545 0.6130 0.6130
0.4084 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.81610001
-Hartree energ DENC = -78061.20550858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80053790
PAW double counting = 82411.04187539 -82014.46222003
entropy T*S EENTRO = 0.14821654
eigenvalues EBANDS = -5220.36563802
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50946580 eV
energy without entropy = -846.65768234 energy(sigma->0) = -846.55887131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.2298616E-02 (-0.1599170E-03)
number of electron 560.0000332 magnetization
augmentation part 41.6728261 magnetization
Broyden mixing:
rms(total) = 0.10187E-01 rms(broyden)= 0.10152E-01
rms(prec ) = 0.14707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1609
3.2629 2.6047 1.8466 1.1556 1.1556 1.0947 0.7922 0.7922 0.6230 0.6230
0.4974 0.4110 0.2333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.81610001
-Hartree energ DENC = -78069.22707192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83550555
PAW double counting = 82403.16372037 -82006.57704223
entropy T*S EENTRO = 0.14941377
eigenvalues EBANDS = -5212.38956096
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51176441 eV
energy without entropy = -846.66117819 energy(sigma->0) = -846.56156900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3459598E-02 (-0.1168759E-03)
number of electron 560.0000332 magnetization
augmentation part 41.6719940 magnetization
Broyden mixing:
rms(total) = 0.60417E-02 rms(broyden)= 0.59773E-02
rms(prec ) = 0.82202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2049
3.9214 2.5624 2.2944 1.1190 1.1190 0.9694 0.9694 0.9137 0.6455 0.6455
0.5327 0.5327 0.4097 0.2333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.81610001
-Hartree energ DENC = -78077.34243835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86264498
PAW double counting = 82428.95772175 -82032.37025600
entropy T*S EENTRO = 0.14979248
eigenvalues EBANDS = -5204.30595988
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51522401 eV
energy without entropy = -846.66501649 energy(sigma->0) = -846.56515484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2545856E-02 (-0.6792907E-04)
number of electron 560.0000332 magnetization
augmentation part 41.6716951 magnetization
Broyden mixing:
rms(total) = 0.67076E-02 rms(broyden)= 0.66801E-02
rms(prec ) = 0.87127E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2271
4.3990 2.5902 2.2396 1.2313 1.2313 1.1168 0.9536 0.9536 0.6688 0.6688
0.6098 0.6098 0.4111 0.4890 0.2333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.81610001
-Hartree energ DENC = -78082.00357147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87491702
PAW double counting = 82448.63120951 -82052.04525728
entropy T*S EENTRO = 0.15000555
eigenvalues EBANDS = -5199.65834420
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51776987 eV
energy without entropy = -846.66777542 energy(sigma->0) = -846.56777172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1551263E-02 (-0.2269334E-04)
number of electron 560.0000332 magnetization
augmentation part 41.6716744 magnetization
Broyden mixing:
rms(total) = 0.28383E-02 rms(broyden)= 0.28159E-02
rms(prec ) = 0.37260E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2854
5.3570 2.6161 2.3095 1.4723 1.1815 1.1815 1.0084 1.0084 0.6520 0.6520
0.7430 0.6206 0.6206 0.4988 0.4111 0.2333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.81610001
-Hartree energ DENC = -78084.49322673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87660328
PAW double counting = 82452.36005847 -82055.77565233
entropy T*S EENTRO = 0.15054847
eigenvalues EBANDS = -5197.17092329
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51932113 eV
energy without entropy = -846.66986960 energy(sigma->0) = -846.56950395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1141229E-02 (-0.1160494E-04)
number of electron 560.0000332 magnetization
augmentation part 41.6716383 magnetization
Broyden mixing:
rms(total) = 0.20034E-02 rms(broyden)= 0.19869E-02
rms(prec ) = 0.25466E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3282
6.0071 2.7509 2.5026 1.4965 1.4965 1.0986 1.0986 0.8004 0.8004 0.8214
0.6549 0.6549 0.2333 0.6299 0.6299 0.4113 0.4920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.81610001
-Hartree energ DENC = -78086.06695189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87611008
PAW double counting = 82457.68124612 -82061.09883070
entropy T*S EENTRO = 0.15036520
eigenvalues EBANDS = -5195.59567218
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52046236 eV
energy without entropy = -846.67082756 energy(sigma->0) = -846.57058409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.5904064E-03 (-0.5278016E-05)
number of electron 560.0000332 magnetization
augmentation part 41.6716485 magnetization
Broyden mixing:
rms(total) = 0.14276E-02 rms(broyden)= 0.14221E-02
rms(prec ) = 0.17149E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3731
6.6674 2.9868 2.5642 1.9267 1.3321 1.1273 1.1273 0.9738 0.9738 0.6586
0.6586 0.6628 0.6628 0.7035 0.2333 0.4115 0.5609 0.4849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.81610001
-Hartree energ DENC = -78086.67557089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87405701
PAW double counting = 82462.98462230 -82066.40399120
entropy T*S EENTRO = 0.15022055
eigenvalues EBANDS = -5194.98366154
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52105276 eV
energy without entropy = -846.67127331 energy(sigma->0) = -846.57112628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2103
total energy-change (2. order) :-0.3294296E-03 (-0.2456130E-05)
number of electron 560.0000332 magnetization
augmentation part 41.6716502 magnetization
Broyden mixing:
rms(total) = 0.10615E-02 rms(broyden)= 0.10579E-02
rms(prec ) = 0.13245E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3824
6.9913 3.0323 2.5189 2.2146 1.0888 1.0888 1.1335 1.1335 1.0540 0.8141
0.8141 0.6556 0.6556 0.6935 0.6935 0.2333 0.4115 0.5563 0.4822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.81610001
-Hartree energ DENC = -78087.02484410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87375970
PAW double counting = 82463.50955070 -82066.92958658
entropy T*S EENTRO = 0.15015796
eigenvalues EBANDS = -5194.63369087
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52138219 eV
energy without entropy = -846.67154016 energy(sigma->0) = -846.57143485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1379634E-03 (-0.1201094E-05)
number of electron 560.0000332 magnetization
augmentation part 41.6716002 magnetization
Broyden mixing:
rms(total) = 0.67918E-03 rms(broyden)= 0.67485E-03
rms(prec ) = 0.81431E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3985
7.1260 3.0817 2.5036 2.0570 2.0570 1.2109 0.9304 0.9304 0.9298 0.9298
0.9555 0.8918 0.6535 0.6535 0.6912 0.6912 0.2333 0.4115 0.5472 0.4837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.81610001
-Hartree energ DENC = -78087.11746258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87421317
PAW double counting = 82461.18724369 -82064.60711877
entropy T*S EENTRO = 0.15015455
eigenvalues EBANDS = -5194.54182122
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52152016 eV
energy without entropy = -846.67167470 energy(sigma->0) = -846.57157167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.9518734E-04 (-0.8030372E-06)
number of electron 560.0000332 magnetization
augmentation part 41.6716104 magnetization
Broyden mixing:
rms(total) = 0.43359E-03 rms(broyden)= 0.43054E-03
rms(prec ) = 0.52969E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4761
7.7335 3.8374 2.5485 2.5485 2.1882 1.2290 1.0655 1.0655 0.9678 0.9678
0.8826 0.8826 0.6543 0.6543 0.7264 0.7264 0.2333 0.4115 0.6217 0.5708
0.4829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.81610001
-Hartree energ DENC = -78087.13035830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87405527
PAW double counting = 82460.60670071 -82064.02634016
entropy T*S EENTRO = 0.15009964
eigenvalues EBANDS = -5194.52904350
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52161534 eV
energy without entropy = -846.67171498 energy(sigma->0) = -846.57164856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.6713422E-04 (-0.5890519E-06)
number of electron 560.0000332 magnetization
augmentation part 41.6716126 magnetization
Broyden mixing:
rms(total) = 0.26679E-03 rms(broyden)= 0.26488E-03
rms(prec ) = 0.31212E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4518
7.7658 3.9633 2.5507 2.5507 2.0839 0.9801 0.9801 1.1240 1.1240 0.9891
0.9891 1.0138 0.2333 0.6547 0.6547 0.7231 0.7231 0.7587 0.4115 0.6158
0.5653 0.4839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.81610001
-Hartree energ DENC = -78087.14713607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87408281
PAW double counting = 82459.48382998 -82062.90330764
entropy T*S EENTRO = 0.15000626
eigenvalues EBANDS = -5194.51242881
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52168248 eV
energy without entropy = -846.67168873 energy(sigma->0) = -846.57168456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.5798996E-05 (-0.3088358E-06)
number of electron 560.0000332 magnetization
augmentation part 41.6716126 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.81610001
-Hartree energ DENC = -78087.16452013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87410622
PAW double counting = 82459.48866413 -82062.90812606
entropy T*S EENTRO = 0.15000285
eigenvalues EBANDS = -5194.49508629
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52168828 eV
energy without entropy = -846.67169113 energy(sigma->0) = -846.57168923
--------------------------------------------------------------------------------------------------------
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 -90.0958 2 -90.1178 3 -90.1522 4 -89.9221 5 -89.9597
6 -90.1101 7 -90.2631 8 -90.0553 9 -90.0705 10 -89.6254
11 -89.9219 12 -90.2152 13 -90.1079 14 -90.0452 15 -90.2296
16 -90.0792 17 -90.9907 18 -89.9257 19 -90.1922 20 -90.0777
21 -90.2631 22 -90.0185 23 -90.0022 24 -90.5217 25 -89.9271
26 -90.3534 27 -90.0902 28 -91.1098 29 -90.6361 30 -90.4610
31 -90.1842 32 -75.4760 33 -76.0722 34 -75.9921 35 -76.0207
36 -76.4685 37 -75.9562 38 -75.9853 39 -75.6593 40 -75.9906
41 -76.1284 42 -76.0111 43 -75.7215 44 -75.9796 45 -76.2071
46 -75.9565 47 -76.4937 48 -75.4585 49 -75.9435 50 -75.9461
51 -75.8462 52 -76.4556 53 -76.0833 54 -76.0036 55 -76.1372
56 -75.9977 57 -76.1179 58 -76.0073 59 -76.1732 60 -75.9448
61 -75.9145 62 -76.3401 63 -75.4647 64 -76.2752 65 -75.9531
66 -76.7218 67 -76.5006 68 -76.2111 69 -75.9505 70 -76.3855
71 -76.0095 72 -76.2123 73 -76.0031 74 -76.3459 75 -76.0231
76 -76.5412 77 -76.0721 78 -76.2027 79 -75.4623 80 -75.8808
81 -75.9337 82 -76.3961 83 -76.5062 84 -76.0012 85 -75.9849
86 -76.7075 87 -76.0202 88 -76.3226 89 -76.0162 90 -76.2740
91 -75.9524 92 -75.9649 93 -75.9670 94 -75.7533 95 -76.2812
96 -76.3058 97 -76.1474 98 -76.1689 99 -75.7333 100 -75.7187
101 -75.9869 102 -38.9549 103 -40.6979 104 -38.9684 105 -40.6778
106 -38.9370 107 -40.7238 108 -38.9551 109 -40.7313 110 -40.2708
111 -40.1740 112 -40.4282 113 -40.0356 114 -39.8486 115 -40.0620
116 -40.2638 117 -40.0339
E-fermi : -2.3076 XC(G=0): -6.1318 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2089 2.00000
2 -21.6896 2.00000
3 -21.6410 2.00000
4 -21.5335 2.00000
5 -21.4955 2.00000
6 -21.3861 2.00000
7 -21.3735 2.00000
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9 -21.3155 2.00000
10 -21.2821 2.00000
11 -21.2732 2.00000
12 -21.2561 2.00000
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14 -21.1087 2.00000
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27 -20.4503 2.00000
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94 -8.9010 2.00000
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99 -8.6373 2.00000
100 -8.6053 2.00000
101 -8.5632 2.00000
102 -8.5104 2.00000
103 -8.4282 2.00000
104 -8.3262 2.00000
105 -8.2962 2.00000
106 -8.2412 2.00000
107 -8.1510 2.00000
108 -8.1103 2.00000
109 -8.0245 2.00000
110 -8.0168 2.00000
111 -8.0076 2.00000
112 -7.9877 2.00000
113 -7.9079 2.00000
114 -7.8840 2.00000
115 -7.8785 2.00000
116 -7.8394 2.00000
117 -7.8203 2.00000
118 -7.8033 2.00000
119 -7.7556 2.00000
120 -7.7244 2.00000
121 -7.6970 2.00000
122 -7.6575 2.00000
123 -7.6556 2.00000
124 -7.6110 2.00000
125 -7.5658 2.00000
126 -7.5404 2.00000
127 -7.5161 2.00000
128 -7.4807 2.00000
129 -7.4642 2.00000
130 -7.4384 2.00000
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132 -7.3860 2.00000
133 -7.3450 2.00000
134 -7.3391 2.00000
135 -7.3328 2.00000
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138 -7.1842 2.00000
139 -6.9809 2.00000
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148 -5.5799 2.00000
149 -5.5060 2.00000
150 -5.4800 2.00000
151 -5.4333 2.00000
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153 -5.3847 2.00000
154 -5.3501 2.00000
155 -5.3340 2.00000
156 -5.2865 2.00000
157 -5.2790 2.00000
158 -5.2737 2.00000
159 -5.2450 2.00000
160 -5.2159 2.00000
161 -5.2097 2.00000
162 -5.1616 2.00000
163 -5.1386 2.00000
164 -5.1282 2.00000
165 -5.1077 2.00000
166 -5.0963 2.00000
167 -5.0425 2.00000
168 -4.9977 2.00000
169 -4.9618 2.00000
170 -4.9303 2.00000
171 -4.9196 2.00000
172 -4.9055 2.00000
173 -4.8861 2.00000
174 -4.8377 2.00000
175 -4.8274 2.00000
176 -4.8180 2.00000
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178 -4.7629 2.00000
179 -4.7134 2.00000
180 -4.7000 2.00000
181 -4.6743 2.00000
182 -4.6487 2.00000
183 -4.6414 2.00000
184 -4.6216 2.00000
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186 -4.5652 2.00000
187 -4.5496 2.00000
188 -4.5402 2.00000
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191 -4.4985 2.00000
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194 -4.4197 2.00000
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198 -4.3354 2.00000
199 -4.3268 2.00000
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203 -4.1893 2.00000
204 -4.1640 2.00000
205 -4.1459 2.00000
206 -4.1340 2.00000
207 -4.1147 2.00000
208 -4.0811 2.00000
209 -4.0722 2.00000
210 -4.0562 2.00000
211 -4.0483 2.00000
212 -4.0210 2.00000
213 -3.9814 2.00000
214 -3.9153 2.00000
215 -3.8891 2.00000
216 -3.8714 2.00000
217 -3.8517 2.00000
218 -3.8083 2.00000
219 -3.7909 2.00000
220 -3.7735 2.00000
221 -3.7609 2.00000
222 -3.7414 2.00000
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224 -3.6821 2.00000
225 -3.6627 2.00000
226 -3.6311 2.00000
227 -3.6220 2.00000
228 -3.6023 2.00000
229 -3.5824 2.00000
230 -3.5737 2.00000
231 -3.5605 2.00000
232 -3.5525 2.00000
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234 -3.4922 2.00000
235 -3.4853 2.00000
236 -3.4273 2.00000
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238 -3.4069 2.00000
239 -3.3915 2.00000
240 -3.3689 2.00000
241 -3.3638 2.00000
242 -3.3247 2.00000
243 -3.2982 2.00000
244 -3.2825 2.00000
245 -3.2593 2.00000
246 -3.2152 2.00000
247 -3.1922 2.00000
248 -3.1704 2.00000
249 -3.1611 2.00000
250 -3.1525 2.00000
251 -3.1266 2.00000
252 -3.1073 2.00000
253 -3.0823 2.00000
254 -3.0567 2.00000
255 -3.0324 2.00000
256 -3.0091 2.00001
257 -2.9973 2.00001
258 -2.9648 2.00003
259 -2.9621 2.00004
260 -2.9445 2.00006
261 -2.9406 2.00007
262 -2.9028 2.00021
263 -2.8840 2.00036
264 -2.8585 2.00069
265 -2.8539 2.00077
266 -2.7960 2.00299
267 -2.7529 2.00719
268 -2.7201 2.01299
269 -2.7024 2.01737
270 -2.6634 2.03049
271 -2.6541 2.03432
272 -2.5898 2.06273
273 -2.5505 2.07088
274 -2.5393 2.06944
275 -2.5040 2.04628
276 -2.4918 2.02979
277 -2.4603 1.96022
278 -2.4377 1.88280
279 -2.4104 1.75548
280 -2.3978 1.68403
281 2.6735 -0.00000
282 3.1129 0.00000
283 3.6592 0.00000
284 4.0467 0.00000
285 4.3716 0.00000
286 4.3938 0.00000
287 4.4844 0.00000
288 4.5775 0.00000
289 4.6544 0.00000
290 4.8522 0.00000
291 4.9637 0.00000
292 5.0711 0.00000
293 5.1080 0.00000
294 5.2885 0.00000
295 5.2970 0.00000
296 5.3743 0.00000
297 5.3962 0.00000
298 5.4472 0.00000
299 5.5233 0.00000
300 5.5452 0.00000
301 5.5863 0.00000
302 5.7228 0.00000
303 5.7775 0.00000
304 5.8330 0.00000
305 5.8620 0.00000
306 5.9469 0.00000
307 6.0256 0.00000
308 6.1111 0.00000
309 6.1475 0.00000
310 6.2278 0.00000
311 6.2531 0.00000
312 6.2780 0.00000
313 6.3360 0.00000
314 6.3769 0.00000
315 6.4203 0.00000
316 6.4440 0.00000
317 6.4751 0.00000
318 6.4983 0.00000
319 6.5595 0.00000
320 6.5605 0.00000
321 6.6127 0.00000
322 6.6268 0.00000
323 6.6462 0.00000
324 6.7003 0.00000
325 6.7032 0.00000
326 6.7688 0.00000
327 6.7922 0.00000
328 6.8045 0.00000
329 6.8583 0.00000
330 6.8869 0.00000
331 6.9193 0.00000
332 6.9351 0.00000
333 6.9475 0.00000
334 7.0004 0.00000
335 7.0272 0.00000
336 7.0548 0.00000
337 7.0924 0.00000
338 7.1090 0.00000
339 7.1304 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1894 2.00000
2 -21.7372 2.00000
3 -21.5981 2.00000
4 -21.5328 2.00000
5 -21.4630 2.00000
6 -21.4437 2.00000
7 -21.4087 2.00000
8 -21.3365 2.00000
9 -21.2845 2.00000
10 -21.2584 2.00000
11 -21.2334 2.00000
12 -21.1956 2.00000
13 -21.1602 2.00000
14 -21.1403 2.00000
15 -21.1276 2.00000
16 -21.0938 2.00000
17 -21.0385 2.00000
18 -20.9858 2.00000
19 -20.8029 2.00000
20 -20.7730 2.00000
21 -20.7398 2.00000
22 -20.7383 2.00000
23 -20.6651 2.00000
24 -20.6249 2.00000
25 -20.5075 2.00000
26 -20.4870 2.00000
27 -20.4614 2.00000
28 -20.4327 2.00000
29 -20.4154 2.00000
30 -20.3761 2.00000
31 -20.2740 2.00000
32 -20.2392 2.00000
33 -20.1912 2.00000
34 -20.1771 2.00000
35 -20.1544 2.00000
36 -20.1516 2.00000
37 -20.1293 2.00000
38 -20.0685 2.00000
39 -20.0360 2.00000
40 -20.0162 2.00000
41 -19.9791 2.00000
42 -19.9492 2.00000
43 -19.9191 2.00000
44 -19.8997 2.00000
45 -19.8784 2.00000
46 -19.8640 2.00000
47 -19.8399 2.00000
48 -19.7885 2.00000
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50 -19.7700 2.00000
51 -19.7569 2.00000
52 -19.7272 2.00000
53 -19.7170 2.00000
54 -19.7082 2.00000
55 -19.6883 2.00000
56 -19.6773 2.00000
57 -19.6684 2.00000
58 -19.6611 2.00000
59 -19.6515 2.00000
60 -19.6445 2.00000
61 -19.6408 2.00000
62 -19.6326 2.00000
63 -19.6277 2.00000
64 -19.6143 2.00000
65 -19.6021 2.00000
66 -19.5728 2.00000
67 -19.5669 2.00000
68 -19.5507 2.00000
69 -19.5474 2.00000
70 -19.4055 2.00000
71 -11.3110 2.00000
72 -11.2129 2.00000
73 -11.0118 2.00000
74 -10.9141 2.00000
75 -10.8550 2.00000
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78 -10.5027 2.00000
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80 -10.4250 2.00000
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84 -10.1867 2.00000
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90 -9.1606 2.00000
91 -9.1304 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57519.15957 57528.16993-68967.70211 29.19367 291.66881 -185.71411
Hartree 67627.75105 67289.18955-56829.81101 38.34685 284.09790 -71.38578
E(xc) -2611.18441 -2609.34179 -2610.87133 0.86665 -0.11447 -0.45526
Local ************************117908.68643 -42.50388 -577.90436 214.50949
n-local -802.63381 -794.98534 -778.83356 -8.72794 -0.90175 -2.98190
augment 337.05266 331.17080 328.68788 -0.49040 0.28266 2.96886
Kinetic 10560.18603 10465.88210 10424.90714 -10.08723 2.96481 44.97906
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.6112100 -25.4110792 -41.3393714 6.5977242 0.0935976 1.9203583
in kB -11.2438435 -18.3021172 -29.7743365 4.7519557 0.0674129 1.3831220
external PRESSURE = -19.7734324 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.458E+01 -.147E+03 -.323E+03 -.250E+01 0.168E+03 0.337E+03 0.708E+01 -.212E+02 -.138E+02 -.283E-03 -.414E-03 -.702E-03
-.309E+02 0.589E+02 0.146E+03 0.361E+02 -.741E+02 -.134E+03 -.529E+01 0.152E+02 -.119E+02 -.118E-02 0.189E-04 0.475E-03
0.182E+02 0.218E+03 -.898E+03 -.243E+02 -.241E+03 0.913E+03 0.611E+01 0.231E+02 -.154E+02 -.139E-03 0.396E-03 -.715E-03
-.149E+02 -.617E+02 0.290E+03 0.183E+02 0.780E+02 -.299E+03 -.338E+01 -.163E+02 0.895E+01 -.181E-04 0.383E-04 0.108E-03
0.792E+02 0.122E+03 -.991E+03 -.922E+02 -.124E+03 0.102E+04 0.131E+02 0.229E+01 -.286E+02 -.337E-04 0.355E-03 -.697E-03
0.711E+02 -.474E+02 0.905E+03 -.933E+02 0.415E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.322E-03 -.130E-03 0.189E-02
0.441E+02 -.578E+02 -.112E+03 -.552E+02 0.701E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 -.659E-04 -.129E-03 -.416E-03
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.592E-03 0.463E-04 0.665E-03
0.697E+01 0.497E+01 -.491E+03 -.762E+01 -.200E+02 0.480E+03 0.652E+00 0.150E+02 0.106E+02 -.379E-03 0.116E-03 -.618E-03
-.548E+02 0.820E+02 0.857E+03 0.504E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.167E+02 -.129E-03 0.408E-03 0.983E-03
-.610E+02 -.365E+02 0.803E+02 0.761E+02 0.485E+02 -.932E+02 -.151E+02 -.119E+02 0.129E+02 -.705E-03 0.468E-03 -.244E-03
-.507E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.352E-03 0.441E-03 0.613E-03
-.103E+03 0.590E+02 -.646E+03 0.120E+03 -.671E+02 0.654E+03 -.179E+02 0.805E+01 -.780E+01 -.355E-03 0.494E-03 -.584E-03
0.446E+01 0.491E+02 0.702E+03 -.452E+01 -.641E+02 -.706E+03 0.158E+00 0.151E+02 0.361E+01 0.874E-03 0.463E-03 0.155E-03
0.493E+02 0.632E+02 -.183E+03 -.635E+02 -.765E+02 0.167E+03 0.132E+02 0.135E+02 0.173E+02 -.545E-03 0.379E-03 -.303E-03
0.123E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.415E+01 -.529E-03 0.628E-03 0.104E-02
0.265E+02 0.158E+02 -.390E+03 -.368E+02 -.924E+01 0.402E+03 0.102E+02 -.654E+01 -.121E+02 -.457E-03 0.437E-03 -.748E-03
-.359E+02 0.229E+02 0.127E+03 0.456E+02 -.303E+02 -.113E+03 -.970E+01 0.739E+01 -.145E+02 -.121E-02 -.122E-03 0.553E-03
0.750E+02 -.117E+03 -.651E+03 -.941E+02 0.118E+03 0.632E+03 0.191E+02 -.189E+01 0.190E+02 0.111E-04 -.324E-03 -.458E-03
-.236E+02 -.526E+02 0.302E+03 0.293E+02 0.658E+02 -.313E+03 -.570E+01 -.131E+02 0.113E+02 -.198E-03 0.302E-03 0.158E-03
0.256E+02 -.137E+03 -.836E+03 0.489E+01 0.123E+03 0.832E+03 -.305E+02 0.143E+02 0.413E+01 -.249E-03 -.436E-03 -.196E-03
0.697E+02 0.949E+02 -.912E+03 -.780E+02 -.985E+02 0.926E+03 0.835E+01 0.347E+01 -.132E+02 -.339E-03 -.569E-03 -.130E-03
0.480E+01 -.173E+02 -.504E+03 -.255E+02 0.427E+02 0.496E+03 0.207E+02 -.253E+02 0.722E+01 0.102E-03 -.239E-03 -.724E-03
-.852E+02 -.170E+03 -.943E+03 0.115E+03 0.164E+03 0.967E+03 -.298E+02 0.596E+01 -.244E+02 -.112E-03 0.436E-04 -.443E-03
-.109E+03 0.896E+01 -.922E+03 0.131E+03 0.222E+02 0.932E+03 -.220E+02 -.311E+02 -.102E+02 0.315E-04 -.343E-03 0.297E-03
0.759E+02 -.149E+03 -.682E+03 -.888E+02 0.171E+03 0.655E+03 0.129E+02 -.219E+02 0.272E+02 0.430E-04 -.236E-03 -.153E-03
-.108E+03 0.990E+02 -.915E+03 0.103E+03 -.134E+03 0.931E+03 0.464E+01 0.346E+02 -.162E+02 0.733E-04 -.446E-03 0.349E-03
0.159E+03 -.127E+03 -.853E+03 -.192E+03 0.142E+03 0.836E+03 0.329E+02 -.154E+02 0.162E+02 -.389E-03 -.686E-03 0.415E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.416E-04 -.166E-03 0.624E-04
-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.569E-04 -.142E-03 0.140E-03
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.170E-04 -.105E-03 0.176E-03
-.432E+02 -.137E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.662E-04 0.145E-03 0.976E-04
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.640E-04 -.111E-04 0.166E-03
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.144E-04 -.130E-03 0.128E-03
-.169E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.882E-04 -.370E-04 0.284E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.197E-04 0.107E-03 0.139E-03
-.299E+02 0.405E+02 -.294E+02 0.354E+02 -.439E+02 0.248E+02 -.542E+01 0.339E+01 0.452E+01 0.184E-04 -.249E-04 -.167E-03
0.456E+02 0.539E+02 -.950E+02 -.514E+02 -.585E+02 0.916E+02 0.577E+01 0.461E+01 0.333E+01 0.212E-04 0.110E-03 -.760E-04
0.500E+02 -.749E+02 -.148E+03 -.552E+02 0.813E+02 0.148E+03 0.517E+01 -.646E+01 0.253E+00 0.406E-04 -.419E-05 -.559E-04
-.260E+02 0.751E+02 -.160E+03 0.283E+02 -.828E+02 0.161E+03 -.238E+01 0.775E+01 -.371E+00 0.852E-06 0.513E-04 0.352E-04
0.233E+02 -.683E+01 -.197E+03 -.275E+02 0.449E+01 0.204E+03 0.412E+01 0.236E+01 -.663E+01 0.135E-03 -.108E-04 -.183E-03
-.768E+02 -.539E+02 -.156E+03 0.832E+02 0.593E+02 0.157E+03 -.629E+01 -.544E+01 -.636E+00 0.440E-03 0.238E-03 0.899E-04
-.112E+02 -.122E+02 -.196E+03 0.139E+02 0.120E+02 0.204E+03 -.273E+01 0.171E+00 -.787E+01 -.669E-04 -.959E-04 0.213E-03
0.446E+02 -.661E+02 -.207E+03 -.473E+02 0.702E+02 0.215E+03 0.263E+01 -.393E+01 -.718E+01 -.733E-04 -.673E-04 -.389E-04
-----------------------------------------------------------------------------------------------
-.953E+02 -.801E+02 0.488E+02 0.732E-12 0.114E-12 -.182E-11 0.953E+02 0.801E+02 -.487E+02 0.111E-02 -.118E-02 0.855E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.051620 0.005560 0.049548
3.58959 1.21708 7.20073 -0.062881 -0.049817 0.027126
2.94772 0.86954 14.27031 -0.106543 0.084146 0.079985
0.92656 3.88259 3.51145 -0.025053 -0.003609 0.085054
0.85831 3.73111 10.84176 -0.203545 0.290555 -0.677754
3.37277 3.62283 5.36114 0.017959 0.009514 0.075194
3.32818 3.40142 12.58094 -0.025250 -0.012537 -0.083614
1.20356 6.15965 8.95365 -0.040918 -0.160072 0.093627
3.64701 6.09212 7.18926 0.034862 0.016887 0.112595
3.05792 5.81455 14.36549 0.100323 0.133610 0.023818
1.05408 8.74028 3.43899 0.016635 0.001017 0.093366
0.80825 8.54511 10.86511 0.139883 0.045749 -0.104207
3.45220 8.50379 5.35799 -0.001819 -0.042883 0.095327
3.30639 8.20907 12.61551 -0.038907 -0.051212 0.049011
6.03615 1.69686 9.06506 0.066022 -0.087525 -0.223861
8.42030 0.97298 7.22532 0.070813 0.004079 0.001210
7.88891 1.21532 14.47517 0.081379 0.025342 -0.008477
5.76205 3.60490 3.48479 0.012208 0.020055 0.081195
5.79472 4.14746 10.80471 -0.202994 0.894267 -0.317898
8.20043 3.39586 5.38124 0.033934 -0.001825 0.100312
8.11422 3.45257 12.56187 -0.028077 0.007452 0.001728
6.10805 6.62384 9.02796 -0.055893 -0.079407 0.115886
8.48264 5.90085 7.15209 -0.012198 0.030399 0.091269
7.92966 6.43865 15.32270 -0.019427 -0.010036 0.076812
5.83325 8.48218 3.46283 -0.000859 0.013787 0.087626
5.69748 9.02149 10.85720 0.345682 -0.650225 0.499421
8.29882 8.29484 5.30974 0.010745 -0.016831 0.126991
8.13168 8.34848 12.78115 0.113342 0.055358 -0.006898
9.38962 3.80410 15.24669 0.002632 -0.010561 -0.020387
5.25844 2.17818 15.30195 -0.037680 0.059289 0.068840
5.96065 4.81693 16.89708 0.095091 0.082775 0.135435
0.64439 0.17696 2.42622 -0.011111 -0.009301 -0.032653
0.74100 0.30869 10.27768 -0.136483 0.050776 -0.161260
2.88448 2.37469 6.29324 -0.004811 0.041910 -0.022126
2.96379 1.82714 12.93543 0.028436 -0.044781 0.031603
1.45151 2.64674 2.52576 0.005974 0.007751 -0.041553
1.46876 2.72366 9.72716 -0.032673 -0.083437 -0.059220
4.02164 4.79926 6.28100 0.008909 -0.110542 -0.060624
3.41976 4.29714 13.93844 0.012577 -0.018123 0.032058
4.47974 3.03892 4.31776 0.056463 -0.021565 -0.051810
4.31661 3.68215 11.26569 -0.478571 -0.686167 1.300523
2.11706 4.27240 4.55941 -0.071881 0.018736 -0.055347
1.87741 3.95301 12.04701 0.002917 -0.007909 -0.000159
2.55190 0.71329 8.35220 0.043012 0.001708 -0.031036
1.45655 0.71658 14.92013 0.004732 -0.022661 -0.074989
0.08341 1.43866 7.87971 -0.021264 0.030803 -0.047348
8.73033 2.27270 15.42649 -0.050622 -0.000503 -0.014567
0.44175 5.09899 2.57529 0.004278 -0.002359 -0.019224
0.63773 5.16482 10.10864 -0.232626 0.112506 -0.325163
2.95125 7.26048 6.28911 -0.024409 0.084181 -0.069300
3.59148 6.69868 13.09360 -0.021223 -0.041053 0.062974
1.56248 7.45987 2.50371 0.001888 -0.012724 -0.033630
1.35048 7.61258 9.66019 -0.016328 0.092763 0.103230
4.05657 9.69745 6.29069 0.017308 -0.063062 -0.044270
3.63541 9.20042 13.86887 0.021884 -0.096613 -0.058046
4.59099 7.91576 4.35308 0.062581 0.008154 -0.044942
4.23281 8.50859 11.33557 0.395997 0.281290 -0.478282
2.22236 9.13945 4.50719 -0.069467 0.020738 -0.057125
1.75962 8.48569 12.18158 0.084963 -0.012002 0.051376
2.64685 5.65476 8.40204 0.018326 0.023011 -0.052595
0.22681 6.28753 7.66557 0.011420 0.047594 -0.047432
9.03711 5.30575 15.88903 0.031748 -0.030982 -0.022080
5.38392 9.65427 2.45359 0.028531 -0.019243 -0.028750
5.55520 0.81078 10.34841 0.082547 -0.045361 0.245977
7.91224 1.92803 6.01403 -0.024081 0.063846 -0.029161
7.59799 1.97124 13.04409 -0.012438 0.004246 -0.013316
6.28554 2.33641 2.54176 -0.006997 -0.005761 -0.033441
6.36658 3.19261 9.61539 0.063038 -0.051089 0.199432
8.51294 4.36385 6.64820 -0.006166 -0.107595 -0.089545
8.92356 4.19821 13.73280 0.030900 0.019425 0.048330
9.44878 3.23774 4.36018 0.093940 -0.016621 -0.078597
9.16950 3.21020 11.41731 1.069506 -0.323495 -1.706259
6.92645 3.97821 4.56292 -0.072078 0.021809 -0.052217
6.82854 4.26500 12.05571 0.006825 -0.002260 0.017187
7.34095 0.97883 8.43504 -0.101426 0.032096 0.067096
6.47525 1.02951 15.30275 0.044546 -0.064129 -0.014978
4.89956 1.84076 7.92183 0.039354 0.015748 0.054084
3.80632 1.48305 15.53055 -0.000212 -0.039623 -0.011565
5.34721 4.79373 2.48188 0.013669 0.008902 -0.047459
5.67529 5.67096 10.26805 -0.192612 0.031010 -0.327554
7.99725 6.80777 5.89551 -0.018728 0.076182 -0.069694
8.02509 7.01570 13.76298 0.002286 0.003655 -0.009881
6.32564 7.19929 2.52386 0.009410 0.001729 -0.030455
6.26555 8.12359 9.63228 -0.018747 0.121781 -0.047585
8.61515 9.23336 6.60173 0.006181 -0.074343 -0.060883
8.57967 9.54728 13.93454 -0.007809 0.009208 -0.033471
9.54610 8.16156 4.28925 0.094178 -0.005350 -0.073799
9.07397 8.10290 11.39116 -1.019863 0.241737 2.095681
7.02883 8.89158 4.49465 -0.085544 0.052863 -0.076968
6.70188 8.85160 12.16888 -0.060455 0.025815 -0.020629
7.51065 6.08997 8.43386 0.000511 -0.014658 -0.029876
6.50316 5.68794 15.59788 0.025292 -0.050896 0.017977
5.01577 6.66898 7.83504 -0.033868 0.016279 -0.082899
3.91540 6.00105 15.73362 -0.001524 0.000157 -0.212936
5.41514 3.36380 16.38275 0.043210 -0.113926 -0.062590
5.26312 2.71152 13.73853 -0.029391 0.047568 -0.034901
8.15799 7.65909 16.40040 0.016088 0.002290 -0.016991
1.17503 3.59669 15.75208 -0.026066 -0.028069 -0.007369
1.52025 6.32286 14.57913 -0.046429 0.012648 -0.045896
7.22452 4.41391 17.89956 -0.038120 -0.048557 -0.056644
4.91047 5.59651 17.92677 0.099065 -0.065444 -0.114561
0.95210 1.12076 2.52247 -0.000983 -0.003378 0.005043
1.89314 2.93082 1.70904 0.006802 -0.012113 0.018128
0.88183 5.99330 2.57623 -0.000448 -0.007213 0.010392
1.99364 7.70856 1.66965 0.001022 -0.009807 0.033663
5.71907 0.84666 2.54068 0.001033 -0.012793 -0.012660
6.66177 2.60193 1.68657 0.001587 -0.006246 0.023073
5.72170 5.71592 2.54705 0.005440 -0.006103 0.007800
6.71525 7.45201 1.67072 0.007623 -0.012699 0.030031
5.95530 2.27359 13.19527 0.063783 0.010292 -0.041264
0.77393 0.15915 14.49380 0.043945 0.041822 0.015902
7.53819 8.40610 16.34401 0.032605 0.008149 0.018926
1.44042 2.65345 15.78302 0.004479 0.038241 -0.000593
1.04898 6.02507 15.38019 -0.052620 0.010726 0.006736
7.93916 5.06732 17.95903 0.123586 -0.011382 -0.009307
5.25036 5.56341 18.83548 0.031861 -0.041710 0.086668
3.59088 6.45263 16.52067 -0.106021 0.120201 0.177305
-----------------------------------------------------------------------------------
total drift: 0.025413 -0.034904 0.060615
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5216882782 eV
energy without entropy= -846.6716911272 energy(sigma->0) = -846.57168923
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.982 0.499 2.111
4 0.627 0.982 0.504 2.113
5 0.624 0.998 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.476 2.014
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.994 0.508 2.133
11 0.627 0.983 0.505 2.115
12 0.621 0.986 0.519 2.126
13 0.619 0.974 0.508 2.102
14 0.628 0.999 0.527 2.154
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.946 0.471 2.036
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.558 2.228
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.934 0.459 2.011
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.503 2.084
27 0.617 0.981 0.519 2.116
28 0.598 0.883 0.424 1.904
29 0.622 0.951 0.469 2.042
30 0.624 0.970 0.492 2.086
31 0.617 0.939 0.462 2.018
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.237 2.973 0.006 4.215
36 1.238 2.972 0.010 4.220
37 1.234 2.999 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 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.248
44 1.235 2.992 0.006 4.232
45 1.239 2.968 0.010 4.217
46 1.230 3.006 0.005 4.241
47 1.236 2.958 0.006 4.200
48 1.239 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 2.990 0.006 4.236
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.983 0.007 4.231
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.234 2.997 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.953 0.006 4.200
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.242 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.241 2.998 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.954 0.007 4.200
77 1.231 3.006 0.005 4.241
78 1.242 2.972 0.007 4.222
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.964 0.004 4.196
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.945 0.005 4.183
87 1.229 3.008 0.004 4.242
88 1.238 2.952 0.005 4.196
89 1.233 2.993 0.005 4.232
90 1.229 2.983 0.004 4.216
91 1.231 3.009 0.005 4.245
92 1.239 2.971 0.006 4.216
93 1.230 3.008 0.005 4.243
94 1.240 2.986 0.010 4.236
95 1.228 3.001 0.004 4.233
96 1.246 2.979 0.011 4.236
97 1.244 2.953 0.011 4.208
98 1.246 2.956 0.011 4.213
99 1.244 2.962 0.010 4.217
100 1.245 2.952 0.011 4.207
101 1.248 2.945 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 0.148 0.006 0.000 0.154
111 0.147 0.006 0.000 0.153
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.160
116 0.155 0.006 0.000 0.161
117 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 108.14 239.29 16.10 363.53
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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): 1049.091
User time (sec): 841.826
System time (sec): 207.265
Elapsed time (sec): 1049.734
Maximum memory used (kb): 944880.
Average memory used (kb): N/A
Minor page faults: 309335
Major page faults: 0
Voluntary context switches: 24419