iterations/neb0_image08_iter57_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 15:19:08
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.090 0.610- 55 1.63 45 1.63 78 1.64 35 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.59 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 0.341 0.350 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 0.315 0.597 0.614- 39 1.62 94 1.63 51 1.63 99 1.64
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.340 0.842 0.539- 51 1.61 57 1.61 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 0.124 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.813 0.659 0.654- 92 1.63 97 1.64 82 1.67 62 1.68
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.856 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.541 0.223 0.653- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.609 0.495 0.721- 95 1.64 92 1.66 100 1.66 101 1.67
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.304 0.189 0.553- 3 1.64 7 1.65
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 0.353 0.442 0.595- 10 1.62 7 1.63
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.67
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 0.150 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.897 0.232 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 0.372 0.689 0.560- 14 1.61 10 1.63
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.945 0.591- 3 1.63 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.868 0.520- 14 1.63 12 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.926 0.543 0.678- 29 1.67 24 1.68
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.201 0.556- 21 1.64 17 1.64
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.917 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.57 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.666 0.106 0.653- 17 1.65 30 1.67
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.663- 30 1.62 3 1.64
79 0.549 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.821 0.699 0.252- 23 1.62 27 1.63
82 0.823 0.719 0.587- 28 1.66 24 1.67
83 0.649 0.739 0.108- 109 0.97 25 1.66
84 0.643 0.834 0.411- 26 1.62 22 1.62
85 0.884 0.948 0.282- 16 1.62 27 1.63
86 0.881 0.979 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 0.520- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.667 0.581 0.665- 24 1.63 31 1.66
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.615 0.672- 117 0.99 10 1.63
95 0.554 0.345 0.699- 30 1.61 31 1.64
96 0.542 0.277 0.586- 110 0.98 30 1.65
97 0.834 0.784 0.700- 112 0.97 24 1.64
98 0.120 0.367 0.672- 113 0.98 29 1.62
99 0.157 0.649 0.623- 114 0.98 10 1.64
100 0.737 0.452 0.764- 115 0.97 31 1.66
101 0.503 0.578 0.765- 116 0.98 31 1.67
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.612 0.231 0.563- 96 0.98
111 0.081 0.017 0.619- 45 0.98
112 0.771 0.861 0.696- 97 0.97
113 0.147 0.270 0.673- 98 0.98
114 0.109 0.618 0.657- 99 0.98
115 0.811 0.519 0.767- 100 0.97
116 0.538 0.572 0.804- 101 0.98
117 0.370 0.666 0.706- 94 0.99
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
0.303076740 0.089965980 0.609579040
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341331360 0.349981510 0.536961810
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.315401220 0.597213030 0.613530910
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.339555400 0.841881900 0.538690190
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.810262150 0.123822580 0.617466660
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832629330 0.353834170 0.536155890
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.813282230 0.658613170 0.653787240
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834577720 0.855678090 0.545612030
0.963502040 0.389195120 0.650770980
0.540787070 0.223174040 0.652962100
0.608898750 0.494869130 0.720712510
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.304200720 0.188710810 0.552762390
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.352975120 0.441934540 0.594798340
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192504740 0.406351080 0.514273050
0.261885800 0.073200270 0.356510000
0.150206900 0.073997860 0.637100720
0.008559350 0.147641230 0.336342060
0.896557650 0.231669130 0.658284900
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.371938710 0.688598760 0.560118840
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373375800 0.945033020 0.591482930
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181057850 0.867827400 0.519925720
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.926062410 0.542602330 0.678385990
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.780948140 0.201229190 0.556340370
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916564560 0.429926670 0.586117800
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700766420 0.437397530 0.514661270
0.753356380 0.100451130 0.360046030
0.665584670 0.105524230 0.653077130
0.502812360 0.188906410 0.338139770
0.392928230 0.150226080 0.663174070
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.823327580 0.719068740 0.587433680
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.881124380 0.978903230 0.594572970
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687807910 0.908211740 0.519507840
0.770772090 0.624976230 0.359995680
0.666783040 0.581192900 0.664772480
0.514737690 0.684396840 0.334435130
0.402247370 0.614859800 0.672382360
0.554290180 0.344824760 0.698871240
0.541794880 0.277147200 0.586153460
0.834363780 0.784251640 0.699729540
0.120404130 0.367399490 0.672235870
0.157279870 0.649128350 0.622873990
0.737496290 0.452000050 0.763734040
0.503251230 0.578380630 0.765078690
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
0.612111950 0.231031930 0.562847800
0.081004120 0.016631000 0.618637800
0.770549500 0.860562950 0.696188880
0.146808220 0.270375060 0.673476840
0.108738390 0.617521090 0.656900590
0.811059380 0.518883780 0.767355930
0.537690640 0.572055780 0.804249670
0.369571790 0.666433540 0.706047440
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
0.30307674 0.08996598 0.60957904
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34133136 0.34998151 0.53696181
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31540122 0.59721303 0.61353091
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.33955540 0.84188190 0.53869019
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81026215 0.12382258 0.61746666
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83262933 0.35383417 0.53615589
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81328223 0.65861317 0.65378724
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83457772 0.85567809 0.54561203
0.96350204 0.38919512 0.65077098
0.54078707 0.22317404 0.65296210
0.60889875 0.49486913 0.72071251
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30420072 0.18871081 0.55276239
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35297512 0.44193454 0.59479834
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19250474 0.40635108 0.51427305
0.26188580 0.07320027 0.35651000
0.15020690 0.07399786 0.63710072
0.00855935 0.14764123 0.33634206
0.89655765 0.23166913 0.65828490
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37193871 0.68859876 0.56011884
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37337580 0.94503302 0.59148293
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18105785 0.86782740 0.51992572
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92606241 0.54260233 0.67838599
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78094814 0.20122919 0.55634037
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91656456 0.42992667 0.58611780
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70076642 0.43739753 0.51466127
0.75335638 0.10045113 0.36004603
0.66558467 0.10552423 0.65307713
0.50281236 0.18890641 0.33813977
0.39292823 0.15022608 0.66317407
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82332758 0.71906874 0.58743368
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88112438 0.97890323 0.59457297
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68780791 0.90821174 0.51950784
0.77077209 0.62497623 0.35999568
0.66678304 0.58119290 0.66477248
0.51473769 0.68439684 0.33443513
0.40224737 0.61485980 0.67238236
0.55429018 0.34482476 0.69887124
0.54179488 0.27714720 0.58615346
0.83436378 0.78425164 0.69972954
0.12040413 0.36739949 0.67223587
0.15727987 0.64912835 0.62287399
0.73749629 0.45200005 0.76373404
0.50325123 0.57838063 0.76507869
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
0.61211195 0.23103193 0.56284780
0.08100412 0.01663100 0.61863780
0.77054950 0.86056295 0.69618888
0.14680822 0.27037506 0.67347684
0.10873839 0.61752109 0.65690059
0.81105938 0.51888378 0.76735593
0.53769064 0.57205578 0.80424967
0.36957179 0.66643354 0.70604744
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.95327674 0.87665730 14.28102268
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32604200 3.41033183 12.57976946
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.07337042 5.81943487 14.37360583
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.30873648 8.20356664 12.62026139
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.89545367 1.20656684 14.46581132
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11340663 3.44787338 12.56088862
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92488230 6.41773748 15.31671825
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13239237 8.33800113 12.78242404
9.38867220 3.79244179 15.24605427
5.26960226 2.17467926 15.29738713
5.93330427 4.82216316 16.88462206
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96422916 1.83885852 12.94994039
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.43950252 4.30635158 13.93474517
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87582779 3.95961496 12.04822445
2.55189904 0.71328685 8.35220220
1.46366410 0.72105883 14.92579180
0.08340505 1.43866339 7.87971415
8.73634464 2.25745814 15.42208799
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.62428981 6.70992667 13.12228495
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63829328 9.20870416 13.85707281
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76428563 8.45638789 12.18065339
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.02384846 5.28729074 15.89300989
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.60980858 1.96084162 13.03376416
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93129837 4.18934305 13.73138026
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82849224 4.26214150 12.05731954
7.34094564 0.97882796 8.43504318
6.48567001 1.02826186 15.30008202
4.89956454 1.84076451 7.92183033
3.82881841 1.46385100 15.53662990
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.02276740 7.00683590 13.76220828
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.58595792 9.53874632 13.92946528
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70222037 8.84990582 12.17086343
7.51064989 6.08996838 8.43386359
6.49734731 5.66332960 15.57407693
5.01576877 6.66898182 7.83503921
3.91962709 5.99139065 15.75235877
5.40118089 3.36008281 16.37293177
5.27942269 2.70061100 13.73221569
8.13030767 7.64199894 16.39303975
1.17325637 3.58005820 15.74892685
1.53258538 6.32531436 14.59249252
7.18639985 4.40443313 17.89251669
4.90384103 5.63592594 17.92401872
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
5.96461472 2.25124906 13.18621815
0.78933007 0.16205779 14.49324841
7.50848090 8.38560076 16.31009030
1.43054627 2.63462110 15.77799989
1.05958167 6.01732311 15.38965681
7.90322214 5.05616960 17.97736917
5.23942966 5.57429458 18.84170391
3.60122578 6.49394167 16.54105349
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4236774E+04 (-0.2386291E+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 = 46101.31041630
-Hartree energ DENC = -76207.69632807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95763862
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00871708
eigenvalues EBANDS = -1929.84843747
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.77448871 eV
energy without entropy = 4236.78320579 energy(sigma->0) = 4236.77739440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4664964E+04 (-0.4565725E+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 = 46101.31041630
-Hartree energ DENC = -76207.69632807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95763862
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01136839
eigenvalues EBANDS = -6594.83249279
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.18948115 eV
energy without entropy = -428.20084953 energy(sigma->0) = -428.19327061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5146806E+03 (-0.5124972E+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 = 46101.31041630
-Hartree energ DENC = -76207.69632807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95763862
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17768130
eigenvalues EBANDS = -7109.67936555
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.87004099 eV
energy without entropy = -943.04772229 energy(sigma->0) = -942.92926809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1225890E+02 (-0.1221338E+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 = 46101.31041630
-Hartree energ DENC = -76207.69632807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95763862
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18307359
eigenvalues EBANDS = -7121.94366277
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.12894592 eV
energy without entropy = -955.31201951 energy(sigma->0) = -955.18997045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4027126E+00 (-0.4021620E+00)
number of electron 560.0000520 magnetization
augmentation part 51.8827115 magnetization
Broyden mixing:
rms(total) = 0.81272E+01 rms(broyden)= 0.81216E+01
rms(prec ) = 0.84398E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.31041630
-Hartree energ DENC = -76207.69632807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95763862
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18245118
eigenvalues EBANDS = -7122.34575301
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.53165857 eV
energy without entropy = -955.71410975 energy(sigma->0) = -955.59247563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1079456E+03 (-0.4711868E+02)
number of electron 560.0000436 magnetization
augmentation part 42.2456856 magnetization
Broyden mixing:
rms(total) = 0.37642E+01 rms(broyden)= 0.37618E+01
rms(prec ) = 0.37980E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1330
1.1330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.31041630
-Hartree energ DENC = -77535.90676997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.78976828
PAW double counting = 45906.02795468 -45509.39784764
entropy T*S EENTRO = 0.07101745
eigenvalues EBANDS = -5746.19772807
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.58601799 eV
energy without entropy = -847.65703543 energy(sigma->0) = -847.60969047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6332147E+00 (-0.1479772E+01)
number of electron 560.0000435 magnetization
augmentation part 41.5620424 magnetization
Broyden mixing:
rms(total) = 0.14831E+01 rms(broyden)= 0.14828E+01
rms(prec ) = 0.15129E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2880
1.2615 1.3144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.31041630
-Hartree energ DENC = -77753.67176222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.93604503
PAW double counting = 65503.73942556 -65106.79177960
entropy T*S EENTRO = 0.10785001
eigenvalues EBANDS = -5539.30016938
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95280331 eV
energy without entropy = -847.06065332 energy(sigma->0) = -846.98875332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.2992227E+00 (-0.2019053E+00)
number of electron 560.0000440 magnetization
augmentation part 41.7797152 magnetization
Broyden mixing:
rms(total) = 0.60683E+00 rms(broyden)= 0.60673E+00
rms(prec ) = 0.62677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
1.0701 1.0701 2.2678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.31041630
-Hartree energ DENC = -77866.67363184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.01920846
PAW double counting = 75990.92050657 -75593.99576142
entropy T*S EENTRO = 0.03066580
eigenvalues EBANDS = -5429.98215549
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65358064 eV
energy without entropy = -846.68424643 energy(sigma->0) = -846.66380257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.8037597E-01 (-0.8371390E-01)
number of electron 560.0000438 magnetization
augmentation part 41.7065149 magnetization
Broyden mixing:
rms(total) = 0.15417E+00 rms(broyden)= 0.15395E+00
rms(prec ) = 0.16844E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3792
2.4848 1.1267 1.1267 0.7786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.31041630
-Hartree energ DENC = -77983.94905014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.93243091
PAW double counting = 82562.51084237 -82166.12212919
entropy T*S EENTRO = 0.02811508
eigenvalues EBANDS = -5317.00100099
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57320467 eV
energy without entropy = -846.60131974 energy(sigma->0) = -846.58257636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) : 0.4263496E-01 (-0.1672646E-01)
number of electron 560.0000436 magnetization
augmentation part 41.6701787 magnetization
Broyden mixing:
rms(total) = 0.13494E+00 rms(broyden)= 0.13465E+00
rms(prec ) = 0.15198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2577
2.4992 1.1916 1.1047 0.7466 0.7466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.31041630
-Hartree energ DENC = -78017.54916079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13177828
PAW double counting = 83293.14658746 -82896.79809320
entropy T*S EENTRO = 0.09134425
eigenvalues EBANDS = -5284.58061299
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53056971 eV
energy without entropy = -846.62191395 energy(sigma->0) = -846.56101779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) : 0.2870126E-01 (-0.6728768E-02)
number of electron 560.0000439 magnetization
augmentation part 41.6761344 magnetization
Broyden mixing:
rms(total) = 0.11856E+00 rms(broyden)= 0.11796E+00
rms(prec ) = 0.13996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1440
2.5143 1.3592 1.0484 0.7952 0.7952 0.3520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.31041630
-Hartree energ DENC = -78021.39558016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23759979
PAW double counting = 83134.68112973 -82738.28879457
entropy T*S EENTRO = 0.12326508
eigenvalues EBANDS = -5280.88707561
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50186845 eV
energy without entropy = -846.62513352 energy(sigma->0) = -846.54295681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3849
total energy-change (2. order) : 0.1239831E-01 (-0.1387401E-01)
number of electron 560.0000438 magnetization
augmentation part 41.6720304 magnetization
Broyden mixing:
rms(total) = 0.10073E+00 rms(broyden)= 0.10014E+00
rms(prec ) = 0.11622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0567
2.5463 1.3527 1.0663 0.8473 0.8473 0.3684 0.3684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.31041630
-Hartree energ DENC = -78030.03966470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37077411
PAW double counting = 82992.02664201 -82595.60144066
entropy T*S EENTRO = 0.13310545
eigenvalues EBANDS = -5272.40647363
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48947014 eV
energy without entropy = -846.62257558 energy(sigma->0) = -846.53383862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3570
total energy-change (2. order) : 0.4709110E-02 (-0.6524244E-02)
number of electron 560.0000437 magnetization
augmentation part 41.6712066 magnetization
Broyden mixing:
rms(total) = 0.61674E-01 rms(broyden)= 0.61087E-01
rms(prec ) = 0.80623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0817
2.5351 1.7433 0.9823 0.9823 0.8872 0.8872 0.3181 0.3181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.31041630
-Hartree energ DENC = -78038.40382494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48091236
PAW double counting = 82954.32261494 -82557.87642376
entropy T*S EENTRO = 0.13469991
eigenvalues EBANDS = -5264.17032684
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48476103 eV
energy without entropy = -846.61946094 energy(sigma->0) = -846.52966100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3660
total energy-change (2. order) : 0.3780743E-02 (-0.8557994E-02)
number of electron 560.0000436 magnetization
augmentation part 41.6705629 magnetization
Broyden mixing:
rms(total) = 0.71331E-01 rms(broyden)= 0.70887E-01
rms(prec ) = 0.85345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9903
2.5595 1.6066 0.9758 0.9758 1.0406 0.7325 0.3701 0.3260 0.3260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.31041630
-Hartree energ DENC = -78050.66921459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58920173
PAW double counting = 82725.37583595 -82328.88412775
entropy T*S EENTRO = 0.14071610
eigenvalues EBANDS = -5252.06097902
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48098028 eV
energy without entropy = -846.62169639 energy(sigma->0) = -846.52788565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3651
total energy-change (2. order) : 0.6524287E-02 (-0.3113127E-02)
number of electron 560.0000437 magnetization
augmentation part 41.6684029 magnetization
Broyden mixing:
rms(total) = 0.35888E-01 rms(broyden)= 0.35644E-01
rms(prec ) = 0.45676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0120
2.5577 2.1926 0.9579 0.9579 0.9069 0.9069 0.5230 0.5230 0.2973 0.2973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.31041630
-Hartree energ DENC = -78054.15067526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61807204
PAW double counting = 82727.27651338 -82330.77812056
entropy T*S EENTRO = 0.14194888
eigenvalues EBANDS = -5248.60978176
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47445600 eV
energy without entropy = -846.61640488 energy(sigma->0) = -846.52177229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.2602998E-04 (-0.2116593E-02)
number of electron 560.0000437 magnetization
augmentation part 41.6685525 magnetization
Broyden mixing:
rms(total) = 0.42405E-01 rms(broyden)= 0.42101E-01
rms(prec ) = 0.57281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0099
2.5776 2.3623 1.0000 1.0000 1.0259 1.0259 0.5563 0.5563 0.3600 0.3223
0.3223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.31041630
-Hartree energ DENC = -78065.07343652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69265334
PAW double counting = 82540.14581581 -82143.60116454
entropy T*S EENTRO = 0.14414720
eigenvalues EBANDS = -5237.81003256
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47442997 eV
energy without entropy = -846.61857717 energy(sigma->0) = -846.52247903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.2321227E-02 (-0.7029052E-03)
number of electron 560.0000438 magnetization
augmentation part 41.6703743 magnetization
Broyden mixing:
rms(total) = 0.27149E-01 rms(broyden)= 0.27075E-01
rms(prec ) = 0.34902E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0340
2.5968 2.4033 1.2026 1.2026 1.0431 1.0431 0.8646 0.5412 0.5412 0.3430
0.3133 0.3133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.31041630
-Hartree energ DENC = -78073.89274915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72842375
PAW double counting = 82483.99380530 -82087.42645293
entropy T*S EENTRO = 0.14551295
eigenvalues EBANDS = -5229.04823595
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47210874 eV
energy without entropy = -846.61762169 energy(sigma->0) = -846.52061306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1364678E-02 (-0.7578585E-03)
number of electron 560.0000437 magnetization
augmentation part 41.6700734 magnetization
Broyden mixing:
rms(total) = 0.22332E-01 rms(broyden)= 0.22121E-01
rms(prec ) = 0.28425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0391
2.7249 2.5981 1.2465 1.2465 1.0943 1.0943 0.6611 0.6611 0.5691 0.5691
0.4316 0.3059 0.3059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.31041630
-Hartree energ DENC = -78083.57882302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76359826
PAW double counting = 82474.80999103 -82078.23465029
entropy T*S EENTRO = 0.14658974
eigenvalues EBANDS = -5219.40776643
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47347342 eV
energy without entropy = -846.62006316 energy(sigma->0) = -846.52233667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.1342674E-02 (-0.3132441E-03)
number of electron 560.0000437 magnetization
augmentation part 41.6702110 magnetization
Broyden mixing:
rms(total) = 0.11865E-01 rms(broyden)= 0.11833E-01
rms(prec ) = 0.15610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0624
3.0118 2.5972 1.3162 1.3162 1.1623 1.1623 0.8299 0.8299 0.5497 0.5497
0.5238 0.4109 0.3067 0.3067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.31041630
-Hartree energ DENC = -78090.53910477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79106965
PAW double counting = 82445.81053378 -82049.22508625
entropy T*S EENTRO = 0.14832190
eigenvalues EBANDS = -5212.48813770
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47481609 eV
energy without entropy = -846.62313800 energy(sigma->0) = -846.52425673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.2960834E-02 (-0.2332232E-03)
number of electron 560.0000437 magnetization
augmentation part 41.6692220 magnetization
Broyden mixing:
rms(total) = 0.96585E-02 rms(broyden)= 0.96033E-02
rms(prec ) = 0.12312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1104
3.5978 2.6045 1.7451 1.1493 1.1493 1.0740 0.9955 0.9955 0.6096 0.6096
0.5574 0.5574 0.3970 0.3068 0.3068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.31041630
-Hartree energ DENC = -78097.83834158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82022984
PAW double counting = 82455.36972497 -82058.78227299
entropy T*S EENTRO = 0.14907353
eigenvalues EBANDS = -5205.22377799
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47777693 eV
energy without entropy = -846.62685046 energy(sigma->0) = -846.52746810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2811200E-02 (-0.7499115E-04)
number of electron 560.0000437 magnetization
augmentation part 41.6687792 magnetization
Broyden mixing:
rms(total) = 0.84770E-02 rms(broyden)= 0.84541E-02
rms(prec ) = 0.99982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1370
3.9206 2.6019 2.0292 1.2120 1.2120 1.0554 1.0152 1.0152 0.7673 0.7673
0.5420 0.5420 0.4872 0.4109 0.3067 0.3067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.31041630
-Hartree energ DENC = -78103.56175468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83576451
PAW double counting = 82478.44759799 -82081.86089022
entropy T*S EENTRO = 0.14951731
eigenvalues EBANDS = -5199.51841033
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48058813 eV
energy without entropy = -846.63010543 energy(sigma->0) = -846.53042723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1530258E-02 (-0.2936739E-04)
number of electron 560.0000437 magnetization
augmentation part 41.6686564 magnetization
Broyden mixing:
rms(total) = 0.64956E-02 rms(broyden)= 0.64912E-02
rms(prec ) = 0.76889E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1689
4.3451 2.6044 2.1644 1.3142 1.3142 1.0437 1.0240 1.0240 0.9023 0.9023
0.5497 0.5497 0.5597 0.5597 0.4012 0.3067 0.3067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.31041630
-Hartree energ DENC = -78106.00786293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84092070
PAW double counting = 82494.87639770 -82098.29169826
entropy T*S EENTRO = 0.14969633
eigenvalues EBANDS = -5197.07715921
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48211838 eV
energy without entropy = -846.63181471 energy(sigma->0) = -846.53201716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.1482922E-02 (-0.1755337E-04)
number of electron 560.0000437 magnetization
augmentation part 41.6683170 magnetization
Broyden mixing:
rms(total) = 0.52004E-02 rms(broyden)= 0.51896E-02
rms(prec ) = 0.66614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2351
5.3275 2.6273 2.3407 1.4554 1.2262 1.2262 1.1024 1.1024 0.8634 0.8634
0.7292 0.7292 0.5482 0.5482 0.5235 0.4042 0.3067 0.3067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.31041630
-Hartree energ DENC = -78108.13528392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84466218
PAW double counting = 82508.54241801 -82111.96071566
entropy T*S EENTRO = 0.14980559
eigenvalues EBANDS = -5194.95207480
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48360131 eV
energy without entropy = -846.63340690 energy(sigma->0) = -846.53353650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2994
total energy-change (2. order) :-0.9018195E-03 (-0.1424183E-04)
number of electron 560.0000437 magnetization
augmentation part 41.6683503 magnetization
Broyden mixing:
rms(total) = 0.22902E-02 rms(broyden)= 0.22650E-02
rms(prec ) = 0.29680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2725
5.8596 2.7447 2.5717 1.4250 1.4250 1.1688 1.1688 1.1248 1.1248 0.7534
0.7534 0.7108 0.7108 0.5478 0.5478 0.5230 0.4041 0.3067 0.3067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.31041630
-Hartree energ DENC = -78109.48840113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84482325
PAW double counting = 82513.86780444 -82117.28742354
entropy T*S EENTRO = 0.14949069
eigenvalues EBANDS = -5193.59838413
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48450313 eV
energy without entropy = -846.63399381 energy(sigma->0) = -846.53433335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2850
total energy-change (2. order) :-0.4311464E-03 (-0.8508517E-05)
number of electron 560.0000437 magnetization
augmentation part 41.6684374 magnetization
Broyden mixing:
rms(total) = 0.23767E-02 rms(broyden)= 0.23465E-02
rms(prec ) = 0.30040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3075
6.4329 2.7497 2.5042 1.5995 1.5995 1.2565 1.2565 1.1153 1.1153 0.8455
0.8455 0.7514 0.7514 0.6779 0.5478 0.5478 0.5356 0.4038 0.3067 0.3067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.31041630
-Hartree energ DENC = -78110.18080143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84374159
PAW double counting = 82517.06712537 -82120.48746492
entropy T*S EENTRO = 0.14946465
eigenvalues EBANDS = -5192.90458683
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48493427 eV
energy without entropy = -846.63439893 energy(sigma->0) = -846.53475582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) :-0.2570046E-03 (-0.5149424E-05)
number of electron 560.0000437 magnetization
augmentation part 41.6684761 magnetization
Broyden mixing:
rms(total) = 0.86103E-03 rms(broyden)= 0.84788E-03
rms(prec ) = 0.10535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3348
6.8826 2.9323 2.4896 1.9494 1.2408 1.2408 1.3927 1.3927 0.9941 0.9941
0.9973 0.7530 0.7530 0.6880 0.6880 0.5483 0.5483 0.5287 0.4039 0.3067
0.3067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.31041630
-Hartree energ DENC = -78110.58927943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84392756
PAW double counting = 82513.32166620 -82116.74166213
entropy T*S EENTRO = 0.14957039
eigenvalues EBANDS = -5192.49700115
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48519128 eV
energy without entropy = -846.63476166 energy(sigma->0) = -846.53504807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1337820E-03 (-0.1409039E-05)
number of electron 560.0000437 magnetization
augmentation part 41.6684537 magnetization
Broyden mixing:
rms(total) = 0.84588E-03 rms(broyden)= 0.84447E-03
rms(prec ) = 0.10172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3645
7.3485 3.2429 2.5787 2.0699 1.4285 1.4285 1.2567 1.2567 1.0171 1.0171
0.9743 0.7597 0.7597 0.7615 0.7615 0.7107 0.5481 0.5481 0.5328 0.4039
0.3067 0.3067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.31041630
-Hartree energ DENC = -78110.69021540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84331210
PAW double counting = 82512.45856380 -82115.87877082
entropy T*S EENTRO = 0.14948353
eigenvalues EBANDS = -5192.39528556
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48532506 eV
energy without entropy = -846.63480859 energy(sigma->0) = -846.53515290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.6660599E-04 (-0.6518704E-06)
number of electron 560.0000437 magnetization
augmentation part 41.6684668 magnetization
Broyden mixing:
rms(total) = 0.57620E-03 rms(broyden)= 0.57551E-03
rms(prec ) = 0.72256E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4014
7.6091 3.4818 2.5608 2.1173 2.1173 1.3018 1.3018 1.1164 1.1164 1.0795
1.0795 0.8756 0.8756 0.7430 0.7430 0.7346 0.7346 0.5481 0.5481 0.5311
0.4039 0.3067 0.3067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.31041630
-Hartree energ DENC = -78110.75154226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84313530
PAW double counting = 82512.57559264 -82115.99575330
entropy T*S EENTRO = 0.14943316
eigenvalues EBANDS = -5192.33384451
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48539166 eV
energy without entropy = -846.63482483 energy(sigma->0) = -846.53520272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.3343526E-04 (-0.4659025E-06)
number of electron 560.0000437 magnetization
augmentation part 41.6684541 magnetization
Broyden mixing:
rms(total) = 0.30378E-03 rms(broyden)= 0.29978E-03
rms(prec ) = 0.36025E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4072
7.8071 3.6717 2.5210 2.5210 1.8949 1.2472 1.2472 1.2839 1.2839 1.0737
0.9041 0.9041 0.9280 0.9280 0.7498 0.7498 0.7063 0.7063 0.5481 0.5481
0.5311 0.4039 0.3067 0.3067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.31041630
-Hartree energ DENC = -78110.75423230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84323643
PAW double counting = 82511.88935864 -82115.30938520
entropy T*S EENTRO = 0.14940590
eigenvalues EBANDS = -5192.33139587
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48542510 eV
energy without entropy = -846.63483100 energy(sigma->0) = -846.53522707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.9258561E-05 (-0.1867976E-06)
number of electron 560.0000437 magnetization
augmentation part 41.6684541 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46101.31041630
-Hartree energ DENC = -78110.73600277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84322857
PAW double counting = 82511.65593269 -82115.07591246
entropy T*S EENTRO = 0.14937663
eigenvalues EBANDS = -5192.34964432
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48543436 eV
energy without entropy = -846.63481099 energy(sigma->0) = -846.53522657
--------------------------------------------------------------------------------------------------------
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 -90.1008 2 -90.1147 3 -90.1451 4 -89.9200 5 -89.9596
6 -90.1071 7 -90.2505 8 -90.0469 9 -90.0663 10 -89.6369
11 -89.9197 12 -90.2290 13 -90.1045 14 -90.0242 15 -90.2246
16 -90.0756 17 -90.9611 18 -89.9236 19 -90.1936 20 -90.0753
21 -90.2559 22 -90.0140 23 -89.9988 24 -90.5131 25 -89.9247
26 -90.3347 27 -90.0865 28 -91.0963 29 -90.6208 30 -90.4111
31 -90.2196 32 -75.4741 33 -76.0955 34 -75.9888 35 -76.0177
36 -76.4671 37 -75.9534 38 -75.9816 39 -75.6305 40 -75.9877
41 -76.1279 42 -76.0086 43 -75.7351 44 -75.9773 45 -76.2549
46 -75.9538 47 -76.4745 48 -75.4561 49 -75.9348 50 -75.9417
51 -75.8913 52 -76.4541 53 -76.0656 54 -75.9998 55 -76.1055
56 -75.9947 57 -76.0762 58 -76.0046 59 -76.1796 60 -75.9405
61 -75.9108 62 -76.3561 63 -75.4625 64 -76.2673 65 -75.9504
66 -76.7177 67 -76.4992 68 -76.2082 69 -75.9491 70 -76.3784
71 -76.0075 72 -76.1961 73 -76.0008 74 -76.3410 75 -76.0181
76 -76.5092 77 -76.0679 78 -76.1934 79 -75.4599 80 -75.8812
81 -75.9301 82 -76.4045 83 -76.5046 84 -75.9898 85 -75.9802
86 -76.6978 87 -76.0173 88 -76.3162 89 -76.0132 90 -76.2398
91 -75.9494 92 -75.9628 93 -75.9624 94 -75.8044 95 -76.2737
96 -76.2504 97 -76.1367 98 -76.1583 99 -75.7326 100 -75.7384
101 -75.9950 102 -38.9533 103 -40.6971 104 -38.9665 105 -40.6768
106 -38.9353 107 -40.7230 108 -38.9533 109 -40.7303 110 -40.2224
111 -40.2432 112 -40.4106 113 -40.0346 114 -39.8518 115 -40.0527
116 -40.1570 117 -39.7966
E-fermi : -2.3051 XC(G=0): -6.1317 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2017 2.00000
2 -21.6843 2.00000
3 -21.6331 2.00000
4 -21.5271 2.00000
5 -21.4962 2.00000
6 -21.3782 2.00000
7 -21.3711 2.00000
8 -21.3457 2.00000
9 -21.3136 2.00000
10 -21.2787 2.00000
11 -21.2697 2.00000
12 -21.2526 2.00000
13 -21.1792 2.00000
14 -21.1070 2.00000
15 -21.0231 2.00000
16 -20.9654 2.00000
17 -20.9252 2.00000
18 -20.9062 2.00000
19 -20.8183 2.00000
20 -20.8102 2.00000
21 -20.7723 2.00000
22 -20.7655 2.00000
23 -20.7479 2.00000
24 -20.6894 2.00000
25 -20.5827 2.00000
26 -20.5182 2.00000
27 -20.4448 2.00000
28 -20.4051 2.00000
29 -20.3445 2.00000
30 -20.3260 2.00000
31 -20.3080 2.00000
32 -20.2777 2.00000
33 -20.2360 2.00000
34 -20.1922 2.00000
35 -20.1730 2.00000
36 -20.1161 2.00000
37 -20.1029 2.00000
38 -20.0634 2.00000
39 -20.0534 2.00000
40 -20.0308 2.00000
41 -19.9790 2.00000
42 -19.9381 2.00000
43 -19.9202 2.00000
44 -19.9038 2.00000
45 -19.8767 2.00000
46 -19.8380 2.00000
47 -19.8326 2.00000
48 -19.8046 2.00000
49 -19.7588 2.00000
50 -19.7365 2.00000
51 -19.7328 2.00000
52 -19.7159 2.00000
53 -19.7056 2.00000
54 -19.6869 2.00000
55 -19.6691 2.00000
56 -19.6658 2.00000
57 -19.6641 2.00000
58 -19.6562 2.00000
59 -19.6375 2.00000
60 -19.6366 2.00000
61 -19.6309 2.00000
62 -19.6193 2.00000
63 -19.6159 2.00000
64 -19.6015 2.00000
65 -19.5837 2.00000
66 -19.5688 2.00000
67 -19.5600 2.00000
68 -19.5500 2.00000
69 -19.5448 2.00000
70 -19.4105 2.00000
71 -11.5330 2.00000
72 -11.1036 2.00000
73 -11.0170 2.00000
74 -10.7694 2.00000
75 -10.7645 2.00000
76 -10.7195 2.00000
77 -10.7014 2.00000
78 -10.6653 2.00000
79 -10.6244 2.00000
80 -10.5046 2.00000
81 -10.3335 2.00000
82 -9.9655 2.00000
83 -9.9500 2.00000
84 -9.8862 2.00000
85 -9.7743 2.00000
86 -9.7677 2.00000
87 -9.7456 2.00000
88 -9.6912 2.00000
89 -9.6805 2.00000
90 -9.5853 2.00000
91 -9.5585 2.00000
92 -9.2528 2.00000
93 -9.0033 2.00000
94 -8.8990 2.00000
95 -8.8686 2.00000
96 -8.7951 2.00000
97 -8.7405 2.00000
98 -8.7211 2.00000
99 -8.6275 2.00000
100 -8.5958 2.00000
101 -8.5588 2.00000
102 -8.5078 2.00000
103 -8.4187 2.00000
104 -8.3144 2.00000
105 -8.2901 2.00000
106 -8.2377 2.00000
107 -8.1522 2.00000
108 -8.1022 2.00000
109 -8.0211 2.00000
110 -8.0145 2.00000
111 -8.0036 2.00000
112 -7.9857 2.00000
113 -7.9027 2.00000
114 -7.8818 2.00000
115 -7.8763 2.00000
116 -7.8266 2.00000
117 -7.8170 2.00000
118 -7.7999 2.00000
119 -7.7529 2.00000
120 -7.7188 2.00000
121 -7.6923 2.00000
122 -7.6530 2.00000
123 -7.6466 2.00000
124 -7.6058 2.00000
125 -7.5626 2.00000
126 -7.5347 2.00000
127 -7.5134 2.00000
128 -7.4766 2.00000
129 -7.4587 2.00000
130 -7.4351 2.00000
131 -7.4002 2.00000
132 -7.3829 2.00000
133 -7.3363 2.00000
134 -7.3346 2.00000
135 -7.3271 2.00000
136 -7.2448 2.00000
137 -7.1938 2.00000
138 -7.1787 2.00000
139 -6.9854 2.00000
140 -6.9200 2.00000
141 -6.7247 2.00000
142 -6.3556 2.00000
143 -6.0476 2.00000
144 -5.8160 2.00000
145 -5.7371 2.00000
146 -5.6698 2.00000
147 -5.6593 2.00000
148 -5.5759 2.00000
149 -5.4999 2.00000
150 -5.4778 2.00000
151 -5.4285 2.00000
152 -5.4096 2.00000
153 -5.3812 2.00000
154 -5.3447 2.00000
155 -5.3292 2.00000
156 -5.2832 2.00000
157 -5.2732 2.00000
158 -5.2690 2.00000
159 -5.2413 2.00000
160 -5.2115 2.00000
161 -5.2029 2.00000
162 -5.1592 2.00000
163 -5.1403 2.00000
164 -5.1250 2.00000
165 -5.1052 2.00000
166 -5.0942 2.00000
167 -5.0428 2.00000
168 -4.9970 2.00000
169 -4.9591 2.00000
170 -4.9368 2.00000
171 -4.9189 2.00000
172 -4.9021 2.00000
173 -4.8826 2.00000
174 -4.8366 2.00000
175 -4.8246 2.00000
176 -4.8166 2.00000
177 -4.7852 2.00000
178 -4.7585 2.00000
179 -4.7086 2.00000
180 -4.6968 2.00000
181 -4.6703 2.00000
182 -4.6444 2.00000
183 -4.6391 2.00000
184 -4.6157 2.00000
185 -4.5825 2.00000
186 -4.5616 2.00000
187 -4.5510 2.00000
188 -4.5384 2.00000
189 -4.5353 2.00000
190 -4.5137 2.00000
191 -4.4999 2.00000
192 -4.4447 2.00000
193 -4.4301 2.00000
194 -4.4138 2.00000
195 -4.3990 2.00000
196 -4.3916 2.00000
197 -4.3481 2.00000
198 -4.3371 2.00000
199 -4.3253 2.00000
200 -4.2767 2.00000
201 -4.2448 2.00000
202 -4.2092 2.00000
203 -4.1883 2.00000
204 -4.1600 2.00000
205 -4.1425 2.00000
206 -4.1273 2.00000
207 -4.1118 2.00000
208 -4.0853 2.00000
209 -4.0691 2.00000
210 -4.0503 2.00000
211 -4.0421 2.00000
212 -4.0206 2.00000
213 -3.9765 2.00000
214 -3.9136 2.00000
215 -3.8890 2.00000
216 -3.8695 2.00000
217 -3.8539 2.00000
218 -3.8062 2.00000
219 -3.7873 2.00000
220 -3.7718 2.00000
221 -3.7589 2.00000
222 -3.7415 2.00000
223 -3.7215 2.00000
224 -3.6812 2.00000
225 -3.6594 2.00000
226 -3.6262 2.00000
227 -3.6192 2.00000
228 -3.5979 2.00000
229 -3.5836 2.00000
230 -3.5720 2.00000
231 -3.5574 2.00000
232 -3.5529 2.00000
233 -3.5373 2.00000
234 -3.4829 2.00000
235 -3.4754 2.00000
236 -3.4254 2.00000
237 -3.4187 2.00000
238 -3.4041 2.00000
239 -3.3846 2.00000
240 -3.3654 2.00000
241 -3.3610 2.00000
242 -3.3185 2.00000
243 -3.2949 2.00000
244 -3.2772 2.00000
245 -3.2479 2.00000
246 -3.2065 2.00000
247 -3.1853 2.00000
248 -3.1674 2.00000
249 -3.1580 2.00000
250 -3.1490 2.00000
251 -3.1227 2.00000
252 -3.1045 2.00000
253 -3.0795 2.00000
254 -3.0542 2.00000
255 -3.0272 2.00000
256 -3.0020 2.00001
257 -2.9932 2.00001
258 -2.9607 2.00004
259 -2.9587 2.00004
260 -2.9392 2.00007
261 -2.9380 2.00007
262 -2.8992 2.00022
263 -2.8814 2.00036
264 -2.8547 2.00071
265 -2.8497 2.00081
266 -2.7927 2.00304
267 -2.7500 2.00725
268 -2.7248 2.01147
269 -2.6958 2.01853
270 -2.6599 2.03089
271 -2.6547 2.03301
272 -2.5924 2.06070
273 -2.5485 2.07090
274 -2.5379 2.06970
275 -2.5006 2.04527
276 -2.4748 2.00296
277 -2.4585 1.96234
278 -2.4475 1.92799
279 -2.4075 1.75318
280 -2.3951 1.68280
281 2.6875 -0.00000
282 3.1144 0.00000
283 3.6518 0.00000
284 4.0443 0.00000
285 4.3712 0.00000
286 4.3927 0.00000
287 4.4933 0.00000
288 4.5764 0.00000
289 4.6678 0.00000
290 4.8390 0.00000
291 4.9655 0.00000
292 5.0592 0.00000
293 5.1056 0.00000
294 5.2838 0.00000
295 5.2984 0.00000
296 5.3642 0.00000
297 5.3942 0.00000
298 5.4433 0.00000
299 5.5337 0.00000
300 5.5444 0.00000
301 5.5798 0.00000
302 5.7173 0.00000
303 5.7814 0.00000
304 5.8330 0.00000
305 5.8740 0.00000
306 5.9445 0.00000
307 6.0280 0.00000
308 6.1138 0.00000
309 6.1545 0.00000
310 6.2252 0.00000
311 6.2501 0.00000
312 6.2805 0.00000
313 6.3397 0.00000
314 6.3763 0.00000
315 6.4181 0.00000
316 6.4463 0.00000
317 6.4796 0.00000
318 6.4971 0.00000
319 6.5552 0.00000
320 6.5598 0.00000
321 6.6065 0.00000
322 6.6205 0.00000
323 6.6405 0.00000
324 6.6981 0.00000
325 6.7063 0.00000
326 6.7641 0.00000
327 6.7930 0.00000
328 6.8117 0.00000
329 6.8628 0.00000
330 6.8853 0.00000
331 6.9184 0.00000
332 6.9391 0.00000
333 6.9516 0.00000
334 7.0086 0.00000
335 7.0285 0.00000
336 7.0593 0.00000
337 7.0997 0.00000
338 7.1064 0.00000
339 7.1274 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1822 2.00000
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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 57529.64854 57560.87067-68989.39756 16.39651 290.18395 -176.65874
Hartree 67644.80790 67316.77828-56850.82281 33.10317 287.02901 -66.73086
E(xc) -2611.18091 -2609.29592 -2610.85053 0.84020 -0.11494 -0.42669
Local ************************117950.10172 -25.01875 -580.50716 202.18904
n-local -802.47184 -794.46833 -778.27724 -8.99210 -1.03677 -3.14433
augment 337.10058 331.04402 328.69492 -0.41919 0.34303 2.92369
Kinetic 10561.35180 10464.13619 10425.00707 -8.54282 3.74020 44.35520
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.4081371 -25.1382546 -41.9472458 7.3670284 -0.3626841 2.5073062
in kB -11.0975819 -18.1056177 -30.2121529 5.3060406 -0.2612202 1.8058663
external PRESSURE = -19.8051175 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.166E+02 0.217E+03 -.899E+03 -.225E+02 -.240E+03 0.914E+03 0.603E+01 0.229E+02 -.156E+02 0.248E-03 0.315E-03 0.601E-04
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0.795E+02 0.124E+03 -.992E+03 -.918E+02 -.127E+03 0.102E+04 0.122E+02 0.307E+01 -.290E+02 0.227E-03 0.165E-03 0.957E-03
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0.445E+01 0.491E+02 0.702E+03 -.451E+01 -.641E+02 -.706E+03 0.159E+00 0.151E+02 0.361E+01 0.292E-03 0.266E-03 0.121E-03
0.483E+02 0.626E+02 -.182E+03 -.625E+02 -.757E+02 0.167E+03 0.132E+02 0.133E+02 0.174E+02 -.910E-03 0.463E-03 -.128E-02
0.122E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.924E-03 0.287E-03 0.256E-03
0.260E+02 0.159E+02 -.389E+03 -.362E+02 -.917E+01 0.401E+03 0.101E+02 -.669E+01 -.121E+02 -.241E-03 0.349E-03 -.153E-02
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0.715E+02 -.113E+03 -.648E+03 -.901E+02 0.114E+03 0.629E+03 0.186E+02 -.110E+01 0.196E+02 0.463E-03 -.636E-03 0.296E-03
-.235E+02 -.527E+02 0.302E+03 0.292E+02 0.658E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 -.369E-04 0.214E-03 -.158E-02
0.333E+02 -.136E+03 -.839E+03 -.474E+01 0.120E+03 0.837E+03 -.289E+02 0.157E+02 0.263E+01 0.595E-04 -.134E-03 0.159E-02
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0.786E+02 -.148E+03 -.685E+03 -.914E+02 0.171E+03 0.658E+03 0.127E+02 -.222E+02 0.269E+02 -.723E-03 0.297E-03 0.340E-03
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0.154E+03 -.131E+03 -.855E+03 -.186E+03 0.147E+03 0.839E+03 0.319E+02 -.170E+02 0.162E+02 -.133E-03 -.969E-03 0.195E-02
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-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.671E-04 -.306E-03 0.213E-03
-.432E+02 -.137E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.608E-05 0.730E-04 0.159E-03
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.171E-03 -.282E-03 0.206E-03
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 -.773E-04 -.728E-04 0.335E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.228E-03 -.450E-03 0.319E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.649E-04 0.899E-04 0.289E-03
-.289E+02 0.415E+02 -.288E+02 0.342E+02 -.449E+02 0.244E+02 -.532E+01 0.344E+01 0.451E+01 0.778E-04 -.453E-04 -.207E-03
0.457E+02 0.546E+02 -.941E+02 -.515E+02 -.593E+02 0.907E+02 0.576E+01 0.467E+01 0.342E+01 -.344E-04 0.129E-03 -.546E-06
0.502E+02 -.747E+02 -.146E+03 -.554E+02 0.811E+02 0.146E+03 0.518E+01 -.642E+01 0.476E+00 0.713E-05 0.462E-04 0.844E-04
-.257E+02 0.748E+02 -.160E+03 0.280E+02 -.826E+02 0.161E+03 -.231E+01 0.778E+01 -.356E+00 -.551E-04 -.493E-04 0.223E-03
0.243E+02 -.575E+01 -.197E+03 -.284E+02 0.333E+01 0.204E+03 0.412E+01 0.243E+01 -.658E+01 -.254E-03 -.161E-03 0.428E-03
-.768E+02 -.533E+02 -.157E+03 0.830E+02 0.586E+02 0.158E+03 -.624E+01 -.536E+01 -.842E+00 0.293E-04 -.154E-03 0.264E-03
-.105E+02 -.994E+01 -.195E+03 0.130E+02 0.952E+01 0.202E+03 -.259E+01 0.390E+00 -.765E+01 0.281E-05 -.149E-03 0.256E-03
0.432E+02 -.683E+02 -.203E+03 -.453E+02 0.717E+02 0.209E+03 0.229E+01 -.390E+01 -.645E+01 -.722E-04 0.120E-03 0.545E-03
-----------------------------------------------------------------------------------------------
-.919E+02 -.806E+02 0.497E+02 0.533E-12 0.526E-12 -.210E-11 0.920E+02 0.806E+02 -.496E+02 -.145E-02 -.507E-02 -.408E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.040012 0.027169 0.026254
3.58959 1.21708 7.20073 -0.060984 -0.050312 0.027103
2.95328 0.87666 14.28102 0.070251 -0.073292 -0.105486
0.92656 3.88259 3.51145 -0.025023 -0.002687 0.085899
0.85831 3.73111 10.84176 -0.231302 0.302144 -0.674235
3.37277 3.62283 5.36114 0.018404 0.009601 0.076380
3.32604 3.41033 12.57977 0.012600 -0.025055 -0.003472
1.20356 6.15965 8.95365 -0.042981 -0.145443 0.103648
3.64701 6.09212 7.18926 0.034621 0.018111 0.113495
3.07337 5.81943 14.37361 -0.027964 -0.008124 0.149137
1.05408 8.74028 3.43899 0.015896 0.001132 0.095349
0.80825 8.54511 10.86511 0.192581 -0.050590 -0.050994
3.45220 8.50379 5.35799 -0.002047 -0.043739 0.097307
3.30874 8.20357 12.62026 0.140019 0.103057 -0.119650
6.03615 1.69686 9.06506 0.066019 -0.093134 -0.220952
8.42030 0.97298 7.22532 0.068620 0.001327 0.001886
7.89545 1.20657 14.46581 0.073066 0.006613 0.050757
5.76205 3.60490 3.48479 0.011307 0.020295 0.082751
5.79472 4.14746 10.80471 -0.185759 0.884976 -0.291791
8.20043 3.39586 5.38124 0.033336 -0.002957 0.099843
8.11341 3.44787 12.56089 0.032676 0.056045 0.032019
6.10805 6.62384 9.02796 -0.055335 -0.065250 0.115718
8.48264 5.90085 7.15209 -0.011365 0.032853 0.092117
7.92488 6.41774 15.31672 -0.098934 0.051235 0.052540
5.83325 8.48218 3.46283 -0.000935 0.013847 0.089779
5.69748 9.02149 10.85720 0.348064 -0.678814 0.560111
8.29882 8.29484 5.30974 0.010840 -0.016495 0.129494
8.13239 8.33800 12.78242 0.056190 0.155801 -0.085757
9.38867 3.79244 15.24605 -0.005789 -0.070501 -0.023439
5.26960 2.17468 15.29739 -0.022407 -0.055116 -0.061113
5.93330 4.82216 16.88462 -0.035146 0.125751 0.133638
0.64439 0.17696 2.42622 -0.011119 -0.009149 -0.033552
0.74100 0.30869 10.27768 -0.115780 0.015658 -0.094529
2.88448 2.37469 6.29324 -0.005417 0.041786 -0.022253
2.96423 1.83886 12.94994 0.008403 -0.008822 0.004559
1.45151 2.64674 2.52576 0.005970 0.007245 -0.042405
1.46876 2.72366 9.72716 -0.026007 -0.086523 -0.041272
4.02164 4.79926 6.28100 0.008713 -0.111606 -0.061509
3.43950 4.30635 13.93475 -0.010673 -0.013668 0.043177
4.47974 3.03892 4.31776 0.056800 -0.021782 -0.052535
4.31661 3.68215 11.26569 -0.488364 -0.674110 1.270870
2.11706 4.27240 4.55941 -0.072641 0.018485 -0.056164
1.87583 3.95961 12.04822 -0.008960 -0.007977 -0.005733
2.55190 0.71329 8.35220 0.038147 0.001297 -0.026940
1.46366 0.72106 14.92579 0.007163 0.000495 0.012433
0.08341 1.43866 7.87971 -0.019337 0.027114 -0.038926
8.73634 2.25746 15.42209 -0.029173 0.066598 -0.021086
0.44175 5.09899 2.57529 0.004353 -0.002477 -0.019996
0.63773 5.16482 10.10864 -0.232715 0.113884 -0.334360
2.95125 7.26048 6.28911 -0.024475 0.084282 -0.070447
3.62429 6.70993 13.12228 -0.031061 -0.038931 -0.068209
1.56248 7.45987 2.50371 0.002003 -0.013141 -0.034746
1.35048 7.61258 9.66019 -0.026462 0.092589 0.066771
4.05657 9.69745 6.29069 0.016862 -0.062912 -0.044639
3.63829 9.20870 13.85707 -0.054665 0.049201 0.083092
4.59099 7.91576 4.35308 0.062993 0.008123 -0.046021
4.23281 8.50859 11.33557 0.345662 0.237452 -0.437325
2.22236 9.13945 4.50719 -0.070013 0.020677 -0.058219
1.76429 8.45639 12.18065 -0.095965 0.057580 -0.025038
2.64685 5.65476 8.40204 0.020680 0.020887 -0.053901
0.22681 6.28753 7.66557 0.007850 0.045044 -0.052700
9.02385 5.28729 15.89301 0.136029 -0.031338 -0.002723
5.38392 9.65427 2.45359 0.028436 -0.019090 -0.029749
5.55520 0.81078 10.34841 0.086225 -0.039448 0.245052
7.91224 1.92803 6.01403 -0.023844 0.064742 -0.029960
7.60981 1.96084 13.03376 -0.041603 -0.012044 0.004395
6.28554 2.33641 2.54176 -0.006893 -0.006134 -0.034315
6.36658 3.19261 9.61539 0.061349 -0.047189 0.200983
8.51294 4.36385 6.64820 -0.006302 -0.108717 -0.089814
8.93130 4.18934 13.73138 -0.037201 0.014078 0.005311
9.44878 3.23774 4.36018 0.094015 -0.016728 -0.078578
9.16950 3.21020 11.41731 1.124879 -0.312792 -1.775645
6.92645 3.97821 4.56292 -0.072020 0.021632 -0.052685
6.82849 4.26214 12.05732 -0.006570 0.003714 -0.004758
7.34095 0.97883 8.43504 -0.100139 0.032755 0.065406
6.48567 1.02826 15.30008 0.070219 -0.120606 -0.011321
4.89956 1.84076 7.92183 0.038328 0.016280 0.053178
3.82882 1.46385 15.53663 -0.117439 -0.013790 0.005517
5.34721 4.79373 2.48188 0.013735 0.008920 -0.048424
5.67529 5.67096 10.26805 -0.189178 0.021352 -0.315225
7.99725 6.80777 5.89551 -0.018850 0.075407 -0.070071
8.02277 7.00684 13.76221 0.030237 -0.036286 -0.047181
6.32564 7.19929 2.52386 0.009377 0.001325 -0.031539
6.26555 8.12359 9.63228 -0.012016 0.116054 -0.057111
8.61515 9.23336 6.60173 0.005989 -0.074556 -0.062612
8.58596 9.53875 13.92947 -0.002867 -0.025535 -0.015165
9.54610 8.16156 4.28925 0.094724 -0.005354 -0.074978
9.07397 8.10290 11.39116 -0.998815 0.221973 2.081937
7.02883 8.89158 4.49465 -0.086426 0.052635 -0.078255
6.70222 8.84991 12.17086 -0.031076 -0.005163 -0.028327
7.51065 6.08997 8.43386 0.000968 -0.016970 -0.030411
6.49735 5.66333 15.57408 -0.022131 -0.024354 0.049697
5.01577 6.66898 7.83504 -0.034149 0.013940 -0.083293
3.91963 5.99139 15.75236 -0.324648 0.500078 0.682335
5.40118 3.36008 16.37293 0.049090 0.123942 0.124344
5.27942 2.70061 13.73222 -0.023612 0.029516 -0.043699
8.13031 7.64200 16.39304 0.022012 0.030083 0.016243
1.17326 3.58006 15.74893 0.013627 0.031130 0.011065
1.53259 6.32531 14.59249 -0.004899 -0.010973 -0.039287
7.18640 4.40443 17.89252 0.148692 0.018871 0.017015
4.90384 5.63593 17.92402 0.323850 -0.212905 0.167091
0.95210 1.12076 2.52247 -0.001114 -0.003932 0.005160
1.89314 2.93082 1.70904 0.006652 -0.012208 0.018541
0.88183 5.99330 2.57623 -0.000676 -0.007719 0.010575
1.99364 7.70856 1.66965 0.000916 -0.009828 0.034054
5.71907 0.84666 2.54068 0.000877 -0.013193 -0.012551
6.66177 2.60193 1.68657 0.001415 -0.006406 0.023446
5.72170 5.71592 2.54705 0.005276 -0.006448 0.007966
6.71525 7.45201 1.67072 0.007480 -0.012695 0.030376
5.96461 2.25125 13.18622 -0.019875 0.042879 0.021727
0.78933 0.16206 14.49325 -0.048290 -0.009479 -0.006605
7.50848 8.38560 16.31009 0.053054 0.013117 0.041960
1.43055 2.63462 15.77800 -0.000043 0.025246 0.003010
1.05958 6.01732 15.38966 -0.008274 0.016123 -0.040496
7.90322 5.05617 17.97737 0.020093 -0.078396 -0.021872
5.23943 5.57429 18.84170 -0.070343 -0.028222 -0.286821
3.60123 6.49394 16.54105 0.260469 -0.453039 -0.739647
-----------------------------------------------------------------------------------
total drift: 0.040172 -0.016947 0.074499
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4854343585 eV
energy without entropy= -846.6348109932 energy(sigma->0) = -846.53522657
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.984 0.501 2.115
4 0.627 0.982 0.504 2.113
5 0.624 0.997 0.531 2.152
6 0.619 0.975 0.509 2.103
7 0.608 0.933 0.477 2.017
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.995 0.509 2.135
11 0.627 0.983 0.505 2.115
12 0.620 0.984 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.628 1.003 0.531 2.162
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.473 2.041
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.937 0.462 2.017
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.519 2.116
28 0.597 0.883 0.425 1.905
29 0.622 0.953 0.471 2.046
30 0.625 0.975 0.497 2.097
31 0.616 0.933 0.457 2.006
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.973 0.006 4.216
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.002 0.006 4.245
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.249
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.237 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.994 0.006 4.239
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 2.985 0.007 4.232
56 1.235 2.990 0.006 4.231
57 1.232 3.006 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.234 2.998 0.005 4.237
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.954 0.006 4.201
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.955 0.007 4.202
77 1.231 3.006 0.005 4.241
78 1.242 2.975 0.007 4.224
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.965 0.004 4.198
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.946 0.005 4.184
87 1.229 3.008 0.004 4.242
88 1.238 2.953 0.005 4.196
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.215
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 1.241 2.973 0.009 4.223
95 1.228 3.003 0.004 4.235
96 1.246 2.978 0.011 4.235
97 1.244 2.953 0.011 4.208
98 1.246 2.956 0.011 4.213
99 1.244 2.961 0.010 4.215
100 1.245 2.951 0.011 4.206
101 1.249 2.936 0.011 4.195
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.153 0.006 0.000 0.159
116 0.153 0.006 0.000 0.158
117 0.146 0.005 0.000 0.151
--------------------------------------------------
tot 108.13 239.30 16.11 363.54
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1066.871
User time (sec): 860.176
System time (sec): 206.694
Elapsed time (sec): 1067.564
Maximum memory used (kb): 949052.
Average memory used (kb): N/A
Minor page faults: 334483
Major page faults: 0
Voluntary context switches: 25179