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 2025.06.21 13:38:43
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 0.82 0.72
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE B 06Sep2000
POTCAR: PAW_PBE F 08Apr2002
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
POTCAR: PAW_PBE B 06Sep2000
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 F 08Apr2002
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
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 22.11
optimisation between [QCUT,QGAM] = [ 10.17, 20.34] = [ 28.97,115.86] Ry
Optimized for a Real-space Cutoff 1.19 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.171 53.033 0.46E-03 0.34E-03 0.19E-06
0 7 10.171 34.740 0.46E-03 0.33E-03 0.19E-06
1 7 10.171 30.949 0.41E-03 0.76E-03 0.13E-06
1 7 10.171 19.518 0.38E-03 0.69E-03 0.12E-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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-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!!)
PAW_PBE B 06Sep2000 :
energy of atom 4 EATOM= -71.1703
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.129 0.127 0.386- 45 1.62 36 1.62 43 1.63 32 1.63
2 0.375 0.121 0.307- 76 1.62 53 1.63 43 1.63 33 1.63
3 0.301 0.088 0.610- 44 1.63 54 1.63 34 1.64 77 1.66
4 0.102 0.394 0.150- 47 1.61 70 1.62 41 1.63 35 1.67
5 0.095 0.379 0.463- 42 1.60 36 1.62 48 1.63 71 1.63
6 0.353 0.368 0.229- 41 1.63 37 1.63 39 1.63 33 1.63
7 0.347 0.341 0.536- 42 1.64 38 1.65 34 1.66 40 1.67
8 0.130 0.628 0.382- 60 1.62 52 1.62 59 1.63 48 1.63
9 0.381 0.621 0.307- 92 1.62 37 1.62 49 1.63 59 1.63
10 0.336 0.588 0.618- 38 1.61 98 1.62 50 1.63 93 1.70
11 0.115 0.893 0.147- 31 1.61 86 1.62 57 1.63 51 1.67
12 0.090 0.873 0.464- 52 1.62 32 1.62 87 1.63 58 1.64
13 0.361 0.869 0.229- 57 1.62 55 1.63 53 1.63 49 1.63
14 0.348 0.839 0.540- 56 1.62 54 1.63 50 1.63 58 1.63
15 0.626 0.170 0.387- 74 1.62 76 1.62 67 1.63 63 1.63
16 0.871 0.096 0.308- 45 1.62 74 1.62 84 1.62 64 1.62
17 0.815 0.123 0.617- 65 1.64 46 1.65 75 1.65 85 1.66
18 0.598 0.366 0.149- 78 1.61 72 1.63 39 1.63 66 1.67
19 0.601 0.422 0.461- 40 1.62 79 1.62 67 1.63 73 1.63
20 0.848 0.345 0.230- 70 1.62 72 1.62 64 1.62 68 1.62
21 0.841 0.354 0.536- 71 1.57 73 1.61 69 1.61 65 1.64
22 0.634 0.676 0.385- 90 1.61 92 1.62 79 1.62 83 1.62
23 0.877 0.602 0.305- 68 1.62 90 1.62 60 1.62 80 1.62
24 0.808 0.650 0.649- 96 1.63 91 1.64 81 1.67 61 1.67
25 0.605 0.867 0.148- 62 1.61 55 1.63 88 1.63 82 1.66
26 0.591 0.922 0.463- 83 1.62 63 1.62 56 1.62 89 1.66
27 0.858 0.847 0.226- 86 1.62 88 1.62 80 1.63 84 1.63
28 0.843 0.855 0.545- 89 1.64 81 1.64 87 1.68 85 1.72
29 0.963 0.388 0.652- 97 1.63 69 1.63 61 1.65 46 1.67
30 0.543 0.221 0.646- 77 1.63 94 1.64 95 1.67 75 1.67
31 0.073 0.014 0.103- 99 1.00 11 1.61
32 0.083 0.028 0.439- 12 1.62 1 1.63
33 0.303 0.240 0.268- 2 1.63 6 1.63
34 0.290 0.185 0.553- 3 1.64 7 1.66
35 0.156 0.268 0.108- 100 0.97 4 1.67
36 0.157 0.276 0.415- 1 1.62 5 1.62
37 0.419 0.489 0.268- 9 1.62 6 1.63
38 0.362 0.434 0.595- 10 1.61 7 1.65
39 0.466 0.308 0.184- 6 1.63 18 1.63
40 0.450 0.374 0.481- 19 1.62 7 1.67
41 0.224 0.434 0.194- 6 1.63 4 1.63
42 0.202 0.407 0.513- 5 1.60 7 1.64
43 0.269 0.069 0.356- 1 1.63 2 1.63
44 0.153 0.065 0.640- 108 0.98 3 1.63
45 0.015 0.144 0.336- 16 1.62 1 1.62
46 0.898 0.230 0.659- 17 1.65 29 1.67
47 0.052 0.519 0.110- 101 1.00 4 1.61
48 0.072 0.526 0.431- 5 1.63 8 1.63
49 0.310 0.741 0.268- 9 1.63 13 1.63
50 0.384 0.689 0.566- 14 1.63 10 1.63
51 0.167 0.762 0.107- 102 0.97 11 1.67
52 0.145 0.777 0.412- 12 1.62 8 1.62
53 0.423 0.991 0.268- 2 1.63 13 1.63
54 0.378 0.946 0.591- 14 1.63 3 1.63
55 0.478 0.808 0.186- 13 1.63 25 1.63
56 0.441 0.869 0.484- 14 1.62 26 1.62
57 0.235 0.934 0.192- 13 1.62 11 1.63
58 0.189 0.860 0.520- 14 1.63 12 1.64
59 0.278 0.576 0.358- 8 1.63 9 1.63
60 0.030 0.641 0.327- 23 1.62 8 1.62
61 0.913 0.536 0.680- 29 1.65 24 1.67
62 0.559 0.987 0.105- 103 1.00 25 1.61
63 0.577 0.079 0.442- 26 1.62 15 1.63
64 0.819 0.194 0.257- 16 1.62 20 1.62
65 0.785 0.203 0.557- 21 1.64 17 1.64
66 0.652 0.236 0.108- 104 0.97 18 1.67
67 0.660 0.324 0.410- 15 1.63 19 1.63
68 0.880 0.444 0.284- 23 1.62 20 1.62
69 0.930 0.427 0.586- 21 1.61 29 1.63
70 0.976 0.328 0.186- 20 1.62 4 1.62
71 0.948 0.325 0.487- 21 1.57 5 1.63
72 0.718 0.404 0.195- 20 1.62 18 1.63
73 0.708 0.435 0.515- 21 1.61 19 1.63
74 0.760 0.096 0.360- 15 1.62 16 1.62
75 0.666 0.103 0.650- 17 1.65 30 1.67
76 0.510 0.185 0.338- 15 1.62 2 1.62
77 0.394 0.157 0.661- 30 1.63 3 1.66
78 0.556 0.488 0.106- 105 1.00 18 1.61
79 0.589 0.578 0.438- 19 1.62 22 1.62
80 0.827 0.695 0.251- 23 1.62 27 1.63
81 0.841 0.717 0.585- 28 1.64 24 1.67
82 0.656 0.735 0.108- 106 0.97 25 1.66
83 0.650 0.830 0.411- 26 1.62 22 1.62
84 0.891 0.944 0.282- 16 1.62 27 1.63
85 0.887 0.979 0.594- 17 1.66 28 1.72
86 0.986 0.834 0.183- 27 1.62 11 1.62
87 0.938 0.828 0.486- 12 1.63 28 1.68
88 0.728 0.909 0.192- 27 1.62 25 1.63
89 0.695 0.906 0.519- 28 1.64 26 1.66
90 0.778 0.621 0.360- 22 1.61 23 1.62
91 0.665 0.562 0.641- 113 1.39 24 1.64
92 0.521 0.680 0.334- 22 1.62 9 1.62
93 0.435 0.582 0.677- 112 1.08 113 1.53 10 1.70
94 0.575 0.359 0.683- 113 1.40 30 1.64
95 0.532 0.252 0.576- 107 0.99 30 1.67
96 0.800 0.771 0.697- 109 0.97 24 1.63
97 0.119 0.373 0.676- 110 0.98 29 1.63
98 0.189 0.647 0.639- 111 0.98 10 1.62
99 0.104 0.111 0.108- 31 1.00
100 0.201 0.297 0.073- 35 0.97
101 0.097 0.611 0.110- 47 1.00
102 0.211 0.787 0.071- 51 0.97
103 0.594 0.083 0.108- 62 1.00
104 0.690 0.263 0.072- 66 0.97
105 0.594 0.583 0.109- 78 1.00
106 0.696 0.761 0.071- 82 0.97
107 0.613 0.221 0.554- 95 0.99
108 0.081 0.010 0.622- 44 0.98
109 0.740 0.849 0.690- 96 0.97
110 0.153 0.279 0.679- 97 0.98
111 0.143 0.600 0.670- 98 0.98
112 0.434 0.624 0.720- 93 1.08
113 0.570 0.502 0.678- 91 1.39 94 1.40 93 1.53
114 0.543 0.584 0.758-
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)
0.129457530 0.127037480 0.386069600
0.375126680 0.120936030 0.307205340
0.300649500 0.088023380 0.609508400
0.101836740 0.394480950 0.149730090
0.094832580 0.378935050 0.462620990
0.352876000 0.367822950 0.228683280
0.346557050 0.341016610 0.536021970
0.130262840 0.628161940 0.382027730
0.381019520 0.621231930 0.306715850
0.335945120 0.587791030 0.617570880
0.114923400 0.892995630 0.146637100
0.089694690 0.872967160 0.463617730
0.361027430 0.868726680 0.228548620
0.347766950 0.839470050 0.539607560
0.626202820 0.170172890 0.386783530
0.870873660 0.095885810 0.308254970
0.814828680 0.122621300 0.617158840
0.598073320 0.365983260 0.148592150
0.601426380 0.421662680 0.461039350
0.848309030 0.344531240 0.229540980
0.841332680 0.353882780 0.536332290
0.633581520 0.675798720 0.385199530
0.877271110 0.601602590 0.305129030
0.808233400 0.649951170 0.649067390
0.605379910 0.866508870 0.147654540
0.591446570 0.921854890 0.463279820
0.858406620 0.847282860 0.226489370
0.842983720 0.855112170 0.544842450
0.963166460 0.387933520 0.652205640
0.543190930 0.220722950 0.645522360
0.072879360 0.014194290 0.103407230
0.082793930 0.027713010 0.438543530
0.302765550 0.239734250 0.268469570
0.289793660 0.185367980 0.552675330
0.155709250 0.267653530 0.107656420
0.157478990 0.275547140 0.415044570
0.419465570 0.488553660 0.267946990
0.362281640 0.434198090 0.594550900
0.466477320 0.307900370 0.184146900
0.449736540 0.373910980 0.480716190
0.224010580 0.434484300 0.194461900
0.201759710 0.407219230 0.513016420
0.268635120 0.069234740 0.356355320
0.152747020 0.065080980 0.640322400
0.015308670 0.143675700 0.336187380
0.898465040 0.229716330 0.658975670
0.052083740 0.519312870 0.109770440
0.072195150 0.526068820 0.431328030
0.309618430 0.741133440 0.268293110
0.383539560 0.689291760 0.566077420
0.167097420 0.761594840 0.106714960
0.145340410 0.777267130 0.412186100
0.423049960 0.991224970 0.268360670
0.377884920 0.946489460 0.591409940
0.477895040 0.808380250 0.185654500
0.441136250 0.869218680 0.483698900
0.234816240 0.933960010 0.192232560
0.188632530 0.859683360 0.519840090
0.278378950 0.576347480 0.358482800
0.030025300 0.641285270 0.327046720
0.913312020 0.536155200 0.679535570
0.559268510 0.986792970 0.104575920
0.576845830 0.079240190 0.441562460
0.818733880 0.193896140 0.256551460
0.785003380 0.203215880 0.556945520
0.651795480 0.235805900 0.108339040
0.660112680 0.323672970 0.410273720
0.880380700 0.443870120 0.283620740
0.930128120 0.426635990 0.585721580
0.976419810 0.328303750 0.185957520
0.947759230 0.325477180 0.487187890
0.717568770 0.404293420 0.194611620
0.707898480 0.435304960 0.514614150
0.760105700 0.096485600 0.359891350
0.666306320 0.102644810 0.649937550
0.509561680 0.184940880 0.337985090
0.393570850 0.157030780 0.661212610
0.555500920 0.487986020 0.105783210
0.589169740 0.578010630 0.438132360
0.827458590 0.694674780 0.251492510
0.840858660 0.717066550 0.585101420
0.655911370 0.734853580 0.107575190
0.649744400 0.829708560 0.410994900
0.890869080 0.943597860 0.281637170
0.887010450 0.978843590 0.593903600
0.986407560 0.833605880 0.182930140
0.937955220 0.827585310 0.486071670
0.728075670 0.908522710 0.191697300
0.694682010 0.905760120 0.519308630
0.777521410 0.621010700 0.359841000
0.665440650 0.562133890 0.641373780
0.521487010 0.680431310 0.334280450
0.434906720 0.581903420 0.677311700
0.574807810 0.359312360 0.682765940
0.532221020 0.251769990 0.575771310
0.800027530 0.770688470 0.697007720
0.119398030 0.373090790 0.676121250
0.188960150 0.646816170 0.638892730
0.104457630 0.111050940 0.107515710
0.201030670 0.296806420 0.072795120
0.097245830 0.611090100 0.109810670
0.211344620 0.787116570 0.071113770
0.593662360 0.082921720 0.108293020
0.690405820 0.263054730 0.071835990
0.593932670 0.582624020 0.108565030
0.695894530 0.760788790 0.071159300
0.613076640 0.221014210 0.553987960
0.081080390 0.010466600 0.621917660
0.740479580 0.848551280 0.690274390
0.152619090 0.278825000 0.679197970
0.142566300 0.600176200 0.670268470
0.433541840 0.624435380 0.719796440
0.570243450 0.502426170 0.677860900
0.543269010 0.583685410 0.758028990
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
----------------------------------------------------------------------------------------
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= 336
number of dos NEDOS = 301 number of ions NIONS = 114
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 = 30 68 14 1 1
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 = 613.6 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 -0.00050
ROPT = -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 10.81 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 3.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.82 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 552.0000 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. = 19.51 131.68
Fermi-wavevector in a.u.,A,eV,Ry = 1.028751 1.944058 14.399444 1.058329
Thomas-Fermi vector in A = 2.162764
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 60
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)
0.12945753 0.12703748 0.38606960
0.37512668 0.12093603 0.30720534
0.30064950 0.08802338 0.60950840
0.10183674 0.39448095 0.14973009
0.09483258 0.37893505 0.46262099
0.35287600 0.36782295 0.22868328
0.34655705 0.34101661 0.53602197
0.13026284 0.62816194 0.38202773
0.38101952 0.62123193 0.30671585
0.33594512 0.58779103 0.61757088
0.11492340 0.89299563 0.14663710
0.08969469 0.87296716 0.46361773
0.36102743 0.86872668 0.22854862
0.34776695 0.83947005 0.53960756
0.62620282 0.17017289 0.38678353
0.87087366 0.09588581 0.30825497
0.81482868 0.12262130 0.61715884
0.59807332 0.36598326 0.14859215
0.60142638 0.42166268 0.46103935
0.84830903 0.34453124 0.22954098
0.84133268 0.35388278 0.53633229
0.63358152 0.67579872 0.38519953
0.87727111 0.60160259 0.30512903
0.80823340 0.64995117 0.64906739
0.60537991 0.86650887 0.14765454
0.59144657 0.92185489 0.46327982
0.85840662 0.84728286 0.22648937
0.84298372 0.85511217 0.54484245
0.96316646 0.38793352 0.65220564
0.54319093 0.22072295 0.64552236
0.07287936 0.01419429 0.10340723
0.08279393 0.02771301 0.43854353
0.30276555 0.23973425 0.26846957
0.28979366 0.18536798 0.55267533
0.15570925 0.26765353 0.10765642
0.15747899 0.27554714 0.41504457
0.41946557 0.48855366 0.26794699
0.36228164 0.43419809 0.59455090
0.46647732 0.30790037 0.18414690
0.44973654 0.37391098 0.48071619
0.22401058 0.43448430 0.19446190
0.20175971 0.40721923 0.51301642
0.26863512 0.06923474 0.35635532
0.15274702 0.06508098 0.64032240
0.01530867 0.14367570 0.33618738
0.89846504 0.22971633 0.65897567
0.05208374 0.51931287 0.10977044
0.07219515 0.52606882 0.43132803
0.30961843 0.74113344 0.26829311
0.38353956 0.68929176 0.56607742
0.16709742 0.76159484 0.10671496
0.14534041 0.77726713 0.41218610
0.42304996 0.99122497 0.26836067
0.37788492 0.94648946 0.59140994
0.47789504 0.80838025 0.18565450
0.44113625 0.86921868 0.48369890
0.23481624 0.93396001 0.19223256
0.18863253 0.85968336 0.51984009
0.27837895 0.57634748 0.35848280
0.03002530 0.64128527 0.32704672
0.91331202 0.53615520 0.67953557
0.55926851 0.98679297 0.10457592
0.57684583 0.07924019 0.44156246
0.81873388 0.19389614 0.25655146
0.78500338 0.20321588 0.55694552
0.65179548 0.23580590 0.10833904
0.66011268 0.32367297 0.41027372
0.88038070 0.44387012 0.28362074
0.93012812 0.42663599 0.58572158
0.97641981 0.32830375 0.18595752
0.94775923 0.32547718 0.48718789
0.71756877 0.40429342 0.19461162
0.70789848 0.43530496 0.51461415
0.76010570 0.09648560 0.35989135
0.66630632 0.10264481 0.64993755
0.50956168 0.18494088 0.33798509
0.39357085 0.15703078 0.66121261
0.55550092 0.48798602 0.10578321
0.58916974 0.57801063 0.43813236
0.82745859 0.69467478 0.25149251
0.84085866 0.71706655 0.58510142
0.65591137 0.73485358 0.10757519
0.64974440 0.82970856 0.41099490
0.89086908 0.94359786 0.28163717
0.88701045 0.97884359 0.59390360
0.98640756 0.83360588 0.18293014
0.93795522 0.82758531 0.48607167
0.72807567 0.90852271 0.19169730
0.69468201 0.90576012 0.51930863
0.77752141 0.62101070 0.35984100
0.66544065 0.56213389 0.64137378
0.52148701 0.68043131 0.33428045
0.43490672 0.58190342 0.67731170
0.57480781 0.35931236 0.68276594
0.53222102 0.25176999 0.57577131
0.80002753 0.77068847 0.69700772
0.11939803 0.37309079 0.67612125
0.18896015 0.64681617 0.63889273
0.10445763 0.11105094 0.10751571
0.20103067 0.29680642 0.07279512
0.09724583 0.61109010 0.10981067
0.21134462 0.78711657 0.07111377
0.59366236 0.08292172 0.10829302
0.69040582 0.26305473 0.07183599
0.59393267 0.58262402 0.10856503
0.69589453 0.76078879 0.07115930
0.61307664 0.22101421 0.55398796
0.08108039 0.01046660 0.62191766
0.74047958 0.84855128 0.69027439
0.15261909 0.27882500 0.67919797
0.14256630 0.60017620 0.67026847
0.43354184 0.62443538 0.71979644
0.57024345 0.50242617 0.67786090
0.54326901 0.58368541 0.75802899
position of ions in cartesian coordinates (Angst):
1.26147560 1.23789386 9.04471505
3.65535441 1.17843938 7.19710840
2.92962494 0.85772798 14.27936775
0.99232978 3.84394861 3.50782863
0.92407901 3.69246439 10.83813652
3.43853666 3.58418453 5.35751871
3.37696279 3.32297497 12.55775119
1.26932280 6.12101096 8.95002341
3.71277613 6.05348272 7.18564078
3.27355675 5.72762389 14.46825295
1.11985039 8.70163518 3.43536705
0.87401376 8.50647136 10.86148782
3.51796681 8.46515076 5.35436393
3.38875245 8.18006480 12.64175324
6.10192066 1.65821910 9.06144077
8.48607162 0.93434202 7.22169880
7.93995140 1.19486119 14.45859981
5.82781781 3.56625800 3.48116934
5.86049110 4.10881609 10.80108236
8.26619465 3.35722265 5.37761263
8.19821486 3.44834705 12.56502126
6.17382108 6.58519898 9.02433132
8.54841042 5.86220815 7.14846527
7.87568488 6.33333218 15.20614311
5.89901556 8.44353971 3.45920331
5.76324464 8.98284904 10.85357137
8.36458880 8.25619532 5.30612048
8.21430312 8.33248662 12.76439457
9.38540220 3.78014836 15.27966503
5.29302624 2.15079506 15.12309128
0.71015981 0.13831370 2.42259149
0.80677055 0.27004444 10.27405749
2.95024440 2.33604725 6.28961918
2.82384216 1.80628491 12.94790078
1.51728076 2.60810165 2.52214016
1.53452567 2.68501951 9.72353137
4.08740674 4.76062320 6.27737634
3.53018823 4.23096513 13.92894823
4.54550428 3.00027973 4.31413465
4.38237676 3.64350824 11.26206507
2.18283077 4.23375405 4.55579117
1.96601118 3.96807449 12.01878452
2.61766657 0.67464546 8.34857840
1.48841584 0.63416990 15.00126828
0.14917258 1.40002200 7.87609036
8.75493086 2.23842943 15.43827112
0.50752063 5.06035079 2.57166674
0.70349264 5.12618292 10.10501506
3.01702106 7.22184140 6.28548513
3.73733221 6.71667948 13.26188065
1.62825073 7.42122383 2.50008393
1.41624346 7.57393964 9.65656405
4.12233419 9.65881330 6.28706790
3.68223158 9.22289617 13.85536282
4.65676220 7.87711584 4.34945422
4.29857278 8.46994497 11.33194305
2.28812458 9.10080520 4.50356290
1.83809573 8.37702976 12.17864728
2.71261357 5.61611428 8.39842032
0.29257613 6.24888888 7.66194590
8.89960458 5.22446784 15.91994188
5.44969133 9.61562647 2.44997119
5.62097036 0.77214177 10.34478401
7.97800492 1.88938603 6.01040551
7.64932414 1.98020056 13.04794142
6.35130373 2.29776815 2.53813236
6.43234919 3.15397300 9.61176142
8.57871126 4.32521249 6.64457594
9.06346604 4.15727761 13.72209775
9.51454708 3.19909680 4.35655327
9.23526922 3.17155379 11.41368199
6.99221972 3.93956446 4.55929876
6.89798932 4.24175083 12.05621563
7.40671317 0.94018656 8.43141938
6.49270200 1.00020387 15.22652894
4.96533207 1.80212312 7.91820653
3.83508031 1.53015817 15.49067744
5.41297872 4.75509193 2.47825519
5.74105848 5.63232054 10.26442473
8.06302129 6.76913335 5.89188605
8.19359586 6.98732592 13.70756884
6.39141028 7.16064844 2.52023713
6.33131735 8.08494572 9.62865700
8.68091339 9.19471950 6.59810549
8.64331367 9.53816517 13.91378349
9.61187092 8.12292245 4.28562878
9.13973581 8.06425609 11.38753154
7.09460231 8.85293601 4.49102300
6.76920380 8.82601645 12.16619640
7.57641743 6.05132698 8.43023980
6.48426663 5.47761251 15.02589968
5.08153630 6.63034042 7.83141541
4.23787025 5.67025313 15.86784177
5.60111124 3.50125462 15.99562196
5.18613193 2.45332735 13.48898600
7.79572426 7.50983507 16.32927382
1.16345261 3.63551605 15.83995229
1.84128817 6.30278374 14.96777443
1.01786857 1.08211590 2.51884365
1.95890718 2.89217673 1.70542078
0.94759449 5.95465748 2.57260924
2.05940961 7.66991574 1.66603065
5.78483601 0.80801577 2.53705422
6.72753524 2.56328947 1.68295059
5.78746999 5.67727489 2.54342678
6.78101899 7.41336942 1.66709731
5.97401496 2.15363319 12.97865265
0.79007327 0.10198990 14.57008792
7.21546998 8.26855521 16.17152752
1.48716925 2.71696002 15.91203270
1.38921165 5.84830895 15.70283523
4.22457042 6.08469816 16.86316066
5.55663465 4.89580138 15.88070825
5.29378708 5.68761741 17.75886061
--------------------------------------------------------------------------------------------------------
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 434983. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 11807. kBytes
fftplans : 26030. kBytes
grid : 70471. kBytes
one-center: 350. kBytes
wavefun : 296325. 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 552.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 1352 (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 : 2895
total energy-change (2. order) : 0.4199804E+04 (-0.2353036E+05)
number of electron 552.0000000 magnetization
augmentation part 552.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49628.61348988
-Hartree energ DENC = -79450.88144653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.26677052
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.03748882
eigenvalues EBANDS = -1953.35358827
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4199.80364739 eV
energy without entropy = 4199.76615856 energy(sigma->0) = 4199.79115111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3321
total energy-change (2. order) :-0.4608380E+04 (-0.4521912E+04)
number of electron 552.0000000 magnetization
augmentation part 552.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49628.61348988
-Hartree energ DENC = -79450.88144653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.26677052
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.01662157
eigenvalues EBANDS = -6561.71230573
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.57593733 eV
energy without entropy = -408.59255889 energy(sigma->0) = -408.58147785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3126
total energy-change (2. order) :-0.5128117E+03 (-0.5105035E+03)
number of electron 552.0000000 magnetization
augmentation part 552.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49628.61348988
-Hartree energ DENC = -79450.88144653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.26677052
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.02619445
eigenvalues EBANDS = -7074.53357698
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -921.38763570 eV
energy without entropy = -921.41383015 energy(sigma->0) = -921.39636718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3180
total energy-change (2. order) :-0.1236927E+02 (-0.1232711E+02)
number of electron 552.0000000 magnetization
augmentation part 552.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49628.61348988
-Hartree energ DENC = -79450.88144653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.26677052
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.02572609
eigenvalues EBANDS = -7086.90237369
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -933.75690076 eV
energy without entropy = -933.78262685 energy(sigma->0) = -933.76547612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3162
total energy-change (2. order) :-0.3809569E+00 (-0.3804444E+00)
number of electron 552.0000055 magnetization
augmentation part 51.7554713 magnetization
Broyden mixing:
rms(total) = 0.80004E+01 rms(broyden)= 0.79949E+01
rms(prec ) = 0.83072E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49628.61348988
-Hartree energ DENC = -79450.88144653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.26677052
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.02572001
eigenvalues EBANDS = -7087.28332452
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -934.13785767 eV
energy without entropy = -934.16357769 energy(sigma->0) = -934.14643101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3045
total energy-change (2. order) : 0.1047045E+03 (-0.4528932E+02)
number of electron 552.0000057 magnetization
augmentation part 42.3054327 magnetization
Broyden mixing:
rms(total) = 0.37001E+01 rms(broyden)= 0.36978E+01
rms(prec ) = 0.37321E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1336
1.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49628.61348988
-Hartree energ DENC = -80722.74340894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.23356881
PAW double counting = 45203.70979329 -44825.07919246
entropy T*S EENTRO = 0.03943664
eigenvalues EBANDS = -5769.20971841
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.43339925 eV
energy without entropy = -829.47283589 energy(sigma->0) = -829.44654480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3495
total energy-change (2. order) : 0.4050661E+00 (-0.1420190E+01)
number of electron 552.0000059 magnetization
augmentation part 41.6631890 magnetization
Broyden mixing:
rms(total) = 0.14410E+01 rms(broyden)= 0.14407E+01
rms(prec ) = 0.14688E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2740
1.2740 1.2740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49628.61348988
-Hartree energ DENC = -80922.26602010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.88244375
PAW double counting = 64260.34656426 -63881.22450644
entropy T*S EENTRO = 0.07770059
eigenvalues EBANDS = -5580.46063703
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.02833315 eV
energy without entropy = -829.10603374 energy(sigma->0) = -829.05423335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3234
total energy-change (2. order) : 0.2795262E+00 (-0.1648407E+00)
number of electron 552.0000058 magnetization
augmentation part 41.8537493 magnetization
Broyden mixing:
rms(total) = 0.60259E+00 rms(broyden)= 0.60255E+00
rms(prec ) = 0.61944E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4973
1.0635 1.0635 2.3650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49628.61348988
-Hartree energ DENC = -81016.48800998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1804.73397353
PAW double counting = 73949.91440550 -73570.88275763
entropy T*S EENTRO = 0.01796175
eigenvalues EBANDS = -5489.66050195
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -828.74880696 eV
energy without entropy = -828.76676871 energy(sigma->0) = -828.75479421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3252
total energy-change (2. order) : 0.4253156E-01 (-0.4405568E-01)
number of electron 552.0000057 magnetization
augmentation part 41.7965093 magnetization
Broyden mixing:
rms(total) = 0.12578E+00 rms(broyden)= 0.12529E+00
rms(prec ) = 0.13857E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4443
2.4493 1.2694 1.0292 1.0292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49628.61348988
-Hartree energ DENC = -81123.49791641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.85365498
PAW double counting = 81152.62544389 -80774.00186531
entropy T*S EENTRO = 0.04442408
eigenvalues EBANDS = -5387.34613844
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -828.70627540 eV
energy without entropy = -828.75069948 energy(sigma->0) = -828.72108343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3225
total energy-change (2. order) :-0.7093940E-02 (-0.5261750E-01)
number of electron 552.0000058 magnetization
augmentation part 41.7685345 magnetization
Broyden mixing:
rms(total) = 0.13660E+00 rms(broyden)= 0.13595E+00
rms(prec ) = 0.14844E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2613
2.5373 1.1415 1.1415 0.7431 0.7431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49628.61348988
-Hartree energ DENC = -81153.20622643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.73263086
PAW double counting = 81258.92879982 -80880.28455059
entropy T*S EENTRO = 0.07749904
eigenvalues EBANDS = -5358.57764387
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -828.71336934 eV
energy without entropy = -828.79086839 energy(sigma->0) = -828.73920236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3378
total energy-change (2. order) : 0.3187293E-01 (-0.8029534E-02)
number of electron 552.0000056 magnetization
augmentation part 41.7474541 magnetization
Broyden mixing:
rms(total) = 0.15051E+00 rms(broyden)= 0.14843E+00
rms(prec ) = 0.16549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1895
2.5475 1.3163 1.0584 0.9869 0.9869 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49628.61348988
-Hartree energ DENC = -81160.36023688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.91846077
PAW double counting = 81397.37707394 -81018.75405774
entropy T*S EENTRO = 0.09754801
eigenvalues EBANDS = -5351.57640632
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -828.68149641 eV
energy without entropy = -828.77904441 energy(sigma->0) = -828.71401241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3072
total energy-change (2. order) :-0.4653362E-02 (-0.3634730E-01)
number of electron 552.0000059 magnetization
augmentation part 41.7743418 magnetization
Broyden mixing:
rms(total) = 0.13141E+00 rms(broyden)= 0.12869E+00
rms(prec ) = 0.14252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1013
2.5515 1.6123 0.9437 0.9437 0.7414 0.7414 0.1755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49628.61348988
-Hartree energ DENC = -81170.59876010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.99452612
PAW double counting = 81181.28467709 -80802.60071650
entropy T*S EENTRO = 0.09364405
eigenvalues EBANDS = -5341.47564225
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -828.68614977 eV
energy without entropy = -828.77979382 energy(sigma->0) = -828.71736445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3684
total energy-change (2. order) : 0.1784797E-02 (-0.4890679E-02)
number of electron 552.0000059 magnetization
augmentation part 41.7696358 magnetization
Broyden mixing:
rms(total) = 0.12144E+00 rms(broyden)= 0.12122E+00
rms(prec ) = 0.13685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0933
2.5669 1.7855 0.9953 0.9953 0.9402 0.9402 0.3126 0.2101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49628.61348988
-Hartree energ DENC = -81175.05388820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.07752718
PAW double counting = 81058.76880778 -80680.06756392
entropy T*S EENTRO = 0.09948525
eigenvalues EBANDS = -5337.12485489
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -828.68436497 eV
energy without entropy = -828.78385022 energy(sigma->0) = -828.71752672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3522
total energy-change (2. order) : 0.1009404E-01 (-0.1092541E-01)
number of electron 552.0000057 magnetization
augmentation part 41.7526854 magnetization
Broyden mixing:
rms(total) = 0.82671E-01 rms(broyden)= 0.79305E-01
rms(prec ) = 0.88216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1044
2.5969 2.3283 1.0097 1.0097 0.9081 0.9081 0.6844 0.2472 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49628.61348988
-Hartree energ DENC = -81182.36346552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.14633496
PAW double counting = 80942.84791399 -80564.11876005
entropy T*S EENTRO = 0.10096631
eigenvalues EBANDS = -5329.90338244
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -828.67427093 eV
energy without entropy = -828.77523724 energy(sigma->0) = -828.70792637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3090
total energy-change (2. order) :-0.4435055E-02 (-0.9007748E-03)
number of electron 552.0000058 magnetization
augmentation part 41.7598083 magnetization
Broyden mixing:
rms(total) = 0.19415E-01 rms(broyden)= 0.19219E-01
rms(prec ) = 0.24672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1298
2.6873 2.5362 1.1529 1.1529 1.0208 0.8497 0.8497 0.5555 0.2466 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49628.61348988
-Hartree energ DENC = -81192.11809725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.20936631
PAW double counting = 80783.66112128 -80404.88763775
entropy T*S EENTRO = 0.10379025
eigenvalues EBANDS = -5320.26337064
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -828.67870598 eV
energy without entropy = -828.78249623 energy(sigma->0) = -828.71330273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3108
total energy-change (2. order) :-0.3648023E-02 (-0.4218819E-03)
number of electron 552.0000058 magnetization
augmentation part 41.7630856 magnetization
Broyden mixing:
rms(total) = 0.15107E-01 rms(broyden)= 0.15032E-01
rms(prec ) = 0.19526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1249
2.8961 2.5802 1.2837 0.9181 0.9181 1.0506 1.0108 0.6129 0.6129 0.2454
0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49628.61348988
-Hartree energ DENC = -81200.29725179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.23670044
PAW double counting = 80729.68493029 -80350.88951074
entropy T*S EENTRO = 0.10600853
eigenvalues EBANDS = -5312.13935256
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -828.68235401 eV
energy without entropy = -828.78836254 energy(sigma->0) = -828.71769019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) :-0.2247670E-02 (-0.2833666E-03)
number of electron 552.0000058 magnetization
augmentation part 41.7637959 magnetization
Broyden mixing:
rms(total) = 0.26478E-01 rms(broyden)= 0.26320E-01
rms(prec ) = 0.31614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1636
3.3270 2.5888 1.7931 1.0075 1.0075 0.9799 0.8665 0.8665 0.6486 0.2450
0.2450 0.3881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49628.61348988
-Hartree energ DENC = -81205.45562695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.26601846
PAW double counting = 80717.82116509 -80339.01987161
entropy T*S EENTRO = 0.10846985
eigenvalues EBANDS = -5307.02087834
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -828.68460168 eV
energy without entropy = -828.79307153 energy(sigma->0) = -828.72075829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3099
total energy-change (2. order) :-0.2262693E-02 (-0.3981032E-03)
number of electron 552.0000057 magnetization
augmentation part 41.7588425 magnetization
Broyden mixing:
rms(total) = 0.16548E-01 rms(broyden)= 0.16119E-01
rms(prec ) = 0.19141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1128
3.1178 2.5572 1.6935 1.0422 1.0422 1.0519 0.8152 0.8152 0.7340 0.7340
0.2446 0.2446 0.3735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49628.61348988
-Hartree energ DENC = -81212.48235348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.29821264
PAW double counting = 80736.81386771 -80358.00985883
entropy T*S EENTRO = 0.10921276
eigenvalues EBANDS = -5300.03206699
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -828.68686437 eV
energy without entropy = -828.79607713 energy(sigma->0) = -828.72326862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------