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 13:38:38
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 0.130 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 0.609- 54 1.62 44 1.63 34 1.64 77 1.65
4 0.102 0.394 0.150- 47 1.61 70 1.62 41 1.63 35 1.67
5 0.095 0.379 0.462- 42 1.60 36 1.62 48 1.63 71 1.63
6 0.353 0.368 0.228- 41 1.63 37 1.63 39 1.63 33 1.63
7 0.347 0.342 0.536- 38 1.63 42 1.64 34 1.66 40 1.67
8 0.131 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 0.340 0.588 0.619- 38 1.62 98 1.63 50 1.64 93 1.65
11 0.115 0.893 0.146- 31 1.61 86 1.62 57 1.63 51 1.67
12 0.090 0.873 0.463- 52 1.62 32 1.62 87 1.63 58 1.64
13 0.361 0.869 0.228- 57 1.62 55 1.63 53 1.63 49 1.63
14 0.348 0.839 0.540- 50 1.62 56 1.62 54 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 0.816 0.122 0.617- 65 1.64 46 1.65 75 1.65 85 1.66
18 0.598 0.366 0.148- 78 1.61 72 1.63 39 1.63 66 1.67
19 0.602 0.422 0.461- 40 1.62 79 1.62 67 1.63 73 1.63
20 0.849 0.344 0.229- 70 1.62 72 1.62 64 1.62 68 1.62
21 0.842 0.354 0.536- 71 1.58 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 0.878 0.602 0.305- 68 1.62 90 1.62 60 1.62 80 1.62
24 0.808 0.649 0.648- 96 1.63 91 1.63 81 1.66 61 1.67
25 0.606 0.866 0.147- 62 1.61 55 1.63 88 1.63 82 1.66
26 0.592 0.922 0.463- 83 1.62 63 1.62 56 1.62 89 1.66
27 0.859 0.847 0.226- 86 1.62 88 1.62 80 1.63 84 1.63
28 0.844 0.855 0.545- 89 1.64 81 1.64 87 1.68 85 1.72
29 0.964 0.388 0.652- 97 1.63 69 1.64 61 1.65 46 1.67
30 0.544 0.219 0.645- 77 1.62 94 1.64 95 1.66 75 1.66
31 0.073 0.014 0.103- 99 1.00 11 1.61
32 0.083 0.028 0.438- 12 1.62 1 1.63
33 0.303 0.240 0.268- 2 1.63 6 1.63
34 0.290 0.186 0.553- 3 1.64 7 1.66
35 0.156 0.268 0.107- 100 0.97 4 1.67
36 0.158 0.275 0.415- 1 1.62 5 1.62
37 0.420 0.488 0.268- 9 1.62 6 1.63
38 0.363 0.434 0.594- 10 1.62 7 1.63
39 0.467 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 0.408 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 0.016 0.144 0.336- 16 1.62 1 1.62
46 0.899 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 0.383 0.690 0.566- 14 1.62 10 1.64
51 0.167 0.761 0.107- 102 0.97 11 1.67
52 0.146 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 0.947 0.591- 3 1.62 14 1.63
55 0.478 0.808 0.185- 13 1.63 25 1.63
56 0.441 0.869 0.483- 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 0.279 0.576 0.358- 8 1.63 9 1.63
60 0.030 0.641 0.327- 23 1.62 8 1.62
61 0.912 0.536 0.680- 29 1.65 24 1.67
62 0.560 0.987 0.104- 103 1.00 25 1.61
63 0.577 0.079 0.441- 26 1.62 15 1.63
64 0.819 0.194 0.256- 16 1.62 20 1.62
65 0.786 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 0.881 0.444 0.283- 23 1.62 20 1.62
69 0.931 0.427 0.586- 21 1.61 29 1.64
70 0.977 0.328 0.186- 20 1.62 4 1.62
71 0.948 0.325 0.487- 21 1.58 5 1.63
72 0.718 0.404 0.194- 20 1.62 18 1.63
73 0.708 0.435 0.514- 21 1.61 19 1.63
74 0.760 0.096 0.360- 15 1.62 16 1.62
75 0.667 0.102 0.650- 17 1.65 30 1.66
76 0.510 0.185 0.338- 15 1.62 2 1.62
77 0.394 0.157 0.661- 30 1.62 3 1.65
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 0.828 0.695 0.251- 23 1.62 27 1.63
81 0.843 0.717 0.585- 28 1.64 24 1.66
82 0.656 0.735 0.107- 106 0.97 25 1.66
83 0.650 0.830 0.411- 26 1.62 22 1.62
84 0.891 0.943 0.281- 16 1.62 27 1.63
85 0.888 0.979 0.594- 17 1.66 28 1.72
86 0.987 0.834 0.183- 27 1.62 11 1.62
87 0.938 0.827 0.486- 12 1.63 28 1.68
88 0.728 0.908 0.191- 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 0.668 0.561 0.639- 113 1.36 24 1.63
92 0.522 0.680 0.334- 22 1.62 9 1.62
93 0.444 0.576 0.674- 113 1.40 10 1.65
94 0.576 0.360 0.681- 113 1.39 30 1.64
95 0.533 0.250 0.576- 107 0.99 30 1.66
96 0.796 0.768 0.697- 109 0.97 24 1.63
97 0.120 0.373 0.676- 110 0.98 29 1.63
98 0.192 0.645 0.640- 111 0.98 10 1.63
99 0.105 0.111 0.107- 31 1.00
100 0.201 0.297 0.073- 35 0.97
101 0.098 0.611 0.110- 47 1.00
102 0.212 0.787 0.071- 51 0.97
103 0.594 0.083 0.108- 62 1.00
104 0.691 0.263 0.072- 66 0.97
105 0.594 0.583 0.108- 78 1.00
106 0.696 0.761 0.071- 82 0.97
107 0.614 0.220 0.554- 95 0.99
108 0.082 0.010 0.622- 44 0.98
109 0.734 0.845 0.690- 96 0.97
110 0.153 0.279 0.680- 97 0.98
111 0.149 0.599 0.673- 98 0.98
112 0.438 0.625 0.736- 114 0.96
113 0.565 0.499 0.669- 91 1.36 94 1.39 93 1.40
114 0.495 0.611 0.769- 112 0.96
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.129750110 0.126937050 0.385868060
0.375419260 0.120835600 0.307003800
0.300989620 0.088244460 0.609494910
0.102129320 0.394380520 0.149528550
0.095125160 0.378834620 0.462419450
0.353168580 0.367722520 0.228481740
0.346779650 0.341837610 0.535874010
0.130555420 0.628061510 0.381826190
0.381312100 0.621131500 0.306514310
0.340025700 0.587609400 0.618577350
0.115215980 0.892895200 0.146435560
0.089987270 0.872866730 0.463416190
0.361320010 0.868626250 0.228347080
0.348055330 0.839295800 0.539519000
0.626495400 0.170072460 0.386581990
0.871166240 0.095785380 0.308053430
0.815826020 0.122469010 0.617219140
0.598365900 0.365882830 0.148390610
0.601718960 0.421562250 0.460837810
0.848601610 0.344430810 0.229339440
0.841828640 0.353875430 0.536296840
0.633874100 0.675698290 0.384997990
0.877563690 0.601502160 0.304927490
0.808486370 0.649190100 0.648394830
0.605672490 0.866408440 0.147453000
0.591739150 0.921754460 0.463078280
0.858699200 0.847182430 0.226287830
0.843516540 0.855292550 0.544672430
0.963821730 0.388122560 0.652171840
0.543898120 0.219472880 0.645198300
0.073171940 0.014093860 0.103205690
0.083086510 0.027612580 0.438341990
0.303058130 0.239633820 0.268268030
0.289677230 0.186046870 0.552628470
0.156001830 0.267553100 0.107454880
0.157771570 0.275446710 0.414843030
0.419758150 0.488453230 0.267745450
0.362961670 0.434074760 0.593735610
0.466769900 0.307799940 0.183945360
0.450029120 0.373810550 0.480514650
0.224303160 0.434383870 0.194260360
0.201603530 0.407642530 0.512828560
0.268927700 0.069134310 0.356153780
0.153121620 0.065232640 0.640276560
0.015601250 0.143575270 0.335985840
0.899393400 0.229705030 0.658969560
0.052376320 0.519212440 0.109568900
0.072487730 0.525968390 0.431126490
0.309911010 0.741033010 0.268091570
0.383431140 0.689778930 0.566204560
0.167390000 0.761494410 0.106513420
0.145632990 0.777166700 0.411984560
0.423342540 0.991124540 0.268159130
0.378350500 0.947323530 0.591053780
0.478187620 0.808279820 0.185452960
0.441428830 0.869118250 0.483497360
0.235108820 0.933859580 0.192031020
0.188861010 0.859775550 0.519653730
0.278671530 0.576247050 0.358281260
0.030317880 0.641184840 0.326845180
0.912376920 0.535665280 0.679588320
0.559561090 0.986692540 0.104374380
0.577138410 0.079139760 0.441360920
0.819026460 0.193795710 0.256349920
0.785901640 0.203169460 0.557020890
0.652088060 0.235705470 0.108137500
0.660405260 0.323572540 0.410072180
0.880673280 0.443769690 0.283419200
0.930933620 0.426620350 0.585628830
0.976712390 0.328203320 0.185755980
0.948051810 0.325376750 0.486986350
0.717861350 0.404192990 0.194410080
0.708215200 0.434902610 0.514457090
0.760398280 0.096385170 0.359689810
0.667418830 0.102248250 0.650132050
0.509854260 0.184840450 0.337783550
0.394165070 0.156884280 0.661159870
0.555793500 0.487885590 0.105581670
0.589462320 0.577910200 0.437930820
0.827751170 0.694574350 0.251290970
0.842633660 0.717359830 0.584938980
0.656203950 0.734753150 0.107373650
0.650036980 0.829608130 0.410793360
0.891161660 0.943497430 0.281435630
0.887682820 0.978798040 0.593792690
0.986700140 0.833505450 0.182728600
0.938247800 0.827484880 0.485870130
0.728368250 0.908422280 0.191495760
0.695047930 0.905610940 0.519166120
0.777813990 0.620910270 0.359639460
0.668125620 0.560693720 0.638691620
0.521779590 0.680330880 0.334078910
0.444197250 0.575719530 0.674040040
0.575866070 0.359507120 0.681493390
0.533018310 0.250207000 0.575510980
0.795553470 0.768398130 0.696887990
0.119768670 0.373428680 0.676296620
0.191755810 0.645460820 0.640249110
0.104750210 0.110950510 0.107314170
0.201323250 0.296705990 0.072593580
0.097538410 0.610989670 0.109609130
0.211637200 0.787016140 0.070912230
0.593954940 0.082821290 0.108091480
0.690698400 0.262954300 0.071634450
0.594225250 0.582523590 0.108363490
0.696187110 0.760688360 0.070957760
0.614254960 0.220122530 0.553810810
0.081795000 0.010002590 0.621990760
0.733971940 0.844916020 0.690473440
0.152867590 0.279250260 0.679788320
0.148813490 0.598933970 0.672528350
0.438248840 0.624935260 0.735671960
0.565401830 0.498828800 0.668804460
0.495197550 0.610957570 0.768851910
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)
0.12975011 0.12693705 0.38586806
0.37541926 0.12083560 0.30700380
0.30098962 0.08824446 0.60949491
0.10212932 0.39438052 0.14952855
0.09512516 0.37883462 0.46241945
0.35316858 0.36772252 0.22848174
0.34677965 0.34183761 0.53587401
0.13055542 0.62806151 0.38182619
0.38131210 0.62113150 0.30651431
0.34002570 0.58760940 0.61857735
0.11521598 0.89289520 0.14643556
0.08998727 0.87286673 0.46341619
0.36132001 0.86862625 0.22834708
0.34805533 0.83929580 0.53951900
0.62649540 0.17007246 0.38658199
0.87116624 0.09578538 0.30805343
0.81582602 0.12246901 0.61721914
0.59836590 0.36588283 0.14839061
0.60171896 0.42156225 0.46083781
0.84860161 0.34443081 0.22933944
0.84182864 0.35387543 0.53629684
0.63387410 0.67569829 0.38499799
0.87756369 0.60150216 0.30492749
0.80848637 0.64919010 0.64839483
0.60567249 0.86640844 0.14745300
0.59173915 0.92175446 0.46307828
0.85869920 0.84718243 0.22628783
0.84351654 0.85529255 0.54467243
0.96382173 0.38812256 0.65217184
0.54389812 0.21947288 0.64519830
0.07317194 0.01409386 0.10320569
0.08308651 0.02761258 0.43834199
0.30305813 0.23963382 0.26826803
0.28967723 0.18604687 0.55262847
0.15600183 0.26755310 0.10745488
0.15777157 0.27544671 0.41484303
0.41975815 0.48845323 0.26774545
0.36296167 0.43407476 0.59373561
0.46676990 0.30779994 0.18394536
0.45002912 0.37381055 0.48051465
0.22430316 0.43438387 0.19426036
0.20160353 0.40764253 0.51282856
0.26892770 0.06913431 0.35615378
0.15312162 0.06523264 0.64027656
0.01560125 0.14357527 0.33598584
0.89939340 0.22970503 0.65896956
0.05237632 0.51921244 0.10956890
0.07248773 0.52596839 0.43112649
0.30991101 0.74103301 0.26809157
0.38343114 0.68977893 0.56620456
0.16739000 0.76149441 0.10651342
0.14563299 0.77716670 0.41198456
0.42334254 0.99112454 0.26815913
0.37835050 0.94732353 0.59105378
0.47818762 0.80827982 0.18545296
0.44142883 0.86911825 0.48349736
0.23510882 0.93385958 0.19203102
0.18886101 0.85977555 0.51965373
0.27867153 0.57624705 0.35828126
0.03031788 0.64118484 0.32684518
0.91237692 0.53566528 0.67958832
0.55956109 0.98669254 0.10437438
0.57713841 0.07913976 0.44136092
0.81902646 0.19379571 0.25634992
0.78590164 0.20316946 0.55702089
0.65208806 0.23570547 0.10813750
0.66040526 0.32357254 0.41007218
0.88067328 0.44376969 0.28341920
0.93093362 0.42662035 0.58562883
0.97671239 0.32820332 0.18575598
0.94805181 0.32537675 0.48698635
0.71786135 0.40419299 0.19441008
0.70821520 0.43490261 0.51445709
0.76039828 0.09638517 0.35968981
0.66741883 0.10224825 0.65013205
0.50985426 0.18484045 0.33778355
0.39416507 0.15688428 0.66115987
0.55579350 0.48788559 0.10558167
0.58946232 0.57791020 0.43793082
0.82775117 0.69457435 0.25129097
0.84263366 0.71735983 0.58493898
0.65620395 0.73475315 0.10737365
0.65003698 0.82960813 0.41079336
0.89116166 0.94349743 0.28143563
0.88768282 0.97879804 0.59379269
0.98670014 0.83350545 0.18272860
0.93824780 0.82748488 0.48587013
0.72836825 0.90842228 0.19149576
0.69504793 0.90561094 0.51916612
0.77781399 0.62091027 0.35963946
0.66812562 0.56069372 0.63869162
0.52177959 0.68033088 0.33407891
0.44419725 0.57571953 0.67404004
0.57586607 0.35950712 0.68149339
0.53301831 0.25020700 0.57551098
0.79555347 0.76839813 0.69688799
0.11976867 0.37342868 0.67629662
0.19175581 0.64546082 0.64024911
0.10475021 0.11095051 0.10731417
0.20132325 0.29670599 0.07259358
0.09753841 0.61098967 0.10960913
0.21163720 0.78701614 0.07091223
0.59395494 0.08282129 0.10809148
0.69069840 0.26295430 0.07163445
0.59422525 0.58252359 0.10836349
0.69618711 0.76068836 0.07095776
0.61425496 0.22012253 0.55381081
0.08179500 0.01000259 0.62199076
0.73397194 0.84491602 0.69047344
0.15286759 0.27925026 0.67978832
0.14881349 0.59893397 0.67252835
0.43824884 0.62493526 0.73567196
0.56540183 0.49882880 0.66880446
0.49519755 0.61095757 0.76885191
position of ions in cartesian coordinates (Angst):
1.26432659 1.23691524 9.03999343
3.65820540 1.17746075 7.19238679
2.93293917 0.85988226 14.27905171
0.99518078 3.84296999 3.50310702
0.92693000 3.69148576 10.83341490
3.44138766 3.58320591 5.35279709
3.37913188 3.33097506 12.55428483
1.27217379 6.12003233 8.94530179
3.71562712 6.05250410 7.18091917
3.31331923 5.72585403 14.49183221
1.12270138 8.70065656 3.43064544
0.87686475 8.50549273 10.85676621
3.52081780 8.46417214 5.34964232
3.39156251 8.17836685 12.63967849
6.10477166 1.65724047 9.05671916
8.48892262 0.93336339 7.21697718
7.94966980 1.19337722 14.46001250
5.83066881 3.56527938 3.47644773
5.86334210 4.10783746 10.79636074
8.26904564 3.35624403 5.37289101
8.20304765 3.44827543 12.56419075
6.17667207 6.58422036 9.01960971
8.55126142 5.86122953 7.14374366
7.87814990 6.32591608 15.19038659
5.90186656 8.44256109 3.45448170
5.76609563 8.98187042 10.84884976
8.36743979 8.25521670 5.30139887
8.21949509 8.33424430 12.76041139
9.39178736 3.78199042 15.27887317
5.29991733 2.13861397 15.11549931
0.71301080 0.13733508 2.41786988
0.80962154 0.26906582 10.26933587
2.95309540 2.33506862 6.28489756
2.82270763 1.81290024 12.94680295
1.52013175 2.60712302 2.51741854
1.53737666 2.68404089 9.71880976
4.09025774 4.75964458 6.27265472
3.53681466 4.22976337 13.90984788
4.54835527 2.99930111 4.30941303
4.38522775 3.64252962 11.25734346
2.18568177 4.23277543 4.55106955
1.96448931 3.97219926 12.01438340
2.62051757 0.67366684 8.34385679
1.49206606 0.63564772 15.00019436
0.15202357 1.39904337 7.87136874
8.76397710 2.23831932 15.43812798
0.51037162 5.05937216 2.56694513
0.70634364 5.12520430 10.10029345
3.01987205 7.22086278 6.28076351
3.73627573 6.72142662 13.26485925
1.63110172 7.42024521 2.49536232
1.41909446 7.57296102 9.65184244
4.12518518 9.65783468 6.28234629
3.68676834 9.23102362 13.84701882
4.65961319 7.87613722 4.34473260
4.30142378 8.46896635 11.32722143
2.29097558 9.09982658 4.49884129
1.84032212 8.37792809 12.17428130
2.71546456 5.61513565 8.39369871
0.29542712 6.24791026 7.65722429
8.89049267 5.21969390 15.92117769
5.45254232 9.61464785 2.44524957
5.62382135 0.77116315 10.34006240
7.98085591 1.88840741 6.00568389
7.65807707 1.97974823 13.04970716
6.35415472 2.29678953 2.53341075
6.43520018 3.15299437 9.60703981
8.58156226 4.32423387 6.63985432
9.07131509 4.15712521 13.71992483
9.51739808 3.19811818 4.35183166
9.23812021 3.17057517 11.40896037
6.99507071 3.93858584 4.55457714
6.90107554 4.23783020 12.05253608
7.40956417 0.93920794 8.42669777
6.50354265 0.99633967 15.23108563
4.96818306 1.80114449 7.91348492
3.84087057 1.52873063 15.48944186
5.41582972 4.75411331 2.47353358
5.74390947 5.63134192 10.25970311
8.06587228 6.76815473 5.88716443
8.21089203 6.99018374 13.70376324
6.39426127 7.15966981 2.51551551
6.33416834 8.08396709 9.62393538
8.68376439 9.19374088 6.59338388
8.64986546 9.53772132 13.91118513
9.61472191 8.12194383 4.28090717
9.14258680 8.06327747 11.38280993
7.09745331 8.85195739 4.48630139
6.77276945 8.82456279 12.16285773
7.57926842 6.05034836 8.42551818
6.51042984 5.46357903 14.96306289
5.08438729 6.62936180 7.82669380
4.32840015 5.60999533 15.79119436
5.61142326 3.50315242 15.96580906
5.19390098 2.43809707 13.48288708
7.75212759 7.48751727 16.32646883
1.16706425 3.63880856 15.84406080
1.86852997 6.28957678 14.99955127
1.02071957 1.08113727 2.51412203
1.96175817 2.89119811 1.70069916
0.95044548 5.95367886 2.56788762
2.06226060 7.66893711 1.66130903
5.78768700 0.80703715 2.53233260
6.73038623 2.56231084 1.67822897
5.79032099 5.67629627 2.53870517
6.78386998 7.41239080 1.66237569
5.98549689 2.14494437 12.97450244
0.79703665 0.09746844 14.57180049
7.15205745 8.23313207 16.17619080
1.48959071 2.72110389 15.92586323
1.45008627 5.83620426 15.75577897
4.27043694 6.08956915 17.23508726
5.50945636 4.86074745 15.66853687
4.82536339 5.95336607 18.01241651
--------------------------------------------------------------------------------------------------------
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 434981. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 11805. 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 1344
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 : 2895
total energy-change (2. order) : 0.4200683E+04 (-0.2353759E+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 = 49441.72098803
-Hartree energ DENC = -79252.74816723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.55894698
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.01493865
eigenvalues EBANDS = -1963.98498206
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4200.68265733 eV
energy without entropy = 4200.66771868 energy(sigma->0) = 4200.67767778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) :-0.4611046E+04 (-0.4525091E+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 = 49441.72098803
-Hartree energ DENC = -79252.74816723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.55894698
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.02347676
eigenvalues EBANDS = -6575.03953047
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.36335297 eV
energy without entropy = -410.38682973 energy(sigma->0) = -410.37117855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3117
total energy-change (2. order) :-0.5121960E+03 (-0.5099025E+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 = 49441.72098803
-Hartree energ DENC = -79252.74816723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.55894698
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.12831435
eigenvalues EBANDS = -7087.34032965
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -922.55931455 eV
energy without entropy = -922.68762890 energy(sigma->0) = -922.60208600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3153
total energy-change (2. order) :-0.1230947E+02 (-0.1226631E+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 = 49441.72098803
-Hartree energ DENC = -79252.74816723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.55894698
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.13601559
eigenvalues EBANDS = -7099.65750546
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -934.86878912 eV
energy without entropy = -935.00480471 energy(sigma->0) = -934.91412765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3162
total energy-change (2. order) :-0.3881958E+00 (-0.3876623E+00)
number of electron 551.9999744 magnetization
augmentation part 51.7720916 magnetization
Broyden mixing:
rms(total) = 0.80121E+01 rms(broyden)= 0.80065E+01
rms(prec ) = 0.83191E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49441.72098803
-Hartree energ DENC = -79252.74816723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.55894698
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.13503715
eigenvalues EBANDS = -7100.04472281
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -935.25698491 eV
energy without entropy = -935.39202207 energy(sigma->0) = -935.30199730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3054
total energy-change (2. order) : 0.1048676E+03 (-0.4559059E+02)
number of electron 551.9999787 magnetization
augmentation part 42.3501259 magnetization
Broyden mixing:
rms(total) = 0.36927E+01 rms(broyden)= 0.36904E+01
rms(prec ) = 0.37250E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1358
1.1358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49441.72098803
-Hartree energ DENC = -80528.52662895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.62974052
PAW double counting = 45260.36330154 -44881.73682440
entropy T*S EENTRO = 0.05537181
eigenvalues EBANDS = -5777.89799728
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -830.38941679 eV
energy without entropy = -830.44478860 energy(sigma->0) = -830.40787406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3468
total energy-change (2. order) : 0.4067678E+00 (-0.1440025E+01)
number of electron 551.9999790 magnetization
augmentation part 41.6867243 magnetization
Broyden mixing:
rms(total) = 0.14556E+01 rms(broyden)= 0.14554E+01
rms(prec ) = 0.14829E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2915
1.2533 1.3298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49441.72098803
-Hartree energ DENC = -80734.22969624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.53204346
PAW double counting = 64364.15207727 -63985.14407559
entropy T*S EENTRO = 0.05961416
eigenvalues EBANDS = -5583.07623200
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.98264897 eV
energy without entropy = -830.04226312 energy(sigma->0) = -830.00252035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3189
total energy-change (2. order) : 0.2922499E+00 (-0.1447038E+00)
number of electron 551.9999787 magnetization
augmentation part 41.9040811 magnetization
Broyden mixing:
rms(total) = 0.57737E+00 rms(broyden)= 0.57727E+00
rms(prec ) = 0.59595E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5025
1.0835 1.0835 2.3405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49441.72098803
-Hartree energ DENC = -80833.15284004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1805.47507690
PAW double counting = 74611.20746689 -74232.21335053
entropy T*S EENTRO = 0.07265505
eigenvalues EBANDS = -5487.80302732
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.69039907 eV
energy without entropy = -829.76305412 energy(sigma->0) = -829.71461742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.6500520E-02 (-0.1667968E+00)
number of electron 551.9999790 magnetization
augmentation part 41.8142449 magnetization
Broyden mixing:
rms(total) = 0.16359E+00 rms(broyden)= 0.16327E+00
rms(prec ) = 0.17677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3634
2.4967 1.1214 1.1214 0.7143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49441.72098803
-Hartree energ DENC = -80945.27429707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.55685664
PAW double counting = 81184.02121372 -80805.54319486
entropy T*S EENTRO = 0.05506069
eigenvalues EBANDS = -5380.23615867
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.69689959 eV
energy without entropy = -829.75196027 energy(sigma->0) = -829.71525315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3513
total energy-change (2. order) : 0.2937940E-01 (-0.2613014E-01)
number of electron 551.9999788 magnetization
augmentation part 41.7927910 magnetization
Broyden mixing:
rms(total) = 0.10633E+00 rms(broyden)= 0.10615E+00
rms(prec ) = 0.11622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2595
2.5290 1.1640 1.1378 0.7333 0.7333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49441.72098803
-Hartree energ DENC = -80968.52130553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.38948409
PAW double counting = 81685.38916412 -81306.91607449
entropy T*S EENTRO = 0.05414405
eigenvalues EBANDS = -5357.78655240
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.66752019 eV
energy without entropy = -829.72166424 energy(sigma->0) = -829.68556820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3162
total energy-change (2. order) : 0.8585793E-02 (-0.1280184E-01)
number of electron 551.9999788 magnetization
augmentation part 41.7906641 magnetization
Broyden mixing:
rms(total) = 0.75836E-01 rms(broyden)= 0.75633E-01
rms(prec ) = 0.86727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2094
2.5380 1.4185 1.0397 0.8791 0.8791 0.5022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49441.72098803
-Hartree energ DENC = -80978.89665135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.56492227
PAW double counting = 81556.98338398 -81178.46564775
entropy T*S EENTRO = 0.06679936
eigenvalues EBANDS = -5347.63536087
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.65893439 eV
energy without entropy = -829.72573375 energy(sigma->0) = -829.68120085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3648
total energy-change (2. order) : 0.4312829E-02 (-0.9136832E-02)
number of electron 551.9999789 magnetization
augmentation part 41.7932253 magnetization
Broyden mixing:
rms(total) = 0.63843E-01 rms(broyden)= 0.63525E-01
rms(prec ) = 0.75239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1248
2.5551 1.4602 1.0497 0.9383 0.9383 0.5430 0.3889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49441.72098803
-Hartree energ DENC = -80985.99757341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.67424067
PAW double counting = 81340.64933600 -80962.08036969
entropy T*S EENTRO = 0.07727184
eigenvalues EBANDS = -5340.70114695
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.65462156 eV
energy without entropy = -829.73189340 energy(sigma->0) = -829.68037884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3315
total energy-change (2. order) : 0.3649543E-02 (-0.4659497E-02)
number of electron 551.9999787 magnetization
augmentation part 41.7929911 magnetization
Broyden mixing:
rms(total) = 0.35620E-01 rms(broyden)= 0.35292E-01
rms(prec ) = 0.43441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1252
2.5482 1.7305 0.9800 0.9800 0.9803 0.9803 0.4683 0.3342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49441.72098803
-Hartree energ DENC = -80992.76578337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.73920679
PAW double counting = 81260.99727108 -80882.40635120
entropy T*S EENTRO = 0.07721651
eigenvalues EBANDS = -5334.01615181
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.65097202 eV
energy without entropy = -829.72818853 energy(sigma->0) = -829.67671086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3045
total energy-change (2. order) : 0.2278872E-04 (-0.7820501E-03)
number of electron 551.9999788 magnetization
augmentation part 41.7934818 magnetization
Broyden mixing:
rms(total) = 0.21554E-01 rms(broyden)= 0.21484E-01
rms(prec ) = 0.29169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1425
2.5443 1.8842 1.1668 1.1668 1.0127 1.0127 0.6822 0.4943 0.3184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49441.72098803
-Hartree energ DENC = -81000.40757432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.81028701
PAW double counting = 81119.15622657 -80740.53124215
entropy T*S EENTRO = 0.07886654
eigenvalues EBANDS = -5326.48113284
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.65094923 eV
energy without entropy = -829.72981577 energy(sigma->0) = -829.67723808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3441
total energy-change (2. order) :-0.1613839E-02 (-0.1023902E-02)
number of electron 551.9999787 magnetization
augmentation part 41.7928275 magnetization
Broyden mixing:
rms(total) = 0.21948E-01 rms(broyden)= 0.21848E-01
rms(prec ) = 0.28256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1401
2.5348 2.4388 1.0286 1.0286 1.1137 1.1137 0.9311 0.4527 0.4527 0.3068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49441.72098803
-Hartree energ DENC = -81008.75908870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.87098225
PAW double counting = 81042.62700706 -80663.97964434
entropy T*S EENTRO = 0.08043812
eigenvalues EBANDS = -5318.21587743
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.65256307 eV
energy without entropy = -829.73300119 energy(sigma->0) = -829.67937578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3162
total energy-change (2. order) :-0.1012326E-02 (-0.6704930E-03)
number of electron 551.9999788 magnetization
augmentation part 41.7929555 magnetization
Broyden mixing:
rms(total) = 0.99380E-02 rms(broyden)= 0.98285E-02
rms(prec ) = 0.15290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1485
2.5976 2.4913 1.1025 1.1025 1.1464 1.1464 0.9282 0.9282 0.4403 0.4403
0.3092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49441.72098803
-Hartree energ DENC = -81016.75734199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.92529667
PAW double counting = 80967.81710438 -80589.14633430
entropy T*S EENTRO = 0.08269241
eigenvalues EBANDS = -5310.29861255
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.65357540 eV
energy without entropy = -829.73626781 energy(sigma->0) = -829.68113953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3081
total energy-change (2. order) :-0.2182738E-02 (-0.2216355E-03)
number of electron 551.9999788 magnetization
augmentation part 41.7940809 magnetization
Broyden mixing:
rms(total) = 0.11025E-01 rms(broyden)= 0.11002E-01
rms(prec ) = 0.14926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2125
3.0869 2.6005 1.5168 1.1988 1.1988 1.1067 0.9014 0.9014 0.8283 0.4507
0.4507 0.3096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49441.72098803
-Hartree energ DENC = -81022.94159855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.94903158
PAW double counting = 80969.75822976 -80591.08019296
entropy T*S EENTRO = 0.08527238
eigenvalues EBANDS = -5304.15012031
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.65575813 eV
energy without entropy = -829.74103051 energy(sigma->0) = -829.68418226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3504
total energy-change (2. order) :-0.3673780E-02 (-0.3314190E-03)
number of electron 551.9999788 magnetization
augmentation part 41.7929654 magnetization
Broyden mixing:
rms(total) = 0.83753E-02 rms(broyden)= 0.82885E-02
rms(prec ) = 0.10397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2320
3.5264 2.5724 1.7148 1.2677 1.2677 1.0202 1.0202 0.8763 0.8763 0.6566
0.4539 0.4539 0.3099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49441.72098803
-Hartree energ DENC = -81033.22008555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.98947913
PAW double counting = 80973.61775624 -80594.93375316
entropy T*S EENTRO = 0.08952413
eigenvalues EBANDS = -5293.92597268
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.65943191 eV
energy without entropy = -829.74895604 energy(sigma->0) = -829.68927329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------