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 13:38:46
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 1.65
4 0.102 0.395 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 1.66 34 1.66 40 1.67 95 2.21
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 0.335 0.588 0.617- 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 0.814 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 0.633 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 0.227- 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 1.63 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 0.269- 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 1.66
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 0.435 0.195- 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- 10 1.63 14 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 0.359- 8 1.63 9 1.63
60 0.030 0.641 0.327- 23 1.62 8 1.62
61 0.914 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 0.326 0.487- 21 1.57 5 1.63
72 0.717 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 0.097 0.360- 15 1.62 16 1.62
75 0.666 0.103 0.650- 17 1.65 30 1.67
76 0.509 0.185 0.338- 15 1.62 2 1.62
77 0.393 0.157 0.661- 30 1.63 3 1.65
78 0.555 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 0.252- 23 1.62 27 1.63
81 0.840 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 0.777 0.621 0.360- 22 1.61 23 1.62
91 0.665 0.562 0.642- 113 1.42 24 1.64
92 0.521 0.680 0.334- 22 1.62 9 1.62
93 0.433 0.582 0.677- 112 1.02 113 1.57 10 1.70
94 0.575 0.359 0.683- 113 1.42 30 1.63
95 0.532 0.252 0.576- 107 0.99 30 1.67 7 2.21
96 0.801 0.771 0.697- 109 0.97 24 1.63
97 0.119 0.373 0.676- 110 0.98 29 1.63
98 0.188 0.647 0.639- 111 0.97 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 0.011 0.622- 44 0.98
109 0.742 0.850 0.690- 96 0.97
110 0.153 0.279 0.679- 97 0.98
111 0.141 0.601 0.670- 98 0.97
112 0.428 0.628 0.716- 93 1.02
113 0.573 0.504 0.682- 91 1.42 94 1.42 93 1.57 114 1.82
114 0.559 0.573 0.754- 113 1.82
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)
0.129360010 0.127070950 0.386136780
0.375029160 0.120969500 0.307272520
0.300612990 0.088007990 0.609542930
0.101739220 0.394514420 0.149797270
0.094735060 0.378968520 0.462688170
0.352778480 0.367856420 0.228750460
0.346648430 0.340781240 0.536140840
0.130165320 0.628195410 0.382094910
0.380922000 0.621265400 0.306783030
0.335031430 0.587864940 0.617421570
0.114825880 0.893029100 0.146704280
0.089597170 0.873000630 0.463684910
0.360929910 0.868760150 0.228615800
0.347699640 0.839490720 0.539670110
0.626105300 0.170206360 0.386850710
0.870776140 0.095919280 0.308322150
0.814484380 0.122670840 0.617161140
0.597975800 0.366016730 0.148659330
0.601328860 0.421696150 0.461106530
0.848211510 0.344564710 0.229608160
0.841151340 0.353900670 0.536395970
0.633484000 0.675832190 0.385266710
0.877173590 0.601636060 0.305196210
0.807741960 0.650002980 0.649279610
0.605282390 0.866542340 0.147721720
0.591349050 0.921888360 0.463347000
0.858309100 0.847316330 0.226556550
0.842807140 0.855011640 0.544962190
0.962924490 0.387929480 0.652232830
0.543017340 0.221325240 0.645651150
0.072781840 0.014227760 0.103474410
0.082696410 0.027746480 0.438610710
0.302668030 0.239767720 0.268536750
0.289785090 0.185144060 0.552664060
0.155611730 0.267687000 0.107723600
0.157381470 0.275580610 0.415111750
0.419368050 0.488587130 0.268014170
0.362011580 0.434356800 0.594791900
0.466379800 0.307933840 0.184214080
0.449639020 0.373944450 0.480783370
0.223913060 0.434517770 0.194529080
0.201800980 0.407102270 0.513059070
0.268537600 0.069268210 0.356422500
0.152609410 0.065016160 0.640327910
0.015211150 0.143709170 0.336254560
0.898257870 0.229716030 0.658972610
0.051986220 0.519346340 0.109837620
0.072097630 0.526102290 0.431395210
0.309520910 0.741166910 0.268360290
0.383548660 0.689162450 0.566041320
0.166999900 0.761628310 0.106782140
0.145242890 0.777300600 0.412253280
0.422952440 0.991258440 0.268427850
0.377740110 0.946247310 0.591488360
0.477797520 0.808413720 0.185721680
0.441038730 0.869252150 0.483766080
0.234718720 0.933993480 0.192299740
0.188565000 0.859660480 0.519859740
0.278281430 0.576380950 0.358549980
0.029927780 0.641318740 0.327113900
0.913713490 0.536299090 0.679525410
0.559170990 0.986826440 0.104643100
0.576748310 0.079273660 0.441629640
0.818636360 0.193929610 0.256618640
0.784766040 0.203220440 0.556907340
0.651697960 0.235839370 0.108406220
0.660015160 0.323706440 0.410340900
0.880283180 0.443903590 0.283687920
0.929976580 0.426620280 0.585737530
0.976322290 0.328337220 0.186024700
0.947661710 0.325510650 0.487255070
0.717471250 0.404326890 0.194678800
0.707801060 0.435404540 0.514607540
0.760008180 0.096519070 0.359958530
0.665990590 0.102665780 0.649853860
0.509464160 0.184974350 0.338052270
0.393407780 0.157010770 0.661208020
0.555403400 0.488019490 0.105850390
0.589072220 0.578044100 0.438199540
0.827361070 0.694708250 0.251559690
0.840440950 0.717039810 0.585127410
0.655813850 0.734887050 0.107642370
0.649646880 0.829742030 0.411062080
0.890771560 0.943631330 0.281704350
0.886848370 0.978894030 0.593916730
0.986310040 0.833639350 0.182997320
0.937857700 0.827618780 0.486138850
0.727978150 0.908556180 0.191764480
0.694561300 0.905816960 0.519308670
0.777423890 0.621044170 0.359908180
0.664925620 0.562381660 0.641851960
0.521389490 0.680464780 0.334347630
0.432857210 0.582494990 0.677329780
0.574561540 0.358856270 0.682947090
0.531885720 0.252131240 0.575785780
0.801344620 0.771336790 0.697030400
0.119287760 0.372996250 0.676071590
0.188132220 0.647187310 0.638517970
0.104360110 0.111084410 0.107582890
0.200933150 0.296839890 0.072862300
0.097148310 0.611123570 0.109877850
0.211247100 0.787150040 0.071180950
0.593564840 0.082955190 0.108360200
0.690308300 0.263088200 0.071903170
0.593835150 0.582657490 0.108632210
0.695797010 0.760822260 0.071226480
0.612735990 0.221249050 0.554036430
0.080865120 0.010594520 0.621899970
0.742284530 0.849557200 0.690199860
0.152557090 0.278693790 0.679032020
0.140836130 0.600537570 0.669630130
0.427879920 0.627738530 0.716463860
0.572922850 0.504292410 0.681900860
0.558869060 0.573383810 0.753700320
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)
0.12936001 0.12707095 0.38613678
0.37502916 0.12096950 0.30727252
0.30061299 0.08800799 0.60954293
0.10173922 0.39451442 0.14979727
0.09473506 0.37896852 0.46268817
0.35277848 0.36785642 0.22875046
0.34664843 0.34078124 0.53614084
0.13016532 0.62819541 0.38209491
0.38092200 0.62126540 0.30678303
0.33503143 0.58786494 0.61742157
0.11482588 0.89302910 0.14670428
0.08959717 0.87300063 0.46368491
0.36092991 0.86876015 0.22861580
0.34769964 0.83949072 0.53967011
0.62610530 0.17020636 0.38685071
0.87077614 0.09591928 0.30832215
0.81448438 0.12267084 0.61716114
0.59797580 0.36601673 0.14865933
0.60132886 0.42169615 0.46110653
0.84821151 0.34456471 0.22960816
0.84115134 0.35390067 0.53639597
0.63348400 0.67583219 0.38526671
0.87717359 0.60163606 0.30519621
0.80774196 0.65000298 0.64927961
0.60528239 0.86654234 0.14772172
0.59134905 0.92188836 0.46334700
0.85830910 0.84731633 0.22655655
0.84280714 0.85501164 0.54496219
0.96292449 0.38792948 0.65223283
0.54301734 0.22132524 0.64565115
0.07278184 0.01422776 0.10347441
0.08269641 0.02774648 0.43861071
0.30266803 0.23976772 0.26853675
0.28978509 0.18514406 0.55266406
0.15561173 0.26768700 0.10772360
0.15738147 0.27558061 0.41511175
0.41936805 0.48858713 0.26801417
0.36201158 0.43435680 0.59479190
0.46637980 0.30793384 0.18421408
0.44963902 0.37394445 0.48078337
0.22391306 0.43451777 0.19452908
0.20180098 0.40710227 0.51305907
0.26853760 0.06926821 0.35642250
0.15260941 0.06501616 0.64032791
0.01521115 0.14370917 0.33625456
0.89825787 0.22971603 0.65897261
0.05198622 0.51934634 0.10983762
0.07209763 0.52610229 0.43139521
0.30952091 0.74116691 0.26836029
0.38354866 0.68916245 0.56604132
0.16699990 0.76162831 0.10678214
0.14524289 0.77730060 0.41225328
0.42295244 0.99125844 0.26842785
0.37774011 0.94624731 0.59148836
0.47779752 0.80841372 0.18572168
0.44103873 0.86925215 0.48376608
0.23471872 0.93399348 0.19229974
0.18856500 0.85966048 0.51985974
0.27828143 0.57638095 0.35854998
0.02992778 0.64131874 0.32711390
0.91371349 0.53629909 0.67952541
0.55917099 0.98682644 0.10464310
0.57674831 0.07927366 0.44162964
0.81863636 0.19392961 0.25661864
0.78476604 0.20322044 0.55690734
0.65169796 0.23583937 0.10840622
0.66001516 0.32370644 0.41034090
0.88028318 0.44390359 0.28368792
0.92997658 0.42662028 0.58573753
0.97632229 0.32833722 0.18602470
0.94766171 0.32551065 0.48725507
0.71747125 0.40432689 0.19467880
0.70780106 0.43540454 0.51460754
0.76000818 0.09651907 0.35995853
0.66599059 0.10266578 0.64985386
0.50946416 0.18497435 0.33805227
0.39340778 0.15701077 0.66120802
0.55540340 0.48801949 0.10585039
0.58907222 0.57804410 0.43819954
0.82736107 0.69470825 0.25155969
0.84044095 0.71703981 0.58512741
0.65581385 0.73488705 0.10764237
0.64964688 0.82974203 0.41106208
0.89077156 0.94363133 0.28170435
0.88684837 0.97889403 0.59391673
0.98631004 0.83363935 0.18299732
0.93785770 0.82761878 0.48613885
0.72797815 0.90855618 0.19176448
0.69456130 0.90581696 0.51930867
0.77742389 0.62104417 0.35990818
0.66492562 0.56238166 0.64185196
0.52138949 0.68046478 0.33434763
0.43285721 0.58249499 0.67732978
0.57456154 0.35885627 0.68294709
0.53188572 0.25213124 0.57578578
0.80134462 0.77133679 0.69703040
0.11928776 0.37299625 0.67607159
0.18813222 0.64718731 0.63851797
0.10436011 0.11108441 0.10758289
0.20093315 0.29683989 0.07286230
0.09714831 0.61112357 0.10987785
0.21124710 0.78715004 0.07118095
0.59356484 0.08295519 0.10836020
0.69030830 0.26308820 0.07190317
0.59383515 0.58265749 0.10863221
0.69579701 0.76082226 0.07122648
0.61273599 0.22124905 0.55403643
0.08086512 0.01059452 0.62189997
0.74228453 0.84955720 0.69019986
0.15255709 0.27869379 0.67903202
0.14083613 0.60053757 0.66963013
0.42787992 0.62773853 0.71646386
0.57292285 0.50429241 0.68190086
0.55886906 0.57338381 0.75370032
position of ions in cartesian coordinates (Angst):
1.26052533 1.23822000 9.04628892
3.65440414 1.17876552 7.19868227
2.92926917 0.85757802 14.28017671
0.99137952 3.84427475 3.50940251
0.92312874 3.69279053 10.83971039
3.43758640 3.58451067 5.35909258
3.37785323 3.32068145 12.56053603
1.26837253 6.12133710 8.95159728
3.71182586 6.05380886 7.18721466
3.26465346 5.72834409 14.46475497
1.11890012 8.70196132 3.43694093
0.87306350 8.50679750 10.86306169
3.51701654 8.46547690 5.35593781
3.38809656 8.18026621 12.64321864
6.10097040 1.65854524 9.06301464
8.48512136 0.93466816 7.22327267
7.93659643 1.19534392 14.45865370
5.82686755 3.56658414 3.48274321
5.85954084 4.10914223 10.80265623
8.26524438 3.35754879 5.37918650
8.19644783 3.44852138 12.56651314
6.17287081 6.58552513 9.02590520
8.54746016 5.86253429 7.15003915
7.87089614 6.33383704 15.21111493
5.89806530 8.44386585 3.46077719
5.76229437 8.98317518 10.85514524
8.36363853 8.25652146 5.30769436
8.21258247 8.33150702 12.76719980
9.38304437 3.78010899 15.28030203
5.29133473 2.15666396 15.12610853
0.70920954 0.13863985 2.42416537
0.80582028 0.27037058 10.27563136
2.94929414 2.33637339 6.29119305
2.82375865 1.80410297 12.94763675
1.51633049 2.60842779 2.52371403
1.53357541 2.68534565 9.72510524
4.08645648 4.76094934 6.27895021
3.52755668 4.23251165 13.93459430
4.54455401 3.00060588 4.31570852
4.38142650 3.64383438 11.26363894
2.18188051 4.23408020 4.55736504
1.96641333 3.96693479 12.01978371
2.61671631 0.67497160 8.35015227
1.48707493 0.63353827 15.00139737
0.14822231 1.40034814 7.87766423
8.75291213 2.23842651 15.43819944
0.50657036 5.06067693 2.57324061
0.70254238 5.12650907 10.10658893
3.01607079 7.22216754 6.28705900
3.73742088 6.71541944 13.26103491
1.62730047 7.42154997 2.50165781
1.41529320 7.57426578 9.65813792
4.12138392 9.65913944 6.28864177
3.68082051 9.22053659 13.85720002
4.65581193 7.87744198 4.35102809
4.29762252 8.47027111 11.33351692
2.28717432 9.10113135 4.50513677
1.83743770 8.37680681 12.17910763
2.71166330 5.61644042 8.39999420
0.29162587 6.24921502 7.66351977
8.90351663 5.22586995 15.91970386
5.44874106 9.61595262 2.45154506
5.62002009 0.77246791 10.34635788
7.97705466 1.88971218 6.01197938
7.64701142 1.98024500 13.04704695
6.35035347 2.29809429 2.53970623
6.43139892 3.15429914 9.61333530
8.57776100 4.32553863 6.64614981
9.06198939 4.15712453 13.72247142
9.51359682 3.19942294 4.35812714
9.23431895 3.17187994 11.41525586
6.99126945 3.93989060 4.56087263
6.89704002 4.24272117 12.05606077
7.40576291 0.94051270 8.43299325
6.48962543 1.00040821 15.22456828
4.96438180 1.80244926 7.91978040
3.83349130 1.52996319 15.49056991
5.41202846 4.75541808 2.47982906
5.74010821 5.63264668 10.26599860
8.06207102 6.76945949 5.89345992
8.18952556 6.98706536 13.70817772
6.39046001 7.16097458 2.52181100
6.33036709 8.08527186 9.63023087
8.67996313 9.19504564 6.59967937
8.64173431 9.53865667 13.91409110
9.61092065 8.12324859 4.28720265
9.13878554 8.06458223 11.38910541
7.09365205 8.85326216 4.49259687
6.76802757 8.82657032 12.16619734
7.57546716 6.05165313 8.43181367
6.47924802 5.48002686 15.03710233
5.08058604 6.63066657 7.83298928
4.21789917 5.67601758 15.86826534
5.59871151 3.49681033 15.99986588
5.18286466 2.45684748 13.48932500
7.80855841 7.51615251 16.32980516
1.16237811 3.63459482 15.83878887
1.83322055 6.30640025 14.95899468
1.01691831 1.08244204 2.52041752
1.95795691 2.89250288 1.70699465
0.94664422 5.95498363 2.57418311
2.05845934 7.67024188 1.66760452
5.78388574 0.80834192 2.53862809
6.72658497 2.56361561 1.68452446
5.78651973 5.67760103 2.54500065
6.78006872 7.41369556 1.66867118
5.97069556 2.15592154 12.97978819
0.78797561 0.10323639 14.56967349
7.23305799 8.27835722 16.16978146
1.48656510 2.71568147 15.90814487
1.37235232 5.85183025 15.68788040
4.16939886 6.11688511 16.78508604
5.58274359 4.91398662 15.97535514
5.44579896 5.58723533 17.65744991
--------------------------------------------------------------------------------------------------------
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 434982. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 11806. 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 1341
Maximum index for augmentation-charges 1351 (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 : 2904
total energy-change (2. order) : 0.4189260E+04 (-0.2354291E+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 = 49738.64102554
-Hartree energ DENC = -79560.72841173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.30792675
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.02921993
eigenvalues EBANDS = -1964.11028933
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4189.26040413 eV
energy without entropy = 4189.23118419 energy(sigma->0) = 4189.25066415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3324
total energy-change (2. order) :-0.4600268E+04 (-0.4512954E+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 = 49738.64102554
-Hartree energ DENC = -79560.72841173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.30792675
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.01139060
eigenvalues EBANDS = -6564.36009217
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.00722804 eV
energy without entropy = -411.01861864 energy(sigma->0) = -411.01102491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3135
total energy-change (2. order) :-0.5107486E+03 (-0.5084762E+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 = 49738.64102554
-Hartree energ DENC = -79560.72841173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.30792675
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.02770748
eigenvalues EBANDS = -7075.12496290
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -921.75578189 eV
energy without entropy = -921.78348937 energy(sigma->0) = -921.76501772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) :-0.1229781E+02 (-0.1225560E+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 = 49738.64102554
-Hartree energ DENC = -79560.72841173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.30792675
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.02741011
eigenvalues EBANDS = -7087.42247635
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -934.05359271 eV
energy without entropy = -934.08100282 energy(sigma->0) = -934.06272941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3189
total energy-change (2. order) :-0.3916124E+00 (-0.3910746E+00)
number of electron 552.0000016 magnetization
augmentation part 51.7455732 magnetization
Broyden mixing:
rms(total) = 0.79994E+01 rms(broyden)= 0.79939E+01
rms(prec ) = 0.83059E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49738.64102554
-Hartree energ DENC = -79560.72841173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.30792675
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.02740811
eigenvalues EBANDS = -7087.81408674
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -934.44520511 eV
energy without entropy = -934.47261321 energy(sigma->0) = -934.45434114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3045
total energy-change (2. order) : 0.1046782E+03 (-0.4526427E+02)
number of electron 552.0000021 magnetization
augmentation part 42.3243243 magnetization
Broyden mixing:
rms(total) = 0.36960E+01 rms(broyden)= 0.36937E+01
rms(prec ) = 0.37282E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
1.1343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49738.64102554
-Hartree energ DENC = -80835.37500886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.19892999
PAW double counting = 45200.01012173 -44821.33109439
entropy T*S EENTRO = 0.12080086
eigenvalues EBANDS = -5767.03437255
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.76696574 eV
energy without entropy = -829.88776660 energy(sigma->0) = -829.80723269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3486
total energy-change (2. order) : 0.3600381E+00 (-0.1433181E+01)
number of electron 552.0000018 magnetization
augmentation part 41.6316361 magnetization
Broyden mixing:
rms(total) = 0.14652E+01 rms(broyden)= 0.14647E+01
rms(prec ) = 0.14963E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2722
1.2722 1.2722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49738.64102554
-Hartree energ DENC = -81039.10654799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.95923278
PAW double counting = 64250.39825031 -63871.33555167
entropy T*S EENTRO = 0.09652192
eigenvalues EBANDS = -5574.06249045
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.40692762 eV
energy without entropy = -829.50344954 energy(sigma->0) = -829.43910159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3594
total energy-change (2. order) : 0.4403719E-01 (-0.8911012E+00)
number of electron 552.0000024 magnetization
augmentation part 41.8877808 magnetization
Broyden mixing:
rms(total) = 0.68882E+00 rms(broyden)= 0.68829E+00
rms(prec ) = 0.71287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2636
1.8440 1.1365 0.8104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49738.64102554
-Hartree energ DENC = -81140.14649422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1804.57610321
PAW double counting = 73995.07496182 -73615.78032145
entropy T*S EENTRO = 0.08296027
eigenvalues EBANDS = -5476.81375754
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.36289043 eV
energy without entropy = -829.44585070 energy(sigma->0) = -829.39054385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3612
total energy-change (2. order) : 0.3031202E+00 (-0.1255373E+00)
number of electron 552.0000020 magnetization
augmentation part 41.8228349 magnetization
Broyden mixing:
rms(total) = 0.27747E+00 rms(broyden)= 0.27729E+00
rms(prec ) = 0.29119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3440
2.3910 1.0887 1.0887 0.8078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49738.64102554
-Hartree energ DENC = -81212.44953854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1807.97686902
PAW double counting = 78586.42640327 -78207.66371462
entropy T*S EENTRO = 0.08516288
eigenvalues EBANDS = -5407.07860971
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.05977023 eV
energy without entropy = -829.14493311 energy(sigma->0) = -829.08815786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3198
total energy-change (2. order) :-0.1562801E-01 (-0.8893400E-01)
number of electron 552.0000024 magnetization
augmentation part 41.7752615 magnetization
Broyden mixing:
rms(total) = 0.17742E+00 rms(broyden)= 0.17665E+00
rms(prec ) = 0.20232E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1929
2.4425 1.1683 1.0643 0.7698 0.5196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49738.64102554
-Hartree energ DENC = -81269.19101543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.50561270
PAW double counting = 81236.08813137 -80857.50210947
entropy T*S EENTRO = 0.11140573
eigenvalues EBANDS = -5352.73108062
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.07539824 eV
energy without entropy = -829.18680397 energy(sigma->0) = -829.11253349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3621
total energy-change (2. order) : 0.2109054E-01 (-0.7557574E-01)
number of electron 552.0000016 magnetization
augmentation part 41.7608469 magnetization
Broyden mixing:
rms(total) = 0.18390E+00 rms(broyden)= 0.18236E+00
rms(prec ) = 0.19986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1204
2.5129 1.1362 1.1362 0.7824 0.7824 0.3721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49738.64102554
-Hartree energ DENC = -81279.70535789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.74756067
PAW double counting = 81289.02170489 -80910.40523889
entropy T*S EENTRO = 0.10762423
eigenvalues EBANDS = -5342.46425818
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.05430770 eV
energy without entropy = -829.16193193 energy(sigma->0) = -829.09018244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3810
total energy-change (2. order) : 0.5111196E-03 (-0.8635359E-01)
number of electron 552.0000018 magnetization
augmentation part 41.7719245 magnetization
Broyden mixing:
rms(total) = 0.11343E+00 rms(broyden)= 0.11212E+00
rms(prec ) = 0.12727E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0472
2.5154 1.2670 1.0840 0.9009 0.9009 0.3312 0.3312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49738.64102554
-Hartree energ DENC = -81287.87585048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.95411609
PAW double counting = 81353.85673392 -80975.19437263
entropy T*S EENTRO = 0.09783275
eigenvalues EBANDS = -5334.53591371
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.05379658 eV
energy without entropy = -829.15162934 energy(sigma->0) = -829.08640750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3207
total energy-change (2. order) : 0.6052603E-02 (-0.1382837E-01)
number of electron 552.0000020 magnetization
augmentation part 41.7682285 magnetization
Broyden mixing:
rms(total) = 0.77238E-01 rms(broyden)= 0.76768E-01
rms(prec ) = 0.86701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0340
2.5269 1.7382 1.0039 0.9591 0.9591 0.3895 0.3895 0.3059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49738.64102554
-Hartree energ DENC = -81295.40053282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.04138145
PAW double counting = 81214.14074164 -80835.44117774
entropy T*S EENTRO = 0.09856346
eigenvalues EBANDS = -5327.13037745
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.04774398 eV
energy without entropy = -829.14630744 energy(sigma->0) = -829.08059847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3207
total energy-change (2. order) : 0.6072302E-02 (-0.3307390E-02)
number of electron 552.0000020 magnetization
augmentation part 41.7658084 magnetization
Broyden mixing:
rms(total) = 0.52814E-01 rms(broyden)= 0.52671E-01
rms(prec ) = 0.61356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0531
2.5530 2.2481 0.9994 0.9994 0.7561 0.7561 0.4491 0.4491 0.2680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49738.64102554
-Hartree energ DENC = -81304.05434936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.17231579
PAW double counting = 80995.16734925 -80616.41871448
entropy T*S EENTRO = 0.10311201
eigenvalues EBANDS = -5318.65504237
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.04167168 eV
energy without entropy = -829.14478369 energy(sigma->0) = -829.07604235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3270
total energy-change (2. order) : 0.4373391E-02 (-0.1249374E-02)
number of electron 552.0000019 magnetization
augmentation part 41.7667425 magnetization
Broyden mixing:
rms(total) = 0.62448E-01 rms(broyden)= 0.62286E-01
rms(prec ) = 0.69952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0403
2.7125 2.5970 1.0556 1.0556 0.7644 0.7644 0.4179 0.4179 0.3574 0.2606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49738.64102554
-Hartree energ DENC = -81313.73748108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.25632655
PAW double counting = 80832.45044962 -80453.67030633
entropy T*S EENTRO = 0.11481416
eigenvalues EBANDS = -5309.09475869
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.03729829 eV
energy without entropy = -829.15211245 energy(sigma->0) = -829.07556967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3684
total energy-change (2. order) : 0.9028460E-02 (-0.3083700E-03)
number of electron 552.0000018 magnetization
augmentation part 41.7604619 magnetization
Broyden mixing:
rms(total) = 0.37012E-01 rms(broyden)= 0.35837E-01
rms(prec ) = 0.40668E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9963
2.6906 2.5676 1.0549 1.0549 0.8141 0.8141 0.4693 0.4693 0.4561 0.2844
0.2844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49738.64102554
-Hartree energ DENC = -81319.65218599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.30923132
PAW double counting = 80695.64167392 -80316.84079774
entropy T*S EENTRO = 0.12266071
eigenvalues EBANDS = -5303.25250952
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.02826983 eV
energy without entropy = -829.15093053 energy(sigma->0) = -829.06915673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3063
total energy-change (2. order) :-0.1386425E-02 (-0.8826831E-03)
number of electron 552.0000018 magnetization
augmentation part 41.7581588 magnetization
Broyden mixing:
rms(total) = 0.69406E-01 rms(broyden)= 0.69010E-01
rms(prec ) = 0.74611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9414
2.6557 2.5095 1.0406 1.0406 0.8646 0.8646 0.4198 0.4198 0.4526 0.3827
0.3827 0.2633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49738.64102554
-Hartree energ DENC = -81321.49290552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.30861781
PAW double counting = 80712.64238073 -80333.84208215
entropy T*S EENTRO = 0.12503014
eigenvalues EBANDS = -5301.41435473
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.02965625 eV
energy without entropy = -829.15468639 energy(sigma->0) = -829.07133296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3261
total energy-change (2. order) : 0.2748570E-02 (-0.1234253E-02)
number of electron 552.0000018 magnetization
augmentation part 41.7643214 magnetization
Broyden mixing:
rms(total) = 0.24210E-01 rms(broyden)= 0.23381E-01
rms(prec ) = 0.28061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9108
2.6930 2.5380 1.0468 1.0468 0.8754 0.8754 0.5487 0.5487 0.4104 0.4104
0.3991 0.2643 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 49738.64102554
-Hartree energ DENC = -81322.14478671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.30629737
PAW double counting = 80733.41984701 -80354.62082217
entropy T*S EENTRO = 0.12560641
eigenvalues EBANDS = -5300.75670707
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.02690768 eV
energy without entropy = -829.15251409 energy(sigma->0) = -829.06877648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------