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 2025.09.22 23:27:23
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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 = 60
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 0.82 0.32 0.77
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE B 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 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 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 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 C 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 = 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 = 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 B 06Sep2000 :
energy of atom 3 EATOM= -71.1703
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 0.124 0.522- 36 1.65 54 1.65 53 1.66 39 1.66
2 0.383 0.124 0.258- 83 1.63 45 1.64 37 1.65 59 1.66
3 0.122 0.375 0.575- 55 1.64 39 1.65 79 1.69 44 1.69
4 0.320 0.374 0.215- 43 1.64 37 1.65 111 1.65 40 1.65
5 0.386 0.370 0.624- 42 1.64 44 1.66 38 1.71 41 1.75
6 0.134 0.123 0.311- 47 1.63 49 1.63 46 1.64 45 1.64
7 0.379 0.121 0.468- 53 1.63 69 1.64 48 1.65 91 1.65
8 0.131 0.373 0.363- 66 1.64 49 1.64 52 1.64 88 1.64
9 0.380 0.372 0.415- 52 1.63 48 1.64 51 1.64 50 1.64
10 0.131 0.624 0.521- 58 1.65 73 1.65 55 1.65 72 1.66
11 0.382 0.624 0.258- 64 1.63 102 1.63 56 1.65 40 1.66
12 0.125 0.872 0.573- 58 1.62 36 1.62 98 1.64 63 1.65
13 0.316 0.874 0.217- 62 1.64 56 1.64 112 1.65 59 1.67
14 0.380 0.871 0.624- 61 1.59 63 1.66 60 1.72 57 1.73
15 0.132 0.623 0.310- 66 1.64 68 1.64 64 1.64 65 1.64
16 0.381 0.622 0.468- 72 1.62 67 1.63 50 1.64 110 1.65
17 0.133 0.872 0.363- 68 1.63 107 1.63 71 1.64 47 1.65
18 0.383 0.872 0.415- 71 1.64 70 1.64 67 1.65 69 1.65
19 0.631 0.120 0.520- 74 1.61 76 1.63 90 1.64 91 1.64
20 0.885 0.126 0.258- 82 1.63 46 1.64 96 1.66 75 1.66
21 0.637 0.371 0.573- 42 1.64 76 1.66 92 1.66 81 1.68
22 0.824 0.375 0.215- 80 1.64 113 1.65 77 1.66 75 1.66
23 0.633 0.126 0.310- 86 1.64 84 1.64 83 1.64 82 1.65
24 0.883 0.123 0.468- 54 1.62 106 1.63 85 1.64 90 1.66
25 0.631 0.375 0.363- 103 1.63 89 1.64 86 1.64 51 1.65
26 0.881 0.373 0.415- 88 1.63 85 1.64 89 1.64 87 1.64
27 0.633 0.623 0.521- 95 1.60 92 1.63 109 1.64 110 1.64
28 0.884 0.623 0.257- 65 1.63 101 1.64 77 1.65 93 1.66
29 0.630 0.872 0.573- 100 1.64 74 1.66 95 1.66 61 1.66
30 0.817 0.876 0.218- 99 1.64 93 1.64 114 1.65 96 1.66
31 0.876 0.908 0.624- 94 1.60 97 1.61 100 1.64 98 1.66
32 0.634 0.623 0.309- 102 1.64 103 1.64 101 1.64 105 1.64
33 0.884 0.624 0.467- 73 1.62 104 1.63 87 1.64 109 1.66
34 0.633 0.874 0.362- 108 1.64 84 1.64 70 1.64 105 1.64
35 0.882 0.874 0.415- 107 1.63 108 1.65 106 1.65 104 1.65
36 0.128 0.998 0.548- 12 1.62 1 1.65
37 0.382 0.249 0.230- 4 1.65 2 1.65
38 0.394 0.232 0.646- 135 1.45 5 1.71
39 0.127 0.249 0.550- 3 1.65 1 1.66
40 0.385 0.499 0.230- 4 1.65 11 1.66
41 0.401 0.510 0.648- 134 1.48 5 1.75
42 0.512 0.372 0.598- 21 1.64 5 1.64
43 0.183 0.387 0.233- 117 0.97 4 1.64
44 0.252 0.377 0.602- 5 1.66 3 1.69
45 0.259 0.123 0.285- 2 1.64 6 1.64
46 0.011 0.123 0.283- 20 1.64 6 1.64
47 0.133 0.998 0.337- 6 1.63 17 1.65
48 0.379 0.246 0.441- 9 1.64 7 1.65
49 0.132 0.248 0.337- 6 1.63 8 1.64
50 0.379 0.498 0.442- 16 1.64 9 1.64
51 0.506 0.372 0.389- 9 1.64 25 1.65
52 0.256 0.372 0.389- 9 1.63 8 1.64
53 0.257 0.123 0.496- 7 1.63 1 1.66
54 0.007 0.124 0.494- 24 1.62 1 1.65
55 0.129 0.498 0.548- 3 1.64 10 1.65
56 0.382 0.750 0.231- 13 1.64 11 1.65
57 0.391 0.733 0.648- 134 1.47 14 1.73
58 0.129 0.749 0.547- 12 1.62 10 1.65
59 0.385 0.999 0.230- 2 1.66 13 1.67
60 0.389 0.010 0.647- 135 1.49 14 1.72
61 0.503 0.871 0.599- 14 1.59 29 1.66
62 0.182 0.866 0.238- 118 0.97 13 1.64
63 0.248 0.870 0.602- 12 1.65 14 1.66
64 0.260 0.622 0.285- 11 1.63 15 1.64
65 0.008 0.621 0.283- 28 1.63 15 1.64
66 0.131 0.499 0.337- 15 1.64 8 1.64
67 0.387 0.747 0.442- 16 1.63 18 1.65
68 0.131 0.747 0.337- 17 1.63 15 1.64
69 0.383 0.997 0.442- 7 1.64 18 1.65
70 0.506 0.871 0.387- 34 1.64 18 1.64
71 0.257 0.871 0.389- 17 1.64 18 1.64
72 0.259 0.625 0.495- 16 1.62 10 1.66
73 0.007 0.623 0.493- 33 1.62 10 1.65
74 0.630 0.998 0.546- 19 1.61 29 1.66
75 0.891 0.251 0.231- 20 1.66 22 1.66
76 0.629 0.246 0.545- 19 1.63 21 1.66
77 0.888 0.503 0.228- 28 1.65 22 1.66
78 0.867 0.445 0.656- 129 1.01 116 1.42
79 0.995 0.381 0.603- 116 1.37 3 1.69
80 0.689 0.363 0.234- 119 0.97 22 1.64
81 0.774 0.367 0.593- 116 1.43 21 1.68
82 0.760 0.125 0.284- 20 1.63 23 1.65
83 0.510 0.124 0.282- 2 1.63 23 1.64
84 0.632 0.001 0.336- 23 1.64 34 1.64
85 0.879 0.250 0.442- 26 1.64 24 1.64
86 0.631 0.250 0.336- 25 1.64 23 1.64
87 0.881 0.499 0.441- 33 1.64 26 1.64
88 0.006 0.371 0.389- 26 1.63 8 1.64
89 0.755 0.374 0.389- 25 1.64 26 1.64
90 0.756 0.120 0.494- 19 1.64 24 1.66
91 0.506 0.122 0.494- 19 1.64 7 1.65
92 0.633 0.498 0.546- 27 1.63 21 1.66
93 0.884 0.752 0.232- 30 1.64 28 1.66
94 0.876 0.849 0.669- 130 1.09 31 1.60
95 0.630 0.745 0.546- 27 1.60 29 1.66
96 0.887 0.001 0.230- 20 1.66 30 1.66
97 0.891 0.050 0.628- 131 1.07 31 1.61
98 0.000 0.869 0.600- 12 1.64 31 1.66
99 0.685 0.868 0.239- 120 0.97 30 1.64
100 0.754 0.869 0.600- 31 1.64 29 1.64
101 0.758 0.616 0.283- 28 1.64 32 1.64
102 0.510 0.623 0.283- 11 1.63 32 1.64
103 0.629 0.501 0.337- 25 1.63 32 1.64
104 0.882 0.748 0.441- 33 1.63 35 1.65
105 0.636 0.750 0.335- 34 1.64 32 1.64
106 0.883 0.000 0.441- 24 1.63 35 1.65
107 0.007 0.873 0.389- 17 1.63 35 1.63
108 0.756 0.875 0.388- 34 1.64 35 1.65
109 0.757 0.624 0.494- 27 1.64 33 1.66
110 0.508 0.619 0.494- 27 1.64 16 1.65
111 0.331 0.366 0.165- 121 0.97 4 1.65
112 0.312 0.874 0.166- 122 0.97 13 1.65
113 0.830 0.369 0.164- 123 0.97 22 1.65
114 0.813 0.873 0.167- 124 0.97 30 1.65
115 0.610 0.518 0.689- 133 0.79 132 1.24
116 0.880 0.396 0.616- 79 1.37 78 1.42 81 1.43
117 0.124 0.326 0.226- 43 0.97
118 0.119 0.919 0.228- 62 0.97
119 0.628 0.420 0.226- 80 0.97
120 0.622 0.922 0.230- 99 0.97
121 0.313 0.438 0.149- 111 0.97
122 0.345 0.944 0.153- 112 0.97
123 0.848 0.445 0.151- 113 0.97
124 0.836 0.947 0.153- 114 0.97
125 0.259 0.124 0.621- 135 1.10
126 0.278 0.616 0.679- 134 1.10
127 0.264 0.614 0.623- 134 1.10
128 0.274 0.125 0.677- 135 1.10
129 0.780 0.453 0.664- 78 1.01
130 0.837 0.760 0.672- 94 1.09
131 0.824 0.095 0.646- 97 1.07
132 0.595 0.482 0.725- 115 1.24
133 0.548 0.547 0.684- 115 0.79
134 0.326 0.618 0.649- 127 1.10 126 1.10 57 1.47 41 1.48
135 0.322 0.124 0.648- 125 1.10 128 1.10 38 1.45 60 1.49
LATTYP: Found a simple tetragonal cell.
ALAT = 11.2000000000
C/A-ratio = 2.8928571429
Lattice vectors:
A1 = ( 11.2000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 11.2000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 32.4000000000)
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 .
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 : 4064.2560
direct lattice vectors reciprocal lattice vectors
11.200000000 0.000000000 0.000000000 0.089285714 0.000000000 0.000000000
0.000000000 11.200000000 0.000000000 0.000000000 0.089285714 0.000000000
0.000000000 0.000000000 32.400000000 0.000000000 0.000000000 0.030864198
length of vectors
11.200000000 11.200000000 32.400000000 0.089285714 0.089285714 0.030864198
position of ions in fractional coordinates (direct lattice)
0.129787980 0.123855280 0.521954910
0.383292180 0.124422490 0.257676100
0.122397720 0.375496570 0.575224420
0.320136760 0.374487950 0.215337590
0.385631970 0.370255280 0.624002900
0.133618760 0.122644840 0.310788740
0.378682360 0.121477890 0.468299260
0.130954810 0.373041800 0.362731650
0.379810780 0.371929560 0.415450100
0.131199680 0.623648750 0.520624180
0.382159650 0.624156880 0.257970770
0.125290390 0.872462250 0.573261940
0.315628140 0.873763910 0.217000930
0.380276670 0.870986740 0.624483810
0.132491100 0.622686590 0.310216690
0.380778390 0.622442450 0.468069500
0.132661090 0.871644130 0.362907950
0.383206520 0.871628450 0.414952840
0.630873240 0.120383660 0.520428380
0.884614150 0.125837080 0.257881290
0.637403450 0.371181500 0.572522910
0.824162110 0.374833840 0.214834400
0.633361290 0.125532570 0.309757090
0.882933590 0.123207040 0.467810400
0.630576590 0.374691310 0.362581160
0.880834260 0.373398650 0.415093000
0.632654800 0.622878160 0.520514660
0.883970370 0.623296650 0.257190300
0.629921200 0.871610290 0.572926470
0.817175210 0.875685980 0.217512010
0.876158020 0.907911940 0.624076930
0.633566650 0.622910580 0.309330620
0.883528090 0.624119270 0.467459250
0.632541880 0.874225410 0.361665920
0.882357220 0.873939280 0.414619730
0.128446590 0.998076840 0.548435570
0.381982240 0.248661320 0.230477780
0.393747350 0.231703700 0.645849070
0.126601720 0.248895350 0.549520860
0.385281620 0.499423190 0.230395430
0.401111810 0.509518900 0.648146970
0.511680390 0.371525220 0.598245810
0.183114460 0.386757970 0.232922000
0.252364360 0.376994860 0.601715720
0.259251160 0.122826020 0.284574400
0.011278170 0.123131330 0.283002740
0.133060940 0.998453930 0.337119320
0.378549510 0.246262000 0.441483850
0.131751100 0.247654160 0.336716910
0.378812310 0.497885970 0.441533900
0.505740440 0.372324300 0.389372600
0.256310190 0.372249600 0.388992950
0.257214240 0.122718730 0.495741530
0.007127810 0.124338260 0.493649670
0.128894590 0.498292570 0.547603420
0.381971820 0.749603930 0.231266140
0.390585920 0.732640780 0.647891320
0.129312070 0.748846860 0.547319050
0.385380730 0.999201790 0.230472990
0.388629390 0.009557580 0.647295550
0.502736980 0.870826420 0.599483780
0.182360330 0.866070180 0.237689690
0.247736760 0.869855030 0.601762570
0.259880680 0.622435080 0.285346820
0.008442790 0.621389660 0.283343980
0.130805720 0.498976310 0.337085030
0.386549420 0.747255820 0.442019430
0.131025000 0.747200640 0.336705630
0.382829800 0.996552170 0.442090150
0.506175280 0.871462270 0.387338670
0.256916450 0.871173520 0.389489980
0.258608030 0.624675930 0.494751100
0.007411600 0.622970890 0.493094950
0.629735810 0.997893680 0.546262140
0.890879970 0.251302110 0.230905180
0.628547420 0.246082110 0.545490870
0.887819070 0.502819630 0.227814690
0.866675800 0.444905740 0.656037800
0.995097730 0.381265530 0.602909900
0.689197060 0.362663640 0.233721420
0.774422300 0.366618170 0.593366530
0.760039990 0.124767270 0.283916180
0.509840330 0.124178760 0.282413640
0.631522390 0.000775070 0.336225920
0.879139270 0.249779760 0.442258470
0.631341280 0.250032310 0.336247350
0.881171040 0.499370690 0.441147640
0.005559480 0.371417380 0.388970770
0.755281760 0.373879850 0.388888350
0.756236480 0.120156830 0.494173340
0.506137760 0.121603900 0.493717920
0.633378900 0.498169390 0.546155970
0.884081170 0.751855610 0.232002710
0.876405360 0.848772980 0.669174930
0.629523030 0.745083580 0.546041700
0.887092400 0.001498970 0.230248920
0.890997340 0.049959480 0.628496810
0.000026100 0.868610650 0.599580050
0.684557920 0.868283290 0.238778360
0.754238570 0.868734060 0.599801390
0.758377920 0.615588390 0.282779160
0.509544770 0.622825290 0.282560420
0.629196580 0.500659900 0.337223270
0.881933950 0.748227220 0.441109570
0.636489780 0.750011000 0.334683800
0.883312210 0.000418830 0.440603750
0.007337160 0.873151710 0.388610320
0.756333310 0.874592990 0.388443320
0.757362720 0.623955420 0.494084070
0.507837410 0.619360310 0.493847910
0.330757380 0.365631070 0.164741130
0.311752970 0.874109090 0.166195450
0.829648000 0.369470420 0.163998560
0.813168200 0.873394780 0.166757460
0.610237490 0.517821710 0.689345800
0.879648470 0.395537480 0.616075540
0.124069040 0.325992630 0.226429300
0.119070270 0.918809650 0.228215850
0.628088550 0.419813610 0.225952480
0.621976590 0.922186740 0.229890200
0.313461370 0.438085530 0.149438900
0.345180180 0.943565890 0.152648960
0.848386120 0.445371110 0.150790750
0.835762320 0.946516490 0.152873060
0.259232440 0.123677200 0.621440880
0.278012440 0.616109280 0.678734500
0.263939220 0.614017180 0.622703570
0.274017560 0.125222240 0.677441820
0.779823360 0.452593590 0.663957970
0.837138220 0.760352510 0.671957370
0.824455010 0.094866970 0.646213180
0.594833040 0.481790900 0.725248570
0.548416300 0.547190850 0.683755840
0.325697180 0.618095370 0.649046510
0.321686420 0.124334660 0.647595280
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
----------------------------------------------------------------------------------------
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)
0.044642857 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.044642857 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.030864198 0.000000000 0.000000000 1.000000000
Length of vectors
0.044642857 0.044642857 0.030864198
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
0.044643 0.000000 0.000000 1.000000
0.000000 0.044643 0.000000 1.000000
0.044643 0.044643 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 392
number of dos NEDOS = 301 number of ions NIONS = 135
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 501760
max r-space proj IRMAX = 1410 max aug-charges IRDMAX= 4327
dimension x,y,z NGX = 56 NGY = 56 NGZ = 160
dimension x,y,z NGXF= 112 NGYF= 112 NGZF= 320
support grid NGXF= 112 NGYF= 112 NGZF= 320
ions per type = 35 80 1 17 2
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.21 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.42 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. 18.26 18.26 52.84*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; 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= -0.287E-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 10.81 1.00 12.01
Ionic Valenz
ZVAL = 4.00 6.00 3.00 1.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.82 0.32 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 648.0000 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 = 0.64E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 30.11 203.16
Fermi-wavevector in a.u.,A,eV,Ry = 0.887713 1.677535 10.721870 0.788035
Thomas-Fermi vector in A = 2.009048
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 68
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 : 4064.26
direct lattice vectors reciprocal lattice vectors
11.200000000 0.000000000 0.000000000 0.089285714 0.000000000 0.000000000
0.000000000 11.200000000 0.000000000 0.000000000 0.089285714 0.000000000
0.000000000 0.000000000 32.400000000 0.000000000 0.000000000 0.030864198
length of vectors
11.200000000 11.200000000 32.400000000 0.089285714 0.089285714 0.030864198
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.04464286 0.00000000 0.00000000 0.250
0.00000000 0.04464286 0.00000000 0.250
0.04464286 0.04464286 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)
0.12978798 0.12385528 0.52195491
0.38329218 0.12442249 0.25767610
0.12239772 0.37549657 0.57522442
0.32013676 0.37448795 0.21533759
0.38563197 0.37025528 0.62400290
0.13361876 0.12264484 0.31078874
0.37868236 0.12147789 0.46829926
0.13095481 0.37304180 0.36273165
0.37981078 0.37192956 0.41545010
0.13119968 0.62364875 0.52062418
0.38215965 0.62415688 0.25797077
0.12529039 0.87246225 0.57326194
0.31562814 0.87376391 0.21700093
0.38027667 0.87098674 0.62448381
0.13249110 0.62268659 0.31021669
0.38077839 0.62244245 0.46806950
0.13266109 0.87164413 0.36290795
0.38320652 0.87162845 0.41495284
0.63087324 0.12038366 0.52042838
0.88461415 0.12583708 0.25788129
0.63740345 0.37118150 0.57252291
0.82416211 0.37483384 0.21483440
0.63336129 0.12553257 0.30975709
0.88293359 0.12320704 0.46781040
0.63057659 0.37469131 0.36258116
0.88083426 0.37339865 0.41509300
0.63265480 0.62287816 0.52051466
0.88397037 0.62329665 0.25719030
0.62992120 0.87161029 0.57292647
0.81717521 0.87568598 0.21751201
0.87615802 0.90791194 0.62407693
0.63356665 0.62291058 0.30933062
0.88352809 0.62411927 0.46745925
0.63254188 0.87422541 0.36166592
0.88235722 0.87393928 0.41461973
0.12844659 0.99807684 0.54843557
0.38198224 0.24866132 0.23047778
0.39374735 0.23170370 0.64584907
0.12660172 0.24889535 0.54952086
0.38528162 0.49942319 0.23039543
0.40111181 0.50951890 0.64814697
0.51168039 0.37152522 0.59824581
0.18311446 0.38675797 0.23292200
0.25236436 0.37699486 0.60171572
0.25925116 0.12282602 0.28457440
0.01127817 0.12313133 0.28300274
0.13306094 0.99845393 0.33711932
0.37854951 0.24626200 0.44148385
0.13175110 0.24765416 0.33671691
0.37881231 0.49788597 0.44153390
0.50574044 0.37232430 0.38937260
0.25631019 0.37224960 0.38899295
0.25721424 0.12271873 0.49574153
0.00712781 0.12433826 0.49364967
0.12889459 0.49829257 0.54760342
0.38197182 0.74960393 0.23126614
0.39058592 0.73264078 0.64789132
0.12931207 0.74884686 0.54731905
0.38538073 0.99920179 0.23047299
0.38862939 0.00955758 0.64729555
0.50273698 0.87082642 0.59948378
0.18236033 0.86607018 0.23768969
0.24773676 0.86985503 0.60176257
0.25988068 0.62243508 0.28534682
0.00844279 0.62138966 0.28334398
0.13080572 0.49897631 0.33708503
0.38654942 0.74725582 0.44201943
0.13102500 0.74720064 0.33670563
0.38282980 0.99655217 0.44209015
0.50617528 0.87146227 0.38733867
0.25691645 0.87117352 0.38948998
0.25860803 0.62467593 0.49475110
0.00741160 0.62297089 0.49309495
0.62973581 0.99789368 0.54626214
0.89087997 0.25130211 0.23090518
0.62854742 0.24608211 0.54549087
0.88781907 0.50281963 0.22781469
0.86667580 0.44490574 0.65603780
0.99509773 0.38126553 0.60290990
0.68919706 0.36266364 0.23372142
0.77442230 0.36661817 0.59336653
0.76003999 0.12476727 0.28391618
0.50984033 0.12417876 0.28241364
0.63152239 0.00077507 0.33622592
0.87913927 0.24977976 0.44225847
0.63134128 0.25003231 0.33624735
0.88117104 0.49937069 0.44114764
0.00555948 0.37141738 0.38897077
0.75528176 0.37387985 0.38888835
0.75623648 0.12015683 0.49417334
0.50613776 0.12160390 0.49371792
0.63337890 0.49816939 0.54615597
0.88408117 0.75185561 0.23200271
0.87640536 0.84877298 0.66917493
0.62952303 0.74508358 0.54604170
0.88709240 0.00149897 0.23024892
0.89099734 0.04995948 0.62849681
0.00002610 0.86861065 0.59958005
0.68455792 0.86828329 0.23877836
0.75423857 0.86873406 0.59980139
0.75837792 0.61558839 0.28277916
0.50954477 0.62282529 0.28256042
0.62919658 0.50065990 0.33722327
0.88193395 0.74822722 0.44110957
0.63648978 0.75001100 0.33468380
0.88331221 0.00041883 0.44060375
0.00733716 0.87315171 0.38861032
0.75633331 0.87459299 0.38844332
0.75736272 0.62395542 0.49408407
0.50783741 0.61936031 0.49384791
0.33075738 0.36563107 0.16474113
0.31175297 0.87410909 0.16619545
0.82964800 0.36947042 0.16399856
0.81316820 0.87339478 0.16675746
0.61023749 0.51782171 0.68934580
0.87964847 0.39553748 0.61607554
0.12406904 0.32599263 0.22642930
0.11907027 0.91880965 0.22821585
0.62808855 0.41981361 0.22595248
0.62197659 0.92218674 0.22989020
0.31346137 0.43808553 0.14943890
0.34518018 0.94356589 0.15264896
0.84838612 0.44537111 0.15079075
0.83576232 0.94651649 0.15287306
0.25923244 0.12367720 0.62144088
0.27801244 0.61610928 0.67873450
0.26393922 0.61401718 0.62270357
0.27401756 0.12522224 0.67744182
0.77982336 0.45259359 0.66395797
0.83713822 0.76035251 0.67195737
0.82445501 0.09486697 0.64621318
0.59483304 0.48179090 0.72524857
0.54841630 0.54719085 0.68375584
0.32569718 0.61809537 0.64904651
0.32168642 0.12433466 0.64759528
position of ions in cartesian coordinates (Angst):
1.45362538 1.38717914 16.91133908
4.29287242 1.39353189 8.34870564
1.37085446 4.20556158 18.63727121
3.58553171 4.19426504 6.97693792
4.31907806 4.14685914 20.21769396
1.49653011 1.37362221 10.06955518
4.24124243 1.36055237 15.17289602
1.46669387 4.17806816 11.75250546
4.25388074 4.16561107 13.46058324
1.46943642 6.98486600 16.86822343
4.28018808 6.99055706 8.35825295
1.40325237 9.77157720 18.57368686
3.53503517 9.78615579 7.03083013
4.25909870 9.75505149 20.23327544
1.48390032 6.97408981 10.05102076
4.26471797 6.97135544 15.16545180
1.48580421 9.76241426 11.75821758
4.29191302 9.76223864 13.44447202
7.06578029 1.34829699 16.86187951
9.90767848 1.40937530 8.35535380
7.13891864 4.15723280 18.54974228
9.23061563 4.19813901 6.96063456
7.09364645 1.40596478 10.03612972
9.88885621 1.37991885 15.15705696
7.06245781 4.19654267 11.74762958
9.86534371 4.18206488 13.44901320
7.08573376 6.97623539 16.86467498
9.90046814 6.98092248 8.33296572
7.05511744 9.76203525 18.56281763
9.15236235 9.80768298 7.04738912
9.81296982 10.16861373 20.22009253
7.09594648 6.97659850 10.02231209
9.89551461 6.99013582 15.14567970
7.08446906 9.79132459 11.71797581
9.88240086 9.78811994 13.43367925
1.43860181 11.17846061 17.76931247
4.27820109 2.78500678 7.46748007
4.40997032 2.59508144 20.92550987
1.41793926 2.78762792 17.80447586
4.31515414 5.59353973 7.46481193
4.49245227 5.70661168 20.99996183
5.73082037 4.16108246 19.38316424
2.05088195 4.33168926 7.54667280
2.82648083 4.22234243 19.49558933
2.90361299 1.37565142 9.22021056
0.12631550 1.37907090 9.16928878
1.49028253 11.18268402 10.92266597
4.23975451 2.75813440 14.30407674
1.47561232 2.77372659 10.90962788
4.24269787 5.57632286 14.30569836
5.66429293 4.17003216 12.61567224
2.87067413 4.16919552 12.60337158
2.88079949 1.37444978 16.06202557
0.07983147 1.39258851 15.99424931
1.44361941 5.58087678 17.74235081
4.27808438 8.39556402 7.49302294
4.37456230 8.20557674 20.99167877
1.44829518 8.38708483 17.73313722
4.31626418 11.19106005 7.46732488
4.35264917 0.10704490 20.97237582
5.63065418 9.75325590 19.42327447
2.04243570 9.69998602 7.70114596
2.77465171 9.74237634 19.49710727
2.91066362 6.97127290 9.24523697
0.09455925 6.95956419 9.18034495
1.46502406 5.58853467 10.92155497
4.32935350 8.36926518 14.32142953
1.46748000 8.36864717 10.90926241
4.28769376 11.16138430 14.32372086
5.66916314 9.76037742 12.54977291
2.87746424 9.75714342 12.61947535
2.89640994 6.99637042 16.02993564
0.08300992 6.97727397 15.97627638
7.05304107 11.17640922 17.69889334
9.97785566 2.81458363 7.48132783
7.03973110 2.75611963 17.67390419
9.94357358 5.63157986 7.38119596
9.70676896 4.98294429 21.25562472
11.14509458 4.27017394 19.53428076
7.71900707 4.06183277 7.57257401
8.67352976 4.10612350 19.22507557
8.51244789 1.39739342 9.19888423
5.71021170 1.39080211 9.15020194
7.07305077 0.00868078 10.89371981
9.84635982 2.79753331 14.32917443
7.07102234 2.80036187 10.89441414
9.86911565 5.59295173 14.29318354
0.06226618 4.15987466 12.60265295
8.45915571 4.18745432 12.59998254
8.46984858 1.34575650 16.01121622
5.66874291 1.36196368 15.99646061
7.09384368 5.57949717 17.69545343
9.90170910 8.42078283 7.51688780
9.81574003 9.50625738 21.68126773
7.05065794 8.34493610 17.69175108
9.93543488 0.01678846 7.46006501
9.97917021 0.55954618 20.36329664
0.00029232 9.72843928 19.42639362
7.66704870 9.72477285 7.73641886
8.44747198 9.72982147 19.43356504
8.49383270 6.89458997 9.16204478
5.70690142 6.97564325 9.15495761
7.04700170 5.60739088 10.92603395
9.87766024 8.38014486 14.29195007
7.12868554 8.40012320 10.84375512
9.89309675 0.00469090 14.27556150
0.08217619 9.77929915 12.59097437
8.47093307 9.79544149 12.58556357
8.48246246 6.98830070 16.00832387
5.68777899 6.93683547 16.00067228
3.70448266 4.09506798 5.33761261
3.49163326 9.79002181 5.38473258
9.29205760 4.13806870 5.31355334
9.10748384 9.78202154 5.40294170
6.83465989 5.79960315 22.33480392
9.85206286 4.43001978 19.96084750
1.38957325 3.65111746 7.33630932
1.33358702 10.29066808 7.39419354
7.03459176 4.70191243 7.32086035
6.96613781 10.32849149 7.44844248
3.51076734 4.90655794 4.84182036
3.86601802 10.56793797 4.94582630
9.50192454 4.98815643 4.88562030
9.36053798 10.60098469 4.95308714
2.90340333 1.38518464 20.13468451
3.11373933 6.90042394 21.99099780
2.95611926 6.87699242 20.17559567
3.06899667 1.40248909 21.94911497
8.73402163 5.06904821 21.51223823
9.37594806 8.51594811 21.77141879
9.23389611 1.06251006 20.93730703
6.66213005 5.39605808 23.49805367
6.14226256 6.12853752 22.15368922
3.64780842 6.92266814 21.02910692
3.60288790 1.39254819 20.98208707
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 73817
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 73840
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 73840
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 73844
maximum and minimum number of plane-waves per node : 73844 73817
maximum number of plane-waves: 73844
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 52
IXMIN= -18 IYMIN= -18 IZMIN= -52
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 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 210 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 650558. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 13851. kBytes
fftplans : 35868. kBytes
grid : 100803. kBytes
one-center: 414. kBytes
wavefun : 469622. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ =105
(NGX =112 NGY =112 NGZ =320)
gives a total of 143745 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 648.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1333
Maximum index for augmentation-charges 1023 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.111
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3568
total energy-change (2. order) : 0.5504223E+04 (-0.2530602E+05)
number of electron 648.0000000 magnetization
augmentation part 648.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 171938.14567587
-Hartree energ DENC = -205143.73199393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1980.85436017
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = -0.00191641
eigenvalues EBANDS = -2867.56323894
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5504.22345725 eV
energy without entropy = 5504.22537366 energy(sigma->0) = 5504.22409605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4128
total energy-change (2. order) :-0.5677961E+04 (-0.5540390E+04)
number of electron 648.0000000 magnetization
augmentation part 648.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 171938.14567587
-Hartree energ DENC = -205143.73199393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1980.85436017
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.02151065
eigenvalues EBANDS = -8545.54789433
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.73777107 eV
energy without entropy = -173.75928173 energy(sigma->0) = -173.74494129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3608
total energy-change (2. order) :-0.9072753E+03 (-0.9034350E+03)
number of electron 648.0000000 magnetization
augmentation part 648.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 171938.14567587
-Hartree energ DENC = -205143.73199393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1980.85436017
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.02491895
eigenvalues EBANDS = -9452.82658508
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1081.01305353 eV
energy without entropy = -1081.03797248 energy(sigma->0) = -1081.02135985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) :-0.2677492E+02 (-0.2667988E+02)
number of electron 648.0000000 magnetization
augmentation part 648.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 171938.14567587
-Hartree energ DENC = -205143.73199393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1980.85436017
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.02527042
eigenvalues EBANDS = -9479.60185910
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1107.78797608 eV
energy without entropy = -1107.81324650 energy(sigma->0) = -1107.79639956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.8487993E+00 (-0.8478068E+00)
number of electron 648.0000575 magnetization
augmentation part 60.1902802 magnetization
Broyden mixing:
rms(total) = 0.85279E+01 rms(broyden)= 0.85225E+01
rms(prec ) = 0.87122E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 171938.14567587
-Hartree energ DENC = -205143.73199393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1980.85436017
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.02527648
eigenvalues EBANDS = -9480.45066450
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1108.63677543 eV
energy without entropy = -1108.66205190 energy(sigma->0) = -1108.64520092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3544
total energy-change (2. order) : 0.1285946E+03 (-0.5680772E+02)
number of electron 648.0000482 magnetization
augmentation part 48.9973036 magnetization
Broyden mixing:
rms(total) = 0.38492E+01 rms(broyden)= 0.38467E+01
rms(prec ) = 0.38687E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1007
1.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 171938.14567587
-Hartree energ DENC = -206749.20553220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2077.18663198
PAW double counting = 51365.42513307 -50920.49989682
entropy T*S EENTRO = 0.03320535
eigenvalues EBANDS = -7816.21115255
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -980.04216141 eV
energy without entropy = -980.07536676 energy(sigma->0) = -980.05322986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4032
total energy-change (2. order) : 0.1123493E+01 (-0.1638814E+01)
number of electron 648.0000478 magnetization
augmentation part 48.2981858 magnetization
Broyden mixing:
rms(total) = 0.15470E+01 rms(broyden)= 0.15468E+01
rms(prec ) = 0.15645E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2629
1.2629 1.2629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 171938.14567587
-Hartree energ DENC = -207001.33044727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2089.03660391
PAW double counting = 71009.33736830 -70564.13360005
entropy T*S EENTRO = 0.03297974
eigenvalues EBANDS = -7575.09102296
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -978.91866858 eV
energy without entropy = -978.95164832 energy(sigma->0) = -978.92966182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) : 0.6671151E+00 (-0.1238638E+00)
number of electron 648.0000478 magnetization
augmentation part 48.4544218 magnetization
Broyden mixing:
rms(total) = 0.63473E+00 rms(broyden)= 0.63471E+00
rms(prec ) = 0.64575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5458
1.0852 1.0852 2.4669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 171938.14567587
-Hartree energ DENC = -207146.98504080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2094.24358313
PAW double counting = 81173.15940182 -80728.27536741
entropy T*S EENTRO = 0.02233704
eigenvalues EBANDS = -7433.64591707
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -978.25155353 eV
energy without entropy = -978.27389057 energy(sigma->0) = -978.25899921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3688
total energy-change (2. order) : 0.1504730E+00 (-0.5438702E-01)
number of electron 648.0000476 magnetization
augmentation part 48.3631284 magnetization
Broyden mixing:
rms(total) = 0.10489E+00 rms(broyden)= 0.10486E+00
rms(prec ) = 0.11109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4934
2.4838 1.4382 1.0259 1.0259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 171938.14567587
-Hartree energ DENC = -207327.95884029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2101.29669222
PAW double counting = 88892.44011322 -88448.23126711
entropy T*S EENTRO = 0.02111142
eigenvalues EBANDS = -7258.89833972
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -978.10108049 eV
energy without entropy = -978.12219191 energy(sigma->0) = -978.10811763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.7394612E-02 (-0.5522111E-02)
number of electron 648.0000476 magnetization
augmentation part 48.3100022 magnetization
Broyden mixing:
rms(total) = 0.61088E-01 rms(broyden)= 0.61066E-01
rms(prec ) = 0.66303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5045
2.5478 1.9743 1.0412 1.0412 0.9180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 171938.14567587
-Hartree energ DENC = -207371.75477123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2102.12999467
PAW double counting = 88345.61017329 -87901.34160294
entropy T*S EENTRO = 0.02089956
eigenvalues EBANDS = -7216.00261822
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -978.10847510 eV
energy without entropy = -978.12937466 energy(sigma->0) = -978.11544162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3592
total energy-change (2. order) :-0.4410053E-03 (-0.1299337E-02)
number of electron 648.0000477 magnetization
augmentation part 48.3259176 magnetization
Broyden mixing:
rms(total) = 0.23305E-01 rms(broyden)= 0.23297E-01
rms(prec ) = 0.29543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4953
2.5069 2.2055 1.1067 1.1067 0.9603 1.0855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 171938.14567587
-Hartree energ DENC = -207404.97271589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2102.40310742
PAW double counting = 87922.09409176 -87477.65461404
entropy T*S EENTRO = 0.02077310
eigenvalues EBANDS = -7183.22900822
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -978.10891610 eV
energy without entropy = -978.12968921 energy(sigma->0) = -978.11584047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3688
total energy-change (2. order) :-0.1075676E-02 (-0.7145434E-03)
number of electron 648.0000477 magnetization
augmentation part 48.3228672 magnetization
Broyden mixing:
rms(total) = 0.13148E-01 rms(broyden)= 0.13137E-01
rms(prec ) = 0.18938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5099
2.8202 2.4626 1.1513 1.1513 0.9224 1.0308 1.0308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 171938.14567587
-Hartree energ DENC = -207427.62266858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2102.55636947
PAW double counting = 87756.09095214 -87311.60489265
entropy T*S EENTRO = 0.02071779
eigenvalues EBANDS = -7160.77991970
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -978.10999178 eV
energy without entropy = -978.13070957 energy(sigma->0) = -978.11689771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3576
total energy-change (2. order) :-0.1802401E-02 (-0.1929022E-03)
number of electron 648.0000477 magnetization
augmentation part 48.3245730 magnetization
Broyden mixing:
rms(total) = 0.10109E-01 rms(broyden)= 0.10105E-01
rms(prec ) = 0.14043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5493
2.9904 2.5156 1.7607 1.0907 1.0907 0.8650 1.0407 1.0407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 171938.14567587
-Hartree energ DENC = -207450.06560952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2102.68140352
PAW double counting = 87667.95561727 -87223.41063949
entropy T*S EENTRO = 0.02063973
eigenvalues EBANDS = -7138.52265545
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -978.11179418 eV
energy without entropy = -978.13243391 energy(sigma->0) = -978.11867409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3688
total energy-change (2. order) :-0.3275201E-02 (-0.1649677E-03)
number of electron 648.0000477 magnetization
augmentation part 48.3230530 magnetization
Broyden mixing:
rms(total) = 0.60105E-02 rms(broyden)= 0.60054E-02
rms(prec ) = 0.89485E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6565
3.6649 2.6773 2.3613 1.0841 1.0841 1.0957 1.0957 0.9920 0.8533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 171938.14567587
-Hartree energ DENC = -207468.10588770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2102.73891328
PAW double counting = 87704.24786694 -87259.68953867
entropy T*S EENTRO = 0.02059269
eigenvalues EBANDS = -7120.55646569
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -978.11506938 eV
energy without entropy = -978.13566207 energy(sigma->0) = -978.12193361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3752
total energy-change (2. order) :-0.4708143E-02 (-0.1578392E-03)
number of electron 648.0000477 magnetization
augmentation part 48.3200013 magnetization
Broyden mixing:
rms(total) = 0.36881E-02 rms(broyden)= 0.36805E-02
rms(prec ) = 0.49297E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6831
4.2936 2.6656 2.3011 1.4785 1.0656 1.0656 1.0409 1.0409 0.9006 0.9782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 171938.14567587
-Hartree energ DENC = -207488.50637676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2102.79112374
PAW double counting = 87756.51336417 -87311.95467060
entropy T*S EENTRO = 0.02056552
eigenvalues EBANDS = -7100.21323335
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -978.11977753 eV
energy without entropy = -978.14034305 energy(sigma->0) = -978.12663270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3608
total energy-change (2. order) :-0.1827015E-02 (-0.1071278E-03)
number of electron 648.0000477 magnetization
augmentation part 48.3203217 magnetization
Broyden mixing:
rms(total) = 0.43766E-02 rms(broyden)= 0.43726E-02
rms(prec ) = 0.48958E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6125
4.6092 2.7310 2.3480 1.5915 1.0133 1.0133 0.9323 1.0331 1.0286 1.0286
0.4088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 171938.14567587
-Hartree energ DENC = -207495.62414196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2102.79169780
PAW double counting = 87746.21796295 -87301.65899462
entropy T*S EENTRO = 0.02054070
eigenvalues EBANDS = -7093.09811917
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -978.12160454 eV
energy without entropy = -978.14214524 energy(sigma->0) = -978.12845144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3544
total energy-change (2. order) :-0.6415052E-03 (-0.7792439E-05)
number of electron 648.0000477 magnetization
augmentation part 48.3202544 magnetization
Broyden mixing:
rms(total) = 0.30231E-02 rms(broyden)= 0.30224E-02
rms(prec ) = 0.34548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6738
5.2286 2.7071 2.5098 1.6313 0.9858 0.9858 1.0570 1.0570 0.8058 1.0742
1.0742 0.9687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 171938.14567587
-Hartree energ DENC = -207498.36096014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2102.79010532
PAW double counting = 87750.82877127 -87306.27121045
entropy T*S EENTRO = 0.02053611
eigenvalues EBANDS = -7090.35893790
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -978.12224605 eV
energy without entropy = -978.14278215 energy(sigma->0) = -978.12909141
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----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3392
total energy-change (2. order) :-0.1009219E-02 (-0.1120743E-04)
number of electron 648.0000477 magnetization
augmentation part 48.3210048 magnetization
Broyden mixing:
rms(total) = 0.13156E-02 rms(broyden)= 0.13135E-02
rms(prec ) = 0.16409E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7368
6.2296 2.9671 2.5300 1.5414 1.5414 1.0197 1.0197 1.1327 1.1327 0.9113
0.9120 0.9120 0.7285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 171938.14567587
-Hartree energ DENC = -207501.92089662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2102.78572607
PAW double counting = 87756.70209553 -87312.14478043
entropy T*S EENTRO = 0.02053493
eigenvalues EBANDS = -7086.79538449
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -978.12325526 eV
energy without entropy = -978.14379019 energy(sigma->0) = -978.13010024
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----------------------------------------- Iteration 1( 19) ---------------------------------------