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 23:27:22
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 0.125 0.130 0.522- 39 1.61 36 1.68 54 1.68 53 1.73
2 0.380 0.123 0.260- 83 1.63 37 1.65 45 1.65 59 1.66
3 0.105 0.366 0.575- 39 1.55 55 1.64 44 1.76 79 1.83
4 0.316 0.375 0.217- 43 1.64 37 1.64 111 1.65 40 1.66
5 0.354 0.375 0.624- 44 1.46 42 1.67 38 1.75 41 1.75
6 0.129 0.123 0.313- 49 1.63 47 1.63 46 1.63 45 1.64
7 0.375 0.122 0.466- 53 1.64 48 1.64 91 1.65 69 1.67
8 0.123 0.376 0.362- 66 1.62 52 1.62 49 1.63 88 1.63
9 0.371 0.373 0.414- 51 1.63 52 1.64 50 1.64 48 1.65
10 0.118 0.608 0.523- 55 1.56 73 1.68 72 1.69 58 1.69
11 0.376 0.625 0.260- 102 1.64 64 1.65 56 1.65 40 1.66
12 0.123 0.872 0.573- 36 1.65 58 1.68 63 1.70 98 1.71
13 0.313 0.875 0.218- 62 1.64 56 1.64 112 1.66 59 1.67
14 0.386 0.875 0.622- 61 1.57 63 1.66 60 1.72 57 1.72
15 0.127 0.628 0.312- 65 1.63 66 1.63 64 1.63 68 1.65
16 0.370 0.621 0.469- 72 1.64 110 1.64 50 1.65 67 1.65
17 0.124 0.876 0.367- 71 1.60 107 1.63 47 1.65 68 1.65
18 0.380 0.868 0.414- 67 1.64 71 1.65 70 1.67 69 1.68
19 0.618 0.120 0.521- 74 1.56 91 1.61 90 1.63 76 1.68
20 0.880 0.129 0.260- 82 1.63 96 1.65 46 1.65 75 1.65
21 0.589 0.383 0.573- 42 1.62 92 1.71 76 1.73 81 1.79
22 0.813 0.378 0.216- 80 1.63 77 1.65 113 1.66 75 1.66
23 0.629 0.127 0.313- 86 1.61 84 1.64 83 1.65 82 1.66
24 0.871 0.130 0.471- 54 1.62 85 1.65 90 1.66 106 1.66
25 0.624 0.375 0.364- 103 1.62 86 1.62 89 1.63 51 1.64
26 0.873 0.376 0.415- 89 1.62 87 1.64 85 1.65 88 1.65
27 0.620 0.635 0.520- 95 1.52 109 1.61 110 1.62 92 1.65
28 0.879 0.627 0.259- 101 1.62 65 1.65 77 1.65 93 1.65
29 0.626 0.877 0.572- 100 1.57 61 1.58 74 1.65 95 1.67
30 0.813 0.880 0.219- 99 1.63 93 1.64 114 1.65 96 1.66
31 0.868 0.921 0.623- 97 1.63 98 1.69 100 1.70 94 1.74
32 0.630 0.621 0.311- 103 1.63 105 1.64 101 1.64 102 1.66
33 0.870 0.625 0.469- 73 1.62 87 1.64 104 1.65 109 1.66
34 0.630 0.871 0.360- 105 1.61 84 1.63 108 1.66 70 1.69
35 0.872 0.878 0.418- 104 1.64 108 1.64 107 1.64 106 1.65
36 0.128 0.001 0.548- 12 1.65 1 1.68
37 0.375 0.249 0.233- 4 1.64 2 1.65
38 0.390 0.236 0.645- 135 1.54 5 1.75
39 0.125 0.247 0.552- 3 1.55 1 1.61
40 0.380 0.501 0.232- 4 1.66 11 1.66
41 0.385 0.518 0.643- 134 1.50 5 1.75
42 0.450 0.369 0.584- 21 1.62 5 1.67
43 0.178 0.389 0.233- 117 0.98 4 1.64
44 0.236 0.373 0.605- 5 1.46 3 1.76
45 0.256 0.117 0.288- 6 1.64 2 1.65
46 0.011 0.124 0.283- 6 1.63 20 1.65
47 0.125 0.001 0.340- 6 1.63 17 1.65
48 0.358 0.248 0.441- 7 1.64 9 1.65
49 0.124 0.250 0.337- 8 1.63 6 1.63
50 0.365 0.499 0.440- 9 1.64 16 1.65
51 0.500 0.370 0.391- 9 1.63 25 1.64
52 0.248 0.376 0.387- 8 1.62 9 1.64
53 0.250 0.110 0.492- 7 1.64 1 1.73
54 0.000 0.123 0.493- 24 1.62 1 1.68
55 0.108 0.492 0.550- 10 1.56 3 1.64
56 0.378 0.751 0.233- 13 1.64 11 1.65
57 0.382 0.736 0.645- 134 1.47 14 1.72
58 0.128 0.742 0.547- 12 1.68 10 1.69
59 0.384 0.999 0.232- 2 1.66 13 1.67
60 0.381 0.014 0.645- 135 1.47 14 1.72
61 0.509 0.875 0.599- 14 1.57 29 1.58
62 0.178 0.868 0.237- 118 0.98 13 1.64
63 0.252 0.873 0.601- 14 1.66 12 1.70
64 0.254 0.628 0.288- 15 1.63 11 1.65
65 0.007 0.621 0.284- 15 1.63 28 1.65
66 0.126 0.503 0.338- 8 1.62 15 1.63
67 0.372 0.751 0.444- 18 1.64 16 1.65
68 0.119 0.752 0.340- 17 1.65 15 1.65
69 0.402 0.999 0.439- 7 1.67 18 1.68
70 0.497 0.846 0.383- 18 1.67 34 1.69
71 0.245 0.878 0.393- 17 1.60 18 1.65
72 0.244 0.618 0.495- 16 1.64 10 1.69
73 0.993 0.629 0.495- 33 1.62 10 1.68
74 0.617 0.996 0.543- 19 1.56 29 1.65
75 0.881 0.256 0.234- 20 1.65 22 1.66
76 0.610 0.254 0.544- 19 1.68 21 1.73
77 0.872 0.507 0.230- 28 1.65 22 1.65
78 0.954 0.335 0.683- 116 1.35
79 0.985 0.359 0.613- 116 1.31 3 1.83
80 0.675 0.360 0.231- 119 0.99 22 1.63
81 0.638 0.448 0.620- 21 1.79
82 0.759 0.125 0.288- 20 1.63 23 1.66
83 0.508 0.124 0.283- 2 1.63 23 1.65
84 0.624 0.003 0.339- 34 1.63 23 1.64
85 0.877 0.252 0.442- 26 1.65 24 1.65
86 0.626 0.252 0.337- 23 1.61 25 1.62
87 0.875 0.502 0.441- 33 1.64 26 1.64
88 1.000 0.377 0.389- 8 1.63 26 1.65
89 0.748 0.374 0.391- 26 1.62 25 1.63
90 0.749 0.141 0.500- 19 1.63 24 1.66
91 0.499 0.133 0.493- 19 1.61 7 1.65
92 0.621 0.503 0.542- 27 1.65 21 1.71
93 0.880 0.758 0.236- 30 1.64 28 1.65
94 0.902 0.855 0.671- 31 1.74
95 0.622 0.751 0.545- 27 1.52 29 1.67
96 0.882 0.006 0.232- 20 1.65 30 1.66
97 0.912 0.059 0.621- 31 1.63
98 0.987 0.871 0.596- 31 1.69 12 1.71
99 0.679 0.873 0.238- 120 0.98 30 1.63
100 0.745 0.874 0.597- 29 1.57 31 1.70
101 0.757 0.616 0.286- 28 1.62 32 1.64
102 0.505 0.619 0.284- 11 1.64 32 1.66
103 0.623 0.499 0.339- 25 1.62 32 1.63
104 0.868 0.754 0.444- 35 1.64 33 1.65
105 0.642 0.753 0.332- 34 1.61 32 1.64
106 0.862 1.000 0.447- 35 1.65 24 1.66
107 0.004 0.883 0.396- 17 1.63 35 1.64
108 0.753 0.876 0.389- 35 1.64 34 1.66
109 0.744 0.618 0.496- 27 1.61 33 1.66
110 0.497 0.619 0.494- 27 1.62 16 1.64
111 0.333 0.368 0.166- 121 0.94 4 1.65
112 0.315 0.875 0.167- 122 0.94 13 1.66
113 0.835 0.378 0.166- 123 0.95 22 1.66
114 0.818 0.875 0.168- 124 0.94 30 1.65
115 0.826 0.509 0.652- 116 1.78
116 0.937 0.397 0.648- 79 1.31 78 1.35 115 1.78
117 0.120 0.326 0.226- 43 0.98
118 0.116 0.922 0.228- 62 0.98
119 0.615 0.423 0.227- 80 0.99
120 0.617 0.929 0.229- 99 0.98
121 0.316 0.439 0.152- 111 0.94
122 0.345 0.944 0.154- 112 0.94
123 0.846 0.457 0.155- 113 0.95
124 0.836 0.947 0.154- 114 0.94
125 0.238 0.121 0.625- 135 1.11
126 0.277 0.630 0.680- 134 1.11
127 0.238 0.636 0.624- 134 1.11
128 0.278 0.122 0.681- 135 1.12
129 0.955 0.408 0.717-
130 0.844 0.700 0.658-
131 0.862 0.117 0.651-
132 0.698 0.460 0.675-
133 0.918 0.439 0.564-
134 0.309 0.628 0.648- 126 1.11 127 1.11 57 1.47 41 1.50
135 0.310 0.124 0.648- 125 1.11 128 1.12 60 1.47 38 1.54
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)
0.124706730 0.130393540 0.522344110
0.379588480 0.123321790 0.259700750
0.105201630 0.365580980 0.574990400
0.315605490 0.374755650 0.216664080
0.354393690 0.375143690 0.623996950
0.129274950 0.122934580 0.312857110
0.374797670 0.122066200 0.466203430
0.122779830 0.376412160 0.362041230
0.371412700 0.373484630 0.414267560
0.117763780 0.608148060 0.522968500
0.376452880 0.625155780 0.259731950
0.123478710 0.872339740 0.572974570
0.312937630 0.874794030 0.217848300
0.385948680 0.875481510 0.622365470
0.126531580 0.627830780 0.312375500
0.369609930 0.621192390 0.468612170
0.123595100 0.876149260 0.367176250
0.379607120 0.868321190 0.414174130
0.618397990 0.120184280 0.520922190
0.880152700 0.128804610 0.259973240
0.589340820 0.382966500 0.572691130
0.813400450 0.377791850 0.216430570
0.629416880 0.127299200 0.312616260
0.870992880 0.129732500 0.470972840
0.624082390 0.374899350 0.363916110
0.873174300 0.376017700 0.415243840
0.619524110 0.635196970 0.519666240
0.878697800 0.627138140 0.259356270
0.625643920 0.876945530 0.572245890
0.813297720 0.879539860 0.219048860
0.868403620 0.920788030 0.623294070
0.629923100 0.620538070 0.311021960
0.869513420 0.624930400 0.468774580
0.629933870 0.870746670 0.360029520
0.872390470 0.878340140 0.417781970
0.127613210 0.000790630 0.548194810
0.374714420 0.249127430 0.233078260
0.390310450 0.235560290 0.644586830
0.124939530 0.246679460 0.551601570
0.379538630 0.500701790 0.231804810
0.384994330 0.517811830 0.643479870
0.449879480 0.369000080 0.584460950
0.177774580 0.389319490 0.232740880
0.236354690 0.373435460 0.604735920
0.256429980 0.117350270 0.287792960
0.010845350 0.123670510 0.283495050
0.124532280 0.000624680 0.340104850
0.357555610 0.247636780 0.440562440
0.123742930 0.250132760 0.337163540
0.364652670 0.499151680 0.440334270
0.500237770 0.370480020 0.390822130
0.248253090 0.375528240 0.386983050
0.250121050 0.110213120 0.492185820
0.000206020 0.123419710 0.493288300
0.107618510 0.491913670 0.549502620
0.377889220 0.750917010 0.233039120
0.381772640 0.736444000 0.645163670
0.127577380 0.742225150 0.546936330
0.383575270 0.999401900 0.231639080
0.381288240 0.014412230 0.644575810
0.508705270 0.874886180 0.599248820
0.178342770 0.867734100 0.237245420
0.251538780 0.873163070 0.600992700
0.253948660 0.627925550 0.287933730
0.006617550 0.620555450 0.284230290
0.125631840 0.503095180 0.338017330
0.371540320 0.750993090 0.444361980
0.118761880 0.752472130 0.339674940
0.401703670 0.998807650 0.438886830
0.497197240 0.846058590 0.383176390
0.245138320 0.877525370 0.393300410
0.244457840 0.617993740 0.494931450
0.993429700 0.628755690 0.494792930
0.616860480 0.995807190 0.542500550
0.880662960 0.255614540 0.233815270
0.609679560 0.253911160 0.544015340
0.871906760 0.506642960 0.230300460
0.954074490 0.335172580 0.682903700
0.984586150 0.359138470 0.613055850
0.675195300 0.359656320 0.231416890
0.637759380 0.448069660 0.620198420
0.759096510 0.124836990 0.287739640
0.508290410 0.123588580 0.283413990
0.624463400 0.002811640 0.339146460
0.876974390 0.251821040 0.442432020
0.625674440 0.252037100 0.337425070
0.875164690 0.501836730 0.441422200
0.999678520 0.376816780 0.389107850
0.747563110 0.374334990 0.390709460
0.748886550 0.140639480 0.499816580
0.499214100 0.132886860 0.493423860
0.620515480 0.503305650 0.542030850
0.879675940 0.757708160 0.235512450
0.901627010 0.855436930 0.670525550
0.622247910 0.750540830 0.544646260
0.881607430 0.006350930 0.231676410
0.912403950 0.059312830 0.621195900
0.986603210 0.870759830 0.596063290
0.678939660 0.873194780 0.238414160
0.745240560 0.874491310 0.597445580
0.756520840 0.615949400 0.285620240
0.505196250 0.619028580 0.283594370
0.623310160 0.499423250 0.338590440
0.867977790 0.753952620 0.444276550
0.642145410 0.752905840 0.332021310
0.861621870 0.999501810 0.446552000
0.004402010 0.882970460 0.395727980
0.752735460 0.876499150 0.388638500
0.743664680 0.618227200 0.495519260
0.497015080 0.618854260 0.493846520
0.332613800 0.367679510 0.165989950
0.315153030 0.874929950 0.166766290
0.834995260 0.378187150 0.165770880
0.817872260 0.874723100 0.168145000
0.825642600 0.509334760 0.651717590
0.937072740 0.397277070 0.647522070
0.119660620 0.326430080 0.226346240
0.115657960 0.921731180 0.227721300
0.615241660 0.423096820 0.226890530
0.616668280 0.928930940 0.229267550
0.316069450 0.439195800 0.151617910
0.345452170 0.943871750 0.153755630
0.846263800 0.456783840 0.155359590
0.835817420 0.946617930 0.154267280
0.237538270 0.121250960 0.625122240
0.276535600 0.630362500 0.679986120
0.238080430 0.635584650 0.623896760
0.277609500 0.122223130 0.681033440
0.954521270 0.407654020 0.717027130
0.844393220 0.700067750 0.658254660
0.862293760 0.117145910 0.650769250
0.698276990 0.459528570 0.675267440
0.918326450 0.438865410 0.563583200
0.309097050 0.627894180 0.647705110
0.310008370 0.124208320 0.648380620
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)
0.12470673 0.13039354 0.52234411
0.37958848 0.12332179 0.25970075
0.10520163 0.36558098 0.57499040
0.31560549 0.37475565 0.21666408
0.35439369 0.37514369 0.62399695
0.12927495 0.12293458 0.31285711
0.37479767 0.12206620 0.46620343
0.12277983 0.37641216 0.36204123
0.37141270 0.37348463 0.41426756
0.11776378 0.60814806 0.52296850
0.37645288 0.62515578 0.25973195
0.12347871 0.87233974 0.57297457
0.31293763 0.87479403 0.21784830
0.38594868 0.87548151 0.62236547
0.12653158 0.62783078 0.31237550
0.36960993 0.62119239 0.46861217
0.12359510 0.87614926 0.36717625
0.37960712 0.86832119 0.41417413
0.61839799 0.12018428 0.52092219
0.88015270 0.12880461 0.25997324
0.58934082 0.38296650 0.57269113
0.81340045 0.37779185 0.21643057
0.62941688 0.12729920 0.31261626
0.87099288 0.12973250 0.47097284
0.62408239 0.37489935 0.36391611
0.87317430 0.37601770 0.41524384
0.61952411 0.63519697 0.51966624
0.87869780 0.62713814 0.25935627
0.62564392 0.87694553 0.57224589
0.81329772 0.87953986 0.21904886
0.86840362 0.92078803 0.62329407
0.62992310 0.62053807 0.31102196
0.86951342 0.62493040 0.46877458
0.62993387 0.87074667 0.36002952
0.87239047 0.87834014 0.41778197
0.12761321 0.00079063 0.54819481
0.37471442 0.24912743 0.23307826
0.39031045 0.23556029 0.64458683
0.12493953 0.24667946 0.55160157
0.37953863 0.50070179 0.23180481
0.38499433 0.51781183 0.64347987
0.44987948 0.36900008 0.58446095
0.17777458 0.38931949 0.23274088
0.23635469 0.37343546 0.60473592
0.25642998 0.11735027 0.28779296
0.01084535 0.12367051 0.28349505
0.12453228 0.00062468 0.34010485
0.35755561 0.24763678 0.44056244
0.12374293 0.25013276 0.33716354
0.36465267 0.49915168 0.44033427
0.50023777 0.37048002 0.39082213
0.24825309 0.37552824 0.38698305
0.25012105 0.11021312 0.49218582
0.00020602 0.12341971 0.49328830
0.10761851 0.49191367 0.54950262
0.37788922 0.75091701 0.23303912
0.38177264 0.73644400 0.64516367
0.12757738 0.74222515 0.54693633
0.38357527 0.99940190 0.23163908
0.38128824 0.01441223 0.64457581
0.50870527 0.87488618 0.59924882
0.17834277 0.86773410 0.23724542
0.25153878 0.87316307 0.60099270
0.25394866 0.62792555 0.28793373
0.00661755 0.62055545 0.28423029
0.12563184 0.50309518 0.33801733
0.37154032 0.75099309 0.44436198
0.11876188 0.75247213 0.33967494
0.40170367 0.99880765 0.43888683
0.49719724 0.84605859 0.38317639
0.24513832 0.87752537 0.39330041
0.24445784 0.61799374 0.49493145
0.99342970 0.62875569 0.49479293
0.61686048 0.99580719 0.54250055
0.88066296 0.25561454 0.23381527
0.60967956 0.25391116 0.54401534
0.87190676 0.50664296 0.23030046
0.95407449 0.33517258 0.68290370
0.98458615 0.35913847 0.61305585
0.67519530 0.35965632 0.23141689
0.63775938 0.44806966 0.62019842
0.75909651 0.12483699 0.28773964
0.50829041 0.12358858 0.28341399
0.62446340 0.00281164 0.33914646
0.87697439 0.25182104 0.44243202
0.62567444 0.25203710 0.33742507
0.87516469 0.50183673 0.44142220
0.99967852 0.37681678 0.38910785
0.74756311 0.37433499 0.39070946
0.74888655 0.14063948 0.49981658
0.49921410 0.13288686 0.49342386
0.62051548 0.50330565 0.54203085
0.87967594 0.75770816 0.23551245
0.90162701 0.85543693 0.67052555
0.62224791 0.75054083 0.54464626
0.88160743 0.00635093 0.23167641
0.91240395 0.05931283 0.62119590
0.98660321 0.87075983 0.59606329
0.67893966 0.87319478 0.23841416
0.74524056 0.87449131 0.59744558
0.75652084 0.61594940 0.28562024
0.50519625 0.61902858 0.28359437
0.62331016 0.49942325 0.33859044
0.86797779 0.75395262 0.44427655
0.64214541 0.75290584 0.33202131
0.86162187 0.99950181 0.44655200
0.00440201 0.88297046 0.39572798
0.75273546 0.87649915 0.38863850
0.74366468 0.61822720 0.49551926
0.49701508 0.61885426 0.49384652
0.33261380 0.36767951 0.16598995
0.31515303 0.87492995 0.16676629
0.83499526 0.37818715 0.16577088
0.81787226 0.87472310 0.16814500
0.82564260 0.50933476 0.65171759
0.93707274 0.39727707 0.64752207
0.11966062 0.32643008 0.22634624
0.11565796 0.92173118 0.22772130
0.61524166 0.42309682 0.22689053
0.61666828 0.92893094 0.22926755
0.31606945 0.43919580 0.15161791
0.34545217 0.94387175 0.15375563
0.84626380 0.45678384 0.15535959
0.83581742 0.94661793 0.15426728
0.23753827 0.12125096 0.62512224
0.27653560 0.63036250 0.67998612
0.23808043 0.63558465 0.62389676
0.27760950 0.12222313 0.68103344
0.95452127 0.40765402 0.71702713
0.84439322 0.70006775 0.65825466
0.86229376 0.11714591 0.65076925
0.69827699 0.45952857 0.67526744
0.91832645 0.43886541 0.56358320
0.30909705 0.62789418 0.64770511
0.31000837 0.12420832 0.64838062
position of ions in cartesian coordinates (Angst):
1.39671538 1.46040765 16.92394916
4.25139098 1.38120405 8.41430430
1.17825826 4.09450698 18.62968896
3.53478149 4.19726328 7.01991619
3.96920933 4.20160933 20.21750118
1.44787944 1.37686730 10.13657036
4.19773390 1.36714144 15.10499113
1.37513410 4.21581619 11.73013585
4.15982224 4.18302786 13.42226894
1.31895434 6.81125827 16.94417940
4.21627226 7.00174474 8.41531518
1.38296155 9.77020509 18.56437607
3.50490146 9.79769314 7.05828492
4.32262522 9.80539291 20.16464123
1.41715370 7.03170474 10.12096620
4.13963122 6.95735477 15.18303431
1.38426512 9.81287171 11.89651050
4.25159974 9.72519733 13.41924181
6.92605749 1.34606394 16.87787896
9.85771024 1.44261163 8.42313298
6.60061718 4.28922480 18.55519261
9.11008504 4.23126872 7.01235047
7.04946906 1.42575104 10.12876682
9.75512026 1.45300400 15.25952002
6.98972277 4.19887272 11.79088196
9.77955216 4.21139824 13.45390042
6.93867003 7.11420606 16.83718618
9.84141536 7.02394717 8.40314315
7.00721190 9.82178994 18.54076684
9.10893446 9.85084643 7.09718306
9.72612054 10.31282594 20.19472787
7.05513872 6.95002638 10.07711150
9.73855030 6.99922048 15.18829639
7.05525934 9.75236270 11.66495645
9.77077326 9.83740957 13.53613583
1.42926795 0.00885506 17.76151184
4.19680150 2.79022722 7.55173562
4.37147704 2.63827525 20.88461329
1.39932274 2.76280995 17.87189087
4.25083266 5.60786005 7.51047584
4.31193650 5.79949250 20.84874779
5.03865018 4.13280090 18.93653478
1.99107530 4.36037829 7.54080451
2.64717253 4.18247715 19.59344381
2.87201578 1.31432302 9.32449190
0.12146792 1.38510971 9.18523962
1.39476154 0.00699642 11.01939714
4.00462283 2.77353194 14.27422306
1.38592082 2.80148691 10.92409870
4.08410990 5.59049882 14.26683035
5.60266302 4.14937622 12.66263701
2.78043461 4.20591629 12.53825082
2.80135576 1.23438694 15.94682057
0.00230742 1.38230075 15.98254092
1.20532731 5.50943310 17.80388489
4.23235926 8.41027051 7.55046749
4.27585357 8.24817280 20.90330291
1.42886666 8.31292168 17.72073709
4.29604302 11.19330128 7.50510619
4.27042829 0.16141698 20.88425624
5.69749902 9.79872522 19.41566177
1.99743902 9.71862192 7.68675161
2.81723434 9.77942638 19.47216348
2.84422499 7.03276616 9.32905285
0.07411656 6.95022104 9.20906140
1.40707661 5.63466602 10.95176149
4.16125158 8.41112261 14.39732815
1.33013306 8.42768786 11.00546806
4.49908110 11.18664568 14.21993329
5.56860909 9.47585621 12.41491504
2.74554918 9.82828414 12.74293328
2.73792781 6.92152989 16.03577898
11.12641264 7.04206373 16.03129093
6.90883738 11.15304053 17.57701782
9.86342515 2.86288285 7.57561475
6.82841107 2.84380499 17.62609702
9.76535571 5.67440115 7.46173490
10.68563429 3.75393290 22.12607988
11.02736488 4.02235086 19.86300954
7.56218736 4.02815078 7.49790724
7.14290506 5.01838019 20.09442881
8.50188091 1.39817429 9.32276434
5.69285259 1.38419210 9.18261328
6.99399008 0.03149037 10.98834530
9.82211317 2.82039565 14.33479745
7.00755373 2.82281552 10.93257227
9.80184453 5.62057138 14.30207928
11.19639942 4.22034794 12.60709434
8.37270683 4.19255189 12.65898650
8.38752936 1.57516218 16.19405719
5.59119792 1.48833283 15.98693306
6.94977338 5.63702328 17.56179954
9.85237053 8.48633139 7.63060338
10.09822251 9.58089362 21.72502782
6.96917659 8.40605730 17.64653882
9.87400322 0.07113042 7.50631568
10.21892424 0.66430370 20.12674716
11.04995595 9.75251010 19.31245060
7.60412419 9.77978154 7.72461878
8.34669427 9.79430267 19.35723679
8.47303341 6.89863328 9.25409578
5.65819800 6.93312010 9.18845759
6.98107379 5.59354040 10.97033026
9.72135125 8.44426934 14.39456022
7.19202859 8.43254541 10.75749044
9.65016494 11.19442027 14.46828480
0.04930251 9.88926915 12.82158655
8.43063715 9.81679048 12.59188740
8.32904442 6.92414464 16.05482402
5.56656890 6.93116771 16.00062725
3.72527456 4.11801051 5.37807438
3.52971394 9.79921544 5.40322780
9.35194691 4.23569608 5.37097651
9.16016931 9.79689872 5.44789800
9.24719712 5.70454931 21.11564992
10.49521469 4.44950318 20.97971507
1.34019894 3.65601690 7.33361818
1.29536915 10.32338922 7.37817012
6.89070659 4.73868438 7.35125317
6.90668474 10.40402653 7.42826862
3.53997784 4.91899296 4.91242028
3.86906430 10.57136360 4.98168241
9.47815456 5.11597901 5.03365072
9.36115510 10.60212082 4.99825987
2.66042862 1.35801075 20.25396058
3.09719872 7.06006000 22.03155029
2.66650082 7.11854808 20.21425502
3.10922640 1.36889906 22.06548346
10.69063822 4.56572502 23.23167901
9.45720406 7.84075880 21.32745098
9.65769011 1.31203419 21.08492370
7.82070229 5.14671998 21.87866506
10.28525624 4.91529259 18.26009568
3.46188696 7.03241482 20.98564556
3.47209374 1.39113318 21.00753209
--------------------------------------------------------------------------------------------------------
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 650564. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 13857. 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 1337
Maximum index for augmentation-charges 1024 (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 : 3560
total energy-change (2. order) : 0.5493564E+04 (-0.2523874E+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 = 173885.81079818
-Hartree energ DENC = -207159.90170789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1976.60319030
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = -0.00234624
eigenvalues EBANDS = -2805.46619550
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5493.56430934 eV
energy without entropy = 5493.56665557 energy(sigma->0) = 5493.56509142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4176
total energy-change (2. order) :-0.5648525E+04 (-0.5509536E+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 = 173885.81079818
-Hartree energ DENC = -207159.90170789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1976.60319030
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.00350304
eigenvalues EBANDS = -8453.99671546
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -154.96036134 eV
energy without entropy = -154.96386438 energy(sigma->0) = -154.96152902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3616
total energy-change (2. order) :-0.9076188E+03 (-0.9022924E+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 = 173885.81079818
-Hartree energ DENC = -207159.90170789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1976.60319030
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.01179059
eigenvalues EBANDS = -9361.62382403
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1062.57918236 eV
energy without entropy = -1062.59097295 energy(sigma->0) = -1062.58311256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3632
total energy-change (2. order) :-0.2722691E+02 (-0.2713041E+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 = 173885.81079818
-Hartree energ DENC = -207159.90170789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1976.60319030
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.01159690
eigenvalues EBANDS = -9388.85053850
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1089.80609052 eV
energy without entropy = -1089.81768742 energy(sigma->0) = -1089.80995615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3848
total energy-change (2. order) :-0.8693445E+00 (-0.8682687E+00)
number of electron 648.0000711 magnetization
augmentation part 59.9044417 magnetization
Broyden mixing:
rms(total) = 0.85617E+01 rms(broyden)= 0.85562E+01
rms(prec ) = 0.87545E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 173885.81079818
-Hartree energ DENC = -207159.90170789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1976.60319030
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.01159719
eigenvalues EBANDS = -9389.71988329
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1090.67543502 eV
energy without entropy = -1090.68703221 energy(sigma->0) = -1090.67930075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3536
total energy-change (2. order) : 0.1266537E+03 (-0.6381709E+02)
number of electron 648.0000643 magnetization
augmentation part 47.9628436 magnetization
Broyden mixing:
rms(total) = 0.41497E+01 rms(broyden)= 0.41460E+01
rms(prec ) = 0.41942E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0119
1.0119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 173885.81079818
-Hartree energ DENC = -208761.59168276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2072.81749909
PAW double counting = 51220.13817030 -50774.88885921
entropy T*S EENTRO = 0.01444271
eigenvalues EBANDS = -7731.40587279
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.02173060 eV
energy without entropy = -964.03617331 energy(sigma->0) = -964.02654484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4184
total energy-change (2. order) :-0.1253120E+00 (-0.8262294E+01)
number of electron 648.0000586 magnetization
augmentation part 48.2259466 magnetization
Broyden mixing:
rms(total) = 0.21487E+01 rms(broyden)= 0.21464E+01
rms(prec ) = 0.22089E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0160
1.2381 0.7938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 173885.81079818
-Hartree energ DENC = -208962.43527720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2079.86321019
PAW double counting = 68626.60389799 -68179.92138998
entropy T*S EENTRO = 0.02972256
eigenvalues EBANDS = -7539.18177824
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -964.14704261 eV
energy without entropy = -964.17676517 energy(sigma->0) = -964.15695013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4640
total energy-change (2. order) : 0.4491586E+01 (-0.1670314E+01)
number of electron 648.0000641 magnetization
augmentation part 47.4719718 magnetization
Broyden mixing:
rms(total) = 0.14858E+01 rms(broyden)= 0.14826E+01
rms(prec ) = 0.15416E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0826
1.5733 1.1676 0.5068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 173885.81079818
-Hartree energ DENC = -209096.84675339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2086.33601183
PAW double counting = 77539.72329901 -77093.73707817
entropy T*S EENTRO = 0.04372159
eigenvalues EBANDS = -7406.06922945
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -959.65545652 eV
energy without entropy = -959.69917812 energy(sigma->0) = -959.67003039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3824
total energy-change (2. order) : 0.5954916E+00 (-0.3828803E+01)
number of electron 648.0000588 magnetization
augmentation part 48.0243669 magnetization
Broyden mixing:
rms(total) = 0.84131E+00 rms(broyden)= 0.83595E+00
rms(prec ) = 0.89035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0687
1.9336 1.1469 0.7758 0.4185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 173885.81079818
-Hartree energ DENC = -209203.54560422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2089.12030638
PAW double counting = 83855.66534598 -83409.48184710
entropy T*S EENTRO = 0.01239145
eigenvalues EBANDS = -7301.72512953
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -959.05996496 eV
energy without entropy = -959.07235642 energy(sigma->0) = -959.06409545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1524785E+01 (-0.1488159E+00)
number of electron 648.0000621 magnetization
augmentation part 47.8174154 magnetization
Broyden mixing:
rms(total) = 0.40260E+00 rms(broyden)= 0.39835E+00
rms(prec ) = 0.41636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0761
2.2309 1.1192 1.0474 0.6163 0.3667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 173885.81079818
-Hartree energ DENC = -209266.10422917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2091.70656304
PAW double counting = 86456.82819192 -86010.82029489
entropy T*S EENTRO = -0.06301574
eigenvalues EBANDS = -7239.97696700
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -957.53517977 eV
energy without entropy = -957.47216403 energy(sigma->0) = -957.51417452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4024
total energy-change (2. order) :-0.7878362E-01 (-0.1935485E+00)
number of electron 648.0000606 magnetization
augmentation part 47.8131784 magnetization
Broyden mixing:
rms(total) = 0.36274E+00 rms(broyden)= 0.36046E+00
rms(prec ) = 0.38239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0219
2.3744 1.2748 1.0820 0.6881 0.4150 0.2972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 173885.81079818
-Hartree energ DENC = -209320.46559670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2093.56222305
PAW double counting = 87662.58534870 -87216.70601445
entropy T*S EENTRO = -0.07993860
eigenvalues EBANDS = -7187.40455746
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -957.61396339 eV
energy without entropy = -957.53402479 energy(sigma->0) = -957.58731719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4320
total energy-change (2. order) : 0.1398530E+00 (-0.3573873E-01)
number of electron 648.0000616 magnetization
augmentation part 47.7371218 magnetization
Broyden mixing:
rms(total) = 0.20883E+00 rms(broyden)= 0.20659E+00
rms(prec ) = 0.21882E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0062
2.3873 1.5746 0.9689 0.7818 0.6300 0.4338 0.2669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 173885.81079818
-Hartree energ DENC = -209347.63139676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2094.23438570
PAW double counting = 87875.35736736 -87429.48591292
entropy T*S EENTRO = -0.07003509
eigenvalues EBANDS = -7160.77309073
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -957.47411037 eV
energy without entropy = -957.40407528 energy(sigma->0) = -957.45076534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3880
total energy-change (2. order) :-0.6163023E-01 (-0.6012526E-01)
number of electron 648.0000599 magnetization
augmentation part 47.8714406 magnetization
Broyden mixing:
rms(total) = 0.36095E+00 rms(broyden)= 0.35901E+00
rms(prec ) = 0.38787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9911
2.4562 1.9106 0.9628 0.9628 0.6920 0.3862 0.3402 0.2185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 173885.81079818
-Hartree energ DENC = -209366.96358129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2094.39249127
PAW double counting = 87615.03293550 -87169.10642231
entropy T*S EENTRO = -0.00775678
eigenvalues EBANDS = -7141.77797905
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -957.53574060 eV
energy without entropy = -957.52798382 energy(sigma->0) = -957.53315500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) : 0.4394348E-01 (-0.1237529E+00)
number of electron 648.0000623 magnetization
augmentation part 47.7090868 magnetization
Broyden mixing:
rms(total) = 0.34922E+00 rms(broyden)= 0.34540E+00
rms(prec ) = 0.36897E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9352
2.4779 1.9272 0.9051 0.8740 0.8740 0.4881 0.3399 0.3399 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 173885.81079818
-Hartree energ DENC = -209382.26441195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2094.66117875
PAW double counting = 87459.40870448 -87013.45145216
entropy T*S EENTRO = -0.03390735
eigenvalues EBANDS = -7126.70648096
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -957.49179712 eV
energy without entropy = -957.45788977 energy(sigma->0) = -957.48049467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3808
total energy-change (2. order) : 0.2270448E-01 (-0.6829606E-01)
number of electron 648.0000603 magnetization
augmentation part 47.8060100 magnetization
Broyden mixing:
rms(total) = 0.18216E+00 rms(broyden)= 0.17877E+00
rms(prec ) = 0.19222E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9530
2.5111 2.2215 1.0412 1.0412 0.8581 0.6874 0.4267 0.2758 0.2758 0.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 173885.81079818
-Hartree energ DENC = -209388.72402326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2094.69042194
PAW double counting = 87408.27349354 -86962.30183162
entropy T*S EENTRO = -0.05830032
eigenvalues EBANDS = -7120.24342499
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -957.46909264 eV
energy without entropy = -957.41079232 energy(sigma->0) = -957.44965920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3712
total energy-change (2. order) :-0.5959274E-02 (-0.1321100E-01)
number of electron 648.0000616 magnetization
augmentation part 47.7564049 magnetization
Broyden mixing:
rms(total) = 0.13362E+00 rms(broyden)= 0.13199E+00
rms(prec ) = 0.14108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9765
2.5425 2.2959 1.1659 1.1659 0.8989 0.8989 0.6441 0.4099 0.2667 0.2667
0.1859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 173885.81079818
-Hartree energ DENC = -209402.63382822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2094.76725377
PAW double counting = 87275.33649360 -86829.32296220
entropy T*S EENTRO = -0.04977415
eigenvalues EBANDS = -7106.46680679
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -957.47505192 eV
energy without entropy = -957.42527777 energy(sigma->0) = -957.45846053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3592
total energy-change (2. order) : 0.1371340E-02 (-0.5355778E-03)
number of electron 648.0000614 magnetization
augmentation part 47.7608312 magnetization
Broyden mixing:
rms(total) = 0.91487E-01 rms(broyden)= 0.91456E-01
rms(prec ) = 0.98573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0015
2.5263 2.5263 1.5851 0.9857 0.9857 0.8335 0.8335 0.6149 0.4112 0.2637
0.2637 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 173885.81079818
-Hartree energ DENC = -209414.93808078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2094.82041813
PAW double counting = 87234.91467203 -86788.87649488
entropy T*S EENTRO = -0.06127849
eigenvalues EBANDS = -7094.22748866
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -957.47368058 eV
energy without entropy = -957.41240209 energy(sigma->0) = -957.45325441
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