vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.06.20 09:02:44
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
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 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 7.94, 16.07] = [ 17.64, 72.34] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 7.937 159.560 0.97E-04 0.31E-03 0.13E-06
0 7 7.937 115.863 0.95E-04 0.31E-03 0.13E-06
1 7 7.937 88.339 0.40E-03 0.66E-03 0.12E-06
1 7 7.937 48.592 0.39E-03 0.64E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 7.87, 16.08] = [ 17.33, 72.37] Ry
Optimized for a Real-space Cutoff 1.85 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 7.867 18.925 0.30E-03 0.75E-03 0.10E-05
0 9 7.867 11.611 0.29E-03 0.73E-03 0.99E-06
1 8 7.867 4.196 0.27E-03 0.13E-02 0.91E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0052 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0868 (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 0.064 0.130 0.602- 13 2.35 100 2.38 4 2.39 5 2.40
2 0.188 0.125 0.404- 6 2.35 14 2.35 3 2.36 35 2.36
3 0.063 0.125 0.339- 2 2.36 98 2.36 15 2.36 7 2.36
4 0.190 0.133 0.669- 8 2.33 33 2.36 16 2.37 1 2.39
5 0.063 0.001 0.538- 6 2.39 102 2.39 25 2.39 1 2.40
6 0.188 0.000 0.469- 37 2.31 26 2.35 2 2.35 5 2.39
7 0.063 0.000 0.273- 3 2.36 27 2.36
8 0.136 0.004 0.712- 104 2.29 28 2.32 4 2.33
9 0.064 0.375 0.606- 13 2.37 21 2.37 108 2.38 12 2.39
10 0.188 0.375 0.404- 14 2.35 22 2.35 11 2.36 43 2.36
11 0.063 0.375 0.339- 10 2.36 106 2.36 23 2.36 15 2.36
12 0.194 0.366 0.669- 24 2.32 16 2.37 41 2.39 9 2.39
13 0.063 0.254 0.535- 1 2.35 14 2.35 110 2.36 9 2.37
14 0.188 0.250 0.469- 45 2.35 10 2.35 2 2.35 13 2.35
15 0.063 0.250 0.273- 3 2.36 11 2.36
16 0.229 0.249 0.738- 48 2.35 12 2.37 4 2.37
17 0.062 0.624 0.603- 21 2.36 29 2.36 20 2.37 116 2.40
18 0.188 0.625 0.404- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.063 0.625 0.339- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.192 0.623 0.665- 32 2.32 24 2.32 17 2.37 49 2.41
21 0.063 0.498 0.538- 17 2.36 9 2.37 22 2.39 118 2.39
22 0.188 0.500 0.469- 53 2.32 18 2.35 10 2.35 21 2.39
23 0.063 0.500 0.273- 11 2.36 19 2.36
24 0.257 0.496 0.701- 12 2.32 20 2.32 56 2.33
25 0.062 0.869 0.599- 29 2.33 28 2.36 124 2.37 5 2.39
26 0.188 0.875 0.404- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.063 0.875 0.339- 26 2.36 122 2.36 31 2.36 7 2.36
28 0.187 0.875 0.665- 8 2.32 32 2.34 25 2.36 57 2.38
29 0.063 0.746 0.534- 25 2.33 30 2.35 126 2.35 17 2.36
30 0.188 0.750 0.469- 29 2.35 26 2.35 18 2.35 61 2.35
31 0.063 0.750 0.273- 19 2.36 27 2.36
32 0.257 0.750 0.702- 20 2.32 64 2.33 28 2.34
33 0.312 0.120 0.600- 37 2.32 4 2.36 36 2.37 45 2.38
34 0.438 0.125 0.404- 38 2.35 46 2.35 35 2.36 67 2.36
35 0.313 0.125 0.339- 2 2.36 34 2.36 39 2.36 47 2.36
36 0.439 0.125 0.664- 40 2.34 48 2.34 65 2.36 33 2.37
37 0.312 0.001 0.531- 6 2.31 38 2.32 33 2.32 57 2.33
38 0.438 0.000 0.469- 37 2.32 34 2.35 58 2.35 69 2.38
39 0.313 0.000 0.273- 35 2.36 59 2.36
40 0.500 0.997 0.705- 72 2.33 60 2.34 36 2.34
41 0.313 0.375 0.596- 53 2.35 45 2.35 44 2.39 12 2.39
42 0.438 0.375 0.404- 46 2.35 54 2.35 43 2.36 75 2.36
43 0.313 0.375 0.339- 10 2.36 42 2.36 47 2.36 55 2.36
44 0.434 0.384 0.668- 48 2.32 56 2.37 73 2.38 41 2.39
45 0.312 0.246 0.534- 41 2.35 14 2.35 46 2.36 33 2.38
46 0.438 0.250 0.469- 34 2.35 42 2.35 45 2.36 77 2.36
47 0.313 0.250 0.273- 35 2.36 43 2.36
48 0.374 0.253 0.703- 44 2.32 36 2.34 16 2.35
49 0.316 0.626 0.595- 61 2.34 53 2.34 52 2.35 20 2.41
50 0.438 0.625 0.404- 54 2.35 62 2.35 51 2.36 83 2.36
51 0.313 0.625 0.339- 18 2.36 50 2.36 55 2.36 63 2.36
52 0.431 0.624 0.669- 49 2.35 64 2.38 56 2.39 81 2.39
53 0.313 0.500 0.532- 54 2.32 22 2.32 49 2.34 41 2.35
54 0.438 0.500 0.469- 53 2.32 50 2.35 42 2.35 85 2.39
55 0.313 0.500 0.273- 43 2.36 51 2.36
56 0.401 0.502 0.737- 24 2.33 44 2.37 52 2.39
57 0.313 0.882 0.600- 37 2.33 60 2.36 28 2.38 61 2.38
58 0.438 0.875 0.404- 38 2.35 62 2.35 59 2.36 91 2.36
59 0.313 0.875 0.339- 26 2.36 58 2.36 39 2.36 63 2.36
60 0.436 0.868 0.668- 40 2.34 57 2.36 64 2.37 89 2.40
61 0.313 0.755 0.534- 49 2.34 62 2.35 30 2.35 57 2.38
62 0.438 0.750 0.469- 61 2.35 58 2.35 50 2.35 93 2.36
63 0.313 0.750 0.273- 51 2.36 59 2.36
64 0.401 0.748 0.734- 32 2.33 60 2.37 52 2.38
65 0.564 0.132 0.599- 77 2.33 68 2.36 36 2.36 69 2.39
66 0.688 0.125 0.404- 70 2.35 78 2.35 67 2.36 99 2.36
67 0.563 0.125 0.339- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.684 0.118 0.669- 80 2.34 65 2.36 72 2.37 97 2.40
69 0.562 0.000 0.537- 38 2.38 70 2.39 65 2.39 89 2.40
70 0.688 0.000 0.469- 101 2.33 90 2.35 66 2.35 69 2.39
71 0.563 0.000 0.273- 67 2.36 91 2.36
72 0.646 0.999 0.735- 40 2.33 68 2.37 92 2.40
73 0.563 0.377 0.605- 85 2.37 77 2.37 44 2.38 76 2.38
74 0.688 0.375 0.404- 78 2.35 86 2.35 75 2.36 107 2.36
75 0.563 0.375 0.339- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.693 0.383 0.667- 80 2.33 105 2.37 88 2.38 73 2.38
77 0.563 0.256 0.535- 65 2.33 78 2.35 46 2.36 73 2.37
78 0.688 0.250 0.469- 66 2.35 74 2.35 77 2.35 109 2.36
79 0.563 0.250 0.273- 67 2.36 75 2.36
80 0.745 0.249 0.703- 112 2.31 76 2.33 68 2.34
81 0.562 0.625 0.607- 85 2.38 93 2.39 84 2.39 52 2.39
82 0.688 0.625 0.404- 86 2.35 94 2.35 83 2.36 115 2.36
83 0.563 0.625 0.339- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.693 0.622 0.669- 113 2.36 81 2.39 88 2.40 96 2.45
85 0.562 0.501 0.538- 73 2.37 81 2.38 54 2.39 86 2.40
86 0.688 0.500 0.469- 117 2.33 82 2.35 74 2.35 85 2.40
87 0.563 0.500 0.273- 75 2.36 83 2.36
88 0.725 0.501 0.737- 120 2.34 76 2.38 84 2.40
89 0.563 0.870 0.601- 93 2.35 92 2.37 69 2.40 60 2.40
90 0.688 0.875 0.404- 70 2.35 94 2.35 91 2.36 123 2.36
91 0.563 0.875 0.339- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.685 0.878 0.669- 89 2.37 121 2.38 72 2.40 96 2.42
93 0.562 0.746 0.535- 89 2.35 62 2.36 94 2.37 81 2.39
94 0.688 0.750 0.469- 82 2.35 90 2.35 125 2.35 93 2.37
95 0.563 0.750 0.273- 83 2.36 91 2.36
96 0.728 0.752 0.732- 92 2.42 128 2.44 84 2.45
97 0.812 0.119 0.603- 101 2.34 100 2.37 109 2.39 68 2.40
98 0.938 0.125 0.404- 102 2.35 110 2.35 3 2.36 99 2.36
99 0.813 0.125 0.339- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.938 0.127 0.668- 104 2.35 112 2.36 97 2.37 1 2.38
101 0.813 0.000 0.533- 102 2.33 70 2.33 121 2.33 97 2.34
102 0.938 0.000 0.469- 101 2.33 98 2.35 122 2.35 5 2.39
103 0.813 0.000 0.273- 99 2.36 123 2.36
104 0.987 0.000 0.720- 8 2.29 124 2.35 100 2.35
105 0.812 0.374 0.595- 109 2.35 117 2.35 76 2.37 108 2.38
106 0.938 0.375 0.404- 110 2.35 118 2.35 11 2.36 107 2.36
107 0.813 0.375 0.339- 74 2.36 106 2.36 111 2.36 119 2.36
108 0.933 0.369 0.667- 120 2.33 112 2.35 105 2.38 9 2.38
109 0.813 0.245 0.535- 105 2.35 110 2.35 78 2.36 97 2.39
110 0.938 0.250 0.469- 98 2.35 106 2.35 109 2.35 13 2.36
111 0.813 0.250 0.273- 99 2.36 107 2.36
112 0.892 0.249 0.729- 80 2.31 108 2.35 100 2.36
113 0.811 0.629 0.596- 125 2.33 84 2.36 117 2.37 116 2.40
114 0.938 0.625 0.404- 118 2.35 126 2.35 19 2.36 115 2.36
115 0.813 0.625 0.339- 82 2.36 114 2.36 119 2.36 127 2.36
116 0.933 0.629 0.667- 120 2.34 17 2.40 113 2.40 128 2.49
117 0.813 0.501 0.532- 86 2.33 118 2.33 105 2.35 113 2.37
118 0.938 0.500 0.469- 117 2.33 114 2.35 106 2.35 21 2.39
119 0.813 0.500 0.273- 107 2.36 115 2.36
120 0.870 0.499 0.701- 108 2.33 116 2.34 88 2.34
121 0.811 0.882 0.603- 101 2.33 92 2.38 124 2.39 125 2.39
122 0.938 0.875 0.404- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.813 0.875 0.339- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.939 0.874 0.667- 104 2.35 25 2.37 121 2.39 128 2.43
125 0.812 0.757 0.535- 113 2.33 94 2.35 126 2.36 121 2.39
126 0.938 0.750 0.469- 29 2.35 114 2.35 122 2.35 125 2.36
127 0.813 0.750 0.273- 115 2.36 123 2.36
128 0.887 0.756 0.734- 124 2.43 96 2.44 116 2.49
129 0.732 0.752 0.873- 130 1.52 133 1.53 131 1.54
130 0.769 0.663 0.891- 129 1.52
131 0.633 0.747 0.876- 129 1.54
132 0.867 0.780 0.829-
133 0.750 0.809 0.932- 129 1.53
LATTYP: Found a simple tetragonal cell.
ALAT = 15.3610800000
C/A-ratio = 1.3581024251
Lattice vectors:
A1 = ( 15.3610800000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.3610800000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 20.8619200000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4922.6366
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
position of ions in fractional coordinates (direct lattice)
0.063713550 0.130422220 0.601973360
0.187603570 0.125247810 0.404361720
0.062603570 0.125247810 0.338567670
0.190087760 0.133145900 0.668858790
0.062772610 0.000743180 0.537569480
0.187603570 0.000247810 0.469394330
0.062603570 0.000247810 0.272724860
0.135888680 0.003529570 0.711537180
0.064112930 0.374512640 0.605657400
0.187603570 0.375247810 0.404361720
0.062603570 0.375247810 0.338567670
0.193691120 0.366198310 0.668922020
0.062814000 0.253613790 0.534886080
0.187603570 0.250247810 0.469394330
0.062603570 0.250247810 0.272724860
0.229244140 0.249124880 0.738346670
0.062212110 0.623684670 0.603238910
0.187603570 0.625247810 0.404361720
0.062603570 0.625247810 0.338567670
0.191616450 0.623350440 0.665408190
0.062847310 0.498330590 0.537551920
0.187603570 0.500247810 0.469394330
0.062603570 0.500247810 0.272724860
0.257055790 0.495951600 0.701434710
0.062215380 0.869281700 0.599096680
0.187603570 0.875247810 0.404361720
0.062603570 0.875247810 0.338567670
0.186523690 0.875476430 0.665380050
0.062693930 0.745643910 0.534085700
0.187603570 0.750247810 0.469394330
0.062603570 0.750247810 0.272724860
0.256576830 0.750149750 0.702257570
0.311554200 0.119617760 0.600097390
0.437603570 0.125247810 0.404361720
0.312603570 0.125247810 0.338567670
0.438771400 0.125251760 0.664190170
0.312342170 0.000802940 0.531355780
0.437603570 0.000247810 0.469394330
0.312603570 0.000247810 0.272724860
0.500063380 0.996909580 0.704700770
0.313080910 0.374566560 0.595627480
0.437603570 0.375247810 0.404361720
0.312603570 0.375247810 0.338567670
0.433561920 0.383681610 0.667617110
0.312124330 0.246354740 0.534483630
0.437603570 0.250247810 0.469394330
0.312603570 0.250247810 0.272724860
0.374468640 0.253149170 0.702981250
0.315955020 0.626485290 0.595009440
0.437603570 0.625247810 0.404361720
0.312603570 0.625247810 0.338567670
0.431069850 0.624106100 0.669329930
0.312867630 0.500368220 0.531897610
0.437603570 0.500247810 0.469394330
0.312603570 0.500247810 0.272724860
0.401119950 0.501911630 0.736705530
0.313445170 0.881598650 0.600174740
0.437603570 0.875247810 0.404361720
0.312603570 0.875247810 0.338567670
0.435779420 0.868141860 0.667865780
0.312841420 0.754711570 0.534396400
0.437603570 0.750247810 0.469394330
0.312603570 0.750247810 0.272724860
0.401459940 0.748146870 0.734495190
0.564129270 0.131882210 0.598869000
0.687603570 0.125247810 0.404361720
0.562603570 0.125247810 0.338567670
0.684229140 0.117755630 0.668577530
0.562499540 0.000398350 0.537249530
0.687603570 0.000247810 0.469394330
0.562603570 0.000247810 0.272724860
0.645630900 0.999112660 0.735290670
0.563240580 0.377209980 0.605216030
0.687603570 0.375247810 0.404361720
0.562603570 0.375247810 0.338567670
0.693439010 0.382900510 0.667274270
0.562843720 0.255939060 0.534675190
0.687603570 0.250247810 0.469394330
0.562603570 0.250247810 0.272724860
0.745179620 0.248984610 0.702890850
0.561890330 0.624564790 0.606917020
0.687603570 0.625247810 0.404361720
0.562603570 0.625247810 0.338567670
0.693198050 0.622463250 0.668558270
0.562194160 0.501468140 0.537806180
0.687603570 0.500247810 0.469394330
0.562603570 0.500247810 0.272724860
0.725422230 0.501054050 0.736927020
0.562616160 0.870382220 0.600791780
0.687603570 0.875247810 0.404361720
0.562603570 0.875247810 0.338567670
0.685055710 0.877530680 0.669422690
0.562427720 0.745993400 0.535472070
0.687603570 0.750247810 0.469394330
0.562603570 0.750247810 0.272724860
0.728434310 0.751891380 0.731685830
0.812337100 0.119336720 0.602608390
0.937603570 0.125247810 0.404361720
0.812603570 0.125247810 0.338567670
0.938027390 0.127172180 0.668456200
0.812655040 0.000223390 0.532766240
0.937603570 0.000247810 0.469394330
0.812603570 0.000247810 0.272724860
0.987335930 0.000277830 0.720046730
0.812481200 0.374197890 0.595033870
0.937603570 0.375247810 0.404361720
0.812603570 0.375247810 0.338567670
0.933010060 0.369256850 0.666724670
0.812990450 0.245097740 0.535019230
0.937603570 0.250247810 0.469394330
0.812603570 0.250247810 0.272724860
0.891636430 0.248645430 0.728786500
0.810537130 0.628995740 0.595567740
0.937603570 0.625247810 0.404361720
0.812603570 0.625247810 0.338567670
0.932810400 0.629380910 0.667406720
0.812569130 0.501194010 0.532367930
0.937603570 0.500247810 0.469394330
0.812603570 0.500247810 0.272724860
0.869839770 0.498606700 0.701234400
0.810991590 0.881561720 0.602630140
0.937603570 0.875247810 0.404361720
0.812603570 0.875247810 0.338567670
0.938956090 0.874349900 0.667167110
0.812259250 0.756543270 0.534718480
0.937603570 0.750247810 0.469394330
0.812603570 0.750247810 0.272724860
0.887091450 0.755795180 0.733891780
0.732482900 0.752393190 0.872861000
0.768947800 0.663487660 0.890972890
0.632561260 0.746987130 0.876288610
0.866988540 0.780380520 0.829052010
0.750214730 0.809266490 0.931552820
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
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133 133
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 328
number of dos NEDOS = 301 number of ions NIONS = 133
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 302400
max r-space proj IRMAX = 1686 max aug-charges IRDMAX= 2253
dimension x,y,z NGX = 60 NGY = 60 NGZ = 84
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 168
support grid NGXF= 120 NGYF= 120 NGZF= 168
ions per type = 129 4
NGX,Y,Z is equivalent to a cutoff of 6.49, 6.49, 6.69 a.u.
NGXF,Y,Z is equivalent to a cutoff of 12.99, 12.99, 13.39 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
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 250.0 eV 18.37 Ry 4.29 a.u. 19.80 19.80 26.90*2*pi/ulx,y,z
ENINI = 250.0 initial cutoff
ENAUG = 400.0 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
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= -0.539E-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 1.00
Ionic Valenz
ZVAL = 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00
NELECT = 520.0000 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 = 0.76E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 37.01 249.77
Fermi-wavevector in a.u.,A,eV,Ry = 0.773885 1.462431 8.148512 0.598899
Thomas-Fermi vector in A = 1.875825
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 : 250.00
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.06371355 0.13042222 0.60197336
0.18760357 0.12524781 0.40436172
0.06260357 0.12524781 0.33856767
0.19008776 0.13314590 0.66885879
0.06277261 0.00074318 0.53756948
0.18760357 0.00024781 0.46939433
0.06260357 0.00024781 0.27272486
0.13588868 0.00352957 0.71153718
0.06411293 0.37451264 0.60565740
0.18760357 0.37524781 0.40436172
0.06260357 0.37524781 0.33856767
0.19369112 0.36619831 0.66892202
0.06281400 0.25361379 0.53488608
0.18760357 0.25024781 0.46939433
0.06260357 0.25024781 0.27272486
0.22924414 0.24912488 0.73834667
0.06221211 0.62368467 0.60323891
0.18760357 0.62524781 0.40436172
0.06260357 0.62524781 0.33856767
0.19161645 0.62335044 0.66540819
0.06284731 0.49833059 0.53755192
0.18760357 0.50024781 0.46939433
0.06260357 0.50024781 0.27272486
0.25705579 0.49595160 0.70143471
0.06221538 0.86928170 0.59909668
0.18760357 0.87524781 0.40436172
0.06260357 0.87524781 0.33856767
0.18652369 0.87547643 0.66538005
0.06269393 0.74564391 0.53408570
0.18760357 0.75024781 0.46939433
0.06260357 0.75024781 0.27272486
0.25657683 0.75014975 0.70225757
0.31155420 0.11961776 0.60009739
0.43760357 0.12524781 0.40436172
0.31260357 0.12524781 0.33856767
0.43877140 0.12525176 0.66419017
0.31234217 0.00080294 0.53135578
0.43760357 0.00024781 0.46939433
0.31260357 0.00024781 0.27272486
0.50006338 0.99690958 0.70470077
0.31308091 0.37456656 0.59562748
0.43760357 0.37524781 0.40436172
0.31260357 0.37524781 0.33856767
0.43356192 0.38368161 0.66761711
0.31212433 0.24635474 0.53448363
0.43760357 0.25024781 0.46939433
0.31260357 0.25024781 0.27272486
0.37446864 0.25314917 0.70298125
0.31595502 0.62648529 0.59500944
0.43760357 0.62524781 0.40436172
0.31260357 0.62524781 0.33856767
0.43106985 0.62410610 0.66932993
0.31286763 0.50036822 0.53189761
0.43760357 0.50024781 0.46939433
0.31260357 0.50024781 0.27272486
0.40111995 0.50191163 0.73670553
0.31344517 0.88159865 0.60017474
0.43760357 0.87524781 0.40436172
0.31260357 0.87524781 0.33856767
0.43577942 0.86814186 0.66786578
0.31284142 0.75471157 0.53439640
0.43760357 0.75024781 0.46939433
0.31260357 0.75024781 0.27272486
0.40145994 0.74814687 0.73449519
0.56412927 0.13188221 0.59886900
0.68760357 0.12524781 0.40436172
0.56260357 0.12524781 0.33856767
0.68422914 0.11775563 0.66857753
0.56249954 0.00039835 0.53724953
0.68760357 0.00024781 0.46939433
0.56260357 0.00024781 0.27272486
0.64563090 0.99911266 0.73529067
0.56324058 0.37720998 0.60521603
0.68760357 0.37524781 0.40436172
0.56260357 0.37524781 0.33856767
0.69343901 0.38290051 0.66727427
0.56284372 0.25593906 0.53467519
0.68760357 0.25024781 0.46939433
0.56260357 0.25024781 0.27272486
0.74517962 0.24898461 0.70289085
0.56189033 0.62456479 0.60691702
0.68760357 0.62524781 0.40436172
0.56260357 0.62524781 0.33856767
0.69319805 0.62246325 0.66855827
0.56219416 0.50146814 0.53780618
0.68760357 0.50024781 0.46939433
0.56260357 0.50024781 0.27272486
0.72542223 0.50105405 0.73692702
0.56261616 0.87038222 0.60079178
0.68760357 0.87524781 0.40436172
0.56260357 0.87524781 0.33856767
0.68505571 0.87753068 0.66942269
0.56242772 0.74599340 0.53547207
0.68760357 0.75024781 0.46939433
0.56260357 0.75024781 0.27272486
0.72843431 0.75189138 0.73168583
0.81233710 0.11933672 0.60260839
0.93760357 0.12524781 0.40436172
0.81260357 0.12524781 0.33856767
0.93802739 0.12717218 0.66845620
0.81265504 0.00022339 0.53276624
0.93760357 0.00024781 0.46939433
0.81260357 0.00024781 0.27272486
0.98733593 0.00027783 0.72004673
0.81248120 0.37419789 0.59503387
0.93760357 0.37524781 0.40436172
0.81260357 0.37524781 0.33856767
0.93301006 0.36925685 0.66672467
0.81299045 0.24509774 0.53501923
0.93760357 0.25024781 0.46939433
0.81260357 0.25024781 0.27272486
0.89163643 0.24864543 0.72878650
0.81053713 0.62899574 0.59556774
0.93760357 0.62524781 0.40436172
0.81260357 0.62524781 0.33856767
0.93281040 0.62938091 0.66740672
0.81256913 0.50119401 0.53236793
0.93760357 0.50024781 0.46939433
0.81260357 0.50024781 0.27272486
0.86983977 0.49860670 0.70123440
0.81099159 0.88156172 0.60263014
0.93760357 0.87524781 0.40436172
0.81260357 0.87524781 0.33856767
0.93895609 0.87434990 0.66716711
0.81225925 0.75654327 0.53471848
0.93760357 0.75024781 0.46939433
0.81260357 0.75024781 0.27272486
0.88709145 0.75579518 0.73389178
0.73248290 0.75239319 0.87286100
0.76894780 0.66348766 0.89097289
0.63256126 0.74698713 0.87628861
0.86698854 0.78038052 0.82905201
0.75021473 0.80926649 0.93155282
position of ions in cartesian coordinates (Angst):
0.97870894 2.00342616 12.55832008
2.88179345 1.92394163 8.43576185
0.96165845 1.92394163 7.06317165
2.91995329 2.04526482 13.95367857
0.96425508 0.01141605 11.21473149
2.88179345 0.00380663 9.79246696
0.96165845 0.00380663 5.68956421
2.08739688 0.05421801 14.84403173
0.98484385 5.75291862 12.63517623
2.88179345 5.76421163 8.43576185
0.96165845 5.76421163 7.06317165
2.97530479 5.62520154 13.95499767
0.96489088 3.89578172 11.15875061
2.88179345 3.84407663 9.79246696
0.96165845 3.84407663 5.68956421
3.52143757 3.82682721 15.40332916
0.95564520 9.58047011 12.58472188
2.88179345 9.60448163 8.43576185
0.96165845 9.60448163 7.06317165
2.94343562 9.57533598 13.88169243
0.96540256 7.65489606 11.21436515
2.88179345 7.68434663 9.79246696
0.96165845 7.68434663 5.68956421
3.94865455 7.61835220 14.63327481
0.95569543 13.35310574 12.49830701
2.88179345 13.44475163 8.43576185
0.96165845 13.44475163 7.06317165
2.86520532 13.44826348 13.88110537
0.96304647 11.45389575 11.14205315
2.88179345 11.52461663 9.79246696
0.96165845 11.52461663 5.68956421
3.94129721 11.52311032 14.65044124
4.78580899 1.83745798 12.51918374
6.72206345 1.92394163 8.43576185
4.80192845 1.92394163 7.06317165
6.74000258 1.92400231 13.85628219
4.79791306 0.01233403 11.08510177
6.72206345 0.00380663 9.79246696
4.80192845 0.00380663 5.68956421
7.68151359 15.31360781 14.70141109
4.80926090 5.75374689 12.42593284
6.72206345 5.76421163 8.43576185
4.80192845 5.76421163 7.06317165
6.65997934 5.89376391 13.92777474
4.79456680 3.78427487 11.15035473
6.72206345 3.84407663 9.79246696
4.80192845 3.84407663 5.68956421
5.75224274 3.88864465 14.66553860
4.85341034 9.62349066 12.41303934
6.72206345 9.60448163 8.43576185
4.80192845 9.60448163 7.06317165
6.62169845 9.58694373 13.96350745
4.80598469 7.68619626 11.09640539
6.72206345 7.68434663 9.79246696
4.80192845 7.68434663 5.68956421
6.16163564 7.70990470 15.36909183
4.81485633 13.54230739 12.52079741
6.72206345 13.44475163 8.43576185
4.80192845 13.44475163 7.06317165
6.69404253 13.33559656 13.93296247
4.80558208 11.59318480 11.14853495
6.72206345 11.52461663 9.79246696
4.80192845 11.52461663 5.68956421
6.16685826 11.49234392 15.32297989
8.66563485 2.02585318 12.49355717
10.56233345 1.92394163 8.43576185
8.64219845 1.92394163 7.06317165
10.51049856 1.80885365 13.94781094
8.64060043 0.00611909 11.20805671
10.56233345 0.00380663 9.79246696
8.64219845 0.00380663 5.68956421
9.91758791 15.34744950 15.33957513
8.65198361 5.79435268 12.62596840
10.56233345 5.76421163 8.43576185
8.64219845 5.76421163 7.06317165
10.65197211 5.88176537 13.92062244
8.64588741 3.93150038 11.15435104
10.56233345 3.84407663 9.79246696
8.64219845 3.84407663 5.68956421
11.44676376 3.82467251 14.66365268
8.63124231 9.59398970 12.66145432
10.56233345 9.60448163 8.43576185
8.64219845 9.60448163 7.06317165
10.64827070 9.56170778 13.94740914
8.63590947 7.70309222 11.21966950
10.56233345 7.68434663 9.79246696
8.64219845 7.68434663 5.68956421
11.14326891 7.69673135 15.37371254
8.64239184 13.37001091 12.53367005
10.56233345 13.44475163 8.43576185
8.64219845 13.44475163 7.06317165
10.52319557 13.47981898 13.96544260
8.63949720 11.45926430 11.17097549
10.56233345 11.52461663 9.79246696
8.64219845 11.52461663 5.68956421
11.18953771 11.54986364 15.26437125
12.47837518 1.83314090 12.57156802
14.40260345 1.92394163 8.43576185
12.48246845 1.92394163 7.06317165
14.40911378 1.95350203 13.94527977
12.48325908 0.00343151 11.11452668
14.40260345 0.00380663 9.79246696
12.48246845 0.00380663 5.68956421
15.16654621 0.00426777 15.02155728
12.48058871 5.74808372 12.41354899
14.40260345 5.76421163 8.43576185
12.48246845 5.76421163 7.06317165
14.33204217 5.67218401 13.90915673
12.48841134 3.76496599 11.16152837
14.40260345 3.84407663 9.79246696
12.48246845 3.84407663 5.68956421
13.69649853 3.81946234 15.20388566
12.45072570 9.66205388 12.42468655
14.40260345 9.60448163 8.43576185
12.48246845 9.60448163 7.06317165
14.32897518 9.66797051 13.92338560
12.48193941 7.69888128 11.10621717
14.40260345 7.68434663 9.79246696
12.48246845 7.68434663 5.68956421
13.36167829 7.65913741 14.62909595
12.45770669 13.54174011 12.57202177
14.40260345 13.44475163 8.43576185
12.48246845 13.44475163 7.06317165
14.42337961 13.43095876 13.91838688
12.47717932 11.62132169 11.15525415
14.40260345 11.52461663 9.79246696
12.48246845 11.52461663 5.68956421
13.62668273 11.60983022 15.31039160
11.25172843 11.55757198 18.20955635
11.81186867 10.19188702 18.58740515
9.71682412 11.47452906 18.28106288
13.31788032 11.98748760 17.29561671
11.52410848 12.43120729 19.43398041
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 44177
maximum and minimum number of plane-waves per node : 44177 44177
maximum number of plane-waves: 44177
maximum index in each direction:
IXMAX= 19 IYMAX= 19 IZMAX= 26
IXMIN= -19 IYMIN= -19 IZMIN= -26
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 108 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 170267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12456. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
INWAV: cpu time 0.0001: real time 0.0001
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ = 53
(NGX =120 NGY =120 NGZ =168)
gives a total of 80613 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 520.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1585
Maximum index for augmentation-charges 520 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.104
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.1853: real time 0.1890
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 1.8061: real time 2.4788
SETDIJ: cpu time 0.1952: real time 0.2560
EDDAV: cpu time 13.7056: real time 36.2128
DOS: cpu time 0.0016: real time 0.0701
--------------------------------------------
LOOP: cpu time 15.7145: real time 39.0238
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1525795E+04 (-0.1224234E+05)
number of electron 520.0000000 magnetization
augmentation part 520.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25636.49832908
-Hartree energ DENC = -38209.08146605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.97432849
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.02614612
eigenvalues EBANDS = -416.40086339
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1525.79547143 eV
energy without entropy = 1525.82161755 energy(sigma->0) = 1525.80418680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 20.9660: real time 41.8552
DOS: cpu time 0.0015: real time 0.0027
--------------------------------------------
LOOP: cpu time 20.9682: real time 41.8585
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2021544E+04 (-0.1937069E+04)
number of electron 520.0000000 magnetization
augmentation part 520.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25636.49832908
-Hartree energ DENC = -38209.08146605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.97432849
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.02652688
eigenvalues EBANDS = -2437.99719942
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.74819161 eV
energy without entropy = -495.77471849 energy(sigma->0) = -495.75703390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 11.0446: real time 34.5447
DOS: cpu time 0.0234: real time 0.0773
--------------------------------------------
LOOP: cpu time 11.0688: real time 34.6234
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1680894E+03 (-0.1633444E+03)
number of electron 520.0000000 magnetization
augmentation part 520.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25636.49832908
-Hartree energ DENC = -38209.08146605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.97432849
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.25310139
eigenvalues EBANDS = -2605.80701365
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -663.83763410 eV
energy without entropy = -663.58453271 energy(sigma->0) = -663.75326697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 17.3755: real time 24.4930
DOS: cpu time 0.0361: real time 0.0619
--------------------------------------------
LOOP: cpu time 17.4123: real time 24.5555
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.8703237E+01 (-0.8627936E+01)
number of electron 520.0000000 magnetization
augmentation part 520.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25636.49832908
-Hartree energ DENC = -38209.08146605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.97432849
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.24863752
eigenvalues EBANDS = -2614.51471424
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -672.54087082 eV
energy without entropy = -672.29223330 energy(sigma->0) = -672.45799165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 10.6556: real time 16.1461
DOS: cpu time 0.0116: real time 0.0180
CHARGE: cpu time 0.2765: real time 3.6788
MIXING: cpu time 0.1512: real time 0.1552
--------------------------------------------
LOOP: cpu time 11.0968: real time 20.0000
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.2317873E+00 (-0.2311634E+00)
number of electron 519.9999927 magnetization
augmentation part -30.8119074 magnetization
Broyden mixing:
rms(total) = 0.40755E+01 rms(broyden)= 0.40752E+01
rms(prec ) = 0.42556E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25636.49832908
-Hartree energ DENC = -38209.08146605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.97432849
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.24960820
eigenvalues EBANDS = -2614.74553086
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -672.77265812 eV
energy without entropy = -672.52304992 energy(sigma->0) = -672.68945539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 1.0715: real time 1.2384
SETDIJ: cpu time 0.0540: real time 0.1077
EDDAV: cpu time 11.6773: real time 28.9175
DOS: cpu time 0.0250: real time 0.1038
CHARGE: cpu time 0.1513: real time 1.0445
MIXING: cpu time 0.1068: real time 0.1506
--------------------------------------------
LOOP: cpu time 13.0878: real time 31.5644
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1302113E+02 (-0.2004431E+01)
number of electron 519.9999923 magnetization
augmentation part -30.4255250 magnetization
Broyden mixing:
rms(total) = 0.24177E+01 rms(broyden)= 0.24177E+01
rms(prec ) = 0.24949E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3325
2.3325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25636.49832908
-Hartree energ DENC = -38456.97679147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1200.73682183
PAW double counting = 25002.79791660 -22739.47525367
entropy T*S EENTRO = -0.07511912
eigenvalues EBANDS = -2362.06588980
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -659.75152809 eV
energy without entropy = -659.67640897 energy(sigma->0) = -659.72648839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 2.1898: real time 4.0124
SETDIJ: cpu time 0.1540: real time 0.3331
EDDAV: cpu time 12.2180: real time 18.7257
DOS: cpu time 0.0256: real time 0.1044
CHARGE: cpu time 0.2493: real time 0.8871
MIXING: cpu time 0.1174: real time 0.1172
--------------------------------------------
LOOP: cpu time 14.9655: real time 24.1918
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.3186458E+01 (-0.1595196E+01)
number of electron 519.9999929 magnetization
augmentation part -30.0950598 magnetization
Broyden mixing:
rms(total) = 0.60926E+00 rms(broyden)= 0.60920E+00
rms(prec ) = 0.87752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5679
0.6940 2.4418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25636.49832908
-Hartree energ DENC = -38638.22671927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1179.86073226
PAW double counting = 52313.83849287 -50057.41265447
entropy T*S EENTRO = -0.11713686
eigenvalues EBANDS = -2191.56675147
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.56507027 eV
energy without entropy = -656.44793341 energy(sigma->0) = -656.52602465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 2.5100: real time 2.5689
SETDIJ: cpu time 0.3645: real time 0.3644
EDDAV: cpu time 11.7111: real time 25.5089
DOS: cpu time 0.0208: real time 0.0852
CHARGE: cpu time 1.1342: real time 3.6006
MIXING: cpu time 0.6355: real time 0.8228
--------------------------------------------
LOOP: cpu time 16.3772: real time 32.9520
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.1943315E+00 (-0.6846984E+00)
number of electron 519.9999913 magnetization
augmentation part -30.0404960 magnetization
Broyden mixing:
rms(total) = 0.37949E+00 rms(broyden)= 0.37938E+00
rms(prec ) = 0.55447E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2434
2.4717 0.7938 0.4647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25636.49832908
-Hartree energ DENC = -38667.87738104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1177.39921027
PAW double counting = 56262.71070754 -54006.54733111
entropy T*S EENTRO = -0.02784479
eigenvalues EBANDS = -2164.01011035
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.37073882 eV
energy without entropy = -656.34289403 energy(sigma->0) = -656.36145722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 5.3663: real time 7.1618
SETDIJ: cpu time 0.0933: real time 0.4077
EDDAV: cpu time 9.5401: real time 25.6503
DOS: cpu time 0.0078: real time 0.0106
CHARGE: cpu time 0.2362: real time 3.1069
MIXING: cpu time 0.0660: real time 0.0821
--------------------------------------------
LOOP: cpu time 15.3122: real time 36.4218
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.2870497E+00 (-0.2285586E+00)
number of electron 519.9999917 magnetization
augmentation part -30.0392188 magnetization
Broyden mixing:
rms(total) = 0.23410E+00 rms(broyden)= 0.23405E+00
rms(prec ) = 0.32580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1295
2.4631 0.8301 0.8301 0.3949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25636.49832908
-Hartree energ DENC = -38669.92873308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.52586981
PAW double counting = 57733.41157746 -55477.03636128
entropy T*S EENTRO = -0.05729796
eigenvalues EBANDS = -2162.72743559
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.08368907 eV
energy without entropy = -656.02639112 energy(sigma->0) = -656.06458976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 1.5170: real time 2.2544
SETDIJ: cpu time 0.1769: real time 0.2010
EDDAV: cpu time 19.0566: real time 36.5820
DOS: cpu time 0.0194: real time 0.0782
CHARGE: cpu time 0.1979: real time 1.6337
MIXING: cpu time 0.0346: real time 0.2031
--------------------------------------------
LOOP: cpu time 21.0156: real time 40.9664
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.6574752E-01 (-0.8666040E-01)
number of electron 519.9999919 magnetization
augmentation part -30.0441784 magnetization
Broyden mixing:
rms(total) = 0.16435E+00 rms(broyden)= 0.16432E+00
rms(prec ) = 0.21643E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1300
2.3976 1.2325 1.2325 0.4799 0.3073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25636.49832908
-Hartree energ DENC = -38672.71132579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.41207842
PAW double counting = 57902.50747624 -55645.93371707
entropy T*S EENTRO = -0.06993539
eigenvalues EBANDS = -2160.17879231
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.01794156 eV
energy without entropy = -655.94800617 energy(sigma->0) = -655.99462976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.6123: real time 2.1651
SETDIJ: cpu time 0.1948: real time 0.4664
EDDAV: cpu time 10.2279: real time 15.2041
DOS: cpu time 0.0041: real time 0.0111
CHARGE: cpu time 0.4641: real time 2.4735
MIXING: cpu time 0.0879: real time 0.0880
--------------------------------------------
LOOP: cpu time 11.5929: real time 20.4200
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.1848867E-01 (-0.3199102E-01)
number of electron 519.9999919 magnetization
augmentation part -30.0587204 magnetization
Broyden mixing:
rms(total) = 0.99101E-01 rms(broyden)= 0.99085E-01
rms(prec ) = 0.13125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0965
2.2970 1.4152 1.4152 0.7011 0.4531 0.2974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25636.49832908
-Hartree energ DENC = -38682.69276963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.42240756
PAW double counting = 57720.55825097 -55463.61004029
entropy T*S EENTRO = -0.07649386
eigenvalues EBANDS = -2150.53642371
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.99945289 eV
energy without entropy = -655.92295903 energy(sigma->0) = -655.97395493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 2.2451: real time 2.2822
SETDIJ: cpu time 0.4002: real time 0.4059
EDDAV: cpu time 10.1586: real time 24.8306
DOS: cpu time 0.0141: real time 0.0620
CHARGE: cpu time 0.3308: real time 1.2082
MIXING: cpu time 0.1537: real time 0.1998
--------------------------------------------
LOOP: cpu time 13.3036: real time 28.9897
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.4540545E-02 (-0.1230095E-01)
number of electron 519.9999919 magnetization
augmentation part -30.0672891 magnetization
Broyden mixing:
rms(total) = 0.67744E-01 rms(broyden)= 0.67731E-01
rms(prec ) = 0.90285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0736
1.9332 1.9332 1.5930 0.8941 0.4342 0.4342 0.2932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25636.49832908
-Hartree energ DENC = -38688.36187290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.38957801
PAW double counting = 57520.51170146 -55263.38581982
entropy T*S EENTRO = -0.07802063
eigenvalues EBANDS = -2145.07175364
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.99491234 eV
energy without entropy = -655.91689171 energy(sigma->0) = -655.96890547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 4.7472: real time 4.8608
SETDIJ: cpu time 0.4200: real time 0.4776
EDDAV: cpu time 21.2144: real time 36.6735
DOS: cpu time 0.0023: real time 0.0167
CHARGE: cpu time 0.3442: real time 3.8038
MIXING: cpu time 0.0953: real time 0.1032
--------------------------------------------
LOOP: cpu time 26.8250: real time 45.9372
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1744705E-02 (-0.4880691E-02)
number of electron 519.9999919 magnetization
augmentation part -30.0718109 magnetization
Broyden mixing:
rms(total) = 0.46103E-01 rms(broyden)= 0.46097E-01
rms(prec ) = 0.63136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0526
2.1721 2.1721 1.4194 0.8284 0.6586 0.5267 0.3493 0.2941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25636.49832908
-Hartree energ DENC = -38692.97868931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.30349622
PAW double counting = 57316.10129931 -55058.86287685
entropy T*S EENTRO = -0.08103077
eigenvalues EBANDS = -2140.64880500
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.99316764 eV
energy without entropy = -655.91213687 energy(sigma->0) = -655.96615738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 1.1110: real time 1.1952
SETDIJ: cpu time 0.0893: real time 0.0893
EDDAV: cpu time 7.6642: real time 14.4843
DOS: cpu time 0.0025: real time 0.0041
CHARGE: cpu time 0.1726: real time 2.6208
MIXING: cpu time 0.0875: real time 0.0881
--------------------------------------------
LOOP: cpu time 9.1281: real time 18.4829
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8223073E-03 (-0.2295869E-02)
number of electron 519.9999919 magnetization
augmentation part -30.0734886 magnetization
Broyden mixing:
rms(total) = 0.36060E-01 rms(broyden)= 0.36054E-01
rms(prec ) = 0.51757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0604
2.3166 2.3166 1.3821 1.0058 1.0058 0.4832 0.4322 0.2886 0.3123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25636.49832908
-Hartree energ DENC = -38696.78886957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.19650512
PAW double counting = 57222.33793021 -54965.06074557
entropy T*S EENTRO = -0.07920411
eigenvalues EBANDS = -2136.98538235
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.99234533 eV
energy without entropy = -655.91314122 energy(sigma->0) = -655.96594396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 1.4328: real time 1.8141
SETDIJ: cpu time 0.0786: real time 0.0804