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 0.131 0.602- 13 2.35 100 2.37 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 0.338- 2 2.36 98 2.36 15 2.36 7 2.36
4 0.190 0.133 0.669- 8 2.34 33 2.36 16 2.38 1 2.39
5 0.063 0.001 0.537- 6 2.39 102 2.39 25 2.40 1 2.40
6 0.188 0.000 0.469- 37 2.32 26 2.35 2 2.35 5 2.39
7 0.063 0.000 0.272- 3 2.36 27 2.36
8 0.136 0.004 0.711- 104 2.29 28 2.32 4 2.34
9 0.064 0.375 0.606- 21 2.37 13 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 0.338- 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 9 2.39 41 2.39
13 0.063 0.253 0.535- 1 2.35 14 2.36 110 2.36 9 2.37
14 0.188 0.250 0.469- 45 2.35 10 2.35 2 2.35 13 2.36
15 0.063 0.250 0.272- 3 2.36 11 2.36
16 0.229 0.249 0.739- 48 2.35 12 2.37 4 2.38
17 0.063 0.624 0.603- 21 2.36 29 2.36 20 2.37 116 2.38
18 0.188 0.625 0.404- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.063 0.625 0.338- 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 0.537- 17 2.36 9 2.37 22 2.39 118 2.40
22 0.188 0.500 0.469- 53 2.33 18 2.35 10 2.35 21 2.39
23 0.063 0.500 0.272- 11 2.36 19 2.36
24 0.257 0.496 0.702- 12 2.32 20 2.32 56 2.33
25 0.063 0.869 0.599- 29 2.33 124 2.36 28 2.36 5 2.40
26 0.188 0.875 0.404- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.063 0.875 0.338- 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 2.36
31 0.063 0.750 0.272- 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 0.338- 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 2.32 33 2.32 38 2.32 57 2.33
38 0.438 0.000 0.469- 37 2.32 34 2.35 58 2.35 69 2.39
39 0.313 0.000 0.272- 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 0.338- 10 2.36 42 2.36 47 2.36 55 2.36
44 0.433 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 0.272- 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 0.338- 18 2.36 50 2.36 55 2.36 63 2.36
52 0.431 0.624 0.669- 49 2.35 64 2.39 56 2.39 81 2.39
53 0.313 0.500 0.532- 54 2.32 22 2.33 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 0.272- 43 2.36 51 2.36
56 0.401 0.502 0.737- 24 2.33 44 2.37 52 2.39
57 0.314 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 0.338- 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 2.36 57 2.38
62 0.438 0.750 0.469- 50 2.35 58 2.35 61 2.35 93 2.37
63 0.313 0.750 0.272- 51 2.36 59 2.36
64 0.401 0.748 0.735- 32 2.33 60 2.37 52 2.39
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 0.338- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.684 0.118 0.669- 80 2.33 65 2.36 72 2.37 97 2.40
69 0.563 0.000 0.537- 70 2.39 38 2.39 65 2.39 89 2.40
70 0.688 0.000 0.469- 101 2.34 90 2.35 66 2.35 69 2.39
71 0.563 0.000 0.272- 67 2.36 91 2.36
72 0.646 1.000 0.736- 40 2.33 68 2.37 92 2.39
73 0.563 0.377 0.605- 85 2.37 77 2.38 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 0.338- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.693 0.383 0.667- 80 2.32 105 2.37 88 2.38 73 2.38
77 0.563 0.256 0.535- 65 2.33 78 2.36 46 2.36 73 2.38
78 0.688 0.250 0.469- 66 2.35 74 2.35 77 2.36 109 2.37
79 0.563 0.250 0.272- 67 2.36 75 2.36
80 0.744 0.249 0.703- 112 2.32 76 2.32 68 2.33
81 0.561 0.625 0.607- 85 2.38 93 2.38 84 2.38 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 0.338- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.693 0.621 0.668- 96 2.36 113 2.36 81 2.38 88 2.40
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 0.272- 75 2.36 83 2.36
88 0.725 0.501 0.737- 120 2.34 76 2.38 84 2.40
89 0.562 0.870 0.601- 93 2.34 92 2.36 60 2.40 69 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 0.338- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.684 0.879 0.669- 89 2.36 96 2.36 121 2.38 72 2.39
93 0.563 0.746 0.535- 89 2.34 62 2.37 94 2.37 81 2.38
94 0.688 0.750 0.469- 82 2.35 90 2.35 125 2.36 93 2.37
95 0.563 0.750 0.272- 83 2.36 91 2.36
96 0.730 0.750 0.721- 84 2.36 92 2.36 128 2.39
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 0.338- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.938 0.126 0.668- 104 2.35 112 2.36 97 2.37 1 2.37
101 0.813 0.000 0.533- 102 2.33 70 2.34 97 2.34 121 2.36
102 0.938 0.000 0.469- 101 2.33 98 2.35 122 2.35 5 2.39
103 0.813 0.000 0.272- 99 2.36 123 2.36
104 0.987 0.001 0.721- 8 2.29 124 2.33 100 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 0.338- 74 2.36 106 2.36 111 2.36 119 2.36
108 0.933 0.369 0.666- 120 2.33 112 2.34 9 2.38 105 2.38
109 0.813 0.245 0.535- 105 2.35 110 2.36 78 2.37 97 2.39
110 0.938 0.250 0.469- 98 2.35 106 2.35 109 2.36 13 2.36
111 0.813 0.250 0.272- 99 2.36 107 2.36
112 0.891 0.249 0.728- 80 2.32 108 2.34 100 2.36
113 0.810 0.628 0.595- 125 2.33 117 2.36 84 2.36 116 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 0.338- 82 2.36 114 2.36 119 2.36 127 2.36
116 0.934 0.628 0.666- 120 2.33 128 2.34 17 2.38 113 2.40
117 0.813 0.501 0.532- 86 2.33 118 2.33 105 2.35 113 2.36
118 0.938 0.500 0.469- 117 2.33 114 2.35 106 2.35 21 2.40
119 0.813 0.500 0.272- 107 2.36 115 2.36
120 0.869 0.499 0.701- 108 2.33 116 2.33 88 2.34
121 0.811 0.880 0.603- 101 2.36 125 2.38 92 2.38 124 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 0.338- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.940 0.876 0.667- 104 2.33 25 2.36 128 2.36 121 2.39
125 0.812 0.756 0.535- 113 2.33 94 2.36 126 2.36 121 2.38
126 0.938 0.750 0.469- 114 2.35 122 2.35 29 2.35 125 2.36
127 0.813 0.750 0.272- 115 2.36 123 2.36
128 0.886 0.752 0.720- 116 2.34 124 2.36 96 2.39
129 0.750 0.754 0.880- 130 1.48 133 1.53 132 1.59 131 1.65
130 0.769 0.661 0.893- 129 1.48
131 0.644 0.752 0.871- 129 1.65
132 0.838 0.783 0.846- 129 1.59
133 0.749 0.809 0.941- 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)
0.063893980 0.130581250 0.601872710
0.187582860 0.125198250 0.403952330
0.062582860 0.125198250 0.338158280
0.190254210 0.133274000 0.668813870
0.062638370 0.000788800 0.537461410
0.187582860 0.000198250 0.468984940
0.062582860 0.000198250 0.272315470
0.135635970 0.003538670 0.711145590
0.064332530 0.374522920 0.605538480
0.187582860 0.375198250 0.403952330
0.062582860 0.375198250 0.338158280
0.193740260 0.366212600 0.668939790
0.062844090 0.253489730 0.534751560
0.187582860 0.250198250 0.468984940
0.062582860 0.250198250 0.272315470
0.229193330 0.249175660 0.738533640
0.062769770 0.623636070 0.602907250
0.187582860 0.625198250 0.403952330
0.062582860 0.625198250 0.338158280
0.191741440 0.623256520 0.665405240
0.062830650 0.498349590 0.537441780
0.187582860 0.500198250 0.468984940
0.062582860 0.500198250 0.272315470
0.257079660 0.495889210 0.701509990
0.062620880 0.869038870 0.598973130
0.187582860 0.875198250 0.403952330
0.062582860 0.875198250 0.338158280
0.186758580 0.875432250 0.665370050
0.062600730 0.745637910 0.533929380
0.187582860 0.750198250 0.468984940
0.062582860 0.750198250 0.272315470
0.256686360 0.750057890 0.702176400
0.311592960 0.119671560 0.599966280
0.437582860 0.125198250 0.403952330
0.312582860 0.125198250 0.338158280
0.438745540 0.125217550 0.664140130
0.312351750 0.000901280 0.531244650
0.437582860 0.000198250 0.468984940
0.312582860 0.000198250 0.272315470
0.499769690 0.996884690 0.704894730
0.313060270 0.374573400 0.595538720
0.437582860 0.375198250 0.403952330
0.312582860 0.375198250 0.338158280
0.433498670 0.383708410 0.667586140
0.312116560 0.246374230 0.534329420
0.437582860 0.250198250 0.468984940
0.312582860 0.250198250 0.272315470
0.374416740 0.253089700 0.702981030
0.316059360 0.626471880 0.594851160
0.437582860 0.625198250 0.403952330
0.312582860 0.625198250 0.338158280
0.430856780 0.623995730 0.669306330
0.312841650 0.500350630 0.531715760
0.437582860 0.500198250 0.468984940
0.312582860 0.500198250 0.272315470
0.401083910 0.501914830 0.736819060
0.313503790 0.881596880 0.600022070
0.437582860 0.875198250 0.403952330
0.312582860 0.875198250 0.338158280
0.435672120 0.868224540 0.667914700
0.312833750 0.754657240 0.534263900
0.437582860 0.750198250 0.468984940
0.312582860 0.750198250 0.272315470
0.401461740 0.748150830 0.734676100
0.564136280 0.131911430 0.598846960
0.687582860 0.125198250 0.403952330
0.562582860 0.125198250 0.338158280
0.684259670 0.117798690 0.668530070
0.562599890 0.000389310 0.537262940
0.687582860 0.000198250 0.468984940
0.562582860 0.000198250 0.272315470
0.645544910 0.999547120 0.735879680
0.563189260 0.377202990 0.605163500
0.687582860 0.375198250 0.403952330
0.562582860 0.375198250 0.338158280
0.693308280 0.382901500 0.667173210
0.562833450 0.255883290 0.534542190
0.687582860 0.250198250 0.468984940
0.562582860 0.250198250 0.272315470
0.744299300 0.249119320 0.703149680
0.561448950 0.624675610 0.606746960
0.687582860 0.625198250 0.403952330
0.562582860 0.625198250 0.338158280
0.692748200 0.620545710 0.667603960
0.562220190 0.501450550 0.537706740
0.687582860 0.500198250 0.468984940
0.562582860 0.500198250 0.272315470
0.725123470 0.500946410 0.737407000
0.562221970 0.870101590 0.600715250
0.687582860 0.875198250 0.403952330
0.562582860 0.875198250 0.338158280
0.684383210 0.879406260 0.669234980
0.562505190 0.745899770 0.535391720
0.687582860 0.750198250 0.468984940
0.562582860 0.750198250 0.272315470
0.730172720 0.750397990 0.721052520
0.812280000 0.119423080 0.602911770
0.937582860 0.125198250 0.403952330
0.812582860 0.125198250 0.338158280
0.938430920 0.126492190 0.668313940
0.812849150 0.000409210 0.532611560
0.937582860 0.000198250 0.468984940
0.812582860 0.000198250 0.272315470
0.987087570 0.000681490 0.721411400
0.812320010 0.374133110 0.595053430
0.937582860 0.375198250 0.403952330
0.812582860 0.375198250 0.338158280
0.933348790 0.369302230 0.666496350
0.813089390 0.244877820 0.534875080
0.937582860 0.250198250 0.468984940
0.812582860 0.250198250 0.272315470
0.891282920 0.248614450 0.727722330
0.810273850 0.628362760 0.594828040
0.937582860 0.625198250 0.403952330
0.812582860 0.625198250 0.338158280
0.933638410 0.627704230 0.665633450
0.812513850 0.500864790 0.532027610
0.937582860 0.500198250 0.468984940
0.812582860 0.500198250 0.272315470
0.869338180 0.498534030 0.700781490
0.811094050 0.880375010 0.603176490
0.937582860 0.875198250 0.403952330
0.812582860 0.875198250 0.338158280
0.940248140 0.876489360 0.666910020
0.812356200 0.756351800 0.534546910
0.937582860 0.750198250 0.468984940
0.812582860 0.750198250 0.272315470
0.885808300 0.752373280 0.719919870
0.750121790 0.754284680 0.879777150
0.769178120 0.661314090 0.893126910
0.643701920 0.751982450 0.871017910
0.838175670 0.783484500 0.845978540
0.749179920 0.809403350 0.940829450
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
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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
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102 102
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111 111
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113 113
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119 119
120 120
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125 125
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128 128
129 129
130 130
131 131
132 132
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)
0.06389398 0.13058125 0.60187271
0.18758286 0.12519825 0.40395233
0.06258286 0.12519825 0.33815828
0.19025421 0.13327400 0.66881387
0.06263837 0.00078880 0.53746141
0.18758286 0.00019825 0.46898494
0.06258286 0.00019825 0.27231547
0.13563597 0.00353867 0.71114559
0.06433253 0.37452292 0.60553848
0.18758286 0.37519825 0.40395233
0.06258286 0.37519825 0.33815828
0.19374026 0.36621260 0.66893979
0.06284409 0.25348973 0.53475156
0.18758286 0.25019825 0.46898494
0.06258286 0.25019825 0.27231547
0.22919333 0.24917566 0.73853364
0.06276977 0.62363607 0.60290725
0.18758286 0.62519825 0.40395233
0.06258286 0.62519825 0.33815828
0.19174144 0.62325652 0.66540524
0.06283065 0.49834959 0.53744178
0.18758286 0.50019825 0.46898494
0.06258286 0.50019825 0.27231547
0.25707966 0.49588921 0.70150999
0.06262088 0.86903887 0.59897313
0.18758286 0.87519825 0.40395233
0.06258286 0.87519825 0.33815828
0.18675858 0.87543225 0.66537005
0.06260073 0.74563791 0.53392938
0.18758286 0.75019825 0.46898494
0.06258286 0.75019825 0.27231547
0.25668636 0.75005789 0.70217640
0.31159296 0.11967156 0.59996628
0.43758286 0.12519825 0.40395233
0.31258286 0.12519825 0.33815828
0.43874554 0.12521755 0.66414013
0.31235175 0.00090128 0.53124465
0.43758286 0.00019825 0.46898494
0.31258286 0.00019825 0.27231547
0.49976969 0.99688469 0.70489473
0.31306027 0.37457340 0.59553872
0.43758286 0.37519825 0.40395233
0.31258286 0.37519825 0.33815828
0.43349867 0.38370841 0.66758614
0.31211656 0.24637423 0.53432942
0.43758286 0.25019825 0.46898494
0.31258286 0.25019825 0.27231547
0.37441674 0.25308970 0.70298103
0.31605936 0.62647188 0.59485116
0.43758286 0.62519825 0.40395233
0.31258286 0.62519825 0.33815828
0.43085678 0.62399573 0.66930633
0.31284165 0.50035063 0.53171576
0.43758286 0.50019825 0.46898494
0.31258286 0.50019825 0.27231547
0.40108391 0.50191483 0.73681906
0.31350379 0.88159688 0.60002207
0.43758286 0.87519825 0.40395233
0.31258286 0.87519825 0.33815828
0.43567212 0.86822454 0.66791470
0.31283375 0.75465724 0.53426390
0.43758286 0.75019825 0.46898494
0.31258286 0.75019825 0.27231547
0.40146174 0.74815083 0.73467610
0.56413628 0.13191143 0.59884696
0.68758286 0.12519825 0.40395233
0.56258286 0.12519825 0.33815828
0.68425967 0.11779869 0.66853007
0.56259989 0.00038931 0.53726294
0.68758286 0.00019825 0.46898494
0.56258286 0.00019825 0.27231547
0.64554491 0.99954712 0.73587968
0.56318926 0.37720299 0.60516350
0.68758286 0.37519825 0.40395233
0.56258286 0.37519825 0.33815828
0.69330828 0.38290150 0.66717321
0.56283345 0.25588329 0.53454219
0.68758286 0.25019825 0.46898494
0.56258286 0.25019825 0.27231547
0.74429930 0.24911932 0.70314968
0.56144895 0.62467561 0.60674696
0.68758286 0.62519825 0.40395233
0.56258286 0.62519825 0.33815828
0.69274820 0.62054571 0.66760396
0.56222019 0.50145055 0.53770674
0.68758286 0.50019825 0.46898494
0.56258286 0.50019825 0.27231547
0.72512347 0.50094641 0.73740700
0.56222197 0.87010159 0.60071525
0.68758286 0.87519825 0.40395233
0.56258286 0.87519825 0.33815828
0.68438321 0.87940626 0.66923498
0.56250519 0.74589977 0.53539172
0.68758286 0.75019825 0.46898494
0.56258286 0.75019825 0.27231547
0.73017272 0.75039799 0.72105252
0.81228000 0.11942308 0.60291177
0.93758286 0.12519825 0.40395233
0.81258286 0.12519825 0.33815828
0.93843092 0.12649219 0.66831394
0.81284915 0.00040921 0.53261156
0.93758286 0.00019825 0.46898494
0.81258286 0.00019825 0.27231547
0.98708757 0.00068149 0.72141140
0.81232001 0.37413311 0.59505343
0.93758286 0.37519825 0.40395233
0.81258286 0.37519825 0.33815828
0.93334879 0.36930223 0.66649635
0.81308939 0.24487782 0.53487508
0.93758286 0.25019825 0.46898494
0.81258286 0.25019825 0.27231547
0.89128292 0.24861445 0.72772233
0.81027385 0.62836276 0.59482804
0.93758286 0.62519825 0.40395233
0.81258286 0.62519825 0.33815828
0.93363841 0.62770423 0.66563345
0.81251385 0.50086479 0.53202761
0.93758286 0.50019825 0.46898494
0.81258286 0.50019825 0.27231547
0.86933818 0.49853403 0.70078149
0.81109405 0.88037501 0.60317649
0.93758286 0.87519825 0.40395233
0.81258286 0.87519825 0.33815828
0.94024814 0.87648936 0.66691002
0.81235620 0.75635180 0.53454691
0.93758286 0.75019825 0.46898494
0.81258286 0.75019825 0.27231547
0.88580830 0.75237328 0.71991987
0.75012179 0.75428468 0.87977715
0.76917812 0.66131409 0.89312691
0.64370192 0.75198245 0.87101791
0.83817567 0.78348450 0.84597854
0.74917992 0.80940335 0.94082945
position of ions in cartesian coordinates (Angst):
0.98148054 2.00586903 12.55622033
2.88147532 1.92318033 8.42722119
0.96134032 1.92318033 7.05463098
2.92251014 2.04723258 13.95274145
0.96219301 0.01211682 11.21247694
2.88147532 0.00304533 9.78392630
0.96134032 0.00304533 5.68102355
2.08351499 0.05435779 14.83586241
0.98821714 5.75307654 12.63269533
2.88147532 5.76345033 8.42722119
0.96134032 5.76345033 7.05463098
2.97605963 5.62542105 13.95536838
0.96535309 3.89387602 11.15594426
2.88147532 3.84331533 9.78392630
0.96134032 3.84331533 5.68102355
3.52065708 3.82760725 15.40722971
0.96421146 9.57972356 12.57780282
2.88147532 9.60372033 8.42722119
0.96134032 9.60372033 7.05463098
2.94535560 9.57389326 13.88163088
0.96514664 7.65518792 11.21206742
2.88147532 7.68358533 9.78392630
0.96134032 7.68358533 5.68102355
3.94902122 7.61739383 14.63484529
0.96192435 13.34937561 12.49572952
2.88147532 13.44399033 8.42722119
0.96134032 13.44399033 7.05463098
2.86881349 13.44758483 13.88089675
0.96161482 11.45380359 11.13879201
2.88147532 11.52385533 9.78392630
0.96134032 11.52385533 5.68102355
3.94297971 11.52169925 14.64874788
4.78640439 1.83828441 12.51644854
6.72174532 1.92318033 8.42722119
4.80161032 1.92318033 7.05463098
6.73960534 1.92347680 13.85523826
4.79806022 0.01384463 11.08278339
6.72174532 0.00304533 9.78392630
4.80161032 0.00304533 5.68102355
7.67700219 15.31322547 14.70545747
4.80894385 5.75385196 12.42408113
6.72174532 5.76345033 8.42722119
4.80161032 5.76345033 7.05463098
6.65900775 5.89417558 13.92712865
4.79444745 3.78457426 11.14713761
6.72174532 3.84331533 9.78392630
4.80161032 3.84331533 5.68102355
5.75144550 3.88773113 14.66553401
4.85501311 9.62328467 12.40973731
6.72174532 9.60372033 8.42722119
4.80161032 9.60372033 7.05463098
6.61842547 9.58524833 13.96301511
4.80558561 7.68592606 11.09261165
6.72174532 7.68358533 9.78392630
4.80161032 7.68358533 5.68102355
6.16108203 7.70995386 15.37146028
4.81575680 13.54228020 12.51761242
6.72174532 13.44399033 8.42722119
4.80161032 13.44399033 7.05463098
6.69239429 13.33686662 13.93398304
4.80546426 11.59235024 11.14577074
6.72174532 11.52385533 9.78392630
4.80161032 11.52385533 5.68102355
6.16688591 11.49240475 15.32675402
8.66574253 2.02630203 12.49309737
10.56201532 1.92318033 8.42722119
8.64188032 1.92318033 7.05463098
10.51096753 1.80951510 13.94682084
8.64214192 0.00598022 11.20833647
10.56201532 0.00304533 9.78392630
8.64188032 0.00304533 5.68102355
9.91626701 15.35412327 15.35186301
8.65119528 5.79424531 12.62487252
10.56201532 5.76345033 8.42722119
8.64188032 5.76345033 7.05463098
10.64996395 5.88178057 13.91851413
8.64572965 3.93064369 11.15157640
10.56201532 3.84331533 9.78392630
8.64188032 3.84331533 5.68102355
11.43324109 3.82674180 14.66905237
8.62446224 9.59569202 12.65790654
10.56201532 9.60372033 8.42722119
8.64188032 9.60372033 7.05463098
10.64136052 9.53225229 13.92750041
8.63630932 7.70282201 11.21759499
10.56201532 7.68358533 9.78392630
8.64188032 7.68358533 5.68102355
11.13867963 7.69507788 15.38372584
8.63633666 13.36570013 12.53207349
10.56201532 13.44399033 8.42722119
8.64188032 13.44399033 7.05463098
10.51286524 13.50862991 13.96152661
8.64068722 11.45782604 11.16929923
10.56201532 11.52385533 9.78392630
8.64188032 11.52385533 5.68102355
11.21624157 11.52692356 15.04253999
12.47749806 1.83446749 12.57789711
14.40228532 1.92318033 8.42722119
12.48215032 1.92318033 7.05463098
14.41531244 1.94305665 13.94231195
12.48624082 0.00628591 11.11129976
14.40228532 0.00304533 9.78392630
12.48215032 0.00304533 5.68102355
15.16273113 0.01046842 15.05002691
12.47811266 5.74708863 12.41395705
14.40228532 5.76345033 8.42722119
12.48215032 5.76345033 7.05463098
14.33724543 5.67288110 13.90439353
12.48993117 3.76158778 11.15852113
14.40228532 3.84331533 9.78392630
12.48215032 3.84331533 5.68102355
13.69106824 3.81898646 15.18168503
12.44668143 9.65233063 12.40925498
14.40228532 9.60372033 8.42722119
12.48215032 9.60372033 7.05463098
14.34169431 9.64221489 13.88639178
12.48109025 7.69382411 11.09911744
14.40228532 7.68358533 9.78392630
12.48215032 7.68358533 5.68102355
13.35397333 7.65802112 14.61964738
12.45928059 13.52351096 12.58341968
14.40228532 13.44399033 8.42722119
12.48215032 13.44399033 7.05463098
14.44322690 13.46382318 13.91302348
12.47866858 11.61838051 11.15167487
14.40228532 11.52385533 9.78392630
12.48215032 11.52385533 5.68102355
13.60697216 11.55726614 15.01891073
11.52268083 11.58662731 18.35384052
11.81540664 10.15849864 18.63234215
9.88795669 11.55126257 18.17110596
12.87528352 12.03516808 17.64873662
11.50821269 12.43330961 19.62750872
--------------------------------------------------------------------------------------------------------
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 170283. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12472. 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 1593
Maximum index for augmentation-charges 519 (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 0.0912: real time 0.1962
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 1.8602: real time 2.3113
SETDIJ: cpu time 0.1145: real time 0.1148
EDDAV: cpu time 12.3235: real time 28.2231
DOS: cpu time 0.0049: real time 0.0088
--------------------------------------------
LOOP: cpu time 14.3073: real time 30.6621
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1527674E+04 (-0.1224558E+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 = 25651.48640503
-Hartree energ DENC = -38219.41077459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.65024057
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.01658218
eigenvalues EBANDS = -419.51474220
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1527.67401188 eV
energy without entropy = 1527.69059406 energy(sigma->0) = 1527.67953927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 9.6038: real time 15.5847
DOS: cpu time 0.0139: real time 0.0565
--------------------------------------------
LOOP: cpu time 9.6231: real time 15.6512
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2024849E+04 (-0.1939396E+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 = 25651.48640503
-Hartree energ DENC = -38219.41077459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.65024057
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.00271686
eigenvalues EBANDS = -2444.38284630
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.17479318 eV
energy without entropy = -497.17751004 energy(sigma->0) = -497.17569880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 17.1349: real time 34.6330
DOS: cpu time 0.0073: real time 0.0138
--------------------------------------------
LOOP: cpu time 17.1431: real time 34.6495
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1677207E+03 (-0.1632583E+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 = 25651.48640503
-Hartree energ DENC = -38219.41077459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.65024057
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.11789762
eigenvalues EBANDS = -2611.98288309
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -664.89544446 eV
energy without entropy = -664.77754683 energy(sigma->0) = -664.85614525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 14.7026: real time 34.5287
DOS: cpu time 0.0033: real time 0.0067
--------------------------------------------
LOOP: cpu time 14.7069: real time 34.5372
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.8175479E+01 (-0.8123841E+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 = 25651.48640503
-Hartree energ DENC = -38219.41077459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.65024057
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.13331808
eigenvalues EBANDS = -2620.14294115
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -673.07092296 eV
energy without entropy = -672.93760488 energy(sigma->0) = -673.02648360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 8.7730: real time 25.2498
DOS: cpu time 0.0026: real time 0.0100
CHARGE: cpu time 0.1741: real time 2.2064
MIXING: cpu time 0.0585: real time 0.1152
--------------------------------------------
LOOP: cpu time 9.0132: real time 27.5920
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2009431E+00 (-0.2004317E+00)
number of electron 519.9999953 magnetization
augmentation part -30.8392288 magnetization
Broyden mixing:
rms(total) = 0.40913E+01 rms(broyden)= 0.40910E+01
rms(prec ) = 0.42781E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.48640503
-Hartree energ DENC = -38219.41077459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.65024057
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.13478388
eigenvalues EBANDS = -2620.34241847
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -673.27186610 eV
energy without entropy = -673.13708221 energy(sigma->0) = -673.22693813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 1.0786: real time 1.2835
SETDIJ: cpu time 0.2083: real time 0.2678
EDDAV: cpu time 8.5195: real time 15.0132
DOS: cpu time 0.0127: real time 0.0412
CHARGE: cpu time 0.6312: real time 6.0731
MIXING: cpu time 0.4360: real time 1.5103
--------------------------------------------
LOOP: cpu time 10.8884: real time 24.1977
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1329014E+02 (-0.2132623E+01)
number of electron 519.9999959 magnetization
augmentation part -30.4610790 magnetization
Broyden mixing:
rms(total) = 0.24390E+01 rms(broyden)= 0.24389E+01
rms(prec ) = 0.25285E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2758
2.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.48640503
-Hartree energ DENC = -38470.12736778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1200.33015288
PAW double counting = 25059.37116805 -22796.09833216
entropy T*S EENTRO = -0.20109931
eigenvalues EBANDS = -2364.36444875
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -659.98172569 eV
energy without entropy = -659.78062638 energy(sigma->0) = -659.91469259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 5.1278: real time 17.4938
SETDIJ: cpu time 0.1363: real time 0.2992
EDDAV: cpu time 18.5068: real time 24.7756
DOS: cpu time 0.0060: real time 0.0114
CHARGE: cpu time 0.2406: real time 3.1660
MIXING: cpu time 0.0798: real time 0.1968
--------------------------------------------
LOOP: cpu time 24.0987: real time 45.9449
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.7039887E+00 (-0.2252128E+01)
number of electron 519.9999933 magnetization
augmentation part -30.1130867 magnetization
Broyden mixing:
rms(total) = 0.84774E+00 rms(broyden)= 0.84767E+00
rms(prec ) = 0.13475E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5183
2.4451 0.5915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.48640503
-Hartree energ DENC = -38652.25587945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1180.77295508
PAW double counting = 50435.66647331 -48178.91946110
entropy T*S EENTRO = 0.08135452
eigenvalues EBANDS = -2194.84577637
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -659.27773702 eV
energy without entropy = -659.35909154 energy(sigma->0) = -659.30485519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.6707: real time 1.9454
SETDIJ: cpu time 0.0937: real time 0.3387
EDDAV: cpu time 9.9638: real time 22.3329
DOS: cpu time 0.0094: real time 0.0306
CHARGE: cpu time 0.2430: real time 4.0942
MIXING: cpu time 0.1100: real time 0.1108
--------------------------------------------
LOOP: cpu time 11.0994: real time 28.8808
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.2896747E+01 (-0.1185710E+01)
number of electron 519.9999951 magnetization
augmentation part -30.0749831 magnetization
Broyden mixing:
rms(total) = 0.36937E+00 rms(broyden)= 0.36924E+00
rms(prec ) = 0.53560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2246
2.4845 0.6523 0.5371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.48640503
-Hartree energ DENC = -38671.32808520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.97392912
PAW double counting = 56106.15975030 -53850.17975060
entropy T*S EENTRO = -0.10171490
eigenvalues EBANDS = -2175.72576780
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.38099019 eV
energy without entropy = -656.27927529 energy(sigma->0) = -656.34708522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 1.2790: real time 2.4005
SETDIJ: cpu time 0.1012: real time 0.2219
EDDAV: cpu time 21.5373: real time 31.7391
DOS: cpu time 0.0036: real time 0.0241
CHARGE: cpu time 0.3521: real time 3.5795
MIXING: cpu time 0.0767: real time 0.1768
--------------------------------------------
LOOP: cpu time 23.3517: real time 38.1437
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.2445823E+00 (-0.2827620E+00)
number of electron 519.9999943 magnetization
augmentation part -30.0449247 magnetization
Broyden mixing:
rms(total) = 0.24676E+00 rms(broyden)= 0.24672E+00
rms(prec ) = 0.30640E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1053
2.4715 0.7788 0.7788 0.3920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.48640503
-Hartree energ DENC = -38687.30231583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.87376297
PAW double counting = 58014.16504544 -55758.07229754
entropy T*S EENTRO = 0.02652341
eigenvalues EBANDS = -2160.84810751
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.13640785 eV
energy without entropy = -656.16293126 energy(sigma->0) = -656.14524898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 1.2193: real time 1.5597
SETDIJ: cpu time 0.0974: real time 0.0973
EDDAV: cpu time 10.9706: real time 20.6683
DOS: cpu time 0.0094: real time 0.0269
CHARGE: cpu time 0.8672: real time 2.1307
MIXING: cpu time 0.6163: real time 0.8913
--------------------------------------------
LOOP: cpu time 13.7814: real time 25.3753
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.1709254E-01 (-0.1007001E+00)
number of electron 519.9999943 magnetization
augmentation part -30.0578730 magnetization
Broyden mixing:
rms(total) = 0.16574E+00 rms(broyden)= 0.16572E+00
rms(prec ) = 0.20788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0635
2.3940 1.0000 1.0000 0.4926 0.4311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.48640503
-Hartree energ DENC = -38692.18919326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.74688186
PAW double counting = 58303.72584548 -56047.31388539
entropy T*S EENTRO = -0.01461028
eigenvalues EBANDS = -2156.34909714
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.11931531 eV
energy without entropy = -656.10470503 energy(sigma->0) = -656.11444521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 6.1198: real time 15.1678
SETDIJ: cpu time 0.3606: real time 1.0752
EDDAV: cpu time 10.6866: real time 24.4520
DOS: cpu time 0.0048: real time 0.0088
CHARGE: cpu time 0.2238: real time 1.8153
MIXING: cpu time 0.0389: real time 0.1376
--------------------------------------------
LOOP: cpu time 17.4656: real time 42.6877
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.2097480E-01 (-0.2633467E-01)
number of electron 519.9999943 magnetization
augmentation part -30.0700300 magnetization
Broyden mixing:
rms(total) = 0.12022E+00 rms(broyden)= 0.12020E+00
rms(prec ) = 0.15494E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0389
2.3014 1.2257 1.2257 0.5569 0.5569 0.3667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.48640503
-Hartree energ DENC = -38695.70449046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.86039935
PAW double counting = 58040.31094481 -55783.59739469
entropy T*S EENTRO = -0.00927577
eigenvalues EBANDS = -2153.00623219
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.09834050 eV
energy without entropy = -656.08906474 energy(sigma->0) = -656.09524858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 1.4195: real time 2.8418
SETDIJ: cpu time 0.0990: real time 0.2287
EDDAV: cpu time 8.7952: real time 25.9011
DOS: cpu time 0.0305: real time 0.0803
CHARGE: cpu time 0.6155: real time 3.4562
MIXING: cpu time 0.1060: real time 0.1381
--------------------------------------------
LOOP: cpu time 11.0667: real time 32.6471
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.3333638E-02 (-0.1655968E-01)
number of electron 519.9999943 magnetization
augmentation part -30.0802306 magnetization
Broyden mixing:
rms(total) = 0.96462E-01 rms(broyden)= 0.96446E-01
rms(prec ) = 0.13900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0237
2.1938 1.4759 1.4759 0.6461 0.6461 0.4115 0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.48640503
-Hartree energ DENC = -38700.71587069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.90740464
PAW double counting = 57741.06387414 -55484.12845865
entropy T*S EENTRO = -0.00765024
eigenvalues EBANDS = -2148.17467120
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.10167414 eV
energy without entropy = -656.09402390 energy(sigma->0) = -656.09912406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 1.1756: real time 1.8714
SETDIJ: cpu time 0.0800: real time 0.0807
EDDAV: cpu time 17.0041: real time 35.0799
DOS: cpu time 0.0138: real time 0.0316
CHARGE: cpu time 0.1452: real time 3.5639
MIXING: cpu time 0.1837: real time 0.3111
--------------------------------------------
LOOP: cpu time 18.6033: real time 40.9405
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.1105304E-01 (-0.1036488E-01)
number of electron 519.9999944 magnetization
augmentation part -30.0864977 magnetization
Broyden mixing:
rms(total) = 0.50552E-01 rms(broyden)= 0.50538E-01
rms(prec ) = 0.69663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0686
2.1693 2.1693 1.4362 0.8014 0.8014 0.4986 0.3866 0.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.48640503
-Hartree energ DENC = -38706.76795248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.85310288
PAW double counting = 57513.31314359 -55256.21497541
entropy T*S EENTRO = -0.01604617
eigenvalues EBANDS = -2142.32019490
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.09062110 eV
energy without entropy = -656.07457493 energy(sigma->0) = -656.08527238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 1.3061: real time 1.9562
SETDIJ: cpu time 0.0888: real time 0.0894
EDDAV: cpu time 8.4286: real time 15.3919
DOS: cpu time 0.0062: real time 0.0429
CHARGE: cpu time 0.2685: real time 3.0154
MIXING: cpu time 0.1929: real time 0.2132
--------------------------------------------
LOOP: cpu time 10.3010: real time 20.7193
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1240358E-03 (-0.3709281E-02)
number of electron 519.9999944 magnetization
augmentation part -30.0905443 magnetization
Broyden mixing:
rms(total) = 0.36434E-01 rms(broyden)= 0.36427E-01
rms(prec ) = 0.54185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0336
2.2267 2.2267 1.5070 0.9119 0.6692 0.6692 0.4301 0.3780 0.2837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25651.48640503
-Hartree energ DENC = -38714.02618519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.65539230
PAW double counting = 57410.74946200 -55153.55658205
entropy T*S EENTRO = -0.02885498
eigenvalues EBANDS = -2135.34145168
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.09049707 eV
energy without entropy = -656.06164208 energy(sigma->0) = -656.08087874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 1.2969: real time 2.2659
SETDIJ: cpu time 0.1459: real time 0.3396