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 0.600- 13 2.34 100 2.36 4 2.40 5 2.41
2 0.188 0.125 0.403- 6 2.35 14 2.35 3 2.36 35 2.36
3 0.063 0.125 0.337- 2 2.36 98 2.36 15 2.36 7 2.36
4 0.191 0.133 0.667- 8 2.33 33 2.36 16 2.38 1 2.40
5 0.063 0.000 0.536- 6 2.39 102 2.39 25 2.40 1 2.41
6 0.188 0.000 0.468- 37 2.31 26 2.35 2 2.35 5 2.39
7 0.063 0.000 0.271- 3 2.36 27 2.36
8 0.128 0.004 0.705- 104 2.33 4 2.33 28 2.34
9 0.065 0.375 0.604- 21 2.37 13 2.37 108 2.37 12 2.39
10 0.188 0.375 0.403- 14 2.35 22 2.35 11 2.36 43 2.36
11 0.063 0.375 0.337- 10 2.36 106 2.36 23 2.36 15 2.36
12 0.194 0.366 0.668- 24 2.32 16 2.38 41 2.39 9 2.39
13 0.063 0.253 0.533- 1 2.34 14 2.36 110 2.36 9 2.37
14 0.188 0.250 0.468- 45 2.35 10 2.35 2 2.35 13 2.36
15 0.063 0.250 0.271- 3 2.36 11 2.36
16 0.229 0.249 0.738- 48 2.36 12 2.38 4 2.38
17 0.063 0.624 0.602- 21 2.36 29 2.37 116 2.37 20 2.37
18 0.188 0.625 0.403- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.063 0.625 0.337- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.192 0.623 0.664- 32 2.32 24 2.33 17 2.37 49 2.41
21 0.063 0.499 0.536- 17 2.36 9 2.37 22 2.38 118 2.39
22 0.188 0.500 0.468- 53 2.33 18 2.35 10 2.35 21 2.38
23 0.063 0.500 0.271- 11 2.36 19 2.36
24 0.257 0.496 0.701- 12 2.32 20 2.33 56 2.33
25 0.062 0.869 0.598- 29 2.33 124 2.36 28 2.36 5 2.40
26 0.188 0.875 0.403- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.063 0.875 0.337- 26 2.36 122 2.36 31 2.36 7 2.36
28 0.187 0.876 0.664- 8 2.34 32 2.34 25 2.36 57 2.37
29 0.062 0.746 0.533- 25 2.33 126 2.35 30 2.35 17 2.37
30 0.188 0.750 0.468- 18 2.35 26 2.35 29 2.35 61 2.36
31 0.063 0.750 0.271- 19 2.36 27 2.36
32 0.257 0.750 0.701- 20 2.32 64 2.32 28 2.34
33 0.311 0.119 0.598- 37 2.32 4 2.36 36 2.37 45 2.38
34 0.438 0.125 0.403- 38 2.35 46 2.35 35 2.36 67 2.36
35 0.313 0.125 0.337- 2 2.36 34 2.36 39 2.36 47 2.36
36 0.438 0.124 0.663- 48 2.35 40 2.35 65 2.36 33 2.37
37 0.312 0.001 0.530- 6 2.31 33 2.32 38 2.32 57 2.33
38 0.438 0.000 0.468- 37 2.32 34 2.35 58 2.35 69 2.39
39 0.313 0.000 0.271- 35 2.36 59 2.36
40 0.500 0.996 0.704- 60 2.34 72 2.34 36 2.35
41 0.313 0.374 0.594- 53 2.35 45 2.35 44 2.39 12 2.39
42 0.438 0.375 0.403- 46 2.35 54 2.35 43 2.36 75 2.36
43 0.313 0.375 0.337- 10 2.36 42 2.36 47 2.36 55 2.36
44 0.433 0.384 0.666- 48 2.32 56 2.38 73 2.38 41 2.39
45 0.312 0.246 0.533- 41 2.35 14 2.35 46 2.36 33 2.38
46 0.438 0.250 0.468- 34 2.35 42 2.35 45 2.36 77 2.36
47 0.313 0.250 0.271- 35 2.36 43 2.36
48 0.374 0.253 0.702- 44 2.32 36 2.35 16 2.36
49 0.316 0.626 0.593- 61 2.34 53 2.34 52 2.35 20 2.41
50 0.438 0.625 0.403- 54 2.35 62 2.35 51 2.36 83 2.36
51 0.313 0.625 0.337- 18 2.36 50 2.36 55 2.36 63 2.36
52 0.430 0.623 0.668- 49 2.35 64 2.39 56 2.39 81 2.39
53 0.313 0.500 0.530- 54 2.32 22 2.33 49 2.34 41 2.35
54 0.438 0.500 0.468- 53 2.32 50 2.35 42 2.35 85 2.39
55 0.313 0.500 0.271- 43 2.36 51 2.36
56 0.401 0.502 0.736- 24 2.33 44 2.38 52 2.39
57 0.313 0.881 0.598- 37 2.33 60 2.36 28 2.37 61 2.38
58 0.438 0.875 0.403- 38 2.35 62 2.35 59 2.36 91 2.36
59 0.313 0.875 0.337- 26 2.36 58 2.36 39 2.36 63 2.36
60 0.435 0.868 0.666- 40 2.34 57 2.36 64 2.37 89 2.39
61 0.313 0.754 0.533- 49 2.34 62 2.35 30 2.36 57 2.38
62 0.438 0.750 0.468- 61 2.35 58 2.35 50 2.35 93 2.37
63 0.313 0.750 0.271- 51 2.36 59 2.36
64 0.401 0.748 0.733- 32 2.32 60 2.37 52 2.39
65 0.564 0.131 0.597- 77 2.33 68 2.36 36 2.36 69 2.39
66 0.688 0.125 0.403- 70 2.35 78 2.35 67 2.36 99 2.36
67 0.563 0.125 0.337- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.683 0.116 0.668- 80 2.32 65 2.36 72 2.38 97 2.40
69 0.562 0.000 0.536- 38 2.39 70 2.39 65 2.39 89 2.40
70 0.688 0.000 0.468- 101 2.34 90 2.35 66 2.35 69 2.39
71 0.563 0.000 0.271- 67 2.36 91 2.36
72 0.645 0.000 0.738- 40 2.34 68 2.38 92 2.38
73 0.562 0.377 0.604- 85 2.37 77 2.38 44 2.38 76 2.38
74 0.688 0.375 0.403- 78 2.35 86 2.35 75 2.36 107 2.36
75 0.563 0.375 0.337- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.693 0.383 0.665- 80 2.32 105 2.37 73 2.38 88 2.39
77 0.563 0.255 0.533- 65 2.33 78 2.36 46 2.36 73 2.38
78 0.688 0.250 0.468- 66 2.35 74 2.35 77 2.36 109 2.36
79 0.563 0.250 0.271- 67 2.36 75 2.36
80 0.737 0.248 0.703- 112 2.29 76 2.32 68 2.32
81 0.561 0.624 0.605- 85 2.38 93 2.38 84 2.39 52 2.39
82 0.688 0.625 0.403- 86 2.35 94 2.35 83 2.36 115 2.36
83 0.563 0.625 0.337- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.692 0.617 0.666- 96 2.33 113 2.37 81 2.39 88 2.40
85 0.562 0.501 0.536- 73 2.37 81 2.38 54 2.39 86 2.40
86 0.688 0.500 0.468- 117 2.32 82 2.35 74 2.35 85 2.40
87 0.563 0.500 0.271- 75 2.36 83 2.36
88 0.723 0.500 0.738- 120 2.34 76 2.39 84 2.40
89 0.562 0.870 0.599- 93 2.34 92 2.36 60 2.39 69 2.40
90 0.688 0.875 0.403- 70 2.35 94 2.35 91 2.36 123 2.36
91 0.563 0.875 0.337- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.683 0.884 0.668- 96 2.33 89 2.36 72 2.38 121 2.40
93 0.562 0.746 0.534- 89 2.34 62 2.37 94 2.37 81 2.38
94 0.688 0.750 0.468- 82 2.35 90 2.35 125 2.36 93 2.37
95 0.563 0.750 0.271- 83 2.36 91 2.36
96 0.734 0.751 0.707- 128 2.28 84 2.33 92 2.33
97 0.812 0.120 0.603- 101 2.38 100 2.40 68 2.40 109 2.40
98 0.938 0.125 0.403- 102 2.35 110 2.35 3 2.36 99 2.36
99 0.813 0.125 0.337- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.941 0.118 0.668- 112 2.34 1 2.36 104 2.37 97 2.40
101 0.813 0.000 0.531- 102 2.33 70 2.34 97 2.38 121 2.38
102 0.938 0.000 0.468- 101 2.33 98 2.35 122 2.35 5 2.39
103 0.813 0.000 0.271- 99 2.36 123 2.36
104 0.982 1.000 0.735- 8 2.33 124 2.36 100 2.37
105 0.811 0.374 0.593- 117 2.34 109 2.35 76 2.37 108 2.40
106 0.938 0.375 0.403- 110 2.35 118 2.35 11 2.36 107 2.36
107 0.813 0.375 0.337- 74 2.36 106 2.36 111 2.36 119 2.36
108 0.934 0.372 0.663- 112 2.32 120 2.33 9 2.37 105 2.40
109 0.813 0.244 0.533- 105 2.35 110 2.36 78 2.36 97 2.40
110 0.938 0.250 0.468- 98 2.35 106 2.35 109 2.36 13 2.36
111 0.813 0.250 0.271- 99 2.36 107 2.36
112 0.886 0.246 0.713- 80 2.29 108 2.32 100 2.34
113 0.810 0.627 0.593- 117 2.34 125 2.34 84 2.37 116 2.39
114 0.938 0.625 0.403- 118 2.35 126 2.35 19 2.36 115 2.36
115 0.813 0.625 0.337- 82 2.36 114 2.36 119 2.36 127 2.36
116 0.933 0.626 0.663- 128 2.31 120 2.33 17 2.37 113 2.39
117 0.812 0.500 0.530- 86 2.32 118 2.32 105 2.34 113 2.34
118 0.938 0.500 0.468- 117 2.32 114 2.35 106 2.35 21 2.39
119 0.813 0.500 0.271- 107 2.36 115 2.36
120 0.866 0.499 0.699- 108 2.33 116 2.33 88 2.34
121 0.812 0.880 0.604- 101 2.38 92 2.40 124 2.40 125 2.40
122 0.938 0.875 0.403- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.813 0.875 0.337- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.942 0.883 0.668- 128 2.33 25 2.36 104 2.36 121 2.40
125 0.812 0.756 0.533- 113 2.34 94 2.36 126 2.36 121 2.40
126 0.938 0.750 0.468- 29 2.35 114 2.35 122 2.35 125 2.36
127 0.813 0.750 0.271- 115 2.36 123 2.36
128 0.883 0.754 0.708- 96 2.28 116 2.31 124 2.33
129 0.758 0.758 0.924- 132 1.48 130 1.49 131 1.51 133 1.51
130 0.794 0.669 0.913- 129 1.49
131 0.666 0.761 0.899- 129 1.51
132 0.816 0.821 0.891- 129 1.48
133 0.755 0.781 0.994- 129 1.51
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)
0.063852710 0.130677760 0.600131580
0.187520710 0.125049560 0.402724150
0.062520710 0.125049560 0.336930100
0.190518500 0.133143160 0.667189900
0.062593930 0.000266910 0.536143560
0.187520710 0.000049560 0.467756760
0.062520710 0.000049560 0.271087290
0.128416520 0.004265390 0.704935480
0.065265790 0.374726350 0.603683230
0.187520710 0.375049560 0.402724150
0.062520710 0.375049560 0.336930100
0.193834280 0.366099750 0.667929060
0.062681020 0.253217680 0.533377710
0.187520710 0.250049560 0.467756760
0.062520710 0.250049560 0.271087290
0.228930210 0.248827890 0.737752200
0.062925540 0.623575080 0.601631560
0.187520710 0.625049560 0.402724150
0.062520710 0.625049560 0.336930100
0.191867800 0.622922150 0.664292400
0.062863760 0.498547130 0.535886700
0.187520710 0.500049560 0.467756760
0.062520710 0.500049560 0.271087290
0.257374270 0.495615380 0.700763210
0.062032630 0.868648970 0.598068170
0.187520710 0.875049560 0.402724150
0.062520710 0.875049560 0.336930100
0.187205910 0.875645750 0.663739780
0.062405380 0.745797650 0.532616400
0.187520710 0.750049560 0.467756760
0.062520710 0.750049560 0.271087290
0.256570580 0.750040820 0.700961680
0.311327730 0.119379650 0.598266970
0.437520710 0.125049560 0.402724150
0.312520710 0.125049560 0.336930100
0.438163460 0.124375210 0.662721950
0.312333060 0.000735210 0.529764880
0.437520710 0.000049560 0.467756760
0.312520710 0.000049560 0.271087290
0.499529710 0.996401160 0.704224230
0.312674050 0.374213800 0.594220370
0.437520710 0.375049560 0.402724150
0.312520710 0.375049560 0.336930100
0.432849880 0.383558470 0.666427360
0.312106520 0.246210150 0.532894670
0.437520710 0.250049560 0.467756760
0.312520710 0.250049560 0.271087290
0.374246510 0.252546290 0.701638120
0.315872540 0.626184500 0.593443270
0.437520710 0.625049560 0.402724150
0.312520710 0.625049560 0.336930100
0.430214600 0.623339210 0.668177010
0.312720710 0.499976810 0.530465310
0.437520710 0.500049560 0.467756760
0.312520710 0.500049560 0.271087290
0.401238350 0.501553180 0.736346150
0.313491440 0.881334040 0.598302250
0.437520710 0.875049560 0.402724150
0.312520710 0.875049560 0.336930100
0.435425070 0.868208610 0.666343470
0.312789090 0.754270510 0.532849450
0.437520710 0.750049560 0.467756760
0.312520710 0.750049560 0.271087290
0.401281820 0.748070390 0.733036780
0.563585210 0.131187940 0.597378770
0.687520710 0.125049560 0.402724150
0.562520710 0.125049560 0.336930100
0.682767580 0.115513850 0.667619280
0.562461210 0.000128840 0.535655330
0.687520710 0.000049560 0.467756760
0.562520710 0.000049560 0.271087290
0.644682600 0.000316210 0.738361380
0.562297810 0.377043930 0.603694570
0.687520710 0.375049560 0.402724150
0.562520710 0.375049560 0.336930100
0.692770670 0.383425200 0.665274730
0.562804070 0.255364540 0.533338730
0.687520710 0.250049560 0.467756760
0.562520710 0.250049560 0.271087290
0.737433330 0.248281520 0.702783840
0.560669680 0.624175810 0.605311990
0.687520710 0.625049560 0.402724150
0.562520710 0.625049560 0.336930100
0.692487540 0.617181030 0.665515200
0.562103980 0.501138660 0.536228850
0.687520710 0.500049560 0.467756760
0.562520710 0.500049560 0.271087290
0.723245350 0.500033370 0.738022340
0.561901020 0.869934270 0.599230160
0.687520710 0.875049560 0.402724150
0.562520710 0.875049560 0.336930100
0.682982390 0.884118970 0.668372670
0.562478510 0.745595590 0.534120090
0.687520710 0.750049560 0.467756760
0.562520710 0.750049560 0.271087290
0.734364530 0.751373630 0.706959470
0.812414570 0.119568340 0.603472280
0.937520710 0.125049560 0.402724150
0.812520710 0.125049560 0.336930100
0.941473520 0.117790390 0.668027900
0.812807770 0.000097340 0.531171270
0.937520710 0.000049560 0.467756760
0.812520710 0.000049560 0.271087290
0.982205680 0.999792970 0.734720480
0.810894090 0.373661490 0.592619650
0.937520710 0.375049560 0.402724150
0.812520710 0.375049560 0.336930100
0.933735560 0.371603080 0.663402270
0.812730500 0.243827480 0.533481730
0.937520710 0.250049560 0.467756760
0.812520710 0.250049560 0.271087290
0.886071990 0.245630060 0.713403670
0.809990310 0.626746440 0.592508360
0.937520710 0.625049560 0.402724150
0.812520710 0.625049560 0.336930100
0.932968420 0.626120590 0.662907930
0.812349360 0.500137260 0.529996980
0.937520710 0.500049560 0.467756760
0.812520710 0.500049560 0.271087290
0.866303510 0.498717920 0.698949370
0.812063610 0.880394340 0.603637420
0.937520710 0.875049560 0.402724150
0.812520710 0.875049560 0.336930100
0.941891770 0.882540860 0.667681820
0.812483220 0.756419020 0.533444500
0.937520710 0.750049560 0.467756760
0.812520710 0.750049560 0.271087290
0.883057970 0.754155940 0.708334130
0.758380550 0.758009870 0.923643200
0.794154220 0.669149900 0.913307890
0.666099630 0.760804630 0.898971130
0.816462620 0.820987120 0.890678280
0.754984660 0.780690500 0.994203800
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
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----------------------------------------------------------------------------------------
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)
0.06385271 0.13067776 0.60013158
0.18752071 0.12504956 0.40272415
0.06252071 0.12504956 0.33693010
0.19051850 0.13314316 0.66718990
0.06259393 0.00026691 0.53614356
0.18752071 0.00004956 0.46775676
0.06252071 0.00004956 0.27108729
0.12841652 0.00426539 0.70493548
0.06526579 0.37472635 0.60368323
0.18752071 0.37504956 0.40272415
0.06252071 0.37504956 0.33693010
0.19383428 0.36609975 0.66792906
0.06268102 0.25321768 0.53337771
0.18752071 0.25004956 0.46775676
0.06252071 0.25004956 0.27108729
0.22893021 0.24882789 0.73775220
0.06292554 0.62357508 0.60163156
0.18752071 0.62504956 0.40272415
0.06252071 0.62504956 0.33693010
0.19186780 0.62292215 0.66429240
0.06286376 0.49854713 0.53588670
0.18752071 0.50004956 0.46775676
0.06252071 0.50004956 0.27108729
0.25737427 0.49561538 0.70076321
0.06203263 0.86864897 0.59806817
0.18752071 0.87504956 0.40272415
0.06252071 0.87504956 0.33693010
0.18720591 0.87564575 0.66373978
0.06240538 0.74579765 0.53261640
0.18752071 0.75004956 0.46775676
0.06252071 0.75004956 0.27108729
0.25657058 0.75004082 0.70096168
0.31132773 0.11937965 0.59826697
0.43752071 0.12504956 0.40272415
0.31252071 0.12504956 0.33693010
0.43816346 0.12437521 0.66272195
0.31233306 0.00073521 0.52976488
0.43752071 0.00004956 0.46775676
0.31252071 0.00004956 0.27108729
0.49952971 0.99640116 0.70422423
0.31267405 0.37421380 0.59422037
0.43752071 0.37504956 0.40272415
0.31252071 0.37504956 0.33693010
0.43284988 0.38355847 0.66642736
0.31210652 0.24621015 0.53289467
0.43752071 0.25004956 0.46775676
0.31252071 0.25004956 0.27108729
0.37424651 0.25254629 0.70163812
0.31587254 0.62618450 0.59344327
0.43752071 0.62504956 0.40272415
0.31252071 0.62504956 0.33693010
0.43021460 0.62333921 0.66817701
0.31272071 0.49997681 0.53046531
0.43752071 0.50004956 0.46775676
0.31252071 0.50004956 0.27108729
0.40123835 0.50155318 0.73634615
0.31349144 0.88133404 0.59830225
0.43752071 0.87504956 0.40272415
0.31252071 0.87504956 0.33693010
0.43542507 0.86820861 0.66634347
0.31278909 0.75427051 0.53284945
0.43752071 0.75004956 0.46775676
0.31252071 0.75004956 0.27108729
0.40128182 0.74807039 0.73303678
0.56358521 0.13118794 0.59737877
0.68752071 0.12504956 0.40272415
0.56252071 0.12504956 0.33693010
0.68276758 0.11551385 0.66761928
0.56246121 0.00012884 0.53565533
0.68752071 0.00004956 0.46775676
0.56252071 0.00004956 0.27108729
0.64468260 0.00031621 0.73836138
0.56229781 0.37704393 0.60369457
0.68752071 0.37504956 0.40272415
0.56252071 0.37504956 0.33693010
0.69277067 0.38342520 0.66527473
0.56280407 0.25536454 0.53333873
0.68752071 0.25004956 0.46775676
0.56252071 0.25004956 0.27108729
0.73743333 0.24828152 0.70278384
0.56066968 0.62417581 0.60531199
0.68752071 0.62504956 0.40272415
0.56252071 0.62504956 0.33693010
0.69248754 0.61718103 0.66551520
0.56210398 0.50113866 0.53622885
0.68752071 0.50004956 0.46775676
0.56252071 0.50004956 0.27108729
0.72324535 0.50003337 0.73802234
0.56190102 0.86993427 0.59923016
0.68752071 0.87504956 0.40272415
0.56252071 0.87504956 0.33693010
0.68298239 0.88411897 0.66837267
0.56247851 0.74559559 0.53412009
0.68752071 0.75004956 0.46775676
0.56252071 0.75004956 0.27108729
0.73436453 0.75137363 0.70695947
0.81241457 0.11956834 0.60347228
0.93752071 0.12504956 0.40272415
0.81252071 0.12504956 0.33693010
0.94147352 0.11779039 0.66802790
0.81280777 0.00009734 0.53117127
0.93752071 0.00004956 0.46775676
0.81252071 0.00004956 0.27108729
0.98220568 0.99979297 0.73472048
0.81089409 0.37366149 0.59261965
0.93752071 0.37504956 0.40272415
0.81252071 0.37504956 0.33693010
0.93373556 0.37160308 0.66340227
0.81273050 0.24382748 0.53348173
0.93752071 0.25004956 0.46775676
0.81252071 0.25004956 0.27108729
0.88607199 0.24563006 0.71340367
0.80999031 0.62674644 0.59250836
0.93752071 0.62504956 0.40272415
0.81252071 0.62504956 0.33693010
0.93296842 0.62612059 0.66290793
0.81234936 0.50013726 0.52999698
0.93752071 0.50004956 0.46775676
0.81252071 0.50004956 0.27108729
0.86630351 0.49871792 0.69894937
0.81206361 0.88039434 0.60363742
0.93752071 0.87504956 0.40272415
0.81252071 0.87504956 0.33693010
0.94189177 0.88254086 0.66768182
0.81248322 0.75641902 0.53344450
0.93752071 0.75004956 0.46775676
0.81252071 0.75004956 0.27108729
0.88305797 0.75415594 0.70833413
0.75838055 0.75800987 0.92364320
0.79415422 0.66914990 0.91330789
0.66609963 0.76080463 0.89897113
0.81646262 0.82098712 0.89067828
0.75498466 0.78069050 0.99420380
position of ions in cartesian coordinates (Angst):
0.98084659 2.00735153 12.51989701
2.88052063 1.92089630 8.40159900
0.96038563 1.92089630 7.02900879
2.92656992 2.04522273 13.91886232
0.96151037 0.00410003 11.18498406
2.88052063 0.00076130 9.75830411
0.96038563 0.00076130 5.65540136
1.97261644 0.06552100 14.70630759
1.00255302 5.75620144 12.59399125
2.88052063 5.76116630 8.40159900
0.96038563 5.76116630 7.02900879
2.97750388 5.62368755 13.93428262
0.96284816 3.88969704 11.12728312
2.88052063 3.84103130 9.75830411
0.96038563 3.84103130 5.65540136
3.51661527 3.82226512 15.39092738
0.96660425 9.57878669 12.55118947
2.88052063 9.60143630 8.40159900
0.96038563 9.60143630 7.02900879
2.94729663 9.56875698 13.85841491
0.96565525 7.65822235 11.17962546
2.88052063 7.68130130 9.75830411
0.96038563 7.68130130 5.65540136
3.95354675 7.61318750 14.61926603
0.95288819 13.34338632 12.47685032
2.88052063 13.44170630 8.40159900
0.96038563 13.44170630 7.02900879
2.87568496 13.45086442 13.84688619
0.95861403 11.45625737 11.11140073
2.88052063 11.52157130 9.75830411
0.96038563 11.52157130 5.65540136
3.94120121 11.52143704 14.62340649
4.78233017 1.83380035 12.48099767
6.72079063 1.92089630 8.40159900
4.80065563 1.92089630 7.02900879
6.73066396 1.91053755 13.82565230
4.79777312 0.01129362 11.05191255
6.72079063 0.00076130 9.75830411
4.80065563 0.00076130 5.65540136
7.67331584 15.30579793 14.69146955
4.80301110 5.74832812 12.39657782
6.72079063 5.76116630 8.40159900
4.80065563 5.76116630 7.02900879
6.64904163 5.89187234 13.90295427
4.79429322 3.78205381 11.11720597
6.72079063 3.84103130 9.75830411
4.80065563 3.84103130 5.65540136
5.74883058 3.87938376 14.63751833
4.85214336 9.61887020 12.38036602
6.72079063 9.60143630 8.40159900
4.80065563 9.60143630 7.02900879
6.60856089 9.57516347 13.93945533
4.80372784 7.68018378 11.06652486
6.72079063 7.68130130 9.75830411
4.80065563 7.68130130 5.65540136
6.16345439 7.70439852 15.36159447
4.81556709 13.53824270 12.48173368
6.72079063 13.44170630 8.40159900
4.80065563 13.44170630 7.02900879
6.68859933 13.33662191 13.90120416
4.80477823 11.58640965 11.11626260
6.72079063 11.52157130 9.75830411
4.80065563 11.52157130 5.65540136
6.16412214 11.49116911 15.29255466
8.65727750 2.01518844 12.46246811
10.56106063 1.92089630 8.40159900
8.64092563 1.92089630 7.02900879
10.48804742 1.77441749 13.92782001
8.64001164 0.00197912 11.17479864
10.56106063 0.00076130 9.75830411
8.64092563 0.00076130 5.65540136
9.90302099 0.00485733 15.40363604
8.63750164 5.79180197 12.59422782
10.56106063 5.76116630 8.40159900
8.64092563 5.76116630 7.02900879
10.64170568 5.88982517 13.87890820
8.64527834 3.92267513 11.12646992
10.56106063 3.84103130 9.75830411
8.64092563 3.84103130 5.65540136
11.32777238 3.81387229 14.66142025
8.61249181 9.58801455 12.62797031
10.56106063 9.60143630 8.40159900
8.64092563 9.60143630 7.02900879
10.63735650 9.48056718 13.88392486
8.63452421 7.69803105 11.18676337
10.56106063 7.68130130 9.75830411
8.64092563 7.68130130 5.65540136
11.10982968 7.68105260 15.39656302
8.63140652 13.36312992 12.50109166
10.56106063 13.44170630 8.40159900
8.64092563 13.44170630 7.02900879
10.49134713 13.58102223 13.94353717
8.64027739 11.45315351 11.14277059
10.56106063 11.52157130 9.75830411
8.64092563 11.52157130 5.65540136
11.28063229 11.54191044 14.74853191
12.47956520 1.83669884 12.58959043
14.40133063 1.92089630 8.40159900
12.48119563 1.92089630 7.02900879
14.46205006 1.80938760 13.93634461
12.48560518 0.00149525 11.08125254
14.40133063 0.00076130 9.75830411
12.48119563 0.00076130 5.65540136
15.08774003 15.35789980 15.32767988
12.45620899 5.73984404 12.36318373
14.40133063 5.76116630 8.40159900
12.48119563 5.76116630 7.02900879
14.34318664 5.70822464 13.83984508
12.48441823 3.74545343 11.12945317
14.40133063 3.84103130 9.75830411
12.48119563 3.84103130 5.65540136
13.61102272 3.77314300 14.88297029
12.44232595 9.62750220 12.36086201
14.40133063 9.60143630 8.40159900
12.48119563 9.60143630 7.02900879
14.33140254 9.61788847 13.82953220
12.47856351 7.68264846 11.05675460
14.40133063 7.68130130 9.75830411
12.48119563 7.68130130 5.65540136
13.30735752 7.66084587 14.58142584
12.47417408 13.52380789 12.59303557
14.40133063 13.44170630 8.40159900
12.48119563 13.44170630 7.02900879
14.46847483 13.55678075 13.92912471
12.48061974 11.61941308 11.12867648
14.40133063 11.52157130 9.75830411
12.48119563 11.52157130 5.65540136
13.56472412 11.58464973 14.77720995
11.64954430 11.64385025 19.26897055
12.19906651 10.27886515 19.05335614
10.23200970 11.68678079 18.75426380
12.54174762 12.61124883 18.58125902
11.59737976 11.99224923 20.74100014
--------------------------------------------------------------------------------------------------------
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 170295. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12484. 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 1598
Maximum index for augmentation-charges 524 (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 0.0549: real time 0.0549
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 1.2648: real time 1.2811
SETDIJ: cpu time 0.1913: real time 0.1952
EDDAV: cpu time 8.6618: real time 13.9201
DOS: cpu time 0.0045: real time 0.0090
--------------------------------------------
LOOP: cpu time 10.1255: real time 15.4084
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1528700E+04 (-0.1224622E+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 = 25530.66877620
-Hartree energ DENC = -38093.02612354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.39441259
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.01464794
eigenvalues EBANDS = -424.34269065
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1528.70014376 eV
energy without entropy = 1528.68549582 energy(sigma->0) = 1528.69526112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 17.7102: real time 29.9097
DOS: cpu time 0.0168: real time 0.1263
--------------------------------------------
LOOP: cpu time 17.7277: real time 30.0367
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.2023066E+04 (-0.1941851E+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 = 25530.66877620
-Hartree energ DENC = -38093.02612354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.39441259
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.00564295
eigenvalues EBANDS = -2447.39994091
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -494.36611149 eV
energy without entropy = -494.37175444 energy(sigma->0) = -494.36799248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 14.7350: real time 36.0315
DOS: cpu time 0.0266: real time 0.0546
--------------------------------------------
LOOP: cpu time 14.7685: real time 36.0960
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1710386E+03 (-0.1656459E+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 = 25530.66877620
-Hartree energ DENC = -38093.02612354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.39441259
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.11554319
eigenvalues EBANDS = -2618.31739537
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -665.40475209 eV
energy without entropy = -665.28920890 energy(sigma->0) = -665.36623770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 16.4810: real time 37.7583
DOS: cpu time 0.0074: real time 0.0308
--------------------------------------------
LOOP: cpu time 16.4902: real time 37.7921
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.8941236E+01 (-0.8869942E+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 = 25530.66877620
-Hartree energ DENC = -38093.02612354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.39441259
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.11955751
eigenvalues EBANDS = -2627.25461707
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.34598811 eV
energy without entropy = -674.22643060 energy(sigma->0) = -674.30613561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 7.2666: real time 26.5064
DOS: cpu time 0.0254: real time 0.0790
CHARGE: cpu time 0.3277: real time 2.2659
MIXING: cpu time 0.0471: real time 0.1051
--------------------------------------------
LOOP: cpu time 7.6692: real time 28.9601
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2332938E+00 (-0.2324641E+00)
number of electron 519.9999995 magnetization
augmentation part -30.8565654 magnetization
Broyden mixing:
rms(total) = 0.41049E+01 rms(broyden)= 0.41046E+01
rms(prec ) = 0.42901E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25530.66877620
-Hartree energ DENC = -38093.02612354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.39441259
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.12109147
eigenvalues EBANDS = -2627.48637695
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.57928196 eV
energy without entropy = -674.45819049 energy(sigma->0) = -674.53891814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 1.4063: real time 2.2428
SETDIJ: cpu time 0.1091: real time 0.1090
EDDAV: cpu time 8.4547: real time 14.7435
DOS: cpu time 0.0025: real time 0.0039
CHARGE: cpu time 0.7594: real time 5.3350
MIXING: cpu time 0.2564: real time 0.9438
--------------------------------------------
LOOP: cpu time 10.9892: real time 23.3789
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1360245E+02 (-0.2016739E+01)
number of electron 519.9999997 magnetization
augmentation part -30.4753825 magnetization
Broyden mixing:
rms(total) = 0.24436E+01 rms(broyden)= 0.24436E+01
rms(prec ) = 0.25176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3310
2.3310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25530.66877620
-Hartree energ DENC = -38344.20911413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1199.97099433
PAW double counting = 25100.83290037 -22837.61239209
entropy T*S EENTRO = -0.07168932
eigenvalues EBANDS = -2370.89642046
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -660.97683165 eV
energy without entropy = -660.90514233 energy(sigma->0) = -660.95293521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 2.3115: real time 7.1356
SETDIJ: cpu time 0.4710: real time 0.5516
EDDAV: cpu time 11.1898: real time 20.5231
DOS: cpu time 0.0067: real time 0.0231
CHARGE: cpu time 0.2639: real time 1.3494
MIXING: cpu time 0.2137: real time 0.2301
--------------------------------------------
LOOP: cpu time 14.4578: real time 29.8157
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.3629756E+01 (-0.1843465E+01)
number of electron 519.9999992 magnetization
augmentation part -30.0499986 magnetization
Broyden mixing:
rms(total) = 0.53421E+00 rms(broyden)= 0.53414E+00
rms(prec ) = 0.63189E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5905
0.7378 2.4432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25530.66877620
-Hartree energ DENC = -38546.73533619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1178.53465727
PAW double counting = 53043.85442961 -50787.74602613
entropy T*S EENTRO = 0.11064465
eigenvalues EBANDS = -2179.24700820
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.34707520 eV
energy without entropy = -657.45771986 energy(sigma->0) = -657.38395676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 1.5064: real time 1.9676
SETDIJ: cpu time 0.0606: real time 0.1449
EDDAV: cpu time 9.3002: real time 25.1894
DOS: cpu time 0.0118: real time 0.0506
CHARGE: cpu time 0.7623: real time 4.1098
MIXING: cpu time 0.2048: real time 0.4040
--------------------------------------------
LOOP: cpu time 11.8473: real time 31.8672
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1307521E+00 (-0.4503929E+00)
number of electron 519.9999994 magnetization
augmentation part -30.0551128 magnetization
Broyden mixing:
rms(total) = 0.37588E+00 rms(broyden)= 0.37580E+00
rms(prec ) = 0.58050E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2554
2.4555 0.6554 0.6554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25530.66877620
-Hartree energ DENC = -38561.21162557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.02587883
PAW double counting = 57171.43692545 -54915.40664831
entropy T*S EENTRO = -0.00792634
eigenvalues EBANDS = -2167.21355201
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.47782728 eV
energy without entropy = -657.46990095 energy(sigma->0) = -657.47518517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 1.9254: real time 5.1152
SETDIJ: cpu time 0.0667: real time 0.1742
EDDAV: cpu time 13.1073: real time 27.2932
DOS: cpu time 0.0055: real time 0.0098
CHARGE: cpu time 0.1036: real time 0.7276
MIXING: cpu time 0.0469: real time 0.2434
--------------------------------------------
LOOP: cpu time 15.2567: real time 33.5653
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.3136298E+00 (-0.2241388E+00)
number of electron 519.9999992 magnetization
augmentation part -30.0636194 magnetization
Broyden mixing:
rms(total) = 0.23455E+00 rms(broyden)= 0.23448E+00
rms(prec ) = 0.31765E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1794
2.4458 0.9677 0.9677 0.3364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25530.66877620
-Hartree energ DENC = -38566.39049252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.59671507
PAW double counting = 57910.78255265 -55654.54591143
entropy T*S EENTRO = 0.05602670
eigenvalues EBANDS = -2162.42053614
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.16419748 eV
energy without entropy = -657.22022419 energy(sigma->0) = -657.18287305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.7272: real time 3.4315
SETDIJ: cpu time 0.1117: real time 0.4393
EDDAV: cpu time 9.9148: real time 15.9739
DOS: cpu time 0.0020: real time 0.0068
CHARGE: cpu time 0.2135: real time 4.0814
MIXING: cpu time 0.0824: real time 0.1731
--------------------------------------------
LOOP: cpu time 11.0549: real time 24.1202
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.5147397E-01 (-0.8308700E-01)
number of electron 519.9999992 magnetization
augmentation part -30.0756746 magnetization
Broyden mixing:
rms(total) = 0.15240E+00 rms(broyden)= 0.15237E+00
rms(prec ) = 0.19616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1411
2.3995 1.2396 1.2396 0.5256 0.3012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25530.66877620
-Hartree energ DENC = -38570.88429680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.39466028
PAW double counting = 58119.48354858 -55862.96652631
entropy T*S EENTRO = 0.05001238
eigenvalues EBANDS = -2158.35167941
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11272352 eV
energy without entropy = -657.16273590 energy(sigma->0) = -657.12939431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 1.3544: real time 1.4019
SETDIJ: cpu time 0.1620: real time 0.1620
EDDAV: cpu time 17.5244: real time 32.9607
DOS: cpu time 0.0018: real time 0.0026
CHARGE: cpu time 0.5932: real time 1.4547
MIXING: cpu time 0.0576: real time 0.1143
--------------------------------------------
LOOP: cpu time 19.6959: real time 36.1005
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.2030232E-01 (-0.2582570E-01)
number of electron 519.9999993 magnetization
augmentation part -30.0857629 magnetization
Broyden mixing:
rms(total) = 0.84685E-01 rms(broyden)= 0.84672E-01
rms(prec ) = 0.11893E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1041
2.3238 1.3871 1.3871 0.7871 0.4295 0.3100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25530.66877620
-Hartree energ DENC = -38577.33516835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.25886926
PAW double counting = 58060.51786266 -55803.71368041
entropy T*S EENTRO = 0.00088499
eigenvalues EBANDS = -2152.25432914
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.09242120 eV
energy without entropy = -657.09330619 energy(sigma->0) = -657.09271619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 1.4297: real time 2.9532
SETDIJ: cpu time 0.0849: real time 0.2085
EDDAV: cpu time 10.9711: real time 23.8810
DOS: cpu time 0.0087: real time 0.0300
CHARGE: cpu time 0.1164: real time 1.3564
MIXING: cpu time 0.0629: real time 0.1678
--------------------------------------------
LOOP: cpu time 12.6751: real time 28.5990
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.6403642E-03 (-0.1121306E-01)
number of electron 519.9999992 magnetization
augmentation part -30.0898286 magnetization
Broyden mixing:
rms(total) = 0.67997E-01 rms(broyden)= 0.67983E-01
rms(prec ) = 0.10091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0632
2.0222 2.0222 1.3382 0.9325 0.4811 0.3083 0.3377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25530.66877620
-Hartree energ DENC = -38582.76933337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.18203779
PAW double counting = 57931.44985567 -55674.52242694
entropy T*S EENTRO = 0.02558755
eigenvalues EBANDS = -2147.04558500
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.09306156 eV
energy without entropy = -657.11864911 energy(sigma->0) = -657.10159074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 1.1645: real time 2.4941
SETDIJ: cpu time 0.2353: real time 0.4866
EDDAV: cpu time 18.6590: real time 24.3951
DOS: cpu time 0.0235: real time 0.0514
CHARGE: cpu time 0.3533: real time 2.0296
MIXING: cpu time 0.0575: real time 0.2610
--------------------------------------------
LOOP: cpu time 20.5017: real time 29.7351
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.4337303E-02 (-0.5605676E-02)
number of electron 519.9999992 magnetization
augmentation part -30.0937024 magnetization
Broyden mixing:
rms(total) = 0.40795E-01 rms(broyden)= 0.40786E-01
rms(prec ) = 0.57812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0560
2.1972 2.1972 1.3280 0.9297 0.7172 0.4689 0.3259 0.2844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25530.66877620
-Hartree energ DENC = -38588.24387092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.08409080
PAW double counting = 57755.82602787 -55498.79789516
entropy T*S EENTRO = 0.02555042
eigenvalues EBANDS = -2141.76532399
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.08872426 eV
energy without entropy = -657.11427468 energy(sigma->0) = -657.09724106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 1.8010: real time 3.4653
SETDIJ: cpu time 0.1726: real time 0.3035
EDDAV: cpu time 14.6564: real time 36.5456
DOS: cpu time 0.0019: real time 0.0252
CHARGE: cpu time 0.1891: real time 3.4199
MIXING: cpu time 0.0964: real time 0.0977
--------------------------------------------
LOOP: cpu time 16.9224: real time 43.8680
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1338981E-02 (-0.1853233E-02)
number of electron 519.9999993 magnetization
augmentation part -30.0955555 magnetization
Broyden mixing:
rms(total) = 0.27361E-01 rms(broyden)= 0.27358E-01
rms(prec ) = 0.37583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1161
2.4808 2.4808 1.3207 1.3207 0.9160 0.4660 0.4660 0.3112 0.2828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25530.66877620
-Hartree energ DENC = -38592.36074941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.97827558
PAW double counting = 57639.37292826 -55382.29577000
entropy T*S EENTRO = 0.01511446
eigenvalues EBANDS = -2137.79151131
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.08738528 eV
energy without entropy = -657.10249973 energy(sigma->0) = -657.09242343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 1.2548: real time 1.2905
SETDIJ: cpu time 0.0987: real time 0.1042
EDDAV: cpu time 8.2786: real time 16.1299
DOS: cpu time 0.0074: real time 0.0888
CHARGE: cpu time 0.1367: real time 2.0665
MIXING: cpu time 0.0980: real time 0.2227
--------------------------------------------
LOOP: cpu time 9.8751: real time 19.9034
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2328985E-03 (-0.8720458E-03)
number of electron 519.9999992 magnetization
augmentation part -30.0955470 magnetization
Broyden mixing:
rms(total) = 0.15374E-01 rms(broyden)= 0.15372E-01
rms(prec ) = 0.23919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1407
2.6621 2.6621 1.4342 1.4342 0.9944 0.7040 0.5064 0.4169 0.3087 0.2845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25530.66877620
-Hartree energ DENC = -38599.47956439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.78983321
PAW double counting = 57492.88772162 -55235.77031391
entropy T*S EENTRO = 0.02070287
eigenvalues EBANDS = -2130.90720947
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.08761818 eV
energy without entropy = -657.10832104 energy(sigma->0) = -657.09451913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 2.7035: real time 3.0749
SETDIJ: cpu time 0.2195: real time 0.2194