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 0.129 0.004 0.705- 104 2.33 4 2.33 28 2.33
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 0.534- 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 2.39 118 2.39
22 0.188 0.500 0.468- 53 2.33 18 2.35 10 2.35 21 2.39
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 2.33 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- 29 2.35 26 2.35 18 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 0.667- 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 0.594- 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 2.40
53 0.313 0.500 0.531- 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 0.599- 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 0.667- 40 2.34 57 2.36 64 2.37 89 2.40
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 0.598- 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 2.33 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 2.33 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 76 2.38 44 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 0.666- 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 0.738 0.248 0.703- 112 2.30 76 2.32 68 2.33
81 0.561 0.624 0.606- 85 2.38 93 2.38 84 2.39 52 2.40
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 0.693 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 2.40 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 0.669- 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 0.708- 128 2.28 84 2.33 92 2.33
97 0.812 0.120 0.603- 101 2.37 100 2.39 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 0.119 0.668- 112 2.34 1 2.36 104 2.37 97 2.39
101 0.813 0.000 0.531- 102 2.33 70 2.33 97 2.37 121 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 0.983 1.000 0.733- 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 0.371 0.664- 112 2.32 120 2.33 9 2.37 105 2.40
109 0.813 0.244 0.534- 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 0.887 0.246 0.715- 80 2.30 108 2.32 100 2.34
113 0.810 0.627 0.593- 125 2.34 117 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 0.867 0.499 0.699- 108 2.33 116 2.33 88 2.34
121 0.812 0.880 0.604- 101 2.38 124 2.40 92 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 0.882 0.668- 128 2.33 25 2.36 104 2.36 121 2.40
125 0.812 0.756 0.534- 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 0.709- 96 2.28 116 2.31 124 2.33
129 0.757 0.757 0.919- 130 1.48 132 1.49 131 1.50 133 1.51
130 0.791 0.668 0.911- 129 1.48
131 0.665 0.761 0.895- 129 1.50
132 0.818 0.817 0.885- 129 1.49
133 0.754 0.784 0.989- 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)
0.063902250 0.130710260 0.600313260
0.187527620 0.125066080 0.402860620
0.062527620 0.125066080 0.337066570
0.190547130 0.133231260 0.667389940
0.062575480 0.000321480 0.536307670
0.187527620 0.000066080 0.467893230
0.062527620 0.000066080 0.271223760
0.129144410 0.004190410 0.705447200
0.065169190 0.374709460 0.603900850
0.187527620 0.375066080 0.402860620
0.062527620 0.375066080 0.337066570
0.193824500 0.366122330 0.668053350
0.062713060 0.253244060 0.533541000
0.187527620 0.250066080 0.467893230
0.062527620 0.250066080 0.271223760
0.228977450 0.248899590 0.737869620
0.062883960 0.623611260 0.601802140
0.187527620 0.625066080 0.402860620
0.062527620 0.625066080 0.337066570
0.191854690 0.622961640 0.664421390
0.062847600 0.498536000 0.536078810
0.187527620 0.500066080 0.467893230
0.062527620 0.500066080 0.271223760
0.257343000 0.495648620 0.700868120
0.062086520 0.868661610 0.598205910
0.187527620 0.875066080 0.402860620
0.062527620 0.875066080 0.337066570
0.187190560 0.875530940 0.663951800
0.062446090 0.745785670 0.532761710
0.187527620 0.750066080 0.467893230
0.062527620 0.750066080 0.271223760
0.256635910 0.750007540 0.701085920
0.311370860 0.119420440 0.598463470
0.437527620 0.125066080 0.402860620
0.312527620 0.125066080 0.337066570
0.438242160 0.124473100 0.662885010
0.312330270 0.000766970 0.529934000
0.437527620 0.000066080 0.467893230
0.312527620 0.000066080 0.271223760
0.499555820 0.996447230 0.704305740
0.312714840 0.374257940 0.594377640
0.437527620 0.375066080 0.402860620
0.312527620 0.375066080 0.337066570
0.432941740 0.383584140 0.666570240
0.312103060 0.246233920 0.533055830
0.437527620 0.250066080 0.467893230
0.312527620 0.250066080 0.271223760
0.374288900 0.252624990 0.701802050
0.315909080 0.626217690 0.593595140
0.437527620 0.625066080 0.402860620
0.312527620 0.625066080 0.337066570
0.430270530 0.623408130 0.668313820
0.312735070 0.500017340 0.530603420
0.437527620 0.500066080 0.467893230
0.312527620 0.500066080 0.271223760
0.401217020 0.501597190 0.736413990
0.313496950 0.881365440 0.598504840
0.437527620 0.875066080 0.402860620
0.312527620 0.875066080 0.337066570
0.435436910 0.868194290 0.666548210
0.312792780 0.754321170 0.533011120
0.437527620 0.750066080 0.467893230
0.312527620 0.750066080 0.271223760
0.401309350 0.748072340 0.733263510
0.563663740 0.131290310 0.597552720
0.687527620 0.125066080 0.402860620
0.562527620 0.125066080 0.337066570
0.682947130 0.115783980 0.667727920
0.562494250 0.000163550 0.535854550
0.687527620 0.000066080 0.467893230
0.562527620 0.000066080 0.271223760
0.644757710 0.000292640 0.738122580
0.562421880 0.377068180 0.603877680
0.687527620 0.375066080 0.402860620
0.562527620 0.375066080 0.337066570
0.692854630 0.383409830 0.665500060
0.562806750 0.255430990 0.533473130
0.687527620 0.250066080 0.467893230
0.562527620 0.250066080 0.271223760
0.738199070 0.248400150 0.702818510
0.560786960 0.624260180 0.605510730
0.687527620 0.625066080 0.402860620
0.562527620 0.625066080 0.337066570
0.692602630 0.617345200 0.665765870
0.562138030 0.501187180 0.536410210
0.687527620 0.500066080 0.467893230
0.562527620 0.500066080 0.271223760
0.723448230 0.500079640 0.738048390
0.561930520 0.869919140 0.599432170
0.687527620 0.875066080 0.402860620
0.562527620 0.875066080 0.337066570
0.683179390 0.883744740 0.668533200
0.562484180 0.745629090 0.534254020
0.687527620 0.750066080 0.467893230
0.562527620 0.750066080 0.271223760
0.734421810 0.751236290 0.707802450
0.812389580 0.119583830 0.603401950
0.937527620 0.125066080 0.402860620
0.812527620 0.125066080 0.337066570
0.941199980 0.118711060 0.668012450
0.812795380 0.000196500 0.531287910
0.937527620 0.000066080 0.467893230
0.812527620 0.000066080 0.271223760
0.982637110 0.999851790 0.733474280
0.811035300 0.373756590 0.592866390
0.937527620 0.375066080 0.402860620
0.812527620 0.375066080 0.337066570
0.933714020 0.371354940 0.663772560
0.812769000 0.243984040 0.533649370
0.937527620 0.250066080 0.467893230
0.812527620 0.250066080 0.271223760
0.886745300 0.246026700 0.715203480
0.810053620 0.626849830 0.592728790
0.937527620 0.625066080 0.402860620
0.812527620 0.625066080 0.337066570
0.932956060 0.626170500 0.663162920
0.812359950 0.500203570 0.530174730
0.937527620 0.500066080 0.467893230
0.812527620 0.500066080 0.271223760
0.866614080 0.498637830 0.699186000
0.811985070 0.880473130 0.603570430
0.937527620 0.875066080 0.402860620
0.812527620 0.875066080 0.337066570
0.941652960 0.881862950 0.667623730
0.812472420 0.756420110 0.533580840
0.937527620 0.750066080 0.467893230
0.812527620 0.750066080 0.271223760
0.883038460 0.753841460 0.709156340
0.757175060 0.757125750 0.919109300
0.790822150 0.667605550 0.910758350
0.665065230 0.760815710 0.894927790
0.817939430 0.816864580 0.885144480
0.754109790 0.784012920 0.988902190
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
----------------------------------------------------------------------------------------
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)
0.06390225 0.13071026 0.60031326
0.18752762 0.12506608 0.40286062
0.06252762 0.12506608 0.33706657
0.19054713 0.13323126 0.66738994
0.06257548 0.00032148 0.53630767
0.18752762 0.00006608 0.46789323
0.06252762 0.00006608 0.27122376
0.12914441 0.00419041 0.70544720
0.06516919 0.37470946 0.60390085
0.18752762 0.37506608 0.40286062
0.06252762 0.37506608 0.33706657
0.19382450 0.36612233 0.66805335
0.06271306 0.25324406 0.53354100
0.18752762 0.25006608 0.46789323
0.06252762 0.25006608 0.27122376
0.22897745 0.24889959 0.73786962
0.06288396 0.62361126 0.60180214
0.18752762 0.62506608 0.40286062
0.06252762 0.62506608 0.33706657
0.19185469 0.62296164 0.66442139
0.06284760 0.49853600 0.53607881
0.18752762 0.50006608 0.46789323
0.06252762 0.50006608 0.27122376
0.25734300 0.49564862 0.70086812
0.06208652 0.86866161 0.59820591
0.18752762 0.87506608 0.40286062
0.06252762 0.87506608 0.33706657
0.18719056 0.87553094 0.66395180
0.06244609 0.74578567 0.53276171
0.18752762 0.75006608 0.46789323
0.06252762 0.75006608 0.27122376
0.25663591 0.75000754 0.70108592
0.31137086 0.11942044 0.59846347
0.43752762 0.12506608 0.40286062
0.31252762 0.12506608 0.33706657
0.43824216 0.12447310 0.66288501
0.31233027 0.00076697 0.52993400
0.43752762 0.00006608 0.46789323
0.31252762 0.00006608 0.27122376
0.49955582 0.99644723 0.70430574
0.31271484 0.37425794 0.59437764
0.43752762 0.37506608 0.40286062
0.31252762 0.37506608 0.33706657
0.43294174 0.38358414 0.66657024
0.31210306 0.24623392 0.53305583
0.43752762 0.25006608 0.46789323
0.31252762 0.25006608 0.27122376
0.37428890 0.25262499 0.70180205
0.31590908 0.62621769 0.59359514
0.43752762 0.62506608 0.40286062
0.31252762 0.62506608 0.33706657
0.43027053 0.62340813 0.66831382
0.31273507 0.50001734 0.53060342
0.43752762 0.50006608 0.46789323
0.31252762 0.50006608 0.27122376
0.40121702 0.50159719 0.73641399
0.31349695 0.88136544 0.59850484
0.43752762 0.87506608 0.40286062
0.31252762 0.87506608 0.33706657
0.43543691 0.86819429 0.66654821
0.31279278 0.75432117 0.53301112
0.43752762 0.75006608 0.46789323
0.31252762 0.75006608 0.27122376
0.40130935 0.74807234 0.73326351
0.56366374 0.13129031 0.59755272
0.68752762 0.12506608 0.40286062
0.56252762 0.12506608 0.33706657
0.68294713 0.11578398 0.66772792
0.56249425 0.00016355 0.53585455
0.68752762 0.00006608 0.46789323
0.56252762 0.00006608 0.27122376
0.64475771 0.00029264 0.73812258
0.56242188 0.37706818 0.60387768
0.68752762 0.37506608 0.40286062
0.56252762 0.37506608 0.33706657
0.69285463 0.38340983 0.66550006
0.56280675 0.25543099 0.53347313
0.68752762 0.25006608 0.46789323
0.56252762 0.25006608 0.27122376
0.73819907 0.24840015 0.70281851
0.56078696 0.62426018 0.60551073
0.68752762 0.62506608 0.40286062
0.56252762 0.62506608 0.33706657
0.69260263 0.61734520 0.66576587
0.56213803 0.50118718 0.53641021
0.68752762 0.50006608 0.46789323
0.56252762 0.50006608 0.27122376
0.72344823 0.50007964 0.73804839
0.56193052 0.86991914 0.59943217
0.68752762 0.87506608 0.40286062
0.56252762 0.87506608 0.33706657
0.68317939 0.88374474 0.66853320
0.56248418 0.74562909 0.53425402
0.68752762 0.75006608 0.46789323
0.56252762 0.75006608 0.27122376
0.73442181 0.75123629 0.70780245
0.81238958 0.11958383 0.60340195
0.93752762 0.12506608 0.40286062
0.81252762 0.12506608 0.33706657
0.94119998 0.11871106 0.66801245
0.81279538 0.00019650 0.53128791
0.93752762 0.00006608 0.46789323
0.81252762 0.00006608 0.27122376
0.98263711 0.99985179 0.73347428
0.81103530 0.37375659 0.59286639
0.93752762 0.37506608 0.40286062
0.81252762 0.37506608 0.33706657
0.93371402 0.37135494 0.66377256
0.81276900 0.24398404 0.53364937
0.93752762 0.25006608 0.46789323
0.81252762 0.25006608 0.27122376
0.88674530 0.24602670 0.71520348
0.81005362 0.62684983 0.59272879
0.93752762 0.62506608 0.40286062
0.81252762 0.62506608 0.33706657
0.93295606 0.62617050 0.66316292
0.81235995 0.50020357 0.53017473
0.93752762 0.50006608 0.46789323
0.81252762 0.50006608 0.27122376
0.86661408 0.49863783 0.69918600
0.81198507 0.88047313 0.60357043
0.93752762 0.87506608 0.40286062
0.81252762 0.87506608 0.33706657
0.94165296 0.88186295 0.66762373
0.81247242 0.75642011 0.53358084
0.93752762 0.75006608 0.46789323
0.81252762 0.75006608 0.27122376
0.88303846 0.75384146 0.70915634
0.75717506 0.75712575 0.91910930
0.79082215 0.66760555 0.91075835
0.66506523 0.76081571 0.89492779
0.81793943 0.81686458 0.88514448
0.75410979 0.78401292 0.98890219
position of ions in cartesian coordinates (Angst):
0.98160757 2.00785076 12.52368721
2.88062677 1.92115006 8.40444603
0.96049177 1.92115006 7.03185582
2.92700971 2.04657604 13.92303554
0.96122695 0.00493828 11.18840771
2.88062677 0.00101506 9.76115113
0.96049177 0.00101506 5.65824838
1.98379761 0.06436922 14.71698305
1.00106914 5.75594199 12.59853122
2.88062677 5.76142006 8.40444603
0.96049177 5.76142006 7.03185582
2.97735365 5.62403440 13.93687554
0.96334033 3.89010227 11.13068966
2.88062677 3.84128506 9.76115113
0.96049177 3.84128506 5.65824838
3.51734093 3.82336651 15.39337698
0.96596554 9.57934245 12.55474810
2.88062677 9.60169006 8.40444603
0.96049177 9.60169006 7.03185582
2.94709524 9.56936359 13.86110588
0.96540701 7.65805138 11.18363325
2.88062677 7.68155506 9.76115113
0.96049177 7.68155506 5.65824838
3.95306641 7.61369810 14.62145465
0.95371600 13.34358048 12.47972384
2.88062677 13.44196006 8.40444603
0.96049177 13.44196006 7.03185582
2.87544917 13.44910081 13.85130934
0.95923938 11.45607334 11.11443217
2.88062677 11.52182506 9.76115113
0.96049177 11.52182506 5.65824838
3.94220474 11.52092582 14.62599838
4.78299269 1.83442693 12.48509703
6.72089677 1.92115006 8.40444603
4.80076177 1.92115006 7.03185582
6.73187288 1.91204125 13.82905405
4.79773026 0.01178149 11.05544071
6.72089677 0.00101506 9.76115113
4.80076177 0.00101506 5.65824838
7.67371692 15.30650562 14.69317000
4.80363767 5.74900616 12.39985878
6.72089677 5.76142006 8.40444603
4.80076177 5.76142006 7.03185582
6.65045270 5.89226666 13.90593502
4.79424007 3.78241894 11.12056808
6.72089677 3.84128506 9.76115113
4.80076177 3.84128506 5.65824838
5.74948174 3.88059268 14.64093822
4.85270465 9.61938003 12.38353432
6.72089677 9.60169006 8.40444603
4.80076177 9.60169006 7.03185582
6.60942003 9.57622216 13.94230945
4.80394843 7.68080636 11.06940610
6.72089677 7.68155506 9.76115113
4.80076177 7.68155506 5.65824838
6.16312674 7.70507456 15.36300975
4.81565173 13.53872503 12.48596009
6.72089677 13.44196006 8.40444603
4.80076177 13.44196006 7.03185582
6.68878121 13.33640194 13.90547543
4.80483492 11.58718784 11.11963534
6.72089677 11.52182506 9.76115113
4.80076177 11.52182506 5.65824838
6.16454503 11.49119906 15.29728468
8.65848380 2.01676096 12.46609704
10.56116677 1.92115006 8.40444603
8.64103177 1.92115006 7.03185582
10.49080550 1.77856698 13.93008645
8.64051917 0.00251230 11.17895475
10.56116677 0.00101506 9.76115113
8.64103177 0.00101506 5.65824838
9.90417476 0.00449527 15.39865421
8.63940749 5.79217448 12.59804785
10.56116677 5.76142006 8.40444603
8.64103177 5.76142006 7.03185582
10.64299540 5.88958907 13.88360901
8.64531951 3.92369587 11.12927376
10.56116677 3.84128506 9.76115113
8.64103177 3.84128506 5.65824838
11.33953497 3.81569458 14.66214353
8.61429336 9.58931057 12.63211641
10.56116677 9.60169006 8.40444603
8.64103177 9.60169006 7.03185582
10.63912441 9.48308900 13.88915432
8.63504725 7.69877637 11.19054689
10.56116677 7.68155506 9.76115113
8.64103177 7.68155506 5.65824838
11.11294614 7.68176336 15.39710647
8.63185967 13.36289750 12.50530598
10.56116677 13.44196006 8.40444603
8.64103177 13.44196006 7.03185582
10.49437326 13.57527365 13.94688614
8.64036449 11.45366810 11.14556462
10.56116677 11.52182506 9.76115113
8.64103177 11.52182506 5.65824838
11.28151218 11.53980075 14.76611809
12.47918133 1.83693678 12.58812321
14.40143677 1.92115006 8.40444603
12.48130177 1.92115006 7.03185582
14.45784819 1.82353009 13.93602229
12.48541486 0.00301845 11.08368588
14.40143677 0.00101506 9.76115113
12.48130177 0.00101506 5.65824838
15.09436726 15.35880333 15.30168175
12.45837813 5.74130488 12.36833120
14.40143677 5.76142006 8.40444603
12.48130177 5.76142006 7.03185582
14.34285576 5.70441294 13.84757004
12.48500963 3.74785836 11.13295046
14.40143677 3.84128506 9.76115113
12.48130177 3.84128506 5.65824838
13.62136549 3.77923582 14.92051778
12.44329846 9.62909039 12.36546060
14.40143677 9.60169006 8.40444603
12.48130177 9.60169006 7.03185582
14.33121267 9.61865514 13.83485178
12.47872618 7.68366706 11.06046280
14.40143677 7.68155506 9.76115113
12.48130177 7.68155506 5.65824838
13.31212821 7.65961560 14.58636240
12.47296762 13.52501819 12.59163803
14.40143677 13.44196006 8.40444603
12.48130177 13.44196006 7.03185582
14.46480645 13.54636732 13.92791285
12.48045384 11.61942982 11.13152080
14.40143677 11.52182506 9.76115113
12.48130177 11.52182506 5.65824838
13.56442443 11.57981897 14.79436283
11.63102667 11.63026922 19.17438469
12.14788231 10.25514226 19.00016784
10.21612020 11.68695099 18.66991196
12.56443302 12.54792216 18.46581333
11.58394081 12.04328519 20.63039838
--------------------------------------------------------------------------------------------------------
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 170299. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12488. 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 1602
Maximum index for augmentation-charges 518 (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 0.1572: real time 0.1715
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 1.3714: real time 1.4692
SETDIJ: cpu time 0.1104: real time 0.1111
EDDAV: cpu time 16.2100: real time 32.8495
DOS: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 17.6983: real time 34.4364
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1528813E+04 (-0.1224663E+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 = 25542.26485425
-Hartree energ DENC = -38104.60582806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.39699103
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.01445870
eigenvalues EBANDS = -424.24340476
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1528.81303550 eV
energy without entropy = 1528.79857680 energy(sigma->0) = 1528.80821594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 8.4020: real time 17.0114
DOS: cpu time 0.0064: real time 0.0158
--------------------------------------------
LOOP: cpu time 8.4092: real time 17.0279
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2024228E+04 (-0.1941864E+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 = 25542.26485425
-Hartree energ DENC = -38104.60582806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.39699103
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.00458995
eigenvalues EBANDS = -2448.46138640
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.41481490 eV
energy without entropy = -495.41940485 energy(sigma->0) = -495.41634488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 19.5121: real time 34.9731
DOS: cpu time 0.0054: real time 0.0285
--------------------------------------------
LOOP: cpu time 19.5183: real time 35.0023
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1700535E+03 (-0.1649686E+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 = 25542.26485425
-Hartree energ DENC = -38104.60582806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.39699103
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.12459251
eigenvalues EBANDS = -2618.38571252
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -665.46832347 eV
energy without entropy = -665.34373097 energy(sigma->0) = -665.42679264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 14.2092: real time 35.3661
DOS: cpu time 0.0061: real time 0.0121
--------------------------------------------
LOOP: cpu time 14.2159: real time 35.3796
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.8864169E+01 (-0.8799840E+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 = 25542.26485425
-Hartree energ DENC = -38104.60582806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.39699103
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.12483994
eigenvalues EBANDS = -2627.24963383
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.33249222 eV
energy without entropy = -674.20765228 energy(sigma->0) = -674.29087891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 10.2493: real time 26.0496
DOS: cpu time 0.0120: real time 0.0229
CHARGE: cpu time 0.1779: real time 2.0534
MIXING: cpu time 0.0399: real time 0.0413
--------------------------------------------
LOOP: cpu time 10.4801: real time 28.1681
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2289319E+00 (-0.2282182E+00)
number of electron 520.0000003 magnetization
augmentation part -30.8543683 magnetization
Broyden mixing:
rms(total) = 0.41055E+01 rms(broyden)= 0.41053E+01
rms(prec ) = 0.42907E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25542.26485425
-Hartree energ DENC = -38104.60582806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.39699103
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.12627928
eigenvalues EBANDS = -2627.47712644
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.56142416 eV
energy without entropy = -674.43514488 energy(sigma->0) = -674.51933107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 1.4182: real time 1.6699
SETDIJ: cpu time 0.2662: real time 0.2860
EDDAV: cpu time 11.0628: real time 17.7019
DOS: cpu time 0.0414: real time 0.1348
CHARGE: cpu time 1.9007: real time 4.1266
MIXING: cpu time 1.9231: real time 2.0979
--------------------------------------------
LOOP: cpu time 16.6135: real time 26.0181
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1359805E+02 (-0.2026372E+01)
number of electron 520.0000004 magnetization
augmentation part -30.4726360 magnetization
Broyden mixing:
rms(total) = 0.24438E+01 rms(broyden)= 0.24438E+01
rms(prec ) = 0.25178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3304
2.3304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25542.26485425
-Hartree energ DENC = -38355.99225137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1199.96936609
PAW double counting = 25103.33380359 -22840.11489809
entropy T*S EENTRO = -0.08086576
eigenvalues EBANDS = -2370.68675212
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -660.96337348 eV
energy without entropy = -660.88250772 energy(sigma->0) = -660.93641822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 9.5643: real time 10.1777
SETDIJ: cpu time 0.1992: real time 0.2031
EDDAV: cpu time 9.7908: real time 26.8241
DOS: cpu time 0.0180: real time 0.0701
CHARGE: cpu time 0.1294: real time 2.1796
MIXING: cpu time 0.0334: real time 0.1340
--------------------------------------------
LOOP: cpu time 19.7373: real time 39.5908
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.3628106E+01 (-0.1833492E+01)
number of electron 519.9999997 magnetization
augmentation part -30.0501271 magnetization
Broyden mixing:
rms(total) = 0.53635E+00 rms(broyden)= 0.53629E+00
rms(prec ) = 0.63400E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5891
0.7352 2.4430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25542.26485425
-Hartree energ DENC = -38558.05906340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1178.54884980
PAW double counting = 53022.59666177 -50766.48644743
entropy T*S EENTRO = 0.11809393
eigenvalues EBANDS = -2179.50261940
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.33526796 eV
energy without entropy = -657.45336189 energy(sigma->0) = -657.37463260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.7669: real time 2.3260
SETDIJ: cpu time 0.0541: real time 0.1682
EDDAV: cpu time 11.2037: real time 24.7698
DOS: cpu time 0.0093: real time 0.0208
CHARGE: cpu time 0.2226: real time 2.4421
MIXING: cpu time 0.0646: real time 0.0665
--------------------------------------------
LOOP: cpu time 12.3221: real time 29.7945
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1076541E+00 (-0.4437864E+00)
number of electron 519.9999998 magnetization
augmentation part -30.0531533 magnetization
Broyden mixing:
rms(total) = 0.36984E+00 rms(broyden)= 0.36976E+00
rms(prec ) = 0.57194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2585
2.4559 0.6598 0.6598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25542.26485425
-Hartree energ DENC = -38572.52141979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.01159297
PAW double counting = 57176.30402787 -54920.28397279
entropy T*S EENTRO = -0.02562246
eigenvalues EBANDS = -2167.45129833
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.44292209 eV
energy without entropy = -657.41729963 energy(sigma->0) = -657.43438127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 3.5623: real time 7.8069
SETDIJ: cpu time 0.0766: real time 0.4142
EDDAV: cpu time 10.6649: real time 22.1384
DOS: cpu time 0.0233: real time 0.0698
CHARGE: cpu time 0.2523: real time 3.8313
MIXING: cpu time 0.1057: real time 0.1154
--------------------------------------------
LOOP: cpu time 14.6862: real time 34.3770
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.2899922E+00 (-0.2310402E+00)
number of electron 519.9999995 magnetization
augmentation part -30.0617382 magnetization
Broyden mixing:
rms(total) = 0.23467E+00 rms(broyden)= 0.23461E+00
rms(prec ) = 0.32081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1788
2.4465 0.9654 0.9654 0.3377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25542.26485425
-Hartree energ DENC = -38578.12201008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.58243653
PAW double counting = 57923.31001086 -55667.07904659
entropy T*S EENTRO = 0.05190503
eigenvalues EBANDS = -2162.27830894
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.15292987 eV
energy without entropy = -657.20483490 energy(sigma->0) = -657.17023154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 1.3907: real time 2.1337
SETDIJ: cpu time 0.0632: real time 0.0633
EDDAV: cpu time 9.5393: real time 15.2591
DOS: cpu time 0.0034: real time 0.0425
CHARGE: cpu time 0.1683: real time 0.4260
MIXING: cpu time 0.0730: real time 0.2155
--------------------------------------------
LOOP: cpu time 11.2473: real time 18.1507
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.5421530E-01 (-0.8074645E-01)
number of electron 519.9999996 magnetization
augmentation part -30.0739358 magnetization
Broyden mixing:
rms(total) = 0.15169E+00 rms(broyden)= 0.15167E+00
rms(prec ) = 0.19712E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1413
2.3999 1.2378 1.2378 0.5306 0.3005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25542.26485425
-Hartree energ DENC = -38582.62186657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.38478314
PAW double counting = 58134.78666797 -55878.27429867
entropy T*S EENTRO = 0.04912243
eigenvalues EBANDS = -2158.20051293
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.09871457 eV
energy without entropy = -657.14783699 energy(sigma->0) = -657.11508871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 2.2389: real time 3.8276
SETDIJ: cpu time 0.1333: real time 0.1430
EDDAV: cpu time 20.7913: real time 36.7714
DOS: cpu time 0.0063: real time 0.0119
CHARGE: cpu time 0.2094: real time 2.1880
MIXING: cpu time 0.1364: real time 0.1593
--------------------------------------------
LOOP: cpu time 23.5170: real time 43.1029
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.2178352E-01 (-0.2320687E-01)
number of electron 519.9999997 magnetization
augmentation part -30.0835077 magnetization
Broyden mixing:
rms(total) = 0.83877E-01 rms(broyden)= 0.83864E-01
rms(prec ) = 0.11788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1051
2.3246 1.3873 1.3873 0.7937 0.4296 0.3079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25542.26485425
-Hartree energ DENC = -38588.70445455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.25659658
PAW double counting = 58072.57196798 -55815.77784979
entropy T*S EENTRO = -0.00788177
eigenvalues EBANDS = -2152.44907270
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.07693105 eV
energy without entropy = -657.06904928 energy(sigma->0) = -657.07430379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 2.0583: real time 2.1212
SETDIJ: cpu time 0.4388: real time 0.4390
EDDAV: cpu time 8.9436: real time 23.2201
DOS: cpu time 0.0319: real time 0.0811
CHARGE: cpu time 0.3944: real time 1.0724
MIXING: cpu time 0.1859: real time 0.2392
--------------------------------------------
LOOP: cpu time 12.0643: real time 27.1843
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1289822E-02 (-0.1093281E-01)
number of electron 519.9999996 magnetization
augmentation part -30.0877948 magnetization
Broyden mixing:
rms(total) = 0.68364E-01 rms(broyden)= 0.68350E-01
rms(prec ) = 0.10173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0629
2.0200 2.0200 1.3403 0.9306 0.4844 0.3059 0.3393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25542.26485425
-Hartree energ DENC = -38594.50580194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.17699399
PAW double counting = 57943.15979984 -55686.23685542
entropy T*S EENTRO = 0.02086367
eigenvalues EBANDS = -2146.88618938
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.07822087 eV
energy without entropy = -657.09908453 energy(sigma->0) = -657.08517542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 1.9189: real time 2.0446
SETDIJ: cpu time 0.1645: real time 0.1880
EDDAV: cpu time 13.9220: real time 21.5886
DOS: cpu time 0.0143: real time 0.0578
CHARGE: cpu time 0.5953: real time 1.8684
MIXING: cpu time 0.3953: real time 1.3499
--------------------------------------------
LOOP: cpu time 17.0322: real time 27.1384
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.4396654E-02 (-0.6110751E-02)
number of electron 519.9999996 magnetization
augmentation part -30.0924306 magnetization
Broyden mixing:
rms(total) = 0.43427E-01 rms(broyden)= 0.43418E-01
rms(prec ) = 0.60710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0473
2.1777 2.1777 1.3472 0.9267 0.6814 0.4593 0.3264 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25542.26485425
-Hartree energ DENC = -38599.90183892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.08149340
PAW double counting = 57773.06946272 -55516.04789489
entropy T*S EENTRO = 0.01989304
eigenvalues EBANDS = -2141.67890914
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.07382421 eV
energy without entropy = -657.09371725 energy(sigma->0) = -657.08045523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 4.6374: real time 11.1315
SETDIJ: cpu time 0.3808: real time 1.0033
EDDAV: cpu time 11.0151: real time 20.4638
DOS: cpu time 0.0141: real time 0.0158
CHARGE: cpu time 0.1773: real time 3.2958
MIXING: cpu time 0.1910: real time 0.2002
--------------------------------------------
LOOP: cpu time 16.4171: real time 36.1131
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1586434E-02 (-0.1754787E-02)
number of electron 519.9999996 magnetization
augmentation part -30.0941974 magnetization
Broyden mixing:
rms(total) = 0.28361E-01 rms(broyden)= 0.28358E-01
rms(prec ) = 0.38008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1208
2.4948 2.4948 1.3290 1.3290 0.9129 0.4676 0.4676 0.3093 0.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25542.26485425
-Hartree energ DENC = -38603.78179077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.98781199
PAW double counting = 57641.73711686 -55384.66647879
entropy T*S EENTRO = 0.00927003
eigenvalues EBANDS = -2137.92949948
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.07223778 eV
energy without entropy = -657.08150781 energy(sigma->0) = -657.07532779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 1.3326: real time 1.3540
SETDIJ: cpu time 0.1184: real time 0.1185