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 0.601- 13 2.34 100 2.37 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 0.668- 8 2.33 33 2.36 16 2.38 1 2.40
5 0.063 0.001 0.537- 102 2.39 6 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 0.272- 3 2.36 27 2.36
8 0.132 0.004 0.707- 104 2.31 28 2.33 4 2.33
9 0.065 0.375 0.605- 21 2.37 13 2.37 108 2.38 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 9 2.39 41 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 0.272- 3 2.36 11 2.36
16 0.229 0.249 0.738- 48 2.35 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 0.665- 32 2.32 24 2.33 17 2.37 49 2.41
21 0.063 0.498 0.537- 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 0.272- 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 0.599- 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 0.875 0.665- 8 2.33 32 2.33 25 2.36 57 2.38
29 0.063 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 0.272- 19 2.36 27 2.36
32 0.257 0.750 0.701- 20 2.32 64 2.32 28 2.33
33 0.311 0.120 0.599- 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 0.125 0.663- 40 2.34 48 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 0.272- 35 2.36 59 2.36
40 0.500 0.997 0.705- 72 2.34 60 2.34 36 2.34
41 0.313 0.374 0.595- 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 0.534- 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 0.272- 35 2.36 43 2.36
48 0.374 0.253 0.702- 44 2.32 36 2.35 16 2.35
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 0.624 0.669- 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 0.272- 43 2.36 51 2.36
56 0.401 0.502 0.737- 24 2.33 44 2.38 52 2.39
57 0.314 0.881 0.599- 37 2.33 60 2.36 28 2.38 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 0.534- 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 0.272- 51 2.36 59 2.36
64 0.401 0.748 0.734- 32 2.32 60 2.37 52 2.39
65 0.564 0.132 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 0.117 0.668- 80 2.33 65 2.36 72 2.37 97 2.40
69 0.563 0.000 0.536- 70 2.39 38 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 0.272- 67 2.36 91 2.36
72 0.645 0.000 0.737- 40 2.34 68 2.37 92 2.38
73 0.563 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 0.256 0.534- 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 2.37
79 0.563 0.250 0.272- 67 2.36 75 2.36
80 0.741 0.249 0.703- 112 2.31 76 2.32 68 2.33
81 0.561 0.625 0.606- 85 2.38 93 2.39 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 0.618 0.667- 96 2.33 113 2.37 81 2.39 88 2.39
85 0.562 0.501 0.537- 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 0.272- 75 2.36 83 2.36
88 0.724 0.500 0.738- 120 2.34 76 2.39 84 2.39
89 0.562 0.870 0.600- 93 2.34 92 2.37 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 0.684 0.883 0.669- 96 2.33 89 2.37 72 2.38 121 2.40
93 0.562 0.746 0.535- 89 2.34 62 2.37 94 2.37 81 2.39
94 0.688 0.750 0.468- 82 2.35 90 2.35 125 2.36 93 2.37
95 0.563 0.750 0.272- 83 2.36 91 2.36
96 0.735 0.751 0.710- 128 2.28 84 2.33 92 2.33
97 0.812 0.120 0.603- 101 2.36 100 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 0.940 0.122 0.668- 112 2.35 104 2.36 1 2.37 97 2.39
101 0.813 0.000 0.532- 102 2.33 70 2.33 97 2.36 121 2.37
102 0.938 0.000 0.468- 101 2.33 98 2.35 122 2.35 5 2.39
103 0.813 0.000 0.272- 99 2.36 123 2.36
104 0.984 0.000 0.729- 8 2.31 124 2.35 100 2.36
105 0.811 0.374 0.594- 117 2.34 109 2.35 76 2.37 108 2.39
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 0.370 0.665- 120 2.33 112 2.33 9 2.38 105 2.39
109 0.813 0.244 0.534- 105 2.35 110 2.36 78 2.37 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 0.272- 99 2.36 107 2.36
112 0.889 0.247 0.721- 80 2.31 108 2.33 100 2.35
113 0.810 0.627 0.593- 125 2.34 117 2.35 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 0.664- 128 2.31 120 2.33 17 2.37 113 2.39
117 0.812 0.500 0.531- 86 2.32 118 2.32 105 2.34 113 2.35
118 0.938 0.500 0.468- 117 2.32 114 2.35 106 2.35 21 2.39
119 0.813 0.500 0.272- 107 2.36 115 2.36
120 0.868 0.498 0.700- 108 2.33 116 2.33 88 2.34
121 0.812 0.881 0.603- 101 2.37 124 2.39 125 2.40 92 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 0.941 0.880 0.667- 128 2.33 104 2.35 25 2.36 121 2.39
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 0.272- 115 2.36 123 2.36
128 0.883 0.753 0.711- 96 2.28 116 2.31 124 2.33
129 0.753 0.755 0.906- 130 1.46 131 1.48 133 1.50 132 1.51
130 0.781 0.664 0.903- 129 1.46
131 0.662 0.760 0.883- 129 1.48
132 0.822 0.804 0.869- 129 1.51
133 0.752 0.794 0.972- 129 1.50
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)
0.063951290 0.130758090 0.600905770
0.187548330 0.125115650 0.403270010
0.062548330 0.125115650 0.337475960
0.190534290 0.133412630 0.668004710
0.062536690 0.000509320 0.536810770
0.187548330 0.000115650 0.468302620
0.062548330 0.000115650 0.271633150
0.131606900 0.003945360 0.707342800
0.064816380 0.374637000 0.604571540
0.187548330 0.375115650 0.403270010
0.062548330 0.375115650 0.337475960
0.193778880 0.366187930 0.668426480
0.062792220 0.253329660 0.534031090
0.187548330 0.250115650 0.468302620
0.062548330 0.250115650 0.271633150
0.229096910 0.249093500 0.738202950
0.062774690 0.623726480 0.602322850
0.187548330 0.625115650 0.403270010
0.062548330 0.625115650 0.337475960
0.191812680 0.623082410 0.664835610
0.062786170 0.498488890 0.536667960
0.187548330 0.500115650 0.468302620
0.062548330 0.500115650 0.271633150
0.257241480 0.495740410 0.701177830
0.062231710 0.868723310 0.598618650
0.187548330 0.875115650 0.403270010
0.062548330 0.875115650 0.337475960
0.187082870 0.875304960 0.664591870
0.062530750 0.745745880 0.533189630
0.187548330 0.750115650 0.468302620
0.062548330 0.750115650 0.271633150
0.256793660 0.749964890 0.701460330
0.311472450 0.119537940 0.599064260
0.437548330 0.125115650 0.403270010
0.312548330 0.125115650 0.337475960
0.438453550 0.124781980 0.663385090
0.312337960 0.000856950 0.530448760
0.437548330 0.000115650 0.468302620
0.312548330 0.000115650 0.271633150
0.499629970 0.996603550 0.704549630
0.312855620 0.374399290 0.594859760
0.437548330 0.375115650 0.403270010
0.312548330 0.375115650 0.337475960
0.433203770 0.383656550 0.666996200
0.312088280 0.246308440 0.533538190
0.437548330 0.250115650 0.468302620
0.312548330 0.250115650 0.271633150
0.374372450 0.252861400 0.702305330
0.315998900 0.626332160 0.594087870
0.437548330 0.625115650 0.403270010
0.312548330 0.625115650 0.337475960
0.430439820 0.623620790 0.668748960
0.312780230 0.500161740 0.531035420
0.437548330 0.500115650 0.468302620
0.312548330 0.500115650 0.271633150
0.401159820 0.501729410 0.736615450
0.313513970 0.881473180 0.599119810
0.437548330 0.875115650 0.403270010
0.312548330 0.875115650 0.337475960
0.435483150 0.868167500 0.667160910
0.312806440 0.754468810 0.533506550
0.437548330 0.750115650 0.468302620
0.312548330 0.750115650 0.271633150
0.401377310 0.748077920 0.733916980
0.563887310 0.131568930 0.598084150
0.687548330 0.125115650 0.403270010
0.562548330 0.125115650 0.337475960
0.683480900 0.116636120 0.668036020
0.562589910 0.000259100 0.536441490
0.687548330 0.000115650 0.468302620
0.562548330 0.000115650 0.271633150
0.645001870 0.000229030 0.737389530
0.562775420 0.377139990 0.604426420
0.687548330 0.375115650 0.403270010
0.562548330 0.375115650 0.337475960
0.693075390 0.383270090 0.666176430
0.562828080 0.255613330 0.533898450
0.687548330 0.250115650 0.468302620
0.562548330 0.250115650 0.271633150
0.740630060 0.248728240 0.702930450
0.561097750 0.624507900 0.606107700
0.687548330 0.625115650 0.403270010
0.562548330 0.625115650 0.337475960
0.692916170 0.617890370 0.666511130
0.562234320 0.501335940 0.536952950
0.687548330 0.500115650 0.468302620
0.562548330 0.500115650 0.271633150
0.724095430 0.500235260 0.738059830
0.562063340 0.869885720 0.600063680
0.687548330 0.875115650 0.403270010
0.562548330 0.875115650 0.337475960
0.683792070 0.882574920 0.669044340
0.562494810 0.745736650 0.534685850
0.687548330 0.750115650 0.468302620
0.562548330 0.750115650 0.271633150
0.734517460 0.750806380 0.710437780
0.812311970 0.119587980 0.603166690
0.937548330 0.125115650 0.403270010
0.812548330 0.125115650 0.337475960
0.940200420 0.121792370 0.668038140
0.812773160 0.000472450 0.531649210
0.937548330 0.000115650 0.468302620
0.812548330 0.000115650 0.271633150
0.984257190 0.000154400 0.729132470
0.811476150 0.374060210 0.593617270
0.937548330 0.375115650 0.403270010
0.812548330 0.375115650 0.337475960
0.933577690 0.370469320 0.664921220
0.812880790 0.244459450 0.534144040
0.937548330 0.250115650 0.468302620
0.812548330 0.250115650 0.271633150
0.888785050 0.247135490 0.720739940
0.810240680 0.627173600 0.593388730
0.937548330 0.625115650 0.403270010
0.812548330 0.625115650 0.337475960
0.932951600 0.626292940 0.663913120
0.812374560 0.500385510 0.530721870
0.937548330 0.500115650 0.468302620
0.812548330 0.500115650 0.271633150
0.867598790 0.498338080 0.699877980
0.811730360 0.880676090 0.603374980
0.937548330 0.875115650 0.403270010
0.812548330 0.875115650 0.337475960
0.940913640 0.879756170 0.667479550
0.812456970 0.756411390 0.533979380
0.937548330 0.750115650 0.468302620
0.812548330 0.750115650 0.271633150
0.882972790 0.752875400 0.711454250
0.752874400 0.754813800 0.905680270
0.781379150 0.663923270 0.903403650
0.661695810 0.759665800 0.882979250
0.822298430 0.803892650 0.868894570
0.751833950 0.794495250 0.971597000
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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50 50
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53 53
54 54
55 55
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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)
0.06395129 0.13075809 0.60090577
0.18754833 0.12511565 0.40327001
0.06254833 0.12511565 0.33747596
0.19053429 0.13341263 0.66800471
0.06253669 0.00050932 0.53681077
0.18754833 0.00011565 0.46830262
0.06254833 0.00011565 0.27163315
0.13160690 0.00394536 0.70734280
0.06481638 0.37463700 0.60457154
0.18754833 0.37511565 0.40327001
0.06254833 0.37511565 0.33747596
0.19377888 0.36618793 0.66842648
0.06279222 0.25332966 0.53403109
0.18754833 0.25011565 0.46830262
0.06254833 0.25011565 0.27163315
0.22909691 0.24909350 0.73820295
0.06277469 0.62372648 0.60232285
0.18754833 0.62511565 0.40327001
0.06254833 0.62511565 0.33747596
0.19181268 0.62308241 0.66483561
0.06278617 0.49848889 0.53666796
0.18754833 0.50011565 0.46830262
0.06254833 0.50011565 0.27163315
0.25724148 0.49574041 0.70117783
0.06223171 0.86872331 0.59861865
0.18754833 0.87511565 0.40327001
0.06254833 0.87511565 0.33747596
0.18708287 0.87530496 0.66459187
0.06253075 0.74574588 0.53318963
0.18754833 0.75011565 0.46830262
0.06254833 0.75011565 0.27163315
0.25679366 0.74996489 0.70146033
0.31147245 0.11953794 0.59906426
0.43754833 0.12511565 0.40327001
0.31254833 0.12511565 0.33747596
0.43845355 0.12478198 0.66338509
0.31233796 0.00085695 0.53044876
0.43754833 0.00011565 0.46830262
0.31254833 0.00011565 0.27163315
0.49962997 0.99660355 0.70454963
0.31285562 0.37439929 0.59485976
0.43754833 0.37511565 0.40327001
0.31254833 0.37511565 0.33747596
0.43320377 0.38365655 0.66699620
0.31208828 0.24630844 0.53353819
0.43754833 0.25011565 0.46830262
0.31254833 0.25011565 0.27163315
0.37437245 0.25286140 0.70230533
0.31599890 0.62633216 0.59408787
0.43754833 0.62511565 0.40327001
0.31254833 0.62511565 0.33747596
0.43043982 0.62362079 0.66874896
0.31278023 0.50016174 0.53103542
0.43754833 0.50011565 0.46830262
0.31254833 0.50011565 0.27163315
0.40115982 0.50172941 0.73661545
0.31351397 0.88147318 0.59911981
0.43754833 0.87511565 0.40327001
0.31254833 0.87511565 0.33747596
0.43548315 0.86816750 0.66716091
0.31280644 0.75446881 0.53350655
0.43754833 0.75011565 0.46830262
0.31254833 0.75011565 0.27163315
0.40137731 0.74807792 0.73391698
0.56388731 0.13156893 0.59808415
0.68754833 0.12511565 0.40327001
0.56254833 0.12511565 0.33747596
0.68348090 0.11663612 0.66803602
0.56258991 0.00025910 0.53644149
0.68754833 0.00011565 0.46830262
0.56254833 0.00011565 0.27163315
0.64500187 0.00022903 0.73738953
0.56277542 0.37713999 0.60442642
0.68754833 0.37511565 0.40327001
0.56254833 0.37511565 0.33747596
0.69307539 0.38327009 0.66617643
0.56282808 0.25561333 0.53389845
0.68754833 0.25011565 0.46830262
0.56254833 0.25011565 0.27163315
0.74063006 0.24872824 0.70293045
0.56109775 0.62450790 0.60610770
0.68754833 0.62511565 0.40327001
0.56254833 0.62511565 0.33747596
0.69291617 0.61789037 0.66651113
0.56223432 0.50133594 0.53695295
0.68754833 0.50011565 0.46830262
0.56254833 0.50011565 0.27163315
0.72409543 0.50023526 0.73805983
0.56206334 0.86988572 0.60006368
0.68754833 0.87511565 0.40327001
0.56254833 0.87511565 0.33747596
0.68379207 0.88257492 0.66904434
0.56249481 0.74573665 0.53468585
0.68754833 0.75011565 0.46830262
0.56254833 0.75011565 0.27163315
0.73451746 0.75080638 0.71043778
0.81231197 0.11958798 0.60316669
0.93754833 0.12511565 0.40327001
0.81254833 0.12511565 0.33747596
0.94020042 0.12179237 0.66803814
0.81277316 0.00047245 0.53164921
0.93754833 0.00011565 0.46830262
0.81254833 0.00011565 0.27163315
0.98425719 0.00015440 0.72913247
0.81147615 0.37406021 0.59361727
0.93754833 0.37511565 0.40327001
0.81254833 0.37511565 0.33747596
0.93357769 0.37046932 0.66492122
0.81288079 0.24445945 0.53414404
0.93754833 0.25011565 0.46830262
0.81254833 0.25011565 0.27163315
0.88878505 0.24713549 0.72073994
0.81024068 0.62717360 0.59338873
0.93754833 0.62511565 0.40327001
0.81254833 0.62511565 0.33747596
0.93295160 0.62629294 0.66391312
0.81237456 0.50038551 0.53072187
0.93754833 0.50011565 0.46830262
0.81254833 0.50011565 0.27163315
0.86759879 0.49833808 0.69987798
0.81173036 0.88067609 0.60337498
0.93754833 0.87511565 0.40327001
0.81254833 0.87511565 0.33747596
0.94091364 0.87975617 0.66747955
0.81245697 0.75641139 0.53397938
0.93754833 0.75011565 0.46830262
0.81254833 0.75011565 0.27163315
0.88297279 0.75287540 0.71145425
0.75287440 0.75481380 0.90568027
0.78137915 0.66392327 0.90340365
0.66169581 0.75966580 0.88297925
0.82229843 0.80389265 0.86889457
0.75183395 0.79449525 0.97159700
position of ions in cartesian coordinates (Angst):
0.98236088 2.00858548 12.53604810
2.88094490 1.92191151 8.41298669
0.96080990 1.92191151 7.04039648
2.92681247 2.04936208 13.93586082
0.96063110 0.00782371 11.19890334
2.88094490 0.00177651 9.76969179
0.96080990 0.00177651 5.66678904
2.02162412 0.06060499 14.75652891
0.99564960 5.75482893 12.61252310
2.88094490 5.76218151 8.41298669
0.96080990 5.76218151 7.04039648
2.97665288 5.62504209 13.94465975
0.96455631 3.89141717 11.14091388
2.88094490 3.84204651 9.76969179
0.96080990 3.84204651 5.66678904
3.51917596 3.82634518 15.40033089
0.96428704 9.58111236 12.56561111
2.88094490 9.60245151 8.41298669
0.96080990 9.60245151 7.04039648
2.94644992 9.57121875 13.86974731
0.96446338 7.65732772 11.19592405
2.88094490 7.68231651 9.76969179
0.96080990 7.68231651 5.66678904
3.95150695 7.61510810 14.62791580
0.95594628 13.34452826 12.48833439
2.88094490 13.44272151 8.41298669
0.96080990 13.44272151 7.04039648
2.87379493 13.44562951 13.86466242
0.96053985 11.45546212 11.12335941
2.88094490 11.52258651 9.76969179
0.96080990 11.52258651 5.66678904
3.94462795 11.52027067 14.63380929
4.78455322 1.83623186 12.49763067
6.72121490 1.92191151 8.41298669
4.80107990 1.92191151 7.04039648
6.73512006 1.91678598 13.83948668
4.79784839 0.01316368 11.06617960
6.72121490 0.00177651 9.76969179
4.80107990 0.00177651 5.66678904
7.67485594 15.30890686 14.69825802
4.80580021 5.75117745 12.40991672
6.72121490 5.76218151 8.41298669
4.80107990 5.76218151 7.04039648
6.65447777 5.89337896 13.91482136
4.79401304 3.78356365 11.13063104
6.72121490 3.84204651 9.76969179
4.80107990 3.84204651 5.66678904
5.75076515 3.88422419 14.65143761
4.85408438 9.62113842 12.39381362
6.72121490 9.60245151 8.41298669
4.80107990 9.60245151 7.04039648
6.61202051 9.57948884 13.95138730
4.80464214 7.68302450 11.07841845
6.72121490 7.68231651 9.76969179
4.80107990 7.68231651 5.66678904
6.16224809 7.70710561 15.36721259
4.81591317 13.54038004 12.49878955
6.72121490 13.44272151 8.41298669
4.80107990 13.44272151 7.04039648
6.68949151 13.33599042 13.91825753
4.80504475 11.58945575 11.12997097
6.72121490 11.52258651 9.76969179
4.80107990 11.52258651 5.66678904
6.16558897 11.49128478 15.31091732
8.66191808 2.02104086 12.47718369
10.56148490 1.92191151 8.41298669
8.64134990 1.92191151 7.04039648
10.49900478 1.79165677 13.93651401
8.64198861 0.00398006 11.19119945
10.56148490 0.00177651 9.76969179
8.64134990 0.00177651 5.66678904
9.90792533 0.00351815 15.38336138
8.64483825 5.79327756 12.60949562
10.56148490 5.76218151 8.41298669
8.64134990 5.76218151 7.04039648
10.64638651 5.88744251 13.89771939
8.64564716 3.92649681 11.13814675
10.56148490 3.84204651 9.76969179
8.64134990 3.84204651 5.66678904
11.37687760 3.82073439 14.66447881
8.61906743 9.59311581 12.64457035
10.56148490 9.60245151 8.41298669
8.64134990 9.60245151 7.04039648
10.64394072 9.49146340 13.90470187
8.63652637 7.70106148 11.20186949
10.56148490 7.68231651 9.76969179
8.64134990 7.68231651 5.66678904
11.12288783 7.68415385 15.39734513
8.63389993 13.36238414 12.51848049
10.56148490 13.44272151 8.41298669
8.64134990 13.44272151 7.04039648
10.50378469 13.55730395 13.95754950
8.64052778 11.45532034 11.15457343
10.56148490 11.52258651 9.76969179
8.64134990 11.52258651 5.66678904
11.28298146 11.53319687 14.82109613
12.47798916 1.83700053 12.58321523
14.40175490 1.92191151 8.41298669
12.48161990 1.92191151 7.04039648
14.44249387 1.87086234 13.93655823
12.48507353 0.00725734 11.09122329
14.40175490 0.00177651 9.76969179
12.48161990 0.00177651 5.66678904
15.11925344 0.00237175 15.21110326
12.46515006 5.74596881 12.38399600
14.40175490 5.76218151 8.41298669
12.48161990 5.76218151 7.04039648
14.34076158 5.69080886 13.87153330
12.48672685 3.75516117 11.14327023
14.40175490 3.84204651 9.76969179
12.48161990 3.84204651 5.66678904
13.65269826 3.79626803 15.03601897
12.44617190 9.63406384 12.37922821
14.40175490 9.60245151 8.41298669
12.48161990 9.60245151 7.04039648
14.33114416 9.62053595 13.85050240
12.47895061 7.68646185 11.07187719
14.40175490 7.68231651 9.76969179
12.48161990 7.68231651 5.66678904
13.32725442 7.65501111 14.60079843
12.46905500 13.52813587 12.58756056
14.40175490 13.44272151 8.41298669
12.48161990 13.44272151 7.04039648
14.45344970 13.51400491 13.92490497
12.48021651 11.61929587 11.13983511
14.40175490 11.52258651 9.76969179
12.48161990 11.52258651 5.66678904
13.56341567 11.56497925 14.84230165
11.56496389 11.59475517 18.89422934
12.00282763 10.19857846 18.84673467
10.16436227 11.66928713 18.42064248
12.63139197 12.34865931 18.12680901
11.54898145 12.20430509 20.26937889
--------------------------------------------------------------------------------------------------------
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 170287. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12476. 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 1595
Maximum index for augmentation-charges 523 (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 0.0720: real time 0.1965
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 1.1078: real time 2.3343
SETDIJ: cpu time 0.1707: real time 0.3554
EDDAV: cpu time 5.5731: real time 11.5373
DOS: cpu time 0.0188: real time 0.0670
--------------------------------------------
LOOP: cpu time 6.8733: real time 14.2969
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1529190E+04 (-0.1224781E+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 = 25584.93035992
-Hartree energ DENC = -38147.23975287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.38753770
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.00978809
eigenvalues EBANDS = -423.90326377
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1529.18954007 eV
energy without entropy = 1529.17975198 energy(sigma->0) = 1529.18627737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 14.0904: real time 30.6187
DOS: cpu time 0.0132: real time 0.0135
--------------------------------------------
LOOP: cpu time 14.1042: real time 30.6333
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2025026E+04 (-0.1942065E+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 = 25584.93035992
-Hartree energ DENC = -38147.23975287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.38753770
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.01287414
eigenvalues EBANDS = -2448.93210106
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.83621116 eV
energy without entropy = -495.84908530 energy(sigma->0) = -495.84050254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 17.5013: real time 36.2681
DOS: cpu time 0.0035: real time 0.0098
--------------------------------------------
LOOP: cpu time 17.5054: real time 36.2784
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1700335E+03 (-0.1652284E+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 = 25584.93035992
-Hartree energ DENC = -38147.23975287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.38753770
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.12821768
eigenvalues EBANDS = -2618.82450475
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -665.86970668 eV
energy without entropy = -665.74148900 energy(sigma->0) = -665.82696745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 11.2437: real time 32.4029
DOS: cpu time 0.0107: real time 0.0205
--------------------------------------------
LOOP: cpu time 11.2603: real time 32.4475
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.8354365E+01 (-0.8292730E+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 = 25584.93035992
-Hartree energ DENC = -38147.23975287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.38753770
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.14986406
eigenvalues EBANDS = -2627.15722366
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.22407197 eV
energy without entropy = -674.07420791 energy(sigma->0) = -674.17411729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 8.5787: real time 24.6695
DOS: cpu time 0.0043: real time 0.0084
CHARGE: cpu time 0.1912: real time 0.9510
MIXING: cpu time 0.0858: real time 0.1337
--------------------------------------------
LOOP: cpu time 8.8615: real time 25.7648
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2230558E+00 (-0.2223437E+00)
number of electron 519.9999972 magnetization
augmentation part -30.8480132 magnetization
Broyden mixing:
rms(total) = 0.41056E+01 rms(broyden)= 0.41053E+01
rms(prec ) = 0.42904E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25584.93035992
-Hartree energ DENC = -38147.23975287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.38753770
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.15173964
eigenvalues EBANDS = -2627.37840390
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.44712778 eV
energy without entropy = -674.29538815 energy(sigma->0) = -674.39654790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 2.0365: real time 2.8836
SETDIJ: cpu time 0.1408: real time 0.3006
EDDAV: cpu time 7.4690: real time 17.1126
DOS: cpu time 0.0131: real time 0.0555
CHARGE: cpu time 0.2727: real time 3.9141
MIXING: cpu time 0.0901: real time 0.1148
--------------------------------------------
LOOP: cpu time 10.0304: real time 24.3964
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1357139E+02 (-0.2049089E+01)
number of electron 519.9999975 magnetization
augmentation part -30.4642904 magnetization
Broyden mixing:
rms(total) = 0.24439E+01 rms(broyden)= 0.24439E+01
rms(prec ) = 0.25178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3331
2.3331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25584.93035992
-Hartree energ DENC = -38399.46964432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1199.95331318
PAW double counting = 25100.74655256 -22837.53117407
entropy T*S EENTRO = -0.09526434
eigenvalues EBANDS = -2369.78535449
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -660.87573579 eV
energy without entropy = -660.78047146 energy(sigma->0) = -660.84398101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 1.8687: real time 1.9060
SETDIJ: cpu time 0.1271: real time 0.1698
EDDAV: cpu time 16.1789: real time 40.1684
DOS: cpu time 0.0346: real time 0.0987
CHARGE: cpu time 0.1523: real time 2.2773
MIXING: cpu time 0.0999: real time 0.1977
--------------------------------------------
LOOP: cpu time 18.4824: real time 44.8388
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.3669875E+01 (-0.1786931E+01)
number of electron 519.9999969 magnetization
augmentation part -30.0473072 magnetization
Broyden mixing:
rms(total) = 0.52933E+00 rms(broyden)= 0.52928E+00
rms(prec ) = 0.61654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5944
0.7429 2.4459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25584.93035992
-Hartree energ DENC = -38598.56902034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1178.53056458
PAW double counting = 53024.57973913 -50768.47913035
entropy T*S EENTRO = 0.10278489
eigenvalues EBANDS = -2181.52213138
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.20586060 eV
energy without entropy = -657.30864549 energy(sigma->0) = -657.24012223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 1.0171: real time 1.8655
SETDIJ: cpu time 0.0790: real time 0.1968
EDDAV: cpu time 8.7819: real time 21.2631
DOS: cpu time 0.0159: real time 0.0542
CHARGE: cpu time 0.5732: real time 3.7036
MIXING: cpu time 0.4637: real time 0.9437
--------------------------------------------
LOOP: cpu time 10.9321: real time 28.0280
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.8798388E-01 (-0.3761363E+00)
number of electron 519.9999971 magnetization
augmentation part -30.0497677 magnetization
Broyden mixing:
rms(total) = 0.35267E+00 rms(broyden)= 0.35259E+00
rms(prec ) = 0.53219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2699
2.4577 0.6761 0.6761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25584.93035992
-Hartree energ DENC = -38615.54098872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.93664535
PAW double counting = 57284.54363606 -55028.53915885
entropy T*S EENTRO = -0.04816816
eigenvalues EBANDS = -2166.98498150
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.29384449 eV
energy without entropy = -657.24567632 energy(sigma->0) = -657.27778843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 2.8316: real time 6.8419
SETDIJ: cpu time 0.1381: real time 0.1461
EDDAV: cpu time 11.3568: real time 35.6582
DOS: cpu time 0.0204: real time 0.0532
CHARGE: cpu time 0.5680: real time 2.8056
MIXING: cpu time 0.0616: real time 0.0616
--------------------------------------------
LOOP: cpu time 14.9814: real time 45.5739
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.2356085E+00 (-0.1961958E+00)
number of electron 519.9999968 magnetization
augmentation part -30.0579410 magnetization
Broyden mixing:
rms(total) = 0.22948E+00 rms(broyden)= 0.22942E+00
rms(prec ) = 0.31573E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1780
2.4447 0.9580 0.9580 0.3511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25584.93035992
-Hartree energ DENC = -38621.47764390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.52969667
PAW double counting = 57986.71615027 -55730.49476291
entropy T*S EENTRO = 0.03200215
eigenvalues EBANDS = -2161.51674699
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.05823601 eV
energy without entropy = -657.09023816 energy(sigma->0) = -657.06890339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 1.4041: real time 1.4135
SETDIJ: cpu time 0.0685: real time 0.0685
EDDAV: cpu time 9.8642: real time 17.3841
DOS: cpu time 0.0173: real time 0.0594
CHARGE: cpu time 0.1570: real time 1.7190
MIXING: cpu time 0.0796: real time 0.1654
--------------------------------------------
LOOP: cpu time 11.5925: real time 20.8116
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.5712799E-01 (-0.6924668E-01)
number of electron 519.9999968 magnetization
augmentation part -30.0692122 magnetization
Broyden mixing:
rms(total) = 0.14722E+00 rms(broyden)= 0.14719E+00
rms(prec ) = 0.19101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1471
2.3940 1.2434 1.2434 0.5511 0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25584.93035992
-Hartree energ DENC = -38625.66386621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.36442923
PAW double counting = 58148.27720736 -55891.77615777
entropy T*S EENTRO = 0.02890826
eigenvalues EBANDS = -2157.71523247
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.00110803 eV
energy without entropy = -657.03001628 energy(sigma->0) = -657.01074411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 1.4684: real time 2.1114
SETDIJ: cpu time 0.1156: real time 0.2491
EDDAV: cpu time 20.4563: real time 35.4749
DOS: cpu time 0.0034: real time 0.0682
CHARGE: cpu time 0.2406: real time 1.8500
MIXING: cpu time 0.0433: real time 0.1091
--------------------------------------------
LOOP: cpu time 22.3381: real time 39.8830
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.1785309E-01 (-0.1875853E-01)
number of electron 519.9999970 magnetization
augmentation part -30.0787291 magnetization
Broyden mixing:
rms(total) = 0.82196E-01 rms(broyden)= 0.82183E-01
rms(prec ) = 0.11585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1126
2.3147 1.4040 1.4040 0.8078 0.4390 0.3063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25584.93035992
-Hartree energ DENC = -38631.60833707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.25416598
PAW double counting = 58063.02864063 -55806.24210065
entropy T*S EENTRO = -0.02954474
eigenvalues EBANDS = -2152.09020917
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.98325494 eV
energy without entropy = -656.95371020 energy(sigma->0) = -656.97340669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.8359: real time 1.3452
SETDIJ: cpu time 0.2000: real time 0.2390
EDDAV: cpu time 9.0710: real time 22.8379
DOS: cpu time 0.0156: real time 0.0858
CHARGE: cpu time 0.1129: real time 0.5922
MIXING: cpu time 0.0486: real time 0.1508
--------------------------------------------
LOOP: cpu time 10.2857: real time 25.2545
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1270782E-02 (-0.9849173E-02)
number of electron 519.9999969 magnetization
augmentation part -30.0832071 magnetization
Broyden mixing:
rms(total) = 0.65131E-01 rms(broyden)= 0.65118E-01
rms(prec ) = 0.98337E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0709
2.0365 2.0365 1.3395 0.9249 0.4998 0.3051 0.3537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25584.93035992
-Hartree energ DENC = -38638.05040191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.16364206
PAW double counting = 57934.41491472 -55677.49095728
entropy T*S EENTRO = 0.00534828
eigenvalues EBANDS = -2145.91224952
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.98452572 eV
energy without entropy = -656.98987400 energy(sigma->0) = -656.98630848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 1.4534: real time 1.9043
SETDIJ: cpu time 0.2490: real time 0.2490
EDDAV: cpu time 16.9558: real time 25.3614
DOS: cpu time 0.0017: real time 0.0510
CHARGE: cpu time 0.6018: real time 3.6492
MIXING: cpu time 0.3771: real time 1.1753
--------------------------------------------
LOOP: cpu time 19.6429: real time 32.4021
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.4190428E-02 (-0.6059543E-02)
number of electron 519.9999969 magnetization
augmentation part -30.0872091 magnetization
Broyden mixing:
rms(total) = 0.41498E-01 rms(broyden)= 0.41488E-01
rms(prec ) = 0.60877E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0540
2.1940 2.1940 1.3370 0.9378 0.6996 0.4594 0.3276 0.2826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25584.93035992
-Hartree energ DENC = -38643.22171861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.06347501
PAW double counting = 57787.52666290 -55530.51428520
entropy T*S EENTRO = -0.00043229
eigenvalues EBANDS = -2140.91954914
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.98033529 eV
energy without entropy = -656.97990301 energy(sigma->0) = -656.98019120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 5.3372: real time 8.7808
SETDIJ: cpu time 0.7870: real time 1.3812
EDDAV: cpu time 13.6127: real time 23.8966
DOS: cpu time 0.0022: real time 0.0066
CHARGE: cpu time 0.2521: real time 3.6824
MIXING: cpu time 0.0772: real time 0.1900
--------------------------------------------
LOOP: cpu time 20.0699: real time 37.9397
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.1700908E-02 (-0.1745684E-02)
number of electron 519.9999969 magnetization
augmentation part -30.0893628 magnetization
Broyden mixing:
rms(total) = 0.29257E-01 rms(broyden)= 0.29253E-01
rms(prec ) = 0.39263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1041
2.4549 2.4549 1.3090 1.3090 0.8990 0.4670 0.4564 0.3069 0.2795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25584.93035992
-Hartree energ DENC = -38647.20892697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.96307880
PAW double counting = 57677.19614054 -55420.13820843
entropy T*S EENTRO = -0.01039641
eigenvalues EBANDS = -2137.06662636
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.97863438 eV
energy without entropy = -656.96823797 energy(sigma->0) = -656.97516891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 1.3120: real time 1.5213
SETDIJ: cpu time 0.1231: real time 0.1901