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 0.338- 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 0.708- 104 2.30 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 0.338- 10 2.36 106 2.36 23 2.36 15 2.36
12 0.194 0.366 0.669- 24 2.32 16 2.38 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 2.36 20 2.37 116 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 0.338- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.192 0.623 0.665- 32 2.32 24 2.33 17 2.37 49 2.41
21 0.063 0.498 0.537- 17 2.36 9 2.37 22 2.39 118 2.40
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 0.338- 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 30 2.35 126 2.35 17 2.36
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 0.702- 20 2.32 64 2.32 28 2.33
33 0.312 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 0.338- 2 2.36 34 2.36 39 2.36 47 2.36
36 0.439 0.125 0.664- 40 2.34 48 2.34 65 2.36 33 2.37
37 0.312 0.001 0.531- 6 2.31 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 0.338- 10 2.36 42 2.36 47 2.36 55 2.36
44 0.433 0.384 0.667- 48 2.32 56 2.37 73 2.38 41 2.39
45 0.312 0.246 0.534- 41 2.35 14 2.35 46 2.36 33 2.38
46 0.438 0.250 0.468- 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 2.34 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 0.338- 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 2.39
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 2.37 52 2.39
57 0.314 0.882 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 0.338- 26 2.36 58 2.36 39 2.36 63 2.36
60 0.436 0.868 0.667- 40 2.34 57 2.36 64 2.37 89 2.40
61 0.313 0.755 0.534- 49 2.34 62 2.35 30 2.36 57 2.38
62 0.438 0.750 0.468- 50 2.35 58 2.35 61 2.35 93 2.37
63 0.313 0.750 0.272- 51 2.36 59 2.36
64 0.401 0.748 0.734- 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 0.338- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.684 0.117 0.668- 80 2.33 65 2.36 72 2.37 97 2.40
69 0.563 0.000 0.537- 70 2.39 38 2.39 65 2.39 89 2.40
70 0.688 0.000 0.468- 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 0.605- 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 0.338- 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 2.39
82 0.688 0.625 0.403- 86 2.35 94 2.35 83 2.36 115 2.36
83 0.563 0.625 0.338- 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 0.338- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.684 0.882 0.669- 96 2.34 89 2.37 72 2.38 121 2.39
93 0.563 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 0.734 0.751 0.711- 128 2.28 84 2.33 92 2.34
97 0.812 0.120 0.603- 101 2.36 100 2.38 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 0.338- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.940 0.123 0.668- 112 2.36 104 2.36 1 2.37 97 2.38
101 0.813 0.001 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 0.985 0.000 0.728- 8 2.30 124 2.35 100 2.36
105 0.812 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 0.338- 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 0.245 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 0.722- 80 2.31 108 2.33 100 2.36
113 0.810 0.627 0.594- 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 0.338- 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 2.40
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 2.39 92 2.39
122 0.938 0.875 0.403- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.813 0.875 0.338- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.941 0.879 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 2.39
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 0.712- 96 2.28 116 2.31 124 2.33
129 0.753 0.755 0.901- 130 1.47 131 1.49 132 1.49 133 1.51
130 0.779 0.663 0.901- 129 1.47
131 0.660 0.759 0.879- 129 1.49
132 0.823 0.799 0.864- 129 1.49
133 0.751 0.798 0.966- 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)
0.063940130 0.130759270 0.601116450
0.187555240 0.125132170 0.403406470
0.062555240 0.125132170 0.337612420
0.190503780 0.133431730 0.668208770
0.062530300 0.000573530 0.536972960
0.187555240 0.000132170 0.468439080
0.062555240 0.000132170 0.271769610
0.132458610 0.003858000 0.708074460
0.064697110 0.374613520 0.604794720
0.187555240 0.375132170 0.403406470
0.062555240 0.375132170 0.337612420
0.193761270 0.366205990 0.668544840
0.062810950 0.253356840 0.534191200
0.187555240 0.250132170 0.468439080
0.062555240 0.250132170 0.271769610
0.229131160 0.249143980 0.738297920
0.062759520 0.623754110 0.602490620
0.187555240 0.625132170 0.403406470
0.062555240 0.625132170 0.337612420
0.191808810 0.623122370 0.664972320
0.062770570 0.498468540 0.536858270
0.187555240 0.500132170 0.468439080
0.062555240 0.500132170 0.271769610
0.257209850 0.495766290 0.701273160
0.062282800 0.868746510 0.598753190
0.187555240 0.875132170 0.403406470
0.062555240 0.875132170 0.337612420
0.187029410 0.875269230 0.664799620
0.062560470 0.745725870 0.533335270
0.187555240 0.750132170 0.468439080
0.062555240 0.750132170 0.271769610
0.256828350 0.749965190 0.701587890
0.311502240 0.119578390 0.599268660
0.437555240 0.125132170 0.403406470
0.312555240 0.125132170 0.337612420
0.438526230 0.124880090 0.663549030
0.312343490 0.000888280 0.530619300
0.437555240 0.000132170 0.468439080
0.312555240 0.000132170 0.271769610
0.499655790 0.996657550 0.704633370
0.312900300 0.374450200 0.595013080
0.437555240 0.375132170 0.403406470
0.312555240 0.375132170 0.337612420
0.433280590 0.383673630 0.667137320
0.312087100 0.246332760 0.533702390
0.437555240 0.250132170 0.468439080
0.312555240 0.250132170 0.271769610
0.374399250 0.252928000 0.702473590
0.316027930 0.626373430 0.594247290
0.437555240 0.625132170 0.403406470
0.312555240 0.625132170 0.337612420
0.430499950 0.623687870 0.668895450
0.312787460 0.500213320 0.531170280
0.437555240 0.500132170 0.468439080
0.312555240 0.500132170 0.271769610
0.401141340 0.501768340 0.736683700
0.313513210 0.881509050 0.599321180
0.437555240 0.875132170 0.403406470
0.312555240 0.875132170 0.337612420
0.435503650 0.868170010 0.667359400
0.312808810 0.754519680 0.533670290
0.437555240 0.750132170 0.468439080
0.312555240 0.750132170 0.271769610
0.401398490 0.748084290 0.734124140
0.563959420 0.131658820 0.598257090
0.687555240 0.125132170 0.403406470
0.562555240 0.125132170 0.337612420
0.683655050 0.116927360 0.668136430
0.562622770 0.000284640 0.536635580
0.687555240 0.000132170 0.468439080
0.562555240 0.000132170 0.271769610
0.645092960 0.000202150 0.737138450
0.562879720 0.377160170 0.604602380
0.687555240 0.375132170 0.403406470
0.562555240 0.375132170 0.337612420
0.693136680 0.383199110 0.666393710
0.562833210 0.255668730 0.534038310
0.687555240 0.250132170 0.468439080
0.562555240 0.250132170 0.271769610
0.741435830 0.248829300 0.702990010
0.561188880 0.624579590 0.606298840
0.687555240 0.625132170 0.403406470
0.562555240 0.625132170 0.337612420
0.692998270 0.618096880 0.666753090
0.562264910 0.501380640 0.537129370
0.687555240 0.500132170 0.468439080
0.562555240 0.500132170 0.271769610
0.724321190 0.500291760 0.738044510
0.562096680 0.869872610 0.600258060
0.687555240 0.875132170 0.403406470
0.562555240 0.875132170 0.337612420
0.683970990 0.882183610 0.669201260
0.562500120 0.745764840 0.534833590
0.687555240 0.750132170 0.468439080
0.562555240 0.750132170 0.271769610
0.734476340 0.750678380 0.711347950
0.812286100 0.119586040 0.603099780
0.937555240 0.125132170 0.403406470
0.812555240 0.125132170 0.337612420
0.939840860 0.122820960 0.668072220
0.812774920 0.000551070 0.531787010
0.937555240 0.000132170 0.468439080
0.812555240 0.000132170 0.271769610
0.984865250 0.000286240 0.727559360
0.811625520 0.374151390 0.593865730
0.937555240 0.375132170 0.403406470
0.812555240 0.375132170 0.337612420
0.933532670 0.370153450 0.665304330
0.812918530 0.244605890 0.534300050
0.937555240 0.250132170 0.468439080
0.812555240 0.250132170 0.271769610
0.889444670 0.247463340 0.722489220
0.810297710 0.627303540 0.593613560
0.937555240 0.625132170 0.403406470
0.812555240 0.625132170 0.337612420
0.932984530 0.626329560 0.664155640
0.812384670 0.500448040 0.530918660
0.937555240 0.500132170 0.468439080
0.812555240 0.500132170 0.271769610
0.867923710 0.498233360 0.700079890
0.811647940 0.880692720 0.603330670
0.937555240 0.875132170 0.403406470
0.812555240 0.875132170 0.337612420
0.940689790 0.879058470 0.667452780
0.812453750 0.756398920 0.534097580
0.937555240 0.750132170 0.468439080
0.812555240 0.750132170 0.271769610
0.882949080 0.752556440 0.712131630
0.752528650 0.754775560 0.900922270
0.778551930 0.662946850 0.901153360
0.659986750 0.758833890 0.879322280
0.823165980 0.799285010 0.864321880
0.751109600 0.797961220 0.965748320
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)
0.06394013 0.13075927 0.60111645
0.18755524 0.12513217 0.40340647
0.06255524 0.12513217 0.33761242
0.19050378 0.13343173 0.66820877
0.06253030 0.00057353 0.53697296
0.18755524 0.00013217 0.46843908
0.06255524 0.00013217 0.27176961
0.13245861 0.00385800 0.70807446
0.06469711 0.37461352 0.60479472
0.18755524 0.37513217 0.40340647
0.06255524 0.37513217 0.33761242
0.19376127 0.36620599 0.66854484
0.06281095 0.25335684 0.53419120
0.18755524 0.25013217 0.46843908
0.06255524 0.25013217 0.27176961
0.22913116 0.24914398 0.73829792
0.06275952 0.62375411 0.60249062
0.18755524 0.62513217 0.40340647
0.06255524 0.62513217 0.33761242
0.19180881 0.62312237 0.66497232
0.06277057 0.49846854 0.53685827
0.18755524 0.50013217 0.46843908
0.06255524 0.50013217 0.27176961
0.25720985 0.49576629 0.70127316
0.06228280 0.86874651 0.59875319
0.18755524 0.87513217 0.40340647
0.06255524 0.87513217 0.33761242
0.18702941 0.87526923 0.66479962
0.06256047 0.74572587 0.53333527
0.18755524 0.75013217 0.46843908
0.06255524 0.75013217 0.27176961
0.25682835 0.74996519 0.70158789
0.31150224 0.11957839 0.59926866
0.43755524 0.12513217 0.40340647
0.31255524 0.12513217 0.33761242
0.43852623 0.12488009 0.66354903
0.31234349 0.00088828 0.53061930
0.43755524 0.00013217 0.46843908
0.31255524 0.00013217 0.27176961
0.49965579 0.99665755 0.70463337
0.31290030 0.37445020 0.59501308
0.43755524 0.37513217 0.40340647
0.31255524 0.37513217 0.33761242
0.43328059 0.38367363 0.66713732
0.31208710 0.24633276 0.53370239
0.43755524 0.25013217 0.46843908
0.31255524 0.25013217 0.27176961
0.37439925 0.25292800 0.70247359
0.31602793 0.62637343 0.59424729
0.43755524 0.62513217 0.40340647
0.31255524 0.62513217 0.33761242
0.43049995 0.62368787 0.66889545
0.31278746 0.50021332 0.53117028
0.43755524 0.50013217 0.46843908
0.31255524 0.50013217 0.27176961
0.40114134 0.50176834 0.73668370
0.31351321 0.88150905 0.59932118
0.43755524 0.87513217 0.40340647
0.31255524 0.87513217 0.33761242
0.43550365 0.86817001 0.66735940
0.31280881 0.75451968 0.53367029
0.43755524 0.75013217 0.46843908
0.31255524 0.75013217 0.27176961
0.40139849 0.74808429 0.73412414
0.56395942 0.13165882 0.59825709
0.68755524 0.12513217 0.40340647
0.56255524 0.12513217 0.33761242
0.68365505 0.11692736 0.66813643
0.56262277 0.00028464 0.53663558
0.68755524 0.00013217 0.46843908
0.56255524 0.00013217 0.27176961
0.64509296 0.00020215 0.73713845
0.56287972 0.37716017 0.60460238
0.68755524 0.37513217 0.40340647
0.56255524 0.37513217 0.33761242
0.69313668 0.38319911 0.66639371
0.56283321 0.25566873 0.53403831
0.68755524 0.25013217 0.46843908
0.56255524 0.25013217 0.27176961
0.74143583 0.24882930 0.70299001
0.56118888 0.62457959 0.60629884
0.68755524 0.62513217 0.40340647
0.56255524 0.62513217 0.33761242
0.69299827 0.61809688 0.66675309
0.56226491 0.50138064 0.53712937
0.68755524 0.50013217 0.46843908
0.56255524 0.50013217 0.27176961
0.72432119 0.50029176 0.73804451
0.56209668 0.86987261 0.60025806
0.68755524 0.87513217 0.40340647
0.56255524 0.87513217 0.33761242
0.68397099 0.88218361 0.66920126
0.56250012 0.74576484 0.53483359
0.68755524 0.75013217 0.46843908
0.56255524 0.75013217 0.27176961
0.73447634 0.75067838 0.71134795
0.81228610 0.11958604 0.60309978
0.93755524 0.12513217 0.40340647
0.81255524 0.12513217 0.33761242
0.93984086 0.12282096 0.66807222
0.81277492 0.00055107 0.53178701
0.93755524 0.00013217 0.46843908
0.81255524 0.00013217 0.27176961
0.98486525 0.00028624 0.72755936
0.81162552 0.37415139 0.59386573
0.93755524 0.37513217 0.40340647
0.81255524 0.37513217 0.33761242
0.93353267 0.37015345 0.66530433
0.81291853 0.24460589 0.53430005
0.93755524 0.25013217 0.46843908
0.81255524 0.25013217 0.27176961
0.88944467 0.24746334 0.72248922
0.81029771 0.62730354 0.59361356
0.93755524 0.62513217 0.40340647
0.81255524 0.62513217 0.33761242
0.93298453 0.62632956 0.66415564
0.81238467 0.50044804 0.53091866
0.93755524 0.50013217 0.46843908
0.81255524 0.50013217 0.27176961
0.86792371 0.49823336 0.70007989
0.81164794 0.88069272 0.60333067
0.93755524 0.87513217 0.40340647
0.81255524 0.87513217 0.33761242
0.94068979 0.87905847 0.66745278
0.81245375 0.75639892 0.53409758
0.93755524 0.75013217 0.46843908
0.81255524 0.75013217 0.27176961
0.88294908 0.75255644 0.71213163
0.75252865 0.75477556 0.90092227
0.77855193 0.66294685 0.90115336
0.65998675 0.75883389 0.87932228
0.82316598 0.79928501 0.86432188
0.75110960 0.79796122 0.96574832
position of ions in cartesian coordinates (Angst):
0.98218945 2.00860361 12.54044329
2.88105105 1.92216527 8.41583350
0.96091605 1.92216527 7.04324330
2.92634380 2.04965548 13.94011790
0.96053294 0.00881004 11.20228693
2.88105105 0.00203027 9.77253861
0.96091605 0.00203027 5.66963586
2.03470730 0.05926305 14.77179274
0.99381748 5.75446825 12.61717907
2.88105105 5.76243527 8.41583350
0.96091605 5.76243527 7.04324330
2.97638237 5.62531951 13.94712897
0.96484403 3.89183469 11.14425408
2.88105105 3.84230027 9.77253861
0.96091605 3.84230027 5.66963586
3.51970208 3.82712061 15.40231214
0.96405401 9.58153678 12.56911112
2.88105105 9.60270527 8.41583350
0.96091605 9.60270527 7.04324330
2.94639048 9.57183258 13.87259934
0.96422375 7.65701512 11.19989428
2.88105105 7.68257027 9.77253861
0.96091605 7.68257027 5.66963586
3.95102108 7.61550564 14.62990456
0.95673107 13.34488464 12.49114115
2.88105105 13.44297527 8.41583350
0.96091605 13.44297527 7.04324330
2.87297373 13.44508066 13.86899649
0.96099638 11.45515475 11.12639774
2.88105105 11.52284027 9.77253861
0.96091605 11.52284027 5.66963586
3.94516083 11.52027528 14.63647043
4.78501083 1.83685322 12.50189484
6.72132105 1.92216527 8.41583350
4.80118605 1.92216527 7.04324330
6.73623650 1.91829305 13.84290678
4.79793334 0.01364494 11.06973739
6.72132105 0.00203027 9.77253861
4.80118605 0.00203027 5.66963586
7.67525256 15.30973636 14.70000499
4.80648654 5.75195948 12.41311527
6.72132105 5.76243527 8.41583350
4.80118605 5.76243527 7.04324330
6.65565781 5.89364132 13.91776540
4.79399491 3.78393723 11.13405656
6.72132105 3.84230027 9.77253861
4.80118605 3.84230027 5.66963586
5.75117683 3.88524724 14.65494784
4.85453031 9.62177237 12.39713942
6.72132105 9.60270527 8.41583350
4.80118605 9.60270527 7.04324330
6.61294417 9.58051927 13.95444337
4.80475320 7.68381683 11.08123189
6.72132105 7.68257027 9.77253861
4.80118605 7.68257027 5.66963586
6.16196422 7.70770361 15.36863641
4.81590150 13.54093104 12.50299051
6.72132105 13.44297527 8.41583350
4.80118605 13.44297527 7.04324330
6.68980641 13.33602898 13.92239841
4.80508116 11.59023717 11.13338690
6.72132105 11.52284027 9.77253861
4.80118605 11.52284027 5.66963586
6.16591432 11.49138263 15.31523908
8.66302577 2.02242167 12.48079155
10.56159105 1.92216527 8.41583350
8.64145605 1.92216527 7.04324330
10.50167992 1.79613053 13.93860875
8.64249338 0.00437238 11.19524854
10.56159105 0.00203027 9.77253861
8.64145605 0.00203027 5.66963586
9.90932457 0.00310524 15.37812337
8.64644041 5.79358754 12.61316648
10.56159105 5.76243527 8.41583350
8.64145605 5.76243527 7.04324330
10.64732799 5.88635218 13.90225227
8.64572597 3.92734782 11.14106450
10.56159105 3.84230027 9.77253861
8.64145605 3.84230027 5.66963586
11.38925510 3.82228678 14.66572135
8.62046728 9.59421705 12.64855790
10.56159105 9.60270527 8.41583350
8.64145605 9.60270527 7.04324330
10.64520187 9.49463562 13.90974962
8.63699626 7.70174812 11.20554995
10.56159105 7.68257027 9.77253861
8.64145605 7.68257027 5.66963586
11.12635575 7.68502175 15.39702552
8.63441207 13.36218275 12.52253563
10.56159105 13.44297527 8.41583350
8.64145605 13.44297527 7.04324330
10.50653310 13.55129301 13.96082315
8.64060934 11.45575337 11.15765557
10.56159105 11.52284027 9.77253861
8.64145605 11.52284027 5.66963586
11.28234982 11.53123065 14.84008403
12.47759176 1.83697073 12.58181936
14.40186105 1.92216527 8.41583350
12.48172605 1.92216527 7.04324330
14.43697064 1.88666259 13.93726921
12.48510057 0.00846503 11.09409806
14.40186105 0.00203027 9.77253861
12.48172605 0.00203027 5.66963586
15.12859389 0.00439696 15.17828516
12.46744454 5.74736943 12.38917935
14.40186105 5.76243527 8.41583350
12.48172605 5.76243527 7.04324330
14.34007003 5.68595676 13.87952571
12.48730657 3.75741064 11.14652490
14.40186105 3.84230027 9.77253861
12.48172605 3.84230027 5.66963586
13.66283073 3.80130416 15.07251231
12.44704795 9.63605986 12.38391860
14.40186105 9.60270527 8.41583350
12.48172605 9.60270527 7.04324330
14.33165000 9.62109848 13.85556183
12.47910591 7.68742238 11.07598261
14.40186105 7.68257027 9.77253861
12.48172605 7.68257027 5.66963586
13.33224554 7.65340250 14.60501066
12.46778894 13.52839133 12.58663617
14.40186105 13.44297527 8.41583350
12.48172605 13.44297527 7.04324330
14.45001112 13.50328748 13.92434650
12.48016705 11.61910432 11.14230099
14.40186105 11.52284027 9.77253861
12.48172605 11.52284027 5.66963586
13.56305145 11.56007968 14.85643309
11.55965279 11.59416776 18.79496832
11.95939848 10.18357960 18.79978930
10.13810927 11.65650809 18.34435106
12.64471847 12.27788098 18.03141391
11.53785465 12.25754614 20.14736419
--------------------------------------------------------------------------------------------------------
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 170285. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12474. 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 1594
Maximum index for augmentation-charges 519 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.104
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0712: real time 0.1783
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.9958: real time 1.7429
SETDIJ: cpu time 0.0847: real time 0.1162
EDDAV: cpu time 13.6594: real time 32.1339
DOS: cpu time 0.0069: real time 0.0216
--------------------------------------------
LOOP: cpu time 14.7502: real time 34.0180
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1529369E+04 (-0.1224827E+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 = 25603.06422080
-Hartree energ DENC = -38165.36584582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.37501326
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.00709634
eigenvalues EBANDS = -423.74174342
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1529.36866103 eV
energy without entropy = 1529.36156469 energy(sigma->0) = 1529.36629558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 14.6093: real time 27.3586
DOS: cpu time 0.0487: real time 0.1024
--------------------------------------------
LOOP: cpu time 14.6589: real time 27.4811
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2026924E+04 (-0.1942203E+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 = 25603.06422080
-Hartree energ DENC = -38165.36584582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.37501326
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.02228518
eigenvalues EBANDS = -2450.68058885
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.55499555 eV
energy without entropy = -497.57728073 energy(sigma->0) = -497.56242395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 14.1618: real time 27.8349
DOS: cpu time 0.0134: real time 0.0452
--------------------------------------------
LOOP: cpu time 14.1763: real time 27.8818
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1684658E+03 (-0.1640414E+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 = 25603.06422080
-Hartree energ DENC = -38165.36584582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.37501326
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.13772856
eigenvalues EBANDS = -2618.98640658
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -666.02082703 eV
energy without entropy = -665.88309847 energy(sigma->0) = -665.97491751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 11.7992: real time 30.3679
DOS: cpu time 0.0106: real time 0.0293
--------------------------------------------
LOOP: cpu time 11.8107: real time 30.4008
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.8156910E+01 (-0.8094889E+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 = 25603.06422080
-Hartree energ DENC = -38165.36584582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.37501326
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.15985864
eigenvalues EBANDS = -2627.12118641
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.17773694 eV
energy without entropy = -674.01787830 energy(sigma->0) = -674.12445072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 11.8611: real time 26.7052
DOS: cpu time 0.0023: real time 0.0023
CHARGE: cpu time 0.1688: real time 2.0843
MIXING: cpu time 0.0461: real time 0.0475
--------------------------------------------
LOOP: cpu time 12.0791: real time 28.8400
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2163721E+00 (-0.2156934E+00)
number of electron 519.9999951 magnetization
augmentation part -30.8461538 magnetization
Broyden mixing:
rms(total) = 0.41054E+01 rms(broyden)= 0.41052E+01
rms(prec ) = 0.42901E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25603.06422080
-Hartree energ DENC = -38165.36584582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.37501326
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.16163845
eigenvalues EBANDS = -2627.33577872
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.39410905 eV
energy without entropy = -674.23247060 energy(sigma->0) = -674.34022957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 1.1740: real time 1.6874
SETDIJ: cpu time 0.1541: real time 0.1701
EDDAV: cpu time 11.0565: real time 20.0524
DOS: cpu time 0.0695: real time 0.2793
CHARGE: cpu time 0.7470: real time 3.2106
MIXING: cpu time 0.5073: real time 1.9834
--------------------------------------------
LOOP: cpu time 13.7100: real time 27.3846
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1356836E+02 (-0.2043036E+01)
number of electron 519.9999954 magnetization
augmentation part -30.4610949 magnetization
Broyden mixing:
rms(total) = 0.24434E+01 rms(broyden)= 0.24433E+01
rms(prec ) = 0.25172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3329
2.3329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25603.06422080
-Hartree energ DENC = -38417.79753801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1199.94198720
PAW double counting = 25102.01213781 -22838.79657844
entropy T*S EENTRO = -0.09538821
eigenvalues EBANDS = -2369.55272182
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -660.82575296 eV
energy without entropy = -660.73036475 energy(sigma->0) = -660.79395689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 2.3387: real time 7.5619
SETDIJ: cpu time 0.0607: real time 0.2166
EDDAV: cpu time 9.2628: real time 19.7128
DOS: cpu time 0.0254: real time 0.0584
CHARGE: cpu time 0.1253: real time 0.9888
MIXING: cpu time 0.0298: real time 0.1351
--------------------------------------------
LOOP: cpu time 11.8471: real time 28.6926
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.3686046E+01 (-0.1766802E+01)
number of electron 519.9999951 magnetization
augmentation part -30.0438898 magnetization
Broyden mixing:
rms(total) = 0.52430E+00 rms(broyden)= 0.52426E+00
rms(prec ) = 0.60602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5977
0.7492 2.4462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25603.06422080
-Hartree energ DENC = -38616.51370768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1178.51136294
PAW double counting = 53046.33512999 -50790.23332770
entropy T*S EENTRO = 0.07793198
eigenvalues EBANDS = -2181.64069363
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.13970705 eV
energy without entropy = -657.21763904 energy(sigma->0) = -657.16568438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 1.2260: real time 1.8703
SETDIJ: cpu time 0.1086: real time 0.1408
EDDAV: cpu time 13.8183: real time 20.2450
DOS: cpu time 0.0086: real time 0.0324
CHARGE: cpu time 0.4630: real time 3.0668
MIXING: cpu time 0.3458: real time 0.8783
--------------------------------------------
LOOP: cpu time 15.9759: real time 26.2438
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.8986009E-01 (-0.3628010E+00)
number of electron 519.9999952 magnetization
augmentation part -30.0496107 magnetization
Broyden mixing:
rms(total) = 0.34997E+00 rms(broyden)= 0.34989E+00
rms(prec ) = 0.51237E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2721
2.4577 0.6794 0.6794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25603.06422080
-Hartree energ DENC = -38634.10475554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.92625318
PAW double counting = 57304.24329416 -55048.22626239
entropy T*S EENTRO = -0.03702731
eigenvalues EBANDS = -2166.52488579
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.22956714 eV
energy without entropy = -657.19253984 energy(sigma->0) = -657.21722471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 2.2972: real time 4.9501
SETDIJ: cpu time 0.1805: real time 0.1846
EDDAV: cpu time 8.9815: real time 31.4506
DOS: cpu time 0.0054: real time 0.0218
CHARGE: cpu time 0.5228: real time 2.4092
MIXING: cpu time 0.0917: real time 0.0934
--------------------------------------------
LOOP: cpu time 12.0837: real time 39.1216
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.2180954E+00 (-0.1800571E+00)
number of electron 519.9999949 magnetization
augmentation part -30.0589599 magnetization
Broyden mixing:
rms(total) = 0.23041E+00 rms(broyden)= 0.23036E+00
rms(prec ) = 0.31392E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1730
2.4414 0.9442 0.9442 0.3623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25603.06422080
-Hartree energ DENC = -38639.31234478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.52100157
PAW double counting = 57986.13945195 -55729.90860115
entropy T*S EENTRO = 0.02154942
eigenvalues EBANDS = -2161.77684854
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.01147175 eV
energy without entropy = -657.03302117 energy(sigma->0) = -657.01865489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 1.6335: real time 1.6584
SETDIJ: cpu time 0.1055: real time 0.1057
EDDAV: cpu time 9.1115: real time 17.2655
DOS: cpu time 0.0157: real time 0.0778
CHARGE: cpu time 0.1657: real time 4.4125
MIXING: cpu time 0.0852: real time 0.1119
--------------------------------------------
LOOP: cpu time 11.1187: real time 23.6334
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.5558556E-01 (-0.6731033E-01)
number of electron 519.9999950 magnetization
augmentation part -30.0689144 magnetization
Broyden mixing:
rms(total) = 0.14808E+00 rms(broyden)= 0.14806E+00
rms(prec ) = 0.19002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1489
2.3888 1.2436 1.2436 0.5619 0.3063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25603.06422080
-Hartree energ DENC = -38643.19738625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.37434759
PAW double counting = 58105.57458068 -55849.07587299
entropy T*S EENTRO = 0.01566059
eigenvalues EBANDS = -2158.24484354
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.95588620 eV
energy without entropy = -656.97154678 energy(sigma->0) = -656.96110639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 1.5795: real time 2.5060
SETDIJ: cpu time 0.1230: real time 0.3018
EDDAV: cpu time 17.5651: real time 35.5996
DOS: cpu time 0.0036: real time 0.0069
CHARGE: cpu time 0.0963: real time 1.1956
MIXING: cpu time 0.0746: real time 0.1906
--------------------------------------------
LOOP: cpu time 19.4494: real time 39.8194
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.1486795E-01 (-0.1955060E-01)
number of electron 519.9999951 magnetization
augmentation part -30.0787792 magnetization
Broyden mixing:
rms(total) = 0.83333E-01 rms(broyden)= 0.83320E-01
rms(prec ) = 0.11711E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1185
2.3106 1.4164 1.4164 0.8129 0.4486 0.3059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25603.06422080
-Hartree energ DENC = -38649.74313308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.26429952
PAW double counting = 58006.48371297 -55749.69213405
entropy T*S EENTRO = -0.03184358
eigenvalues EBANDS = -2152.03964389
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.94101824 eV
energy without entropy = -656.90917466 energy(sigma->0) = -656.93040372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.9475: real time 1.1478
SETDIJ: cpu time 0.2511: real time 0.2523
EDDAV: cpu time 10.1497: real time 22.5572
DOS: cpu time 0.0033: real time 0.0145
CHARGE: cpu time 0.2695: real time 0.8230
MIXING: cpu time 0.1773: real time 0.2209
--------------------------------------------
LOOP: cpu time 11.8013: real time 25.0214
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1085324E-02 (-0.9608737E-02)
number of electron 519.9999950 magnetization
augmentation part -30.0828505 magnetization
Broyden mixing:
rms(total) = 0.64350E-01 rms(broyden)= 0.64336E-01
rms(prec ) = 0.99158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0739
2.0396 2.0396 1.3337 0.9356 0.5081 0.3544 0.3062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25603.06422080
-Hartree energ DENC = -38656.24365400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.16307671
PAW double counting = 57888.96585792 -55632.04046191
entropy T*S EENTRO = -0.00009879
eigenvalues EBANDS = -2145.80699299
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.94210357 eV
energy without entropy = -656.94200477 energy(sigma->0) = -656.94207064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 2.0483: real time 2.0756
SETDIJ: cpu time 0.2123: real time 0.2123
EDDAV: cpu time 18.1529: real time 25.6445
DOS: cpu time 0.0125: real time 0.0816
CHARGE: cpu time 0.1671: real time 3.2473
MIXING: cpu time 0.0450: real time 0.1898
--------------------------------------------
LOOP: cpu time 20.6593: real time 31.4724
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.4765285E-02 (-0.5947282E-02)
number of electron 519.9999950 magnetization
augmentation part -30.0862260 magnetization
Broyden mixing:
rms(total) = 0.39825E-01 rms(broyden)= 0.39815E-01
rms(prec ) = 0.59246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0546
2.1958 2.1958 1.2942 0.9865 0.6896 0.4665 0.3262 0.2825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25603.06422080
-Hartree energ DENC = -38661.46175467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.05217132
PAW double counting = 57762.43187375 -55505.42230504
entropy T*S EENTRO = -0.00724653
eigenvalues EBANDS = -2140.77205738
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.93733828 eV
energy without entropy = -656.93009175 energy(sigma->0) = -656.93492277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 3.7955: real time 11.0366
SETDIJ: cpu time 0.1251: real time 0.2170
EDDAV: cpu time 13.8600: real time 25.0905
DOS: cpu time 0.0087: real time 0.0089
CHARGE: cpu time 0.1465: real time 3.2825
MIXING: cpu time 0.0720: real time 0.0723
--------------------------------------------
LOOP: cpu time 18.0153: real time 39.7205
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1736589E-02 (-0.1621566E-02)
number of electron 519.9999950 magnetization
augmentation part -30.0877417 magnetization
Broyden mixing:
rms(total) = 0.26631E-01 rms(broyden)= 0.26627E-01
rms(prec ) = 0.37076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0977
2.4213 2.4213 1.3085 1.3085 0.8925 0.4858 0.4526 0.3094 0.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25603.06422080
-Hartree energ DENC = -38665.49754177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.94659860
PAW double counting = 57667.83665923 -55410.78353692
entropy T*S EENTRO = -0.01633142
eigenvalues EBANDS = -2136.87457513
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.93560169 eV
energy without entropy = -656.91927027 energy(sigma->0) = -656.93015789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 1.2223: real time 1.2699
SETDIJ: cpu time 0.0952: real time 0.0965