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 20:19:30
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 0.134 0.668- 8 2.33 33 2.36 16 2.38 1 2.40
5 0.063 0.000 0.537- 6 2.39 102 2.40 25 2.40 1 2.41
6 0.188 0.000 0.468- 37 2.31 26 2.35 2 2.35 5 2.39
7 0.063 0.000 0.271- 3 2.36 27 2.36
8 0.128 0.004 0.704- 104 2.32 4 2.33 28 2.34
9 0.065 0.375 0.604- 21 2.37 13 2.38 108 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 41 2.39 9 2.39
13 0.063 0.253 0.534- 1 2.34 14 2.36 110 2.36 9 2.38
14 0.188 0.250 0.468- 45 2.35 10 2.35 2 2.35 13 2.36
15 0.063 0.250 0.271- 3 2.36 11 2.36
16 0.229 0.249 0.738- 48 2.36 12 2.38 4 2.38
17 0.063 0.624 0.602- 21 2.36 29 2.37 116 2.37 20 2.37
18 0.188 0.625 0.403- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.063 0.625 0.337- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.192 0.623 0.665- 32 2.32 24 2.33 17 2.37 49 2.41
21 0.063 0.498 0.536- 17 2.36 9 2.37 22 2.39 118 2.39
22 0.188 0.500 0.468- 53 2.33 18 2.35 10 2.35 21 2.39
23 0.063 0.500 0.271- 11 2.36 19 2.36
24 0.258 0.496 0.701- 12 2.32 20 2.33 56 2.33
25 0.062 0.869 0.598- 29 2.33 124 2.36 28 2.36 5 2.40
26 0.188 0.875 0.403- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.063 0.875 0.337- 26 2.36 122 2.36 31 2.36 7 2.36
28 0.187 0.875 0.664- 8 2.34 32 2.34 25 2.36 57 2.37
29 0.062 0.746 0.533- 25 2.33 126 2.35 30 2.35 17 2.37
30 0.188 0.750 0.468- 29 2.35 26 2.35 18 2.35 61 2.36
31 0.063 0.750 0.271- 19 2.36 27 2.36
32 0.257 0.750 0.701- 20 2.32 64 2.33 28 2.34
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 0.337- 2 2.36 34 2.36 39 2.36 47 2.36
36 0.438 0.125 0.663- 40 2.35 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 2.38
39 0.313 0.000 0.271- 35 2.36 59 2.36
40 0.500 0.996 0.704- 60 2.34 72 2.34 36 2.35
41 0.313 0.374 0.595- 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 0.533- 41 2.35 14 2.35 46 2.36 33 2.38
46 0.438 0.250 0.468- 34 2.35 42 2.35 45 2.36 77 2.36
47 0.313 0.250 0.271- 35 2.36 43 2.36
48 0.374 0.253 0.702- 44 2.32 36 2.35 16 2.36
49 0.316 0.626 0.594- 61 2.34 53 2.34 52 2.35 20 2.41
50 0.438 0.625 0.403- 54 2.35 62 2.35 51 2.36 83 2.36
51 0.313 0.625 0.337- 18 2.36 50 2.36 55 2.36 63 2.36
52 0.430 0.624 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 0.271- 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 2.37 61 2.38
58 0.438 0.875 0.403- 38 2.35 62 2.35 59 2.36 91 2.36
59 0.313 0.875 0.337- 26 2.36 58 2.36 39 2.36 63 2.36
60 0.436 0.868 0.667- 40 2.34 57 2.36 64 2.37 89 2.40
61 0.313 0.754 0.533- 49 2.34 62 2.35 30 2.36 57 2.38
62 0.438 0.750 0.468- 61 2.35 58 2.35 50 2.35 93 2.37
63 0.313 0.750 0.271- 51 2.36 59 2.36
64 0.402 0.748 0.734- 32 2.33 60 2.37 52 2.39
65 0.564 0.131 0.598- 77 2.33 68 2.36 36 2.36 69 2.39
66 0.688 0.125 0.403- 70 2.35 78 2.35 67 2.36 99 2.36
67 0.563 0.125 0.337- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.683 0.116 0.668- 80 2.33 65 2.36 72 2.38 97 2.40
69 0.562 0.000 0.536- 38 2.38 70 2.39 65 2.39 89 2.40
70 0.688 0.000 0.468- 101 2.33 90 2.35 66 2.35 69 2.39
71 0.563 0.000 0.271- 67 2.36 91 2.36
72 0.645 0.001 0.739- 40 2.34 68 2.38 92 2.38
73 0.562 0.377 0.604- 85 2.37 77 2.38 44 2.38 76 2.38
74 0.688 0.375 0.403- 78 2.35 86 2.35 75 2.36 107 2.36
75 0.563 0.375 0.337- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.693 0.384 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 0.271- 67 2.36 75 2.36
80 0.741 0.249 0.701- 112 2.30 76 2.32 68 2.33
81 0.561 0.624 0.606- 85 2.38 93 2.38 84 2.39 52 2.39
82 0.688 0.625 0.403- 86 2.35 94 2.35 83 2.36 115 2.36
83 0.563 0.625 0.337- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.692 0.617 0.666- 96 2.33 113 2.37 81 2.39 88 2.40
85 0.562 0.501 0.537- 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 0.271- 75 2.36 83 2.36
88 0.724 0.500 0.739- 120 2.35 76 2.39 84 2.40
89 0.562 0.870 0.600- 93 2.34 92 2.36 60 2.40 69 2.40
90 0.688 0.875 0.403- 70 2.35 94 2.35 91 2.36 123 2.36
91 0.563 0.875 0.337- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.683 0.884 0.669- 96 2.33 89 2.36 72 2.38 121 2.40
93 0.563 0.746 0.535- 89 2.34 62 2.37 94 2.37 81 2.38
94 0.688 0.750 0.468- 82 2.35 90 2.35 125 2.36 93 2.37
95 0.563 0.750 0.271- 83 2.36 91 2.36
96 0.734 0.751 0.707- 128 2.29 84 2.33 92 2.33
97 0.813 0.119 0.603- 101 2.37 100 2.39 68 2.40 109 2.40
98 0.938 0.125 0.403- 102 2.35 110 2.35 3 2.36 99 2.36
99 0.813 0.125 0.337- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.941 0.120 0.669- 112 2.35 1 2.37 104 2.37 97 2.39
101 0.813 0.000 0.532- 102 2.33 70 2.33 97 2.37 121 2.38
102 0.938 0.000 0.468- 101 2.33 98 2.35 122 2.35 5 2.40
103 0.813 0.000 0.271- 99 2.36 123 2.36
104 0.982 0.001 0.733- 8 2.32 124 2.36 100 2.37
105 0.811 0.374 0.593- 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 0.933 0.370 0.664- 112 2.32 120 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 0.271- 99 2.36 107 2.36
112 0.889 0.246 0.720- 80 2.30 108 2.32 100 2.35
113 0.810 0.627 0.593- 125 2.34 117 2.34 84 2.37 116 2.39
114 0.938 0.625 0.403- 118 2.35 126 2.35 19 2.36 115 2.36
115 0.813 0.625 0.337- 82 2.36 114 2.36 119 2.36 127 2.36
116 0.933 0.626 0.663- 128 2.32 120 2.34 17 2.37 113 2.39
117 0.812 0.500 0.530- 86 2.32 118 2.32 105 2.34 113 2.34
118 0.938 0.500 0.468- 117 2.32 114 2.35 106 2.35 21 2.39
119 0.813 0.500 0.271- 107 2.36 115 2.36
120 0.867 0.498 0.700- 108 2.33 116 2.34 88 2.35
121 0.812 0.880 0.604- 101 2.38 124 2.40 92 2.40 125 2.40
122 0.938 0.875 0.403- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.813 0.875 0.337- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.942 0.883 0.668- 128 2.33 104 2.36 25 2.36 121 2.40
125 0.812 0.756 0.534- 113 2.34 94 2.36 126 2.36 121 2.40
126 0.938 0.750 0.468- 29 2.35 114 2.35 122 2.35 125 2.36
127 0.813 0.750 0.271- 115 2.36 123 2.36
128 0.883 0.754 0.708- 96 2.29 116 2.32 124 2.33
129 0.754 0.757 0.908- 132 1.48 133 1.49 130 1.50 131 1.51
130 0.782 0.663 0.909- 129 1.50
131 0.664 0.763 0.880- 129 1.51
132 0.817 0.809 0.870- 129 1.48
133 0.755 0.787 0.976- 129 1.49
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)
0.063635380 0.131087990 0.600822040
0.187541430 0.125099120 0.403133550
0.062541430 0.125099120 0.337339500
0.190692210 0.133577060 0.667668760
0.062632110 0.000473310 0.536713080
0.187541430 0.000099120 0.468166160
0.062541430 0.000099120 0.271496690
0.128022090 0.004378060 0.704121980
0.064619440 0.374766750 0.604463820
0.187541430 0.375099120 0.403133550
0.062541430 0.375099120 0.337339500
0.193738660 0.366148590 0.668356450
0.062681750 0.253477390 0.533829890
0.187541430 0.250099120 0.468166160
0.062541430 0.250099120 0.271496690
0.229155160 0.249145050 0.738427500
0.063028350 0.623675070 0.601934680
0.187541430 0.625099120 0.403133550
0.062541430 0.625099120 0.337339500
0.192067330 0.622856490 0.664611120
0.062870400 0.498477200 0.536391970
0.187541430 0.500099120 0.468166160
0.062541430 0.500099120 0.271496690
0.257559920 0.495585240 0.701212350
0.062202580 0.868564240 0.598449540
0.187541430 0.875099120 0.403133550
0.062541430 0.875099120 0.337339500
0.187406010 0.875233200 0.664135230
0.062402630 0.745823030 0.532926360
0.187541430 0.750099120 0.468166160
0.062541430 0.750099120 0.271496690
0.257421960 0.749698720 0.701396370
0.311522200 0.119593580 0.598713220
0.437541430 0.125099120 0.403133550
0.312541430 0.125099120 0.337339500
0.438451540 0.124665850 0.663109650
0.312386100 0.000881110 0.530213990
0.437541430 0.000099120 0.468166160
0.312541430 0.000099120 0.271496690
0.499718770 0.996493160 0.704431390
0.312695380 0.374278810 0.594702450
0.437541430 0.375099120 0.403133550
0.312541430 0.375099120 0.337339500
0.432969660 0.383894430 0.666866270
0.312147940 0.246342570 0.533285140
0.437541430 0.250099120 0.468166160
0.312541430 0.250099120 0.271496690
0.374421720 0.252846900 0.702135750
0.316052470 0.626225410 0.593734440
0.437541430 0.625099120 0.403133550
0.312541430 0.625099120 0.337339500
0.430190190 0.623646840 0.668623300
0.312754840 0.499983800 0.530845690
0.437541430 0.500099120 0.468166160
0.312541430 0.500099120 0.271496690
0.401450280 0.501868860 0.736846280
0.313703700 0.881405850 0.598694770
0.437541430 0.875099120 0.403133550
0.312541430 0.875099120 0.337339500
0.435567160 0.868056290 0.666871580
0.312850590 0.754341310 0.533221000
0.437541430 0.750099120 0.468166160
0.312541430 0.750099120 0.271496690
0.402127520 0.748087450 0.734155550
0.563895620 0.131372930 0.597748980
0.687541430 0.125099120 0.403133550
0.562541430 0.125099120 0.337339500
0.683218250 0.116211930 0.667926170
0.562434720 0.000265570 0.536046610
0.687541430 0.000099120 0.468166160
0.562541430 0.000099120 0.271496690
0.644877820 0.000755090 0.738704370
0.562450630 0.377290570 0.604099300
0.687541430 0.375099120 0.403133550
0.562541430 0.375099120 0.337339500
0.692790510 0.383765220 0.665916470
0.562820380 0.255569140 0.533734380
0.687541430 0.250099120 0.468166160
0.562541430 0.250099120 0.271496690
0.741108770 0.248663010 0.701046400
0.560574840 0.624203760 0.605712930
0.687541430 0.625099120 0.403133550
0.562541430 0.625099120 0.337339500
0.692239920 0.616641380 0.666126360
0.562056160 0.501296850 0.536540420
0.687541430 0.500099120 0.468166160
0.562541430 0.500099120 0.271496690
0.723614190 0.499912410 0.739063410
0.561953380 0.870116440 0.599627670
0.687541430 0.875099120 0.403133550
0.562541430 0.875099120 0.337339500
0.683187980 0.884346400 0.668650220
0.562520020 0.745671860 0.534554370
0.687541430 0.750099120 0.468166160
0.562541430 0.750099120 0.271496690
0.733731300 0.751208880 0.707160870
0.812680250 0.119216290 0.603451190
0.937541430 0.125099120 0.403133550
0.812541430 0.125099120 0.337339500
0.940629980 0.120303060 0.668536640
0.812838290 0.000129600 0.531522650
0.937541430 0.000099120 0.468166160
0.812541430 0.000099120 0.271496690
0.982239830 0.000896300 0.733267470
0.811019740 0.374109690 0.593197910
0.937541430 0.375099120 0.403133550
0.812541430 0.375099120 0.337339500
0.933137730 0.369877680 0.664495040
0.812819470 0.244140710 0.534033930
0.937541430 0.250099120 0.468166160
0.812541430 0.250099120 0.271496690
0.888841790 0.246241550 0.719847610
0.809882140 0.626796970 0.593211700
0.937541430 0.625099120 0.403133550
0.812541430 0.625099120 0.337339500
0.933098730 0.625558460 0.663378410
0.812392580 0.500350380 0.530444450
0.937541430 0.500099120 0.468166160
0.812541430 0.500099120 0.271496690
0.866762960 0.497816110 0.699561970
0.812171180 0.880349210 0.603804570
0.937541430 0.875099120 0.403133550
0.812541430 0.875099120 0.337339500
0.941865200 0.882588320 0.667854550
0.812429250 0.756164670 0.533896810
0.937541430 0.750099120 0.468166160
0.812541430 0.750099120 0.271496690
0.882592200 0.754031520 0.707954170
0.754489280 0.756717910 0.908150650
0.782338340 0.663067530 0.908860190
0.664326870 0.763214460 0.880064690
0.816518020 0.808804510 0.869511360
0.754624330 0.787008990 0.976031420
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
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42 42
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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
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103 103
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105 105
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112 112
113 113
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119 119
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125 125
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128 128
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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)
0.06363538 0.13108799 0.60082204
0.18754143 0.12509912 0.40313355
0.06254143 0.12509912 0.33733950
0.19069221 0.13357706 0.66766876
0.06263211 0.00047331 0.53671308
0.18754143 0.00009912 0.46816616
0.06254143 0.00009912 0.27149669
0.12802209 0.00437806 0.70412198
0.06461944 0.37476675 0.60446382
0.18754143 0.37509912 0.40313355
0.06254143 0.37509912 0.33733950
0.19373866 0.36614859 0.66835645
0.06268175 0.25347739 0.53382989
0.18754143 0.25009912 0.46816616
0.06254143 0.25009912 0.27149669
0.22915516 0.24914505 0.73842750
0.06302835 0.62367507 0.60193468
0.18754143 0.62509912 0.40313355
0.06254143 0.62509912 0.33733950
0.19206733 0.62285649 0.66461112
0.06287040 0.49847720 0.53639197
0.18754143 0.50009912 0.46816616
0.06254143 0.50009912 0.27149669
0.25755992 0.49558524 0.70121235
0.06220258 0.86856424 0.59844954
0.18754143 0.87509912 0.40313355
0.06254143 0.87509912 0.33733950
0.18740601 0.87523320 0.66413523
0.06240263 0.74582303 0.53292636
0.18754143 0.75009912 0.46816616
0.06254143 0.75009912 0.27149669
0.25742196 0.74969872 0.70139637
0.31152220 0.11959358 0.59871322
0.43754143 0.12509912 0.40313355
0.31254143 0.12509912 0.33733950
0.43845154 0.12466585 0.66310965
0.31238610 0.00088111 0.53021399
0.43754143 0.00009912 0.46816616
0.31254143 0.00009912 0.27149669
0.49971877 0.99649316 0.70443139
0.31269538 0.37427881 0.59470245
0.43754143 0.37509912 0.40313355
0.31254143 0.37509912 0.33733950
0.43296966 0.38389443 0.66686627
0.31214794 0.24634257 0.53328514
0.43754143 0.25009912 0.46816616
0.31254143 0.25009912 0.27149669
0.37442172 0.25284690 0.70213575
0.31605247 0.62622541 0.59373444
0.43754143 0.62509912 0.40313355
0.31254143 0.62509912 0.33733950
0.43019019 0.62364684 0.66862330
0.31275484 0.49998380 0.53084569
0.43754143 0.50009912 0.46816616
0.31254143 0.50009912 0.27149669
0.40145028 0.50186886 0.73684628
0.31370370 0.88140585 0.59869477
0.43754143 0.87509912 0.40313355
0.31254143 0.87509912 0.33733950
0.43556716 0.86805629 0.66687158
0.31285059 0.75434131 0.53322100
0.43754143 0.75009912 0.46816616
0.31254143 0.75009912 0.27149669
0.40212752 0.74808745 0.73415555
0.56389562 0.13137293 0.59774898
0.68754143 0.12509912 0.40313355
0.56254143 0.12509912 0.33733950
0.68321825 0.11621193 0.66792617
0.56243472 0.00026557 0.53604661
0.68754143 0.00009912 0.46816616
0.56254143 0.00009912 0.27149669
0.64487782 0.00075509 0.73870437
0.56245063 0.37729057 0.60409930
0.68754143 0.37509912 0.40313355
0.56254143 0.37509912 0.33733950
0.69279051 0.38376522 0.66591647
0.56282038 0.25556914 0.53373438
0.68754143 0.25009912 0.46816616
0.56254143 0.25009912 0.27149669
0.74110877 0.24866301 0.70104640
0.56057484 0.62420376 0.60571293
0.68754143 0.62509912 0.40313355
0.56254143 0.62509912 0.33733950
0.69223992 0.61664138 0.66612636
0.56205616 0.50129685 0.53654042
0.68754143 0.50009912 0.46816616
0.56254143 0.50009912 0.27149669
0.72361419 0.49991241 0.73906341
0.56195338 0.87011644 0.59962767
0.68754143 0.87509912 0.40313355
0.56254143 0.87509912 0.33733950
0.68318798 0.88434640 0.66865022
0.56252002 0.74567186 0.53455437
0.68754143 0.75009912 0.46816616
0.56254143 0.75009912 0.27149669
0.73373130 0.75120888 0.70716087
0.81268025 0.11921629 0.60345119
0.93754143 0.12509912 0.40313355
0.81254143 0.12509912 0.33733950
0.94062998 0.12030306 0.66853664
0.81283829 0.00012960 0.53152265
0.93754143 0.00009912 0.46816616
0.81254143 0.00009912 0.27149669
0.98223983 0.00089630 0.73326747
0.81101974 0.37410969 0.59319791
0.93754143 0.37509912 0.40313355
0.81254143 0.37509912 0.33733950
0.93313773 0.36987768 0.66449504
0.81281947 0.24414071 0.53403393
0.93754143 0.25009912 0.46816616
0.81254143 0.25009912 0.27149669
0.88884179 0.24624155 0.71984761
0.80988214 0.62679697 0.59321170
0.93754143 0.62509912 0.40313355
0.81254143 0.62509912 0.33733950
0.93309873 0.62555846 0.66337841
0.81239258 0.50035038 0.53044445
0.93754143 0.50009912 0.46816616
0.81254143 0.50009912 0.27149669
0.86676296 0.49781611 0.69956197
0.81217118 0.88034921 0.60380457
0.93754143 0.87509912 0.40313355
0.81254143 0.87509912 0.33733950
0.94186520 0.88258832 0.66785455
0.81242925 0.75616467 0.53389681
0.93754143 0.75009912 0.46816616
0.81254143 0.75009912 0.27149669
0.88259220 0.75403152 0.70795417
0.75448928 0.75671791 0.90815065
0.78233834 0.66306753 0.90886019
0.66432687 0.76321446 0.88006469
0.81651802 0.80880451 0.86951136
0.75462433 0.78700899 0.97603142
position of ions in cartesian coordinates (Angst):
0.97750816 2.01365310 12.53430133
2.88083891 1.92165759 8.41013987
0.96070391 1.92165759 7.03754966
2.92923829 2.05188790 13.92885226
0.96209685 0.00727055 11.19686534
2.88083891 0.00152259 9.76684498
0.96070391 0.00152259 5.66394223
1.96655757 0.06725173 14.68933642
0.99262439 5.75682203 12.61027586
2.88083891 5.76192759 8.41013987
0.96070391 5.76192759 7.03754966
2.97603506 5.62443778 13.94319879
0.96285938 3.89368647 11.13671646
2.88083891 3.84179259 9.76684498
0.96070391 3.84179259 5.66394223
3.52007075 3.82713704 15.40501543
0.96818353 9.58032264 12.55751314
2.88083891 9.60219759 8.41013987
0.96070391 9.60219759 7.03754966
2.95036162 9.56774837 13.86506402
0.96575724 7.65714815 11.19016637
2.88083891 7.68206259 9.76684498
0.96070391 7.68206259 5.66394223
3.95639854 7.61272452 14.62863595
0.95549881 13.34208478 12.48480643
2.88083891 13.44246759 8.41013987
0.96070391 13.44246759 7.03754966
2.87875871 13.44452720 13.85513604
0.95857179 11.45664723 11.11786709
2.88083891 11.52233259 9.76684498
0.96070391 11.52233259 5.66394223
3.95427932 11.51618201 14.63247496
4.78531744 1.83708655 12.49030730
6.72110891 1.92165759 8.41013987
4.80097391 1.92165759 7.03754966
6.73508918 1.91500210 13.83374047
4.79858787 0.01353480 11.06128184
6.72110891 0.00152259 9.76684498
4.80097391 0.00152259 5.66394223
7.67622000 15.30721115 14.69579130
4.80333875 5.74932674 12.40663494
6.72110891 5.76192759 8.41013987
4.80097391 5.76192759 7.03754966
6.65088158 5.89703305 13.91211078
4.79492948 3.78408793 11.12535193
6.72110891 3.84179259 9.76684498
4.80097391 3.84179259 5.66394223
5.75152199 3.88400146 14.64789985
4.85490728 9.61949862 12.38644039
6.72110891 9.60219759 8.41013987
4.80097391 9.60219759 7.03754966
6.60818592 9.57988900 13.94876579
4.80425212 7.68029115 11.07446032
6.72110891 7.68206259 9.76684498
4.80097391 7.68206259 5.66394223
6.16670987 7.70924771 15.37202815
4.81882763 13.53934577 12.48992240
6.72110891 13.44246759 8.41013987
4.80097391 13.44246759 7.03754966
6.69078199 13.33428212 13.91222155
4.80572294 11.58749721 11.12401384
6.72110891 11.52233259 9.76684498
4.80097391 11.52233259 5.66394223
6.17711300 11.49143117 15.31589435
8.66204573 2.01803009 12.47019140
10.56137891 1.92165759 8.41013987
8.64124391 1.92165759 7.03754966
10.49497020 1.78514075 13.93422232
8.63960473 0.00407944 11.18296149
10.56137891 0.00152259 9.76684498
8.64124391 0.00152259 5.66394223
9.90601978 0.01159900 15.41079147
8.63984912 5.79559063 12.60267127
10.56137891 5.76192759 8.41013987
8.64124391 5.76192759 7.03754966
10.64201045 5.89504825 13.89229612
8.64552888 3.92581801 11.13472394
10.56137891 3.84179259 9.76684498
8.64124391 3.84179259 5.66394223
11.38423110 3.81973239 14.62517391
8.61103496 9.58844389 12.63633469
10.56137891 9.60219759 8.41013987
8.64124391 9.60219759 7.03754966
10.63355279 9.47227757 13.89667483
8.63378964 7.70046102 11.19326332
10.56137891 7.68206259 9.76684498
8.64124391 7.68206259 5.66394223
11.11549546 7.67919452 15.41828173
8.63221083 13.36592824 12.50938448
10.56137891 13.44246759 8.41013987
8.64124391 13.44246759 7.03754966
10.49450522 13.58451580 13.94932740
8.64091503 11.45432510 11.15183050
10.56137891 11.52233259 9.76684498
8.64124391 11.52233259 5.66394223
11.27090520 11.53937970 14.75273350
12.48364633 1.83129097 12.58915045
14.40164891 1.92165759 8.41013987
12.48151391 1.92165759 7.03754966
14.44909237 1.84798493 13.94695790
12.48607400 0.00199080 11.08858300
14.40164891 0.00152259 9.76684498
12.48151391 0.00152259 5.66394223
15.08826461 0.01376814 15.29736730
12.45813911 5.74672888 12.37524734
14.40164891 5.76192759 8.41013987
12.48151391 5.76192759 7.03754966
14.33400332 5.68172063 13.86264236
12.48578490 3.75026498 11.14097312
14.40164891 3.84179259 9.76684498
12.48151391 3.84179259 5.66394223
13.65356984 3.78253615 15.01740325
12.44066434 9.62827840 12.37553503
14.40164891 9.60219759 8.41013987
12.48151391 9.60219759 7.03754966
14.33340424 9.60925355 13.83934732
12.47922741 7.68592222 11.06608968
14.40164891 7.68206259 9.76684498
12.48151391 7.68206259 5.66394223
13.31441517 7.64699309 14.59420585
12.47582647 13.52311464 12.59652263
14.40164891 13.44246759 8.41013987
12.48151391 13.44246759 7.03754966
14.46806669 13.55750979 13.93272819
12.47979070 11.61550599 11.13811254
14.40164891 11.52233259 9.76684498
12.48151391 11.52233259 5.66394223
13.55756939 11.58273850 14.76928326
11.58977019 11.62400435 18.94576621
12.01756183 10.18543337 18.96056857
10.20477820 11.72379838 18.35983916
12.54259863 12.42411078 18.13967643
11.59184470 12.08930806 20.36188940
--------------------------------------------------------------------------------------------------------
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 170281. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12470. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
INWAV: cpu time 0.0006: real time 0.0006
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 1591
Maximum index for augmentation-charges 517 (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 0.1021: real time 0.1025
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 2.6637: real time 2.6698
SETDIJ: cpu time 0.0799: real time 0.0798
EDDAV: cpu time 11.4685: real time 11.7391
DOS: cpu time 0.0007: real time 0.0007
--------------------------------------------
LOOP: cpu time 14.2159: real time 14.4926
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1528994E+04 (-0.1224738E+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 = 25602.79713916
-Hartree energ DENC = -38165.60382891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.38365439
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.00064353
eigenvalues EBANDS = -423.59448001
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1528.99447872 eV
energy without entropy = 1528.99512225 energy(sigma->0) = 1528.99469323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 12.7446: real time 13.0874
DOS: cpu time 0.0011: real time 0.0071
--------------------------------------------
LOOP: cpu time 12.7464: real time 13.0952
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2024329E+04 (-0.1941886E+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 = 25602.79713916
-Hartree energ DENC = -38165.60382891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.38365439
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.00576833
eigenvalues EBANDS = -2447.92941078
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.33404020 eV
energy without entropy = -495.33980853 energy(sigma->0) = -495.33596297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 12.1404: real time 13.3309
DOS: cpu time 0.0561: real time 0.0561
--------------------------------------------
LOOP: cpu time 12.1971: real time 13.3876
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1705811E+03 (-0.1657099E+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 = 25602.79713916
-Hartree energ DENC = -38165.60382891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.38365439
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.12186474
eigenvalues EBANDS = -2618.38285435
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -665.91511684 eV
energy without entropy = -665.79325210 energy(sigma->0) = -665.87449526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 14.6799: real time 15.2969
DOS: cpu time 0.0039: real time 0.0039
--------------------------------------------
LOOP: cpu time 14.6915: real time 15.3085
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.8387903E+01 (-0.8328871E+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 = 25602.79713916
-Hartree energ DENC = -38165.60382891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.38365439
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.14135364
eigenvalues EBANDS = -2626.75126829
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.30301967 eV
energy without entropy = -674.16166603 energy(sigma->0) = -674.25590179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 13.3425: real time 13.9750
DOS: cpu time 0.0017: real time 0.0017
CHARGE: cpu time 0.4031: real time 0.6785
MIXING: cpu time 0.0512: real time 0.1096
--------------------------------------------
LOOP: cpu time 13.8014: real time 14.7676
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2075104E+00 (-0.2068904E+00)
number of electron 519.9999986 magnetization
augmentation part -30.8561432 magnetization
Broyden mixing:
rms(total) = 0.41027E+01 rms(broyden)= 0.41025E+01
rms(prec ) = 0.42872E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25602.79713916
-Hartree energ DENC = -38165.60382891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.38365439
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.14310408
eigenvalues EBANDS = -2626.95702819
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.51053002 eV
energy without entropy = -674.36742594 energy(sigma->0) = -674.46282866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 2.1602: real time 2.1824
SETDIJ: cpu time 0.0525: real time 0.0525
EDDAV: cpu time 11.9070: real time 12.9639
DOS: cpu time 0.0009: real time 0.0033
CHARGE: cpu time 0.3573: real time 0.7867
MIXING: cpu time 0.0439: real time 0.0438
--------------------------------------------
LOOP: cpu time 14.5242: real time 16.0350
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1353633E+02 (-0.2023842E+01)
number of electron 519.9999990 magnetization
augmentation part -30.4708313 magnetization
Broyden mixing:
rms(total) = 0.24424E+01 rms(broyden)= 0.24424E+01
rms(prec ) = 0.25162E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3327
2.3327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25602.79713916
-Hartree energ DENC = -38416.99135741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1199.96726527
PAW double counting = 25089.32948991 -22826.10156546
entropy T*S EENTRO = -0.08791794
eigenvalues EBANDS = -2370.23482518
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -660.97420008 eV
energy without entropy = -660.88628214 energy(sigma->0) = -660.94489410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 1.1159: real time 1.1349
SETDIJ: cpu time 0.0459: real time 0.0459
EDDAV: cpu time 12.0790: real time 12.9779
DOS: cpu time 0.0105: real time 0.0106
CHARGE: cpu time 0.4051: real time 0.7420
MIXING: cpu time 0.0616: real time 0.0615
--------------------------------------------
LOOP: cpu time 13.7203: real time 14.9749
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.3649102E+01 (-0.1803968E+01)
number of electron 519.9999984 magnetization
augmentation part -30.0516224 magnetization
Broyden mixing:
rms(total) = 0.52674E+00 rms(broyden)= 0.52668E+00
rms(prec ) = 0.61821E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5944
0.7443 2.4445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25602.79713916
-Hartree energ DENC = -38617.15577556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1178.53446869
PAW double counting = 53029.46172988 -50773.33767501
entropy T*S EENTRO = 0.09399034
eigenvalues EBANDS = -2180.93213990
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.32509766 eV
energy without entropy = -657.41908800 energy(sigma->0) = -657.35642778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.8688: real time 0.8714
SETDIJ: cpu time 0.0449: real time 0.0452
EDDAV: cpu time 13.6121: real time 13.7828
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.2898: real time 0.3167
MIXING: cpu time 0.0545: real time 0.0543
--------------------------------------------
LOOP: cpu time 14.8753: real time 15.0759
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1312222E+00 (-0.4150658E+00)
number of electron 519.9999984 magnetization
augmentation part -30.0565033 magnetization
Broyden mixing:
rms(total) = 0.36943E+00 rms(broyden)= 0.36935E+00
rms(prec ) = 0.56349E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2590
2.4567 0.6601 0.6601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25602.79713916
-Hartree energ DENC = -38633.39619203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.01274096
PAW double counting = 57187.70569898 -54931.65740968
entropy T*S EENTRO = -0.01242920
eigenvalues EBANDS = -2167.16248824
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.45631985 eV
energy without entropy = -657.44389065 energy(sigma->0) = -657.45217678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 1.3322: real time 1.3360
SETDIJ: cpu time 0.0485: real time 0.0485
EDDAV: cpu time 12.7911: real time 13.1844
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.2026: real time 0.3272
MIXING: cpu time 0.0793: real time 0.0797
--------------------------------------------
LOOP: cpu time 14.4595: real time 14.9815
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.2898049E+00 (-0.2287438E+00)
number of electron 519.9999982 magnetization
augmentation part -30.0644469 magnetization
Broyden mixing:
rms(total) = 0.23330E+00 rms(broyden)= 0.23323E+00
rms(prec ) = 0.31624E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1750
2.4454 0.9577 0.9577 0.3392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25602.79713916
-Hartree energ DENC = -38638.55038803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.59650584
PAW double counting = 57894.92187847 -55638.67078133
entropy T*S EENTRO = 0.03413452
eigenvalues EBANDS = -2162.38409404
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.16651497 eV
energy without entropy = -657.20064949 energy(sigma->0) = -657.17789314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 1.5379: real time 1.5476
SETDIJ: cpu time 0.0468: real time 0.0468
EDDAV: cpu time 12.8795: real time 13.2109
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.3110: real time 0.5793
MIXING: cpu time 0.0992: real time 0.0993
--------------------------------------------
LOOP: cpu time 14.8816: real time 15.4911
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.5074796E-01 (-0.8214216E-01)
number of electron 519.9999982 magnetization
augmentation part -30.0760572 magnetization
Broyden mixing:
rms(total) = 0.15169E+00 rms(broyden)= 0.15166E+00
rms(prec ) = 0.19505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1435
2.3959 1.2429 1.2429 0.5360 0.2999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25602.79713916
-Hartree energ DENC = -38642.88606080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.41395973
PAW double counting = 58076.64305952 -55820.11284533
entropy T*S EENTRO = 0.03508502
eigenvalues EBANDS = -2158.46028697
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11576701 eV
energy without entropy = -657.15085203 energy(sigma->0) = -657.12746201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 1.1654: real time 1.1663
SETDIJ: cpu time 0.0521: real time 0.0521
EDDAV: cpu time 12.0491: real time 12.8068
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.2337: real time 0.3562
MIXING: cpu time 0.0899: real time 0.0900
--------------------------------------------
LOOP: cpu time 13.5926: real time 14.4737
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.1857863E-01 (-0.2487390E-01)
number of electron 519.9999983 magnetization
augmentation part -30.0863666 magnetization
Broyden mixing:
rms(total) = 0.84901E-01 rms(broyden)= 0.84886E-01
rms(prec ) = 0.11995E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1079
2.3199 1.4017 1.4017 0.7876 0.4305 0.3060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25602.79713916
-Hartree energ DENC = -38649.24775159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.28976124
PAW double counting = 58001.30523073 -55744.48389971
entropy T*S EENTRO = -0.01040996
eigenvalues EBANDS = -2152.44983788
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.09718838 eV
energy without entropy = -657.08677842 energy(sigma->0) = -657.09371839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 1.1862: real time 1.1854
SETDIJ: cpu time 0.0804: real time 0.0804
EDDAV: cpu time 12.3152: real time 12.6366
DOS: cpu time 0.0252: real time 0.0252
CHARGE: cpu time 0.1330: real time 0.3207
MIXING: cpu time 0.0262: real time 0.0262
--------------------------------------------
LOOP: cpu time 13.7713: real time 14.2804
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.9922189E-03 (-0.1213815E-01)
number of electron 519.9999983 magnetization
augmentation part -30.0902177 magnetization
Broyden mixing:
rms(total) = 0.68342E-01 rms(broyden)= 0.68327E-01
rms(prec ) = 0.10330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0638
2.0229 2.0229 1.3395 0.9357 0.4877 0.3058 0.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25602.79713916
-Hartree energ DENC = -38655.05963935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.20473706
PAW double counting = 57875.54710467 -55618.60070958
entropy T*S EENTRO = 0.01066275
eigenvalues EBANDS = -2146.87010330
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.09818060 eV
energy without entropy = -657.10884335 energy(sigma->0) = -657.10173485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 1.2060: real time 1.2076
SETDIJ: cpu time 0.0531: real time 0.0531
EDDAV: cpu time 11.9354: real time 12.4400
DOS: cpu time 0.0016: real time 0.0016
CHARGE: cpu time 0.2091: real time 0.2464
MIXING: cpu time 0.0350: real time 0.0352
--------------------------------------------
LOOP: cpu time 13.4411: real time 13.9848
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.5480714E-02 (-0.5732882E-02)
number of electron 519.9999983 magnetization
augmentation part -30.0938013 magnetization
Broyden mixing:
rms(total) = 0.39845E-01 rms(broyden)= 0.39836E-01
rms(prec ) = 0.56427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0567
2.1986 2.1986 1.3124 0.9658 0.7079 0.4662 0.3225 0.2819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25602.79713916
-Hartree energ DENC = -38660.59407103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.10345860
PAW double counting = 57717.22405100 -55460.18402047
entropy T*S EENTRO = 0.00995159
eigenvalues EBANDS = -2141.52439365
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.09269988 eV
energy without entropy = -657.10265148 energy(sigma->0) = -657.09601708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 1.0649: real time 1.0688
SETDIJ: cpu time 0.0662: real time 0.0662
EDDAV: cpu time 12.0360: real time 12.5748
DOS: cpu time 0.0118: real time 0.0118
CHARGE: cpu time 0.1696: real time 0.2053
MIXING: cpu time 0.0376: real time 0.0377
--------------------------------------------
LOOP: cpu time 13.3871: real time 13.9656
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1252771E-02 (-0.1681983E-02)
number of electron 519.9999983 magnetization
augmentation part -30.0956416 magnetization
Broyden mixing:
rms(total) = 0.27110E-01 rms(broyden)= 0.27107E-01
rms(prec ) = 0.37085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1150
2.4770 2.4770 1.3258 1.3258 0.9075 0.4657 0.4657 0.3088 0.2817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25602.79713916
-Hartree energ DENC = -38664.80165105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.99702334
PAW double counting = 57604.49860829 -55347.41001051
entropy T*S EENTRO = 0.00069191
eigenvalues EBANDS = -2137.46130369
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.09144711 eV
energy without entropy = -657.09213902 energy(sigma->0) = -657.09167775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 1.1774: real time 1.1777
SETDIJ: cpu time 0.0531: real time 0.0532
EDDAV: cpu time 11.4649: real time 11.6919
DOS: cpu time 0.0147: real time 0.0147
CHARGE: cpu time 0.1845: real time 0.2729
MIXING: cpu time 0.0287: real time 0.0288
--------------------------------------------
LOOP: cpu time 12.9243: real time 13.2402
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2009684E-03 (-0.8638169E-03)
number of electron 519.9999983 magnetization
augmentation part -30.0956708 magnetization
Broyden mixing:
rms(total) = 0.15613E-01 rms(broyden)= 0.15612E-01
rms(prec ) = 0.24114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1423
2.6784 2.6784 1.4413 1.4413 0.9896 0.6826 0.5047 0.4176 0.3063 0.2833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25602.79713916
-Hartree energ DENC = -38671.82193030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.81529532
PAW double counting = 57457.07206611 -55199.94261636
entropy T*S EENTRO = 0.00534909
eigenvalues EBANDS = -2130.66846258
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.09164808 eV
energy without entropy = -657.09699718 energy(sigma->0) = -657.09343111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.8204: real time 0.8223
SETDIJ: cpu time 0.0578: real time 0.0580
EDDAV: cpu time 11.3250: real time 11.9375
DOS: cpu time 0.0007: real time 0.0018
CHARGE: cpu time 0.2057: real time 0.2973
MIXING: cpu time 0.0764: real time 0.0764
--------------------------------------------
LOOP: cpu time 12.4875: real time 13.1947
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3701711E-03 (-0.5098244E-03)
number of electron 519.9999983 magnetization
augmentation part -30.0950670 magnetization
Broyden mixing:
rms(total) = 0.10512E-01 rms(broyden)= 0.10510E-01
rms(prec ) = 0.17175E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1489
2.9464 2.7063 1.5735 1.5735 0.9411 0.9411 0.5075 0.4649 0.3942 0.3072
0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25602.79713916
-Hartree energ DENC = -38676.36420266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.69940055
PAW double counting = 57393.17110866 -55136.03397694
entropy T*S EENTRO = 0.00453514
eigenvalues EBANDS = -2126.24932319
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.09201825 eV
energy without entropy = -657.09655339 energy(sigma->0) = -657.09352997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.7403: real time 0.7406
SETDIJ: cpu time 0.0442: real time 0.0442
EDDAV: cpu time 11.7943: real time 12.3133
DOS: cpu time 0.0610: real time 0.0610
CHARGE: cpu time 0.1659: real time 0.2429
MIXING: cpu time 0.0365: real time 0.0366
--------------------------------------------
LOOP: cpu time 12.8432: real time 13.4396
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.9937632E-03 (-0.1786193E-03)
number of electron 519.9999983 magnetization
augmentation part -30.0941415 magnetization
Broyden mixing:
rms(total) = 0.66576E-02 rms(broyden)= 0.66567E-02
rms(prec ) = 0.11138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1516
3.4034 2.5623 1.7730 1.4999 0.9789 0.9789 0.6674 0.5265 0.2825 0.3072
0.4521 0.3870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25602.79713916
-Hartree energ DENC = -38680.26259186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.61606323
PAW double counting = 57351.95699383 -55094.82448669
entropy T*S EENTRO = 0.00261191
eigenvalues EBANDS = -2122.42871725
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.09301202 eV
energy without entropy = -657.09562392 energy(sigma->0) = -657.09388265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.6698: real time 0.6705
SETDIJ: cpu time 0.0445: real time 0.0446
EDDAV: cpu time 11.6633: real time 12.2070
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1279: real time 0.2723
MIXING: cpu time 0.0285: real time 0.0468
--------------------------------------------
LOOP: cpu time 12.5358: real time 13.2430
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1039762E-02 (-0.6666749E-04)
number of electron 519.9999983 magnetization
augmentation part -30.0935123 magnetization
Broyden mixing:
rms(total) = 0.46272E-02 rms(broyden)= 0.46266E-02
rms(prec ) = 0.85334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1825
3.8144 2.5018 1.9810 1.3852 1.2196 1.2196 0.8172 0.5477 0.2824 0.3073
0.4572 0.4572 0.3821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25602.79713916
-Hartree energ DENC = -38682.63187515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.58173078
PAW double counting = 57318.88497683 -55061.75188663
entropy T*S EENTRO = 0.00510959
eigenvalues EBANDS = -2120.09788691
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.09405178 eV
energy without entropy = -657.09916137 energy(sigma->0) = -657.09575498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.5735: real time 0.6853
SETDIJ: cpu time 0.0461: real time 0.0461
EDDAV: cpu time 10.9611: real time 11.3034
DOS: cpu time 0.0157: real time 0.0157
CHARGE: cpu time 0.1779: real time 0.3210
MIXING: cpu time 0.0873: real time 0.0875
--------------------------------------------
LOOP: cpu time 11.8628: real time 12.4602
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1579844E-02 (-0.4086371E-04)
number of electron 519.9999983 magnetization
augmentation part -30.0930229 magnetization
Broyden mixing:
rms(total) = 0.36890E-02 rms(broyden)= 0.36888E-02
rms(prec ) = 0.59258E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1753
3.7834 2.3908 2.1958 1.5862 1.2528 1.2528 0.8039 0.8039 0.5372 0.2824
0.3073 0.4467 0.4331 0.3772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25602.79713916
-Hartree energ DENC = -38685.11248554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.55397705
PAW double counting = 57294.63320565 -55037.49798369
entropy T*S EENTRO = 0.00346999
eigenvalues EBANDS = -2117.64710226
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.09563162 eV
energy without entropy = -657.09910162 energy(sigma->0) = -657.09678829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.6446: real time 0.6453
SETDIJ: cpu time 0.0440: real time 0.0440
EDDAV: cpu time 11.4448: real time 11.7450
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.2211: real time 0.3079
MIXING: cpu time 0.0713: real time 0.0713
--------------------------------------------
LOOP: cpu time 12.4275: real time 12.8151
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1234685E-02 (-0.1340702E-04)
number of electron 519.9999983 magnetization
augmentation part -30.0928197 magnetization
Broyden mixing:
rms(total) = 0.25187E-02 rms(broyden)= 0.25185E-02
rms(prec ) = 0.43922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1867
3.8792 2.4491 2.4491 1.7147 1.3702 1.0758 1.0758 0.8412 0.5432 0.5432
0.2824 0.3073 0.4479 0.4479 0.3738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25602.79713916
-Hartree energ DENC = -38686.16902462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.55094835
PAW double counting = 57309.26702013 -55052.13235330
entropy T*S EENTRO = 0.00393212
eigenvalues EBANDS = -2116.59473356
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.09686631 eV
energy without entropy = -657.10079843 energy(sigma->0) = -657.09817701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.8328: real time 0.8336
SETDIJ: cpu time 0.0590: real time 0.0591
EDDAV: cpu time 10.1038: real time 10.4400
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1072: real time 0.2363
MIXING: cpu time 0.0368: real time 0.0794
--------------------------------------------
LOOP: cpu time 11.1416: real time 11.6502
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1433341E-02 (-0.1075212E-04)
number of electron 519.9999983 magnetization
augmentation part -30.0927490 magnetization
Broyden mixing:
rms(total) = 0.18000E-02 rms(broyden)= 0.17998E-02
rms(prec ) = 0.31057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2590
4.6504 2.5930 2.5930 1.6674 1.6674 1.2000 1.2000 0.8541 0.8541 0.5487
0.2824 0.3073 0.4696 0.4499 0.4316 0.3753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25602.79713916
-Hartree energ DENC = -38687.36614757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.55125022
PAW double counting = 57319.41472945 -55062.27983163
entropy T*S EENTRO = 0.00372904
eigenvalues EBANDS = -2115.39876998
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.09829965 eV
energy without entropy = -657.10202869 energy(sigma->0) = -657.09954266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.6134: real time 0.6794
SETDIJ: cpu time 0.0439: real time 0.0440
EDDAV: cpu time 9.2037: real time 9.3678
DOS: cpu time 0.0011: real time 0.0013
CHARGE: cpu time 0.1254: real time 0.2594
MIXING: cpu time 0.0903: real time 0.0905
--------------------------------------------
LOOP: cpu time 10.0788: real time 10.4432
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1185180E-02 (-0.1280998E-04)
number of electron 519.9999983 magnetization
augmentation part -30.0926782 magnetization
Broyden mixing:
rms(total) = 0.15113E-02 rms(broyden)= 0.15110E-02
rms(prec ) = 0.23033E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3066
5.5358 2.9249 2.4561 1.8170 1.8170 1.2564 1.2564 0.8907 0.8907 0.5452
0.5452 0.2824 0.3073 0.4635 0.4499 0.3998 0.3745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25602.79713916
-Hartree energ DENC = -38688.62711504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.54995610
PAW double counting = 57313.74873612 -55056.61184866
entropy T*S EENTRO = 0.00388572
eigenvalues EBANDS = -2114.14242814
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.09948483 eV
energy without entropy = -657.10337055 energy(sigma->0) = -657.10078007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.7240: real time 0.7252
SETDIJ: cpu time 0.0440: real time 0.0441
EDDAV: cpu time 9.2770: real time 9.7578
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1067: real time 0.1933
MIXING: cpu time 0.0424: real time 0.0424
--------------------------------------------
LOOP: cpu time 10.1986: real time 10.7672
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.5059463E-03 (-0.5788227E-05)
number of electron 519.9999983 magnetization
augmentation part -30.0926966 magnetization
Broyden mixing:
rms(total) = 0.83166E-03 rms(broyden)= 0.83148E-03
rms(prec ) = 0.12119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3428
6.1318 3.2470 2.3476 2.2489 1.6685 1.2848 1.2848 0.9298 0.9298 0.8042
0.5654 0.2824 0.3073 0.4927 0.4419 0.4419 0.3722 0.3892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25602.79713916
-Hartree energ DENC = -38689.18978909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.55017457
PAW double counting = 57313.09943455 -55055.96163375
entropy T*S EENTRO = 0.00396043
eigenvalues EBANDS = -2113.58102963
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.09999077 eV
energy without entropy = -657.10395120 energy(sigma->0) = -657.10131092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.7162: real time 0.7687
SETDIJ: cpu time 0.0472: real time 0.0472
EDDAV: cpu time 8.7436: real time 9.2591
DOS: cpu time 0.0161: real time 0.0164
CHARGE: cpu time 0.2273: real time 0.3177
MIXING: cpu time 0.0562: real time 0.0565
--------------------------------------------
LOOP: cpu time 9.8082: real time 10.4676
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3171946E-03 (-0.1766298E-05)
number of electron 519.9999983 magnetization
augmentation part -30.0927655 magnetization
Broyden mixing:
rms(total) = 0.50180E-03 rms(broyden)= 0.50175E-03
rms(prec ) = 0.74476E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3617
6.7740 3.3417 2.3295 2.3295 1.6805 1.3477 1.1356 1.1356 0.9285 0.9285
0.6713 0.5532 0.2824 0.3073 0.4875 0.4456 0.4311 0.3736 0.3896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25602.79713916
-Hartree energ DENC = -38689.40596676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.55121647
PAW double counting = 57316.99043958 -55059.85276379
entropy T*S EENTRO = 0.00373157
eigenvalues EBANDS = -2113.36377337
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10030797 eV
energy without entropy = -657.10403954 energy(sigma->0) = -657.10155183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.7479: real time 0.7507
SETDIJ: cpu time 0.0489: real time 0.0490
EDDAV: cpu time 8.1856: real time 8.3977
DOS: cpu time 0.0085: real time 0.0085
CHARGE: cpu time 0.2736: real time 0.2950
MIXING: cpu time 0.1112: real time 0.1112
--------------------------------------------
LOOP: cpu time 9.3780: real time 9.6144
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1551782E-03 (-0.5616108E-06)
number of electron 519.9999983 magnetization
augmentation part -30.0927843 magnetization
Broyden mixing:
rms(total) = 0.37726E-03 rms(broyden)= 0.37723E-03
rms(prec ) = 0.52825E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3977
7.3581 3.3149 2.3372 2.1709 2.1709 1.3718 1.3718 1.2626 1.0404 0.8586
0.8586 0.5875 0.2824 0.3073 0.5302 0.4832 0.4536 0.4297 0.3737 0.3900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25602.79713916
-Hartree energ DENC = -38689.51535076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.55093880
PAW double counting = 57316.90846959 -55059.77105235
entropy T*S EENTRO = 0.00382131
eigenvalues EBANDS = -2113.25465341
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10046315 eV
energy without entropy = -657.10428445 energy(sigma->0) = -657.10173692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 1.1894: real time 1.1889
SETDIJ: cpu time 0.0587: real time 0.0586
EDDAV: cpu time 8.6319: real time 8.9419
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1753: real time 0.2098
MIXING: cpu time 0.0647: real time 0.0647
--------------------------------------------
LOOP: cpu time 10.1224: real time 10.4667
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1055571E-03 (-0.4455909E-06)
number of electron 519.9999983 magnetization
augmentation part -30.0927806 magnetization
Broyden mixing:
rms(total) = 0.20625E-03 rms(broyden)= 0.20624E-03
rms(prec ) = 0.32302E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4390
7.7558 3.5766 2.4213 2.3769 2.3769 1.4892 1.4892 1.1053 1.0001 1.0001
0.9084 0.9084 0.5747 0.2824 0.3073 0.5241 0.4837 0.4430 0.4357 0.3734
0.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25602.79713916
-Hartree energ DENC = -38689.58775183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.55004405
PAW double counting = 57314.54293146 -55057.40573136
entropy T*S EENTRO = 0.00382213
eigenvalues EBANDS = -2113.18303633
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10056870 eV
energy without entropy = -657.10439083 energy(sigma->0) = -657.10184275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.8145: real time 0.8139
SETDIJ: cpu time 0.0652: real time 0.0651
EDDAV: cpu time 7.6289: real time 7.9545
DOS: cpu time 0.0126: real time 0.0126
CHARGE: cpu time 0.2035: real time 0.3938
MIXING: cpu time 0.0710: real time 0.0712
--------------------------------------------
LOOP: cpu time 8.7969: real time 9.3123
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.7653581E-04 (-0.4244165E-06)
number of electron 519.9999983 magnetization
augmentation part -30.0927836 magnetization
Broyden mixing:
rms(total) = 0.16060E-03 rms(broyden)= 0.16058E-03
rms(prec ) = 0.23018E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4438
7.9657 3.8146 2.6783 2.3981 2.2885 1.5310 1.5310 1.1422 1.1422 1.1492
0.8786 0.8786 0.2824 0.3073 0.5577 0.5577 0.5437 0.4755 0.4435 0.4366
0.3732 0.3867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25602.79713916
-Hartree energ DENC = -38689.62286616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.54991473
PAW double counting = 57314.60639369 -55057.46938759
entropy T*S EENTRO = 0.00381196
eigenvalues EBANDS = -2113.14792369
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10064524 eV
energy without entropy = -657.10445720 energy(sigma->0) = -657.10191589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.7437: real time 0.7459
SETDIJ: cpu time 0.0456: real time 0.0456
EDDAV: cpu time 7.3910: real time 7.8745
DOS: cpu time 0.0087: real time 0.0088
CHARGE: cpu time 0.1699: real time 0.2692
MIXING: cpu time 0.0807: real time 0.0809
--------------------------------------------
LOOP: cpu time 8.4408: real time 9.0261
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2395269E-04 (-0.1779217E-06)
number of electron 519.9999983 magnetization
augmentation part -30.0927858 magnetization
Broyden mixing:
rms(total) = 0.11388E-03 rms(broyden)= 0.11387E-03
rms(prec ) = 0.15386E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4589
8.1095 3.8264 3.0156 2.4611 2.2114 1.6649 1.6649 1.2768 1.2768 1.1501
0.8872 0.8872 0.7808 0.6016 0.2824 0.3073 0.5370 0.4883 0.4883 0.4437
0.4337 0.3733 0.3870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25602.79713916
-Hartree energ DENC = -38689.63520679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.54989231
PAW double counting = 57314.57347871 -55057.43649442
entropy T*S EENTRO = 0.00381050
eigenvalues EBANDS = -2113.13560617
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10066919 eV
energy without entropy = -657.10447970 energy(sigma->0) = -657.10193936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.7670: real time 0.7671
SETDIJ: cpu time 0.0687: real time 0.0688
EDDAV: cpu time 7.3663: real time 7.7389
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1396: real time 0.2309
MIXING: cpu time 0.0567: real time 0.0566
--------------------------------------------
LOOP: cpu time 8.4020: real time 8.8660
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1025656E-04 (-0.8632816E-07)
number of electron 519.9999983 magnetization
augmentation part -30.0927833 magnetization
Broyden mixing:
rms(total) = 0.61893E-04 rms(broyden)= 0.61888E-04
rms(prec ) = 0.91773E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4816
8.2611 4.1371 3.3348 2.4340 2.2381 1.8368 1.8368 1.2886 1.2886 1.1629
0.9294 0.9294 0.7986 0.7651 0.2824 0.3073 0.5803 0.5445 0.4817 0.4817
0.4451 0.4339 0.3733 0.3871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25602.79713916
-Hartree energ DENC = -38689.64412569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.54974475
PAW double counting = 57313.90263001 -55056.76557458
entropy T*S EENTRO = 0.00381629
eigenvalues EBANDS = -2113.12692201
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10067945 eV
energy without entropy = -657.10449574 energy(sigma->0) = -657.10195155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.7373: real time 0.7378
SETDIJ: cpu time 0.0384: real time 0.0514
EDDAV: cpu time 5.9377: real time 6.3484
DOS: cpu time 0.0154: real time 0.0154
--------------------------------------------
LOOP: cpu time 6.7299: real time 7.1542
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.4260619E-05 (-0.5480457E-07)
number of electron 519.9999983 magnetization
augmentation part -30.0927833 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25602.79713916
-Hartree energ DENC = -38689.64954970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.54968787
PAW double counting = 57313.68619839 -55056.54910444
entropy T*S EENTRO = 0.00382849
eigenvalues EBANDS = -2113.12160985
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10068371 eV
energy without entropy = -657.10451220 energy(sigma->0) = -657.10195987
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -88.5944 2 -88.3167 3 -88.0569 4 -88.6333 5 -88.6084
6 -88.3231 7 -88.3980 8 -89.0368 9 -88.7795 10 -88.3126
11 -88.0332 12 -88.6787 13 -88.3830 14 -88.2894 15 -88.4348
16 -88.3469 17 -88.8369 18 -88.3245 19 -88.0188 20 -88.7460
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.1503: real time 0.2496
FORLOC: cpu time 0.6232: real time 0.6237
FORNL : cpu time 1.0905: real time 1.2789
STRESS: cpu time 3.2600: real time 3.5238
FORCOR: cpu time 4.0880: real time 4.1033
FORHAR: cpu time 2.4561: real time 2.4703
MIXING: cpu time 0.4565: real time 0.4589
OFIELD: cpu time 0.0005: real time 0.0005
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 115.70993 115.70993 115.70993
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Hartree 37519.76965 37913.19724-36743.30375 23.51736 -0.06793 7.36675
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Total -25.5301631 29.1406194 -8.6148861 1.2385004 0.2127522 -0.9437197
in kB -8.3093374 9.4844376 -2.8038989 0.4030964 0.0692447 -0.3071538
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 250.00
volume of cell : 4922.64
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-----------------------------------------------------------------------------------------------
0.223E+01 0.306E+00 -.604E+02 0.722E-12 0.114E-12 -.176E-11 -.217E+01 -.325E+00 0.605E+02 -.519E-05 0.655E-04 0.297E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.97751 2.01365 12.53430 0.009834 0.001062 -0.013314
2.88084 1.92166 8.41014 -0.089937 0.034918 -0.002803
0.96070 1.92166 7.03755 -0.056391 -0.079212 -0.071349
2.92924 2.05189 13.92885 -0.002841 0.000464 -0.013869
0.96210 0.00727 11.19687 0.005352 0.000554 -0.008779
2.88084 0.00152 9.76684 -0.413086 0.004946 -0.054299
0.96070 0.00152 5.66394 0.041736 -0.000294 0.053513
1.96656 0.06725 14.68934 -0.027794 0.001240 -0.006434
0.99262 5.75682 12.61028 0.010136 -0.003040 -0.001927
2.88084 5.76193 8.41014 -0.000407 -0.007400 0.001129
0.96070 5.76193 7.03755 -0.023335 -0.024812 -0.009230
2.97604 5.62444 13.94320 0.001240 -0.000201 0.005586
0.96286 3.89369 11.13672 0.002475 0.003735 -0.009720
2.88084 3.84179 9.76684 -0.040018 -0.010730 -0.057330
0.96070 3.84179 5.66394 0.048585 0.043827 0.115696
3.52007 3.82714 15.40502 0.000149 -0.000094 -0.002979
0.96818 9.58032 12.55751 -0.002503 -0.003160 0.008580
2.88084 9.60220 8.41014 -0.014807 0.024133 0.005170
0.96070 9.60220 7.03755 -0.020743 0.034861 -0.009186
2.95036 9.56775 13.86506 0.000658 0.002266 0.001448
0.96576 7.65715 11.19017 0.000631 -0.000620 -0.000166
2.88084 7.68206 9.76684 -0.280285 -0.050831 -0.043889
0.96070 7.68206 5.66394 -0.010483 0.003010 -0.073919
3.95640 7.61272 14.62864 -0.000292 0.001276 -0.002443
0.95550 13.34208 12.48481 -0.001238 0.002979 -0.008142
2.88084 13.44247 8.41014 -0.107439 -0.023657 -0.007128
0.96070 13.44247 7.03755 -0.047420 0.037908 -0.057084
2.87876 13.44453 13.85514 -0.000549 0.002337 -0.006585
0.95857 11.45665 11.11787 0.000276 -0.001563 0.001283
2.88084 11.52233 9.76684 0.032550 0.006797 -0.069317
0.96070 11.52233 5.66394 0.077421 -0.029875 0.085247
3.95428 11.51618 14.63247 -0.001965 0.002447 -0.000202
4.78532 1.83709 12.49031 -0.001405 -0.000315 -0.003842
6.72111 1.92166 8.41014 0.095633 0.014369 -0.002353
4.80097 1.92166 7.03755 -0.003467 -0.007211 0.006403
6.73509 1.91500 13.83374 -0.003258 -0.001633 -0.006975
4.79859 0.01353 11.06128 -0.002261 0.000176 0.000310
6.72111 0.00152 9.76684 0.347716 -0.007025 -0.083070
4.80097 0.00152 5.66394 0.021221 0.000108 -0.032832
7.67622 15.30721 14.69579 0.002902 0.005124 -0.000281
4.80334 5.74933 12.40663 -0.004214 -0.000887 0.001327
6.72111 5.76193 8.41014 0.011984 -0.009842 -0.005840
4.80097 5.76193 7.03755 -0.012586 -0.008605 -0.069479
6.65088 5.89703 13.91211 0.001004 -0.001090 0.001689
4.79493 3.78409 11.12535 0.000591 -0.001435 -0.001730
6.72111 3.84179 9.76684 -0.001484 0.035405 0.021961
4.80097 3.84179 5.66394 0.032387 0.011313 0.023019
5.75152 3.88400 14.64790 -0.000283 -0.000964 -0.004885
4.85491 9.61950 12.38644 -0.001056 0.001943 -0.001358
6.72111 9.60220 8.41014 -0.003044 -0.027794 -0.005911
4.80097 9.60220 7.03755 0.011510 0.009484 -0.062349
6.60819 9.57989 13.94877 0.001984 -0.001262 0.000319
4.80425 7.68029 11.07446 -0.000699 0.000476 0.000893
6.72111 7.68206 9.76684 0.329197 0.019093 -0.074027
4.80097 7.68206 5.66394 0.009584 -0.002427 0.109525
6.16671 7.70925 15.37203 -0.002460 -0.002782 0.001376
4.81883 13.53935 12.48992 -0.000188 -0.000703 -0.002513
6.72111 13.44247 8.41014 0.095532 -0.034299 0.007083
4.80097 13.44247 7.03755 0.017597 0.009975 0.010613
6.69078 13.33428 13.91222 0.002846 0.008420 -0.002782
4.80572 11.58750 11.12401 0.003158 0.000457 -0.002026
6.72111 11.52233 9.76684 0.073949 0.004764 0.003320
4.80097 11.52233 5.66394 -0.033266 -0.008226 0.019063
6.17711 11.49143 15.31589 -0.011283 0.003631 -0.014152
8.66205 2.01803 12.47019 -0.000969 0.002236 -0.001028
10.56138 1.92166 8.41014 -0.104498 0.012452 -0.050570
8.64124 1.92166 7.03755 0.037554 -0.037998 -0.080428
10.49497 1.78514 13.93422 -0.005606 -0.009297 -0.003463
8.63960 0.00408 11.18296 0.000445 0.005613 -0.001576
10.56138 0.00152 9.76684 -0.190186 -0.018694 0.131149
8.64124 0.00152 5.66394 -0.029045 0.002637 0.060967
9.90602 0.01160 15.41079 0.001116 -0.003476 0.008048
8.63985 5.79559 12.60267 -0.001819 -0.003698 0.001754
10.56138 5.76193 8.41014 0.008071 0.023420 0.016060
8.64124 5.76193 7.03755 0.021537 -0.018909 -0.021861
10.64201 5.89505 13.89230 -0.001220 0.003274 -0.007935
8.64553 3.92582 11.13472 0.002730 -0.000014 0.000604
10.56138 3.84179 9.76684 0.103495 0.014193 0.089023
8.64124 3.84179 5.66394 -0.052525 0.013290 0.104715
11.38423 3.81973 14.62517 -0.001487 0.000108 -0.012472
8.61103 9.58844 12.63633 0.005728 -0.000358 -0.000169
10.56138 9.60220 8.41014 0.000512 -0.056800 0.002059
8.64124 9.60220 7.03755 0.006320 0.017516 -0.013169
10.63355 9.47228 13.89667 -0.001836 0.004563 -0.004724
8.63379 7.70046 11.19326 0.000922 -0.004373 0.006321
10.56138 7.68206 9.76684 -0.373711 0.012667 -0.050891
8.64124 7.68206 5.66394 0.001772 -0.016576 -0.033463
11.11550 7.67919 15.41828 0.000996 0.003983 -0.008244
8.63221 13.36593 12.50938 0.005938 0.002087 -0.000240
10.56138 13.44247 8.41014 -0.113087 -0.063781 -0.068718
8.64124 13.44247 7.03755 0.029696 0.082952 -0.065209
10.49451 13.58452 13.94933 -0.011105 0.005719 0.001101
8.64092 11.45433 11.15183 0.000010 0.000620 -0.003067
10.56138 11.52233 9.76684 0.016194 0.081397 0.128784
8.64124 11.52233 5.66394 0.011876 -0.017042 0.107182
11.27091 11.53938 14.75273 -0.018108 0.006358 -0.030728
12.48365 1.83129 12.58915 -0.012436 -0.005827 -0.004478
14.40165 1.92166 8.41014 0.105621 0.068155 -0.053175
12.48151 1.92166 7.03755 -0.012918 -0.020236 0.062254
14.44909 1.84798 13.94696 0.004163 -0.019962 0.013264
12.48607 0.00199 11.08858 -0.005115 -0.002484 -0.006968
14.40165 0.00152 9.76684 0.235866 0.005605 0.167187
12.48151 0.00152 5.66394 -0.010660 -0.002437 -0.023764
15.08826 0.01377 15.29737 -0.005353 -0.005345 0.055797
12.45814 5.74673 12.37525 -0.002528 -0.006275 -0.004213
14.40165 5.76193 8.41014 -0.004513 0.038472 0.009139
12.48151 5.76193 7.03755 -0.015792 -0.001951 -0.039162
14.33400 5.68172 13.86264 -0.004938 0.005515 -0.003657
12.48578 3.75026 11.14097 -0.005507 -0.005098 -0.003376
14.40165 3.84179 9.76684 -0.018740 -0.086292 0.099341
12.48151 3.84179 5.66394 0.012454 0.053525 -0.034333
13.65357 3.78254 15.01740 -0.001991 -0.004474 -0.002727
12.44066 9.62828 12.37554 -0.005002 -0.005461 -0.009534
14.40165 9.60220 8.41014 0.000204 -0.011983 0.022595
12.48151 9.60220 7.03755 0.022405 0.005095 -0.035985
14.33340 9.60925 13.83935 0.000166 -0.010980 -0.006929
12.47923 7.68592 11.06609 -0.001027 -0.005701 -0.004517
14.40165 7.68206 9.76684 0.300402 -0.039543 -0.017068
12.48151 7.68206 5.66394 0.002979 0.001069 0.083715
13.31442 7.64699 14.59421 -0.004471 0.011731 -0.001290
12.47583 13.52311 12.59652 -0.007489 0.001640 -0.004181
14.40165 13.44247 8.41014 0.116113 -0.025956 -0.039731
12.48151 13.44247 7.03755 0.020544 0.018484 0.066752
14.46807 13.55751 13.93273 0.010115 0.020012 0.013185
12.47979 11.61551 11.13811 -0.002886 -0.002024 -0.010088
14.40165 11.52233 9.76684 -0.114400 0.034697 0.023814
12.48151 11.52233 5.66394 -0.017960 -0.048593 -0.045233
13.55757 11.58274 14.76928 0.003349 0.007787 -0.060656
11.58977 11.62400 18.94577 -0.242554 -0.345637 0.171756
12.01756 10.18543 18.96057 -0.006869 0.042932 -0.117552
10.20478 11.72380 18.35984 0.150997 0.025686 0.032181
12.54260 12.42411 18.13968 0.151132 0.155466 -0.142797
11.59184 12.08931 20.36189 -0.050428 0.134806 0.072566
-----------------------------------------------------------------------------------
total drift: 0.055244 -0.019735 0.050561
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -657.1006837091 eV
energy without entropy= -657.1045121956 energy(sigma->0) = -657.10195987
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 2.7078: real time 2.7202
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 377.4337: real time 396.0223
4ORBIT: cpu time 0.0001: real time 0.0001
volume of typ 1: 15.0 %
volume of typ 2: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.733 0.894 0.065 1.693
2 0.730 0.913 0.064 1.706
3 0.729 0.922 0.061 1.712
4 0.730 0.902 0.063 1.696
5 0.727 0.890 0.055 1.672
6 0.726 0.930 0.062 1.719
7 0.827 0.719 0.030 1.577
8 0.780 0.825 0.052 1.657
9 0.721 0.903 0.058 1.683
10 0.730 0.912 0.064 1.706
11 0.729 0.922 0.061 1.713
12 0.731 0.901 0.063 1.695
13 0.726 0.929 0.060 1.715
14 0.725 0.932 0.062 1.719
15 0.828 0.718 0.030 1.576
16 0.797 0.806 0.045 1.649
17 0.721 0.911 0.061 1.692
18 0.730 0.912 0.064 1.706
19 0.729 0.923 0.061 1.713
20 0.731 0.925 0.059 1.715
21 0.725 0.909 0.059 1.692
22 0.727 0.929 0.062 1.718
23 0.828 0.719 0.031 1.578
24 0.780 0.819 0.057 1.656
25 0.731 0.908 0.067 1.706
26 0.729 0.913 0.064 1.706
27 0.729 0.922 0.061 1.712
28 0.726 0.926 0.061 1.713
29 0.724 0.938 0.062 1.725
30 0.725 0.931 0.062 1.718
31 0.827 0.719 0.030 1.577
32 0.782 0.813 0.056 1.650
33 0.730 0.916 0.068 1.714
34 0.730 0.912 0.064 1.707
35 0.728 0.922 0.061 1.712
36 0.727 0.927 0.060 1.714
37 0.728 0.963 0.067 1.757
38 0.726 0.931 0.062 1.720
39 0.829 0.719 0.030 1.578
40 0.784 0.812 0.051 1.647
41 0.738 0.901 0.072 1.710
42 0.730 0.912 0.064 1.706
43 0.728 0.923 0.061 1.712
44 0.731 0.902 0.064 1.698
45 0.728 0.924 0.062 1.715
46 0.726 0.927 0.061 1.715
47 0.828 0.719 0.030 1.578
48 0.784 0.809 0.053 1.645
49 0.744 0.899 0.073 1.715
50 0.729 0.913 0.064 1.706
51 0.728 0.923 0.061 1.712
52 0.728 0.890 0.064 1.682
53 0.728 0.949 0.065 1.742
54 0.726 0.932 0.062 1.720
55 0.828 0.718 0.030 1.576
56 0.797 0.813 0.046 1.656
57 0.732 0.910 0.068 1.710
58 0.729 0.913 0.064 1.707
59 0.728 0.922 0.061 1.712
60 0.730 0.902 0.064 1.696
61 0.726 0.928 0.062 1.716
62 0.726 0.929 0.062 1.716
63 0.829 0.719 0.030 1.578
64 0.789 0.820 0.046 1.655
65 0.730 0.913 0.067 1.710
66 0.731 0.910 0.064 1.706
67 0.729 0.921 0.062 1.712
68 0.731 0.901 0.064 1.696
69 0.725 0.899 0.057 1.681
70 0.727 0.926 0.061 1.714
71 0.827 0.720 0.030 1.577
72 0.793 0.812 0.045 1.650
73 0.722 0.906 0.059 1.687
74 0.730 0.912 0.064 1.706
75 0.729 0.922 0.062 1.712
76 0.730 0.904 0.064 1.698
77 0.725 0.930 0.061 1.716
78 0.726 0.927 0.062 1.715
79 0.827 0.719 0.030 1.576
80 0.772 0.848 0.053 1.672
81 0.723 0.903 0.057 1.683
82 0.731 0.911 0.064 1.706
83 0.728 0.923 0.061 1.712
84 0.730 0.899 0.064 1.694
85 0.725 0.907 0.058 1.690
86 0.726 0.930 0.062 1.718
87 0.828 0.719 0.031 1.578
88 0.806 0.794 0.046 1.646
89 0.732 0.900 0.065 1.697
90 0.731 0.911 0.064 1.706
91 0.729 0.922 0.061 1.712
92 0.731 0.895 0.065 1.690
93 0.726 0.921 0.059 1.706
94 0.726 0.925 0.061 1.713
95 0.829 0.717 0.030 1.576
96 0.765 0.862 0.050 1.677
97 0.736 0.878 0.066 1.679
98 0.731 0.911 0.064 1.706
99 0.728 0.922 0.061 1.712
100 0.730 0.895 0.064 1.689
101 0.739 0.928 0.061 1.727
102 0.726 0.926 0.062 1.714
103 0.829 0.719 0.030 1.578
104 0.779 0.840 0.046 1.664
105 0.743 0.896 0.073 1.712
106 0.730 0.912 0.064 1.706
107 0.729 0.922 0.061 1.712
108 0.731 0.916 0.062 1.709
109 0.728 0.913 0.061 1.702
110 0.726 0.927 0.061 1.714
111 0.829 0.719 0.030 1.578
112 0.765 0.861 0.048 1.673
113 0.746 0.894 0.073 1.713
114 0.730 0.912 0.064 1.706
115 0.729 0.922 0.061 1.712
116 0.730 0.925 0.061 1.716
117 0.729 0.955 0.065 1.750
118 0.726 0.928 0.062 1.717
119 0.827 0.719 0.030 1.576
120 0.786 0.802 0.056 1.645
121 0.737 0.873 0.065 1.675
122 0.730 0.912 0.064 1.706
123 0.728 0.922 0.061 1.712
124 0.730 0.900 0.065 1.695
125 0.727 0.916 0.062 1.705
126 0.725 0.930 0.062 1.717
127 0.829 0.719 0.030 1.578
128 0.764 0.862 0.051 1.677
129 0.701 1.019 0.100 1.820
130 0.140 0.001 0.000 0.140
131 0.139 0.001 0.000 0.139
132 0.142 0.001 0.000 0.142
133 0.140 0.001 0.000 0.141
--------------------------------------------------
tot 97.02 113.64 7.42 218.08
total amount of memory used by VASP MPI-rank0 170281. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12470. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 560.567
User time (sec): 507.532
System time (sec): 53.035
Elapsed time (sec): 596.774
Maximum memory used (kb): 636344.
Average memory used (kb): 0.
Minor page faults: 221633
Major page faults: 0
Voluntary context switches: 13631