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 0.063 0.131 0.602- 13 2.35 100 2.37 4 2.40 5 2.41
2 0.188 0.125 0.404- 6 2.35 14 2.35 3 2.36 35 2.36
3 0.063 0.125 0.338- 2 2.36 98 2.36 15 2.36 7 2.36
4 0.191 0.134 0.668- 8 2.33 33 2.36 16 2.38 1 2.40
5 0.063 0.001 0.537- 6 2.39 102 2.40 25 2.40 1 2.41
6 0.188 0.000 0.469- 37 2.32 26 2.35 2 2.35 5 2.39
7 0.063 0.000 0.272- 3 2.36 27 2.36
8 0.131 0.004 0.706- 104 2.30 28 2.33 4 2.33
9 0.064 0.375 0.605- 21 2.37 13 2.38 108 2.38 12 2.40
10 0.188 0.375 0.404- 14 2.35 22 2.35 11 2.36 43 2.36
11 0.063 0.375 0.338- 10 2.36 106 2.36 23 2.36 15 2.36
12 0.194 0.366 0.669- 24 2.32 16 2.38 41 2.39 9 2.40
13 0.063 0.254 0.534- 1 2.35 14 2.36 110 2.36 9 2.38
14 0.188 0.250 0.469- 45 2.35 10 2.35 2 2.35 13 2.36
15 0.063 0.250 0.272- 3 2.36 11 2.36
16 0.229 0.250 0.739- 48 2.36 12 2.38 4 2.38
17 0.063 0.624 0.602- 21 2.36 29 2.36 116 2.37 20 2.37
18 0.188 0.625 0.404- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.063 0.625 0.338- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.192 0.623 0.665- 32 2.32 24 2.33 17 2.37 49 2.41
21 0.063 0.498 0.537- 17 2.36 9 2.37 22 2.39 118 2.40
22 0.188 0.500 0.469- 53 2.33 18 2.35 10 2.35 21 2.39
23 0.063 0.500 0.272- 11 2.36 19 2.36
24 0.258 0.496 0.702- 12 2.32 20 2.33 56 2.33
25 0.063 0.869 0.599- 29 2.33 124 2.36 28 2.36 5 2.40
26 0.188 0.875 0.404- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.063 0.875 0.338- 26 2.36 122 2.36 31 2.36 7 2.36
28 0.187 0.875 0.665- 8 2.33 32 2.34 25 2.36 57 2.38
29 0.062 0.746 0.533- 25 2.33 126 2.35 30 2.35 17 2.36
30 0.188 0.750 0.469- 29 2.35 26 2.35 18 2.35 61 2.36
31 0.063 0.750 0.272- 19 2.36 27 2.36
32 0.258 0.749 0.702- 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 0.404- 38 2.35 46 2.35 35 2.36 67 2.36
35 0.313 0.125 0.338- 2 2.36 34 2.36 39 2.36 47 2.36
36 0.439 0.125 0.664- 40 2.35 48 2.35 65 2.36 33 2.37
37 0.312 0.001 0.531- 6 2.32 33 2.32 38 2.32 57 2.33
38 0.438 0.000 0.469- 37 2.32 34 2.35 58 2.35 69 2.39
39 0.313 0.000 0.272- 35 2.36 59 2.36
40 0.500 0.997 0.705- 72 2.34 60 2.34 36 2.35
41 0.313 0.374 0.595- 53 2.35 45 2.35 44 2.39 12 2.39
42 0.438 0.375 0.404- 46 2.35 54 2.35 43 2.36 75 2.36
43 0.313 0.375 0.338- 10 2.36 42 2.36 47 2.36 55 2.36
44 0.433 0.384 0.667- 48 2.32 56 2.38 73 2.38 41 2.39
45 0.312 0.246 0.534- 41 2.35 14 2.35 46 2.36 33 2.38
46 0.438 0.250 0.469- 34 2.35 42 2.35 45 2.36 77 2.36
47 0.313 0.250 0.272- 35 2.36 43 2.36
48 0.375 0.253 0.703- 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 0.404- 54 2.35 62 2.35 51 2.36 83 2.36
51 0.313 0.625 0.338- 18 2.36 50 2.36 55 2.36 63 2.36
52 0.430 0.624 0.669- 49 2.35 64 2.39 56 2.39 81 2.39
53 0.313 0.500 0.531- 54 2.32 22 2.33 49 2.34 41 2.35
54 0.438 0.500 0.469- 53 2.32 50 2.35 42 2.35 85 2.39
55 0.313 0.500 0.272- 43 2.36 51 2.36
56 0.401 0.502 0.737- 24 2.33 44 2.38 52 2.39
57 0.314 0.882 0.599- 37 2.33 60 2.36 28 2.38 61 2.38
58 0.438 0.875 0.404- 38 2.35 62 2.35 59 2.36 91 2.36
59 0.313 0.875 0.338- 26 2.36 58 2.36 39 2.36 63 2.36
60 0.436 0.868 0.668- 40 2.34 57 2.36 64 2.37 89 2.40
61 0.313 0.754 0.534- 49 2.34 62 2.35 30 2.36 57 2.38
62 0.438 0.750 0.469- 61 2.35 58 2.35 50 2.35 93 2.37
63 0.313 0.750 0.272- 51 2.36 59 2.36
64 0.403 0.748 0.735- 32 2.33 60 2.37 52 2.39
65 0.564 0.132 0.598- 77 2.33 68 2.36 36 2.36 69 2.39
66 0.688 0.125 0.404- 70 2.35 78 2.35 67 2.36 99 2.36
67 0.563 0.125 0.338- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.684 0.118 0.668- 80 2.33 65 2.36 72 2.38 97 2.40
69 0.562 0.000 0.537- 38 2.39 70 2.39 65 2.39 89 2.40
70 0.688 0.000 0.469- 101 2.33 90 2.35 66 2.35 69 2.39
71 0.563 0.000 0.272- 67 2.36 91 2.36
72 0.645 0.001 0.738- 40 2.34 92 2.38 68 2.38
73 0.563 0.377 0.605- 85 2.37 77 2.38 44 2.38 76 2.38
74 0.688 0.375 0.404- 78 2.35 86 2.35 75 2.36 107 2.36
75 0.563 0.375 0.338- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.693 0.383 0.667- 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 0.469- 66 2.35 74 2.35 77 2.36 109 2.37
79 0.563 0.250 0.272- 67 2.36 75 2.36
80 0.745 0.249 0.701- 112 2.32 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 0.404- 86 2.35 94 2.35 83 2.36 115 2.36
83 0.563 0.625 0.338- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.692 0.616 0.667- 96 2.32 113 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 0.469- 117 2.32 82 2.35 74 2.35 85 2.40
87 0.563 0.500 0.272- 75 2.36 83 2.36
88 0.724 0.500 0.739- 120 2.35 76 2.39 84 2.40
89 0.562 0.870 0.600- 93 2.35 92 2.37 60 2.40 69 2.40
90 0.688 0.875 0.404- 70 2.35 94 2.35 91 2.36 123 2.36
91 0.563 0.875 0.338- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.684 0.884 0.669- 96 2.33 89 2.37 72 2.38 121 2.40
93 0.563 0.746 0.535- 89 2.35 62 2.37 94 2.37 81 2.38
94 0.688 0.750 0.469- 82 2.35 90 2.35 125 2.36 93 2.37
95 0.563 0.750 0.272- 83 2.36 91 2.36
96 0.733 0.751 0.708- 128 2.29 84 2.32 92 2.33
97 0.813 0.119 0.603- 101 2.35 100 2.38 68 2.40 109 2.40
98 0.938 0.125 0.404- 102 2.35 110 2.35 3 2.36 99 2.36
99 0.813 0.125 0.338- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.939 0.125 0.669- 104 2.36 112 2.36 1 2.37 97 2.38
101 0.813 0.000 0.532- 102 2.33 70 2.33 97 2.35 121 2.37
102 0.938 0.000 0.469- 101 2.33 98 2.35 122 2.35 5 2.40
103 0.813 0.000 0.272- 99 2.36 123 2.36
104 0.984 0.002 0.728- 8 2.30 124 2.34 100 2.36
105 0.811 0.375 0.594- 117 2.34 109 2.35 76 2.37 108 2.39
106 0.938 0.375 0.404- 110 2.35 118 2.35 11 2.36 107 2.36
107 0.813 0.375 0.338- 74 2.36 106 2.36 111 2.36 119 2.36
108 0.933 0.368 0.666- 120 2.33 112 2.34 9 2.38 105 2.39
109 0.813 0.245 0.534- 105 2.35 110 2.36 78 2.37 97 2.40
110 0.938 0.250 0.469- 98 2.35 106 2.35 109 2.36 13 2.36
111 0.813 0.250 0.272- 99 2.36 107 2.36
112 0.892 0.248 0.727- 80 2.32 108 2.34 100 2.36
113 0.810 0.627 0.594- 125 2.34 117 2.35 84 2.37 116 2.39
114 0.938 0.625 0.404- 118 2.35 126 2.35 19 2.36 115 2.36
115 0.813 0.625 0.338- 82 2.36 114 2.36 119 2.36 127 2.36
116 0.933 0.625 0.664- 128 2.31 120 2.34 17 2.37 113 2.39
117 0.812 0.501 0.531- 86 2.32 118 2.32 105 2.34 113 2.35
118 0.938 0.500 0.469- 117 2.32 114 2.35 106 2.35 21 2.40
119 0.813 0.500 0.272- 107 2.36 115 2.36
120 0.868 0.497 0.700- 108 2.33 116 2.34 88 2.35
121 0.812 0.880 0.604- 101 2.37 124 2.39 125 2.40 92 2.40
122 0.938 0.875 0.404- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.813 0.875 0.338- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.941 0.881 0.668- 128 2.33 104 2.34 25 2.36 121 2.39
125 0.812 0.756 0.534- 113 2.34 94 2.36 126 2.36 121 2.40
126 0.938 0.750 0.469- 29 2.35 114 2.35 122 2.35 125 2.36
127 0.813 0.750 0.272- 115 2.36 123 2.36
128 0.882 0.753 0.709- 96 2.29 116 2.31 124 2.33
129 0.751 0.755 0.893- 132 1.48 133 1.49 131 1.49 130 1.50
130 0.772 0.660 0.903- 129 1.50
131 0.663 0.762 0.863- 129 1.49
132 0.817 0.795 0.851- 129 1.48
133 0.753 0.797 0.957- 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)
0.063456040 0.131107470 0.601585110
0.187562140 0.125148690 0.403542940
0.062562140 0.125148690 0.337748890
0.190673140 0.133954420 0.668349890
0.062607380 0.000769560 0.537214970
0.187562140 0.000148690 0.468575550
0.062562140 0.000148690 0.271906080
0.130998950 0.004108690 0.706059390
0.063885280 0.374626320 0.605222930
0.187562140 0.375148690 0.403542940
0.062562140 0.375148690 0.337748890
0.193551330 0.366287110 0.668689380
0.062749130 0.253532350 0.534338000
0.187562140 0.250148690 0.468575550
0.062562140 0.250148690 0.271906080
0.229372050 0.249551540 0.738805930
0.063151550 0.623747790 0.602288210
0.187562140 0.625148690 0.403542940
0.062562140 0.625148690 0.337748890
0.192131140 0.622855160 0.665055770
0.062817370 0.498304370 0.536957220
0.187562140 0.500148690 0.468575550
0.062562140 0.500148690 0.271906080
0.257551340 0.495591920 0.701569110
0.062531710 0.868697470 0.598805390
0.187562140 0.875148690 0.403542940
0.062562140 0.875148690 0.337748890
0.187404620 0.874785680 0.664830750
0.062491730 0.745840360 0.533322570
0.187562140 0.750148690 0.468575550
0.062562140 0.750148690 0.271906080
0.257941510 0.749410000 0.701791530
0.311652680 0.119800640 0.599396810
0.437562140 0.125148690 0.403542940
0.312562140 0.125148690 0.337748890
0.438717700 0.124935700 0.663688280
0.312397750 0.001059990 0.530760850
0.437562140 0.000148690 0.468575550
0.312562140 0.000148690 0.271906080
0.499917270 0.996618280 0.704702840
0.312762570 0.374411700 0.595167400
0.437562140 0.375148690 0.403542940
0.312562140 0.375148690 0.337748890
0.433186650 0.383973480 0.667250780
0.312146880 0.246409750 0.533763490
0.437562140 0.250148690 0.468575550
0.312562140 0.250148690 0.271906080
0.374632010 0.253075570 0.702742670
0.316174490 0.626311820 0.594161450
0.437562140 0.625148690 0.403542940
0.312562140 0.625148690 0.337748890
0.430255960 0.623836450 0.669095540
0.312790230 0.500091400 0.531233180
0.437562140 0.500148690 0.468575550
0.312562140 0.500148690 0.271906080
0.401493730 0.501961490 0.737155940
0.313771660 0.881554890 0.599304020
0.437562140 0.875148690 0.403542940
0.312562140 0.875148690 0.337748890
0.435651260 0.867987020 0.667529980
0.312875420 0.754499550 0.533701820
0.437562140 0.750148690 0.468575550
0.312562140 0.750148690 0.271906080
0.402532210 0.748052940 0.735042040
0.564097760 0.131629770 0.598242080
0.687562140 0.125148690 0.403542940
0.562562140 0.125148690 0.337748890
0.683931120 0.117503540 0.668060180
0.562488620 0.000337910 0.536582000
0.687562140 0.000148690 0.468575550
0.562562140 0.000148690 0.271906080
0.645277170 0.001092170 0.738062650
0.562742350 0.377341830 0.604564420
0.687562140 0.375148690 0.403542940
0.562562140 0.375148690 0.337748890
0.692971280 0.383379510 0.666557980
0.562819630 0.255710840 0.534117900
0.687562140 0.250148690 0.468575550
0.562562140 0.250148690 0.271906080
0.744823650 0.249132650 0.700900440
0.560627020 0.624316590 0.606231260
0.687562140 0.625148690 0.403542940
0.562562140 0.625148690 0.337748890
0.692160380 0.616454170 0.666790280
0.562097860 0.501407840 0.537008570
0.687562140 0.500148690 0.468575550
0.562562140 0.500148690 0.271906080
0.724340830 0.499691980 0.739311200
0.561971830 0.870106660 0.600157360
0.687562140 0.875148690 0.403542940
0.562562140 0.875148690 0.337748890
0.683598110 0.883733950 0.668940640
0.562537430 0.745710390 0.534990000
0.687562140 0.750148690 0.468575550
0.562562140 0.750148690 0.271906080
0.733068990 0.750704560 0.708483980
0.812616050 0.118933480 0.602887610
0.937562140 0.125148690 0.403542940
0.812562140 0.125148690 0.337748890
0.939020470 0.124871320 0.668644050
0.812849450 0.000189780 0.531799040
0.937562140 0.000148690 0.468575550
0.812562140 0.000148690 0.271906080
0.984199460 0.001971710 0.727564550
0.811467200 0.374559170 0.593874750
0.937562140 0.375148690 0.403542940
0.812562140 0.375148690 0.337748890
0.932658390 0.368113460 0.665915540
0.812903410 0.244659100 0.534480160
0.937562140 0.250148690 0.468575550
0.812562140 0.250148690 0.271906080
0.891554570 0.247537890 0.727326710
0.809949620 0.627093630 0.593990900
0.937562140 0.625148690 0.403542940
0.812562140 0.625148690 0.337748890
0.933359240 0.624802330 0.663962140
0.812409110 0.500600460 0.530949200
0.937562140 0.500148690 0.468575550
0.812562140 0.500148690 0.271906080
0.867764190 0.496791910 0.700193780
0.811899660 0.880353860 0.603544720
0.937562140 0.875148690 0.403542940
0.812562140 0.875148690 0.337748890
0.941252800 0.880617420 0.667532670
0.812376450 0.755949990 0.534295750
0.937562140 0.750148690 0.468575550
0.812562140 0.750148690 0.271906080
0.881965930 0.752740630 0.708699490
0.750692870 0.754605410 0.893068990
0.772182030 0.660495190 0.903461810
0.662754090 0.762002120 0.862896570
0.816740770 0.794779430 0.850892100
0.752659180 0.796628930 0.957395580
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 328
number of dos NEDOS = 301 number of ions NIONS = 133
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 302400
max r-space proj IRMAX = 1686 max aug-charges IRDMAX= 2253
dimension x,y,z NGX = 60 NGY = 60 NGZ = 84
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 168
support grid NGXF= 120 NGYF= 120 NGZF= 168
ions per type = 129 4
NGX,Y,Z is equivalent to a cutoff of 6.49, 6.49, 6.69 a.u.
NGXF,Y,Z is equivalent to a cutoff of 12.99, 12.99, 13.39 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 250.0 eV 18.37 Ry 4.29 a.u. 19.80 19.80 26.90*2*pi/ulx,y,z
ENINI = 250.0 initial cutoff
ENAUG = 400.0 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.539E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 1.00
Ionic Valenz
ZVAL = 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00
NELECT = 520.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.76E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 37.01 249.77
Fermi-wavevector in a.u.,A,eV,Ry = 0.773885 1.462431 8.148512 0.598899
Thomas-Fermi vector in A = 1.875825
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 68
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 250.00
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.06345604 0.13110747 0.60158511
0.18756214 0.12514869 0.40354294
0.06256214 0.12514869 0.33774889
0.19067314 0.13395442 0.66834989
0.06260738 0.00076956 0.53721497
0.18756214 0.00014869 0.46857555
0.06256214 0.00014869 0.27190608
0.13099895 0.00410869 0.70605939
0.06388528 0.37462632 0.60522293
0.18756214 0.37514869 0.40354294
0.06256214 0.37514869 0.33774889
0.19355133 0.36628711 0.66868938
0.06274913 0.25353235 0.53433800
0.18756214 0.25014869 0.46857555
0.06256214 0.25014869 0.27190608
0.22937205 0.24955154 0.73880593
0.06315155 0.62374779 0.60228821
0.18756214 0.62514869 0.40354294
0.06256214 0.62514869 0.33774889
0.19213114 0.62285516 0.66505577
0.06281737 0.49830437 0.53695722
0.18756214 0.50014869 0.46857555
0.06256214 0.50014869 0.27190608
0.25755134 0.49559192 0.70156911
0.06253171 0.86869747 0.59880539
0.18756214 0.87514869 0.40354294
0.06256214 0.87514869 0.33774889
0.18740462 0.87478568 0.66483075
0.06249173 0.74584036 0.53332257
0.18756214 0.75014869 0.46857555
0.06256214 0.75014869 0.27190608
0.25794151 0.74941000 0.70179153
0.31165268 0.11980064 0.59939681
0.43756214 0.12514869 0.40354294
0.31256214 0.12514869 0.33774889
0.43871770 0.12493570 0.66368828
0.31239775 0.00105999 0.53076085
0.43756214 0.00014869 0.46857555
0.31256214 0.00014869 0.27190608
0.49991727 0.99661828 0.70470284
0.31276257 0.37441170 0.59516740
0.43756214 0.37514869 0.40354294
0.31256214 0.37514869 0.33774889
0.43318665 0.38397348 0.66725078
0.31214688 0.24640975 0.53376349
0.43756214 0.25014869 0.46857555
0.31256214 0.25014869 0.27190608
0.37463201 0.25307557 0.70274267
0.31617449 0.62631182 0.59416145
0.43756214 0.62514869 0.40354294
0.31256214 0.62514869 0.33774889
0.43025596 0.62383645 0.66909554
0.31279023 0.50009140 0.53123318
0.43756214 0.50014869 0.46857555
0.31256214 0.50014869 0.27190608
0.40149373 0.50196149 0.73715594
0.31377166 0.88155489 0.59930402
0.43756214 0.87514869 0.40354294
0.31256214 0.87514869 0.33774889
0.43565126 0.86798702 0.66752998
0.31287542 0.75449955 0.53370182
0.43756214 0.75014869 0.46857555
0.31256214 0.75014869 0.27190608
0.40253221 0.74805294 0.73504204
0.56409776 0.13162977 0.59824208
0.68756214 0.12514869 0.40354294
0.56256214 0.12514869 0.33774889
0.68393112 0.11750354 0.66806018
0.56248862 0.00033791 0.53658200
0.68756214 0.00014869 0.46857555
0.56256214 0.00014869 0.27190608
0.64527717 0.00109217 0.73806265
0.56274235 0.37734183 0.60456442
0.68756214 0.37514869 0.40354294
0.56256214 0.37514869 0.33774889
0.69297128 0.38337951 0.66655798
0.56281963 0.25571084 0.53411790
0.68756214 0.25014869 0.46857555
0.56256214 0.25014869 0.27190608
0.74482365 0.24913265 0.70090044
0.56062702 0.62431659 0.60623126
0.68756214 0.62514869 0.40354294
0.56256214 0.62514869 0.33774889
0.69216038 0.61645417 0.66679028
0.56209786 0.50140784 0.53700857
0.68756214 0.50014869 0.46857555
0.56256214 0.50014869 0.27190608
0.72434083 0.49969198 0.73931120
0.56197183 0.87010666 0.60015736
0.68756214 0.87514869 0.40354294
0.56256214 0.87514869 0.33774889
0.68359811 0.88373395 0.66894064
0.56253743 0.74571039 0.53499000
0.68756214 0.75014869 0.46857555
0.56256214 0.75014869 0.27190608
0.73306899 0.75070456 0.70848398
0.81261605 0.11893348 0.60288761
0.93756214 0.12514869 0.40354294
0.81256214 0.12514869 0.33774889
0.93902047 0.12487132 0.66864405
0.81284945 0.00018978 0.53179904
0.93756214 0.00014869 0.46857555
0.81256214 0.00014869 0.27190608
0.98419946 0.00197171 0.72756455
0.81146720 0.37455917 0.59387475
0.93756214 0.37514869 0.40354294
0.81256214 0.37514869 0.33774889
0.93265839 0.36811346 0.66591554
0.81290341 0.24465910 0.53448016
0.93756214 0.25014869 0.46857555
0.81256214 0.25014869 0.27190608
0.89155457 0.24753789 0.72732671
0.80994962 0.62709363 0.59399090
0.93756214 0.62514869 0.40354294
0.81256214 0.62514869 0.33774889
0.93335924 0.62480233 0.66396214
0.81240911 0.50060046 0.53094920
0.93756214 0.50014869 0.46857555
0.81256214 0.50014869 0.27190608
0.86776419 0.49679191 0.70019378
0.81189966 0.88035386 0.60354472
0.93756214 0.87514869 0.40354294
0.81256214 0.87514869 0.33774889
0.94125280 0.88061742 0.66753267
0.81237645 0.75594999 0.53429575
0.93756214 0.75014869 0.46857555
0.81256214 0.75014869 0.27190608
0.88196593 0.75274063 0.70869949
0.75069287 0.75460541 0.89306899
0.77218203 0.66049519 0.90346181
0.66275409 0.76200212 0.86289657
0.81674077 0.79477943 0.85089210
0.75265918 0.79662893 0.95739558
position of ions in cartesian coordinates (Angst):
0.97475331 2.01395234 12.55022044
2.88115704 1.92241904 8.41868053
0.96102204 1.92241904 7.04609032
2.92894536 2.05768456 13.94306194
0.96171697 0.01182127 11.20733573
2.88115704 0.00228404 9.77538564
0.96102204 0.00228404 5.67248289
2.01228535 0.06311392 14.72975451
0.98134690 5.75466487 12.62611235
2.88115704 5.76268904 8.41868053
0.96102204 5.76268904 7.04609032
2.97315746 5.62656560 13.95014435
0.96389441 3.89453071 11.14731661
2.88115704 3.84255404 9.77538564
0.96102204 3.84255404 5.67248289
3.52340241 3.83338117 15.41291021
0.97007601 9.58143970 12.56488845
2.88115704 9.60295904 8.41868053
0.96102204 9.60295904 7.04609032
2.95134181 9.56772794 13.87434027
0.96494265 7.65449329 11.20195857
2.88115704 7.68282404 9.77538564
0.96102204 7.68282404 5.67248289
3.95626674 7.61282713 14.63607865
0.96055460 13.34413133 12.49223014
2.88115704 13.44322904 8.41868053
0.96102204 13.44322904 7.04609032
2.87873736 13.43765281 13.86964592
0.95994046 11.45691344 11.12613279
2.88115704 11.52309404 9.77538564
0.96102204 11.52309404 5.67248289
3.96226017 11.51174696 14.64071876
4.78732175 1.84026722 12.50456830
6.72142704 1.92241904 8.41868053
4.80129204 1.92241904 7.04609032
6.73917769 1.91914728 13.84581180
4.79876683 0.01628259 11.07269039
6.72142704 0.00228404 9.77538564
4.80129204 0.00228404 5.67248289
7.67926918 15.30913313 14.70145427
4.80437086 5.75136808 12.41633469
6.72142704 5.76268904 8.41868053
4.80129204 5.76268904 7.04609032
6.65421479 5.89824734 13.92013239
4.79491320 3.78511988 11.13533123
6.72142704 3.84255404 9.77538564
4.80129204 3.84255404 5.67248289
5.75475228 3.88751408 14.66056136
4.85678163 9.62082597 12.39534864
6.72142704 9.60295904 8.41868053
4.80129204 9.60295904 7.04609032
6.60919622 9.58280162 13.95861763
4.80479575 7.68194400 11.08254410
6.72142704 7.68282404 9.77538564
4.80129204 7.68282404 5.67248289
6.16737731 7.71067060 15.37848825
4.81987157 13.54163519 12.50263252
6.72142704 13.44322904 8.41868053
4.80129204 13.44322904 7.04609032
6.69207386 13.33321805 13.92595704
4.80610436 11.58992795 11.13404467
6.72142704 11.52309404 9.77538564
4.80129204 11.52309404 5.67248289
6.18332948 11.49090106 15.33438824
8.66515082 2.02197543 12.48047841
10.56169704 1.92241904 8.41868053
8.64156204 1.92241904 7.04609032
10.50592065 1.80498128 13.93701803
8.64043269 0.00519066 11.19413076
10.56169704 0.00228404 9.77538564
8.64156204 0.00228404 5.67248289
9.91215423 0.01677691 15.39740396
8.64433026 5.79637804 12.61237456
10.56169704 5.76268904 8.41868053
8.64156204 5.76268904 7.04609032
10.64478727 5.88912332 13.90567925
8.64551736 3.92799467 11.14272490
10.56169704 3.84255404 9.77538564
8.64156204 3.84255404 5.67248289
11.44129567 3.82694657 14.62212891
8.61183650 9.59017708 12.64714805
10.56169704 9.60295904 8.41868053
8.64156204 9.60295904 7.04609032
10.63233097 9.46940182 13.91052548
8.63443020 7.70216594 11.20302983
10.56169704 7.68282404 9.77538564
8.64156204 7.68282404 5.67248289
11.12665744 7.67580848 15.42345111
8.63249424 13.36577801 12.52043483
10.56169704 13.44322904 8.41868053
8.64156204 13.44322904 7.04609032
10.50080526 13.57510790 13.95538612
8.64118247 11.45491696 11.16091858
10.56169704 11.52309404 9.77538564
8.64156204 11.52309404 5.67248289
11.26073140 11.53163280 14.78033611
12.48266015 1.82694670 12.57739309
14.40196704 1.92241904 8.41868053
12.48183204 1.92241904 7.04609032
14.42436856 1.91815834 13.94919868
12.48624543 0.00291523 11.09434903
14.40196704 0.00228404 9.77538564
12.48183204 0.00228404 5.67248289
15.11836664 0.03028760 15.17839344
12.46501258 5.75363338 12.38936752
14.40196704 5.76268904 8.41868053
12.48183204 5.76268904 7.04609032
14.32664014 5.65462031 13.89227672
12.48707431 3.75822801 11.15028234
14.40196704 3.84255404 9.77538564
12.48183204 3.84255404 5.67248289
13.69524107 3.80244933 15.17343164
12.44170091 9.63283542 12.39179064
14.40196704 9.60295904 8.41868053
12.48183204 9.60295904 7.04609032
14.33740595 9.59763858 13.85152505
12.47948133 7.68976371 11.07661973
14.40196704 7.68282404 9.77538564
12.48183204 7.68282404 5.67248289
13.32979514 7.63126027 14.60738662
12.47165563 13.52318607 12.59110167
14.40196704 13.44322904 8.41868053
12.48183204 13.44322904 7.04609032
14.45865956 13.52723464 13.92601316
12.47897964 11.61220827 11.14643519
14.40196704 11.52309404 9.77538564
12.48183204 11.52309404 5.67248289
13.54794921 11.56290904 14.78483206
11.53145323 11.59155407 18.63113382
11.86154994 10.14591945 18.84794800
10.18061860 11.70517553 18.00167921
12.54602031 12.20867041 17.75124292
11.56165788 12.23708072 19.97311000
--------------------------------------------------------------------------------------------------------
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 170280. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12469. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
INWAV: cpu time 0.0001: real time 0.0001
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ = 53
(NGX =120 NGY =120 NGZ =168)
gives a total of 80613 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 520.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1595
Maximum index for augmentation-charges 524 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.104
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0272: real time 0.0272
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 2.1606: real time 2.1588
SETDIJ: cpu time 0.0895: real time 0.0893
EDDAV: cpu time 11.2007: real time 11.4523
DOS: cpu time 0.0027: real time 0.0027
--------------------------------------------
LOOP: cpu time 13.4576: real time 13.7071
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1529741E+04 (-0.1224889E+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 = 25681.23915135
-Hartree energ DENC = -38243.83571438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.31573856
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.01376289
eigenvalues EBANDS = -423.11268629
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1529.74119562 eV
energy without entropy = 1529.75495852 energy(sigma->0) = 1529.74578325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 12.5789: real time 12.9315
DOS: cpu time 0.0013: real time 0.0013
--------------------------------------------
LOOP: cpu time 12.5818: real time 12.9345
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2024900E+04 (-0.1942572E+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 = 25681.23915135
-Hartree energ DENC = -38243.83571438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.31573856
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.00331307
eigenvalues EBANDS = -2448.02338709
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.15905534 eV
energy without entropy = -495.15574228 energy(sigma->0) = -495.15795099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 12.6992: real time 13.1890
DOS: cpu time 0.0042: real time 0.0042
--------------------------------------------
LOOP: cpu time 12.7041: real time 13.1939
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1706588E+03 (-0.1657622E+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 = 25681.23915135
-Hartree energ DENC = -38243.83571438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.31573856
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.16676395
eigenvalues EBANDS = -2618.51873578
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -665.81785493 eV
energy without entropy = -665.65109097 energy(sigma->0) = -665.76226694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 14.4381: real time 14.8338
DOS: cpu time 0.0009: real time 0.0009
--------------------------------------------
LOOP: cpu time 14.4394: real time 14.8359
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.8382915E+01 (-0.8325007E+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 = 25681.23915135
-Hartree energ DENC = -38243.83571438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.31573856
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.18571591
eigenvalues EBANDS = -2626.88269909
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.20077019 eV
energy without entropy = -674.01505428 energy(sigma->0) = -674.13886489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 13.1917: real time 13.8583
DOS: cpu time 0.0505: real time 0.0505
CHARGE: cpu time 0.1317: real time 0.1908
MIXING: cpu time 0.0268: real time 0.0282
--------------------------------------------
LOOP: cpu time 13.4013: real time 14.1287
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2081671E+00 (-0.2074886E+00)
number of electron 519.9999990 magnetization
augmentation part -30.8511661 magnetization
Broyden mixing:
rms(total) = 0.41028E+01 rms(broyden)= 0.41025E+01
rms(prec ) = 0.42864E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25681.23915135
-Hartree energ DENC = -38243.83571438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.31573856
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.18742193
eigenvalues EBANDS = -2627.08916012
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.40893724 eV
energy without entropy = -674.22151531 energy(sigma->0) = -674.34646327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.9477: real time 0.9568
SETDIJ: cpu time 0.0473: real time 0.0474
EDDAV: cpu time 10.6221: real time 10.8516
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.2061: real time 0.2726
MIXING: cpu time 0.0693: real time 0.0694
--------------------------------------------
LOOP: cpu time 11.8943: real time 12.1995
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1348117E+02 (-0.2026585E+01)
number of electron 519.9999989 magnetization
augmentation part -30.4620710 magnetization
Broyden mixing:
rms(total) = 0.24407E+01 rms(broyden)= 0.24407E+01
rms(prec ) = 0.25146E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3362
2.3362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25681.23915135
-Hartree energ DENC = -38496.21438372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1199.90101424
PAW double counting = 25091.10499341 -22827.87943113
entropy T*S EENTRO = -0.08836560
eigenvalues EBANDS = -2369.47082385
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -660.92777166 eV
energy without entropy = -660.83940605 energy(sigma->0) = -660.89831646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.7480: real time 0.7503
SETDIJ: cpu time 0.0442: real time 0.0443
EDDAV: cpu time 11.1245: real time 11.9216
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1288: real time 0.1975
MIXING: cpu time 0.0259: real time 0.0259
--------------------------------------------
LOOP: cpu time 12.0729: real time 12.9411
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.3680663E+01 (-0.1721896E+01)
number of electron 519.9999986 magnetization
augmentation part -30.0541899 magnetization
Broyden mixing:
rms(total) = 0.51882E+00 rms(broyden)= 0.51876E+00
rms(prec ) = 0.61959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6031
0.7602 2.4460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25681.23915135
-Hartree energ DENC = -38692.66236661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1178.44472947
PAW double counting = 53081.17637119 -50825.06095978
entropy T*S EENTRO = -0.00695263
eigenvalues EBANDS = -2183.76972452
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.24710835 eV
energy without entropy = -657.24015573 energy(sigma->0) = -657.24479081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.7464: real time 0.7460
SETDIJ: cpu time 0.0495: real time 0.0495
EDDAV: cpu time 11.5015: real time 12.2916
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.2126: real time 0.2885
MIXING: cpu time 0.0281: real time 0.0281
--------------------------------------------
LOOP: cpu time 12.5400: real time 13.4055
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1718038E+00 (-0.4011036E+00)
number of electron 519.9999979 magnetization
augmentation part -30.0539884 magnetization
Broyden mixing:
rms(total) = 0.37283E+00 rms(broyden)= 0.37275E+00
rms(prec ) = 0.54203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2536
2.4567 0.6520 0.6520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25681.23915135
-Hartree energ DENC = -38715.07132554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.97742671
PAW double counting = 57190.55934917 -54934.50746181
entropy T*S EENTRO = 0.05077109
eigenvalues EBANDS = -2163.99407181
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.41891213 eV
energy without entropy = -657.46968322 energy(sigma->0) = -657.43583582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.6870: real time 0.6898
SETDIJ: cpu time 0.0449: real time 0.0449
EDDAV: cpu time 12.8256: real time 13.0281
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1160: real time 0.2424
MIXING: cpu time 0.0216: real time 0.0215
--------------------------------------------
LOOP: cpu time 13.6967: real time 14.0285
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.3186257E+00 (-0.2190544E+00)
number of electron 519.9999981 magnetization
augmentation part -30.0605030 magnetization
Broyden mixing:
rms(total) = 0.22242E+00 rms(broyden)= 0.22237E+00
rms(prec ) = 0.29462E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1646
2.4477 0.9139 0.9139 0.3829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25681.23915135
-Hartree energ DENC = -38717.19753549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.51604974
PAW double counting = 57915.76766676 -55659.51769644
entropy T*S EENTRO = -0.00900154
eigenvalues EBANDS = -2162.14892343
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10028642 eV
energy without entropy = -657.09128487 energy(sigma->0) = -657.09728590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.6429: real time 0.6444
SETDIJ: cpu time 0.0439: real time 0.0439
EDDAV: cpu time 12.8635: real time 13.1927
DOS: cpu time 0.0143: real time 0.0143
CHARGE: cpu time 0.1688: real time 0.3118
MIXING: cpu time 0.0269: real time 0.0269
--------------------------------------------
LOOP: cpu time 13.7617: real time 14.2355
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.2696812E-01 (-0.8663389E-01)
number of electron 519.9999982 magnetization
augmentation part -30.0712146 magnetization
Broyden mixing:
rms(total) = 0.15891E+00 rms(broyden)= 0.15888E+00
rms(prec ) = 0.21398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1351
2.4014 1.2181 1.2181 0.5328 0.3049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25681.23915135
-Hartree energ DENC = -38720.38450157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.36073776
PAW double counting = 58069.42143460 -55812.93085234
entropy T*S EENTRO = -0.01172412
eigenvalues EBANDS = -2159.32819057
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.07331830 eV
energy without entropy = -657.06159418 energy(sigma->0) = -657.06941026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.7238: real time 0.7253
SETDIJ: cpu time 0.0460: real time 0.0460
EDDAV: cpu time 12.4505: real time 12.7305
DOS: cpu time 0.0023: real time 0.0023
CHARGE: cpu time 0.2387: real time 0.4225
MIXING: cpu time 0.0405: real time 0.0407
--------------------------------------------
LOOP: cpu time 13.5029: real time 13.9684
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2340550E-01 (-0.3037998E-01)
number of electron 519.9999981 magnetization
augmentation part -30.0841062 magnetization
Broyden mixing:
rms(total) = 0.89191E-01 rms(broyden)= 0.89176E-01
rms(prec ) = 0.11755E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1140
2.3133 1.4362 1.4362 0.7297 0.4704 0.2978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25681.23915135
-Hartree energ DENC = -38728.62691154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.24488570
PAW double counting = 58002.77536580 -55745.96400234
entropy T*S EENTRO = -0.01087030
eigenvalues EBANDS = -2151.49986219
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.04991280 eV
energy without entropy = -657.03904250 energy(sigma->0) = -657.04628937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 1.0406: real time 1.0880
SETDIJ: cpu time 0.0569: real time 0.0569
EDDAV: cpu time 12.1835: real time 12.9614
DOS: cpu time 0.0128: real time 0.0128
CHARGE: cpu time 0.2850: real time 0.3727
MIXING: cpu time 0.0498: real time 0.0497
--------------------------------------------
LOOP: cpu time 13.6303: real time 14.5431
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.1553941E-03 (-0.1114628E-01)
number of electron 519.9999982 magnetization
augmentation part -30.0882355 magnetization
Broyden mixing:
rms(total) = 0.63308E-01 rms(broyden)= 0.63295E-01
rms(prec ) = 0.93617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0821
2.0205 2.0205 1.4430 0.9110 0.5030 0.3823 0.2949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25681.23915135
-Hartree energ DENC = -38734.36721121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.15983549
PAW double counting = 57846.39918583 -55589.45155793
entropy T*S EENTRO = -0.01799979
eigenvalues EBANDS = -2145.97359228
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.04975741 eV
energy without entropy = -657.03175761 energy(sigma->0) = -657.04375747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 1.2865: real time 1.2860
SETDIJ: cpu time 0.0465: real time 0.0465
EDDAV: cpu time 11.5338: real time 12.3270
DOS: cpu time 0.0007: real time 0.0009
CHARGE: cpu time 0.2505: real time 0.2811
MIXING: cpu time 0.0577: real time 0.0578
--------------------------------------------
LOOP: cpu time 13.1772: real time 14.0006
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.2541259E-02 (-0.4851635E-02)
number of electron 519.9999982 magnetization
augmentation part -30.0911734 magnetization
Broyden mixing:
rms(total) = 0.42059E-01 rms(broyden)= 0.42050E-01
rms(prec ) = 0.62556E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0523
2.1959 2.1959 1.3057 1.0362 0.5350 0.5350 0.3265 0.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25681.23915135
-Hartree energ DENC = -38740.01850186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.04786813
PAW double counting = 57689.45835913 -55432.41971723
entropy T*S EENTRO = -0.02354757
eigenvalues EBANDS = -2140.51719395
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.04721615 eV
energy without entropy = -657.02366858 energy(sigma->0) = -657.03936696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.9607: real time 0.9611
SETDIJ: cpu time 0.0497: real time 0.0497
EDDAV: cpu time 12.0977: real time 12.4456
DOS: cpu time 0.0068: real time 0.0068
CHARGE: cpu time 0.2889: real time 0.3233
MIXING: cpu time 0.0466: real time 0.0466
--------------------------------------------
LOOP: cpu time 13.4519: real time 13.8345
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.2500571E-02 (-0.2020329E-02)
number of electron 519.9999982 magnetization
augmentation part -30.0929138 magnetization
Broyden mixing:
rms(total) = 0.26019E-01 rms(broyden)= 0.26014E-01
rms(prec ) = 0.36291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0928
2.4094 2.4094 1.2813 1.2813 0.9065 0.4800 0.4800 0.3062 0.2814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25681.23915135
-Hartree energ DENC = -38744.35646695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.94209431
PAW double counting = 57602.16878202 -55345.08911004
entropy T*S EENTRO = -0.01925868
eigenvalues EBANDS = -2136.32782109
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.04471557 eV
energy without entropy = -657.02545689 energy(sigma->0) = -657.03829601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 1.1136: real time 1.1156
SETDIJ: cpu time 0.0585: real time 0.0586
EDDAV: cpu time 11.9301: real time 12.3126
DOS: cpu time 0.0013: real time 0.0013
CHARGE: cpu time 0.1540: real time 0.2460
MIXING: cpu time 0.1140: real time 0.1142
--------------------------------------------
LOOP: cpu time 13.3847: real time 13.8618
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1516467E-03 (-0.8720242E-03)
number of electron 519.9999982 magnetization
augmentation part -30.0932121 magnetization
Broyden mixing:
rms(total) = 0.19100E-01 rms(broyden)= 0.19098E-01
rms(prec ) = 0.27347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1333
2.6559 2.6559 1.4760 1.4760 0.9700 0.5532 0.5532 0.4076 0.3010 0.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25681.23915135
-Hartree energ DENC = -38750.04266072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.78769137
PAW double counting = 57493.70485966 -55236.59558323
entropy T*S EENTRO = -0.02046069
eigenvalues EBANDS = -2130.82458434
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.04486722 eV
energy without entropy = -657.02440653 energy(sigma->0) = -657.03804699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 1.2221: real time 1.2227
SETDIJ: cpu time 0.0462: real time 0.0461
EDDAV: cpu time 11.8171: real time 12.3887
DOS: cpu time 0.0014: real time 0.0171
CHARGE: cpu time 0.2257: real time 0.3254
MIXING: cpu time 0.0479: real time 0.0479
--------------------------------------------
LOOP: cpu time 13.3705: real time 14.0582
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1944117E-03 (-0.4970158E-03)
number of electron 519.9999982 magnetization
augmentation part -30.0922284 magnetization
Broyden mixing:
rms(total) = 0.10679E-01 rms(broyden)= 0.10678E-01
rms(prec ) = 0.17332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1585
3.0775 2.6345 1.6197 1.6197 0.8976 0.8976 0.5429 0.4699 0.3983 0.3025
0.2830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25681.23915135
-Hartree energ DENC = -38755.17209046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.65964270
PAW double counting = 57402.88194713 -55145.76061173
entropy T*S EENTRO = -0.02142575
eigenvalues EBANDS = -2125.83449159
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.04506163 eV
energy without entropy = -657.02363588 energy(sigma->0) = -657.03791972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 1.0965: real time 1.0958
SETDIJ: cpu time 0.0672: real time 0.0672
EDDAV: cpu time 11.9222: real time 12.2436
DOS: cpu time 0.0021: real time 0.0021
CHARGE: cpu time 0.0967: real time 0.2472
MIXING: cpu time 0.0392: real time 0.0977
--------------------------------------------
LOOP: cpu time 13.2251: real time 13.7549
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9890021E-03 (-0.2001740E-03)
number of electron 519.9999982 magnetization
augmentation part -30.0907736 magnetization
Broyden mixing:
rms(total) = 0.61478E-02 rms(broyden)= 0.61470E-02
rms(prec ) = 0.10936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1366
3.2263 2.5665 1.6360 1.6360 0.9588 0.9588 0.6540 0.5670 0.4641 0.3863
0.3025 0.2827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25681.23915135
-Hartree energ DENC = -38760.03287221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.55822055
PAW double counting = 57347.37039167 -55090.24965870
entropy T*S EENTRO = -0.01984650
eigenvalues EBANDS = -2121.07709782
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.04605064 eV
energy without entropy = -657.02620414 energy(sigma->0) = -657.03943514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.8214: real time 0.8210
SETDIJ: cpu time 0.0477: real time 0.0477
EDDAV: cpu time 12.3465: real time 12.7149
DOS: cpu time 0.0020: real time 0.0020
CHARGE: cpu time 0.1888: real time 0.2185
MIXING: cpu time 0.1006: real time 0.1007
--------------------------------------------
LOOP: cpu time 13.5081: real time 13.9068
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.8512020E-03 (-0.5272508E-04)
number of electron 519.9999982 magnetization
augmentation part -30.0903664 magnetization
Broyden mixing:
rms(total) = 0.49090E-02 rms(broyden)= 0.49085E-02
rms(prec ) = 0.86646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1529
3.4426 2.4912 1.8286 1.6642 1.1645 1.1645 0.7561 0.5819 0.2827 0.3025
0.4618 0.4618 0.3848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25681.23915135
-Hartree energ DENC = -38761.86032938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.53038744
PAW double counting = 57336.96843041 -55079.84741995
entropy T*S EENTRO = -0.02175337
eigenvalues EBANDS = -2119.27669558
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.04690184 eV
energy without entropy = -657.02514847 energy(sigma->0) = -657.03965072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.6778: real time 0.6782
SETDIJ: cpu time 0.0663: real time 0.0663
EDDAV: cpu time 11.4670: real time 11.7244
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1153: real time 0.2072
MIXING: cpu time 0.0360: real time 0.0362
--------------------------------------------
LOOP: cpu time 12.3649: real time 12.7148
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1551180E-02 (-0.2912375E-04)
number of electron 519.9999982 magnetization
augmentation part -30.0899038 magnetization
Broyden mixing:
rms(total) = 0.30023E-02 rms(broyden)= 0.30021E-02
rms(prec ) = 0.59202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1874
3.7597 2.4231 2.0818 1.7184 1.2649 1.2649 0.8731 0.7579 0.5918 0.2827
0.3025 0.4598 0.4598 0.3828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25681.23915135
-Hartree energ DENC = -38764.26360659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.50667327
PAW double counting = 57328.57195033 -55071.44912907
entropy T*S EENTRO = -0.02024721
eigenvalues EBANDS = -2116.90200068
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.04845302 eV
energy without entropy = -657.02820581 energy(sigma->0) = -657.04170395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.6340: real time 0.7094
SETDIJ: cpu time 0.0454: real time 0.0453
EDDAV: cpu time 11.6503: real time 11.8317
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.2580: real time 0.3395
MIXING: cpu time 0.0497: real time 0.0497
--------------------------------------------
LOOP: cpu time 12.6389: real time 12.9771
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1552609E-02 (-0.2275220E-04)
number of electron 519.9999982 magnetization
augmentation part -30.0897225 magnetization
Broyden mixing:
rms(total) = 0.27142E-02 rms(broyden)= 0.27139E-02
rms(prec ) = 0.46419E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2087
4.1423 2.4656 2.4656 1.6679 1.5082 1.0715 1.0715 0.7897 0.5896 0.4875
0.4875 0.2827 0.3025 0.3810 0.4171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25681.23915135
-Hartree energ DENC = -38766.12228263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.49550253
PAW double counting = 57324.44732035 -55067.32169948
entropy T*S EENTRO = -0.02141266
eigenvalues EBANDS = -2115.05768215
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.05000563 eV
energy without entropy = -657.02859297 energy(sigma->0) = -657.04286807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.8406: real time 0.8410
SETDIJ: cpu time 0.0434: real time 0.0434
EDDAV: cpu time 11.5753: real time 11.8779
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.2205: real time 0.2845
MIXING: cpu time 0.0590: real time 0.0590
--------------------------------------------
LOOP: cpu time 12.7403: real time 13.1072
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1436864E-02 (-0.1576123E-04)
number of electron 519.9999982 magnetization
augmentation part -30.0895597 magnetization
Broyden mixing:
rms(total) = 0.19161E-02 rms(broyden)= 0.19158E-02
rms(prec ) = 0.29467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2468
4.5600 2.5876 2.5876 1.6785 1.6785 1.1738 1.1738 0.7991 0.7991 0.5786
0.2827 0.3025 0.4765 0.4664 0.3818 0.4223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25681.23915135
-Hartree energ DENC = -38767.68696803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.49063287
PAW double counting = 57326.41661939 -55069.28991039
entropy T*S EENTRO = -0.02104645
eigenvalues EBANDS = -2113.50075762
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.05144249 eV
energy without entropy = -657.03039604 energy(sigma->0) = -657.04442701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.9091: real time 0.9105
SETDIJ: cpu time 0.0478: real time 0.0478
EDDAV: cpu time 9.8864: real time 10.5902
DOS: cpu time 0.0126: real time 0.0125
CHARGE: cpu time 0.1425: real time 0.2568
MIXING: cpu time 0.0453: real time 0.0453
--------------------------------------------
LOOP: cpu time 11.0447: real time 11.8642
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.8684189E-03 (-0.9428563E-05)
number of electron 519.9999982 magnetization
augmentation part -30.0895063 magnetization
Broyden mixing:
rms(total) = 0.14921E-02 rms(broyden)= 0.14919E-02
rms(prec ) = 0.22732E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2837
5.2024 2.9066 2.4674 1.8079 1.8079 1.2660 1.2660 0.8428 0.8428 0.2827
0.3025 0.5687 0.5327 0.4942 0.4497 0.3814 0.4009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25681.23915135
-Hartree energ DENC = -38768.49886729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.49184507
PAW double counting = 57328.73676840 -55071.60987432
entropy T*S EENTRO = -0.02067535
eigenvalues EBANDS = -2112.68907075
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.05231091 eV
energy without entropy = -657.03163555 energy(sigma->0) = -657.04541912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 1.0654: real time 1.0669
SETDIJ: cpu time 0.0790: real time 0.0790
EDDAV: cpu time 8.7032: real time 9.1885
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1191: real time 0.2283
MIXING: cpu time 0.0451: real time 0.1058
--------------------------------------------
LOOP: cpu time 10.0133: real time 10.6701
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.5545113E-03 (-0.4875523E-05)
number of electron 519.9999982 magnetization
augmentation part -30.0895326 magnetization
Broyden mixing:
rms(total) = 0.74881E-03 rms(broyden)= 0.74863E-03
rms(prec ) = 0.11566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3535
6.3579 3.1200 2.3497 2.0468 1.9098 1.2813 1.2813 0.9314 0.9314 0.8278
0.5841 0.2827 0.3025 0.4779 0.4779 0.4356 0.3793 0.3857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25681.23915135
-Hartree energ DENC = -38769.00779755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.49358179
PAW double counting = 57329.61448038 -55072.48747108
entropy T*S EENTRO = -0.02104056
eigenvalues EBANDS = -2112.17870829
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.05286542 eV
energy without entropy = -657.03182486 energy(sigma->0) = -657.04585190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.6677: real time 0.7092
SETDIJ: cpu time 0.0492: real time 0.0492
EDDAV: cpu time 8.6148: real time 9.1483
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.0833: real time 0.1855
MIXING: cpu time 0.0432: real time 0.0788
--------------------------------------------
LOOP: cpu time 9.4604: real time 10.1754
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.3170893E-03 (-0.1905198E-05)
number of electron 519.9999982 magnetization
augmentation part -30.0895836 magnetization
Broyden mixing:
rms(total) = 0.51727E-03 rms(broyden)= 0.51720E-03
rms(prec ) = 0.77047E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3553
6.8775 3.1608 2.2711 2.2711 1.8786 1.2045 1.2045 1.1502 0.9566 0.8503
0.6004 0.5877 0.2827 0.3025 0.4879 0.4791 0.4315 0.3843 0.3702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25681.23915135
-Hartree energ DENC = -38769.28008019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.49411032
PAW double counting = 57328.96594816 -55071.83880351
entropy T*S EENTRO = -0.02098685
eigenvalues EBANDS = -2111.90640327
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.05318251 eV
energy without entropy = -657.03219566 energy(sigma->0) = -657.04618689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.7558: real time 1.0068
SETDIJ: cpu time 0.0621: real time 0.0621
EDDAV: cpu time 7.7931: real time 8.1959
DOS: cpu time 0.0102: real time 0.0102
CHARGE: cpu time 0.1481: real time 0.3010
MIXING: cpu time 0.0783: real time 0.0784
--------------------------------------------
LOOP: cpu time 8.8489: real time 9.6556
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1404937E-03 (-0.4920926E-06)
number of electron 519.9999982 magnetization
augmentation part -30.0896101 magnetization
Broyden mixing:
rms(total) = 0.35265E-03 rms(broyden)= 0.35262E-03
rms(prec ) = 0.52514E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3960
7.3246 3.1637 2.4076 2.1708 2.1708 1.4218 1.4218 1.1296 1.1296 0.8680
0.8680 0.5879 0.2827 0.3025 0.5021 0.5021 0.4748 0.4322 0.3846 0.3741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25681.23915135
-Hartree energ DENC = -38769.37640647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.49389992
PAW double counting = 57328.04151066 -55070.91439107
entropy T*S EENTRO = -0.02099888
eigenvalues EBANDS = -2111.81039080
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.05332300 eV
energy without entropy = -657.03232413 energy(sigma->0) = -657.04632338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.7201: real time 0.7338
SETDIJ: cpu time 0.0438: real time 0.0756
EDDAV: cpu time 8.2108: real time 8.5367
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.2029: real time 0.3470
MIXING: cpu time 0.0622: real time 0.0621
--------------------------------------------
LOOP: cpu time 9.2450: real time 9.7605
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1425267E-03 (-0.6040099E-06)
number of electron 519.9999982 magnetization
augmentation part -30.0896173 magnetization
Broyden mixing:
rms(total) = 0.22031E-03 rms(broyden)= 0.22030E-03
rms(prec ) = 0.34242E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4348
7.6969 3.3759 2.5057 2.4145 2.4145 1.5486 1.5486 1.1175 1.1175 0.8913
0.8913 0.7573 0.6024 0.2827 0.3025 0.5251 0.4748 0.4748 0.4313 0.3838
0.3733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25681.23915135
-Hartree energ DENC = -38769.44229345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.49336136
PAW double counting = 57326.96264338 -55069.83585166
entropy T*S EENTRO = -0.02096744
eigenvalues EBANDS = -2111.74488846
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.05346553 eV
energy without entropy = -657.03249809 energy(sigma->0) = -657.04647638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 1.2586: real time 1.2575
SETDIJ: cpu time 0.0698: real time 0.0697
EDDAV: cpu time 8.2476: real time 8.6028
DOS: cpu time 0.0194: real time 0.0194
CHARGE: cpu time 0.1758: real time 0.3144
MIXING: cpu time 0.0570: real time 0.0568
--------------------------------------------
LOOP: cpu time 9.8300: real time 10.3324
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.7338973E-04 (-0.4068812E-06)
number of electron 519.9999982 magnetization
augmentation part -30.0896251 magnetization
Broyden mixing:
rms(total) = 0.15933E-03 rms(broyden)= 0.15931E-03
rms(prec ) = 0.23826E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4426
7.9623 3.6815 2.6072 2.4578 2.4578 1.5886 1.5886 1.1489 1.1489 1.0645
0.8374 0.8374 0.5945 0.2827 0.3025 0.5352 0.5004 0.4826 0.4719 0.4295
0.3839 0.3729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25681.23915135
-Hartree energ DENC = -38769.46820112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.49337261
PAW double counting = 57326.78114902 -55069.65457057
entropy T*S EENTRO = -0.02100219
eigenvalues EBANDS = -2111.71879494
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.05353892 eV
energy without entropy = -657.03253673 energy(sigma->0) = -657.04653819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 1.0048: real time 1.0243
SETDIJ: cpu time 0.0729: real time 0.0728
EDDAV: cpu time 7.9035: real time 8.2715
DOS: cpu time 0.0014: real time 0.0014
CHARGE: cpu time 0.1485: real time 0.2840
MIXING: cpu time 0.0628: real time 0.1610
--------------------------------------------
LOOP: cpu time 9.1953: real time 9.8281
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2683119E-04 (-0.1744357E-06)
number of electron 519.9999982 magnetization
augmentation part -30.0896297 magnetization
Broyden mixing:
rms(total) = 0.10389E-03 rms(broyden)= 0.10388E-03
rms(prec ) = 0.14833E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4522
8.0758 3.7550 2.9991 2.4663 2.3020 1.6587 1.6587 1.2448 1.2448 1.1170
0.8816 0.8816 0.7854 0.6004 0.2827 0.3025 0.5397 0.4797 0.4797 0.4568
0.4311 0.3839 0.3732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25681.23915135
-Hartree energ DENC = -38769.47942105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.49348720
PAW double counting = 57326.64180445 -55069.51527567
entropy T*S EENTRO = -0.02099264
eigenvalues EBANDS = -2111.70744712
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.05356575 eV
energy without entropy = -657.03257311 energy(sigma->0) = -657.04656820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 1.3099: real time 1.3358
SETDIJ: cpu time 0.0481: real time 0.0481
EDDAV: cpu time 7.3014: real time 7.7976
DOS: cpu time 0.0074: real time 0.0076
CHARGE: cpu time 0.1914: real time 0.3386
MIXING: cpu time 0.1113: real time 0.1112
--------------------------------------------
LOOP: cpu time 8.9716: real time 9.6409
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1029321E-04 (-0.7985187E-07)
number of electron 519.9999982 magnetization
augmentation part -30.0896320 magnetization
Broyden mixing:
rms(total) = 0.68488E-04 rms(broyden)= 0.68483E-04
rms(prec ) = 0.10142E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4755
8.2136 4.1280 3.3663 2.4696 1.8515 1.8515 1.8726 1.6274 1.2101 1.2101
0.9305 0.9305 0.8074 0.6318 0.2827 0.3025 0.5786 0.5477 0.4819 0.4650
0.4650 0.4298 0.3840 0.3732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25681.23915135
-Hartree energ DENC = -38769.48702184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.49343275
PAW double counting = 57326.21846485 -55069.09185623
entropy T*S EENTRO = -0.02099845
eigenvalues EBANDS = -2111.69998510
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.05357604 eV
energy without entropy = -657.03257760 energy(sigma->0) = -657.04657656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 1.1982: real time 1.1994
SETDIJ: cpu time 0.0720: real time 0.0726
EDDAV: cpu time 6.9741: real time 7.2444
DOS: cpu time 0.0008: real time 0.0008
--------------------------------------------
LOOP: cpu time 8.2461: real time 8.5183
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.5601119E-05 (-0.7259820E-07)
number of electron 519.9999982 magnetization
augmentation part -30.0896320 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25681.23915135
-Hartree energ DENC = -38769.49447234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.49336882
PAW double counting = 57325.99631868 -55068.86963029
entropy T*S EENTRO = -0.02098477
eigenvalues EBANDS = -2111.69269759
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.05358164 eV
energy without entropy = -657.03259688 energy(sigma->0) = -657.04658672
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -88.5778 2 -88.3189 3 -88.0634 4 -88.6315 5 -88.5844
6 -88.3163 7 -88.4046 8 -88.9451 9 -88.7569 10 -88.3134
11 -88.0407 12 -88.6681 13 -88.3459 14 -88.2878 15 -88.4461
16 -88.3316 17 -88.8284 18 -88.3287 19 -88.0239 20 -88.7389
21 -88.5806 22 -88.3320 23 -88.3553 24 -89.0916 25 -88.5776
26 -88.3192 27 -88.0354 28 -88.6892 29 -88.3940 30 -88.3238
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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 0.2310: real time 0.2849
FORLOC: cpu time 0.8313: real time 0.8318
FORNL : cpu time 1.7483: real time 1.8162
STRESS: cpu time 3.9547: real time 4.4392
FORCOR: cpu time 3.1865: real time 3.1935
FORHAR: cpu time 2.3188: real time 2.3263
MIXING: cpu time 0.2649: real time 0.2670
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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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Total -25.3488159 29.5816851 -8.6766885 1.0713763 0.2768790 -0.9830765
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 250.00
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-----------------------------------------------------------------------------------------------
0.320E+01 0.808E+00 -.596E+02 -.657E-12 0.302E-13 0.124E-11 -.313E+01 -.833E+00 0.596E+02 -.116E-04 0.989E-04 0.239E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.97475 2.01395 12.55022 0.010009 0.005588 -0.016235
2.88116 1.92242 8.41868 -0.083115 0.033415 -0.005572
0.96102 1.92242 7.04609 -0.053717 -0.075639 -0.073392
2.92895 2.05768 13.94306 -0.001291 0.005827 -0.017271
0.96172 0.01182 11.20734 0.006811 0.001958 -0.011642
2.88116 0.00228 9.77539 -0.426356 0.009154 -0.031768
0.96102 0.00228 5.67248 0.036804 -0.003397 0.054310
2.01229 0.06311 14.72975 -0.049774 0.004883 -0.046159
0.98135 5.75466 12.62611 0.008498 -0.004540 -0.001500
2.88116 5.76269 8.41868 0.002758 -0.011455 0.002690
0.96102 5.76269 7.04609 -0.021359 -0.013087 -0.010968
2.97316 5.62657 13.95014 -0.001301 -0.000365 0.004967
0.96389 3.89453 11.14732 0.004575 0.003492 -0.010875
2.88116 3.84255 9.77539 -0.047993 -0.001238 -0.043565
0.96102 3.84255 5.67248 0.050124 0.039461 0.119915
3.52340 3.83338 15.41291 0.000396 0.002446 -0.001692
0.97008 9.58144 12.56489 -0.004245 -0.005452 0.008518
2.88116 9.60296 8.41868 -0.013437 0.024112 0.009962
0.96102 9.60296 7.04609 -0.019332 0.032313 -0.012018
2.95134 9.56773 13.87434 0.000253 0.000029 -0.000294
0.96494 7.65449 11.20196 0.001110 -0.002033 -0.001585
2.88116 7.68282 9.77539 -0.298981 -0.059133 -0.022816
0.96102 7.68282 5.67248 -0.008162 0.000569 -0.069357
3.95627 7.61283 14.63608 0.000409 0.000278 -0.004961
0.96055 13.34413 12.49223 -0.000789 0.003775 -0.011800
2.88116 13.44323 8.41868 -0.101950 -0.019448 -0.003399
0.96102 13.44323 7.04609 -0.039320 0.029523 -0.058474
2.87874 13.43765 13.86965 0.002315 -0.002508 -0.008084
0.95994 11.45691 11.12613 0.001066 -0.001536 -0.000226
2.88116 11.52309 9.77539 0.032145 0.003582 -0.071903
0.96102 11.52309 5.67248 0.068123 -0.024533 0.077752
3.96226 11.51175 14.64072 0.002961 -0.002250 -0.002534
4.78732 1.84027 12.50457 -0.002266 0.001166 -0.006167
6.72143 1.92242 8.41868 0.094471 0.011286 -0.000619
4.80129 1.92242 7.04609 -0.000398 0.001873 0.005127
6.73918 1.91915 13.84581 -0.003263 -0.001068 -0.009988
4.79877 0.01628 11.07269 -0.002268 0.000552 0.000504
6.72143 0.00228 9.77539 0.346769 -0.006115 -0.057377
4.80129 0.00228 5.67248 0.019090 -0.001914 -0.026717
7.67927 15.30913 14.70145 0.006026 0.007648 -0.002361
4.80437 5.75137 12.41633 -0.005557 -0.000956 0.001068
6.72143 5.76269 8.41868 0.011677 -0.012814 -0.006430
4.80129 5.76269 7.04609 -0.012493 -0.009904 -0.074469
6.65421 5.89825 13.92013 0.002545 -0.000411 -0.000099
4.79491 3.78512 11.13533 0.001174 -0.000364 -0.004890
6.72143 3.84255 9.77539 -0.008741 0.040355 0.029354
4.80129 3.84255 5.67248 0.034391 0.011471 0.018098
5.75475 3.88751 14.66056 0.001254 0.000659 -0.008153
4.85678 9.62083 12.39535 -0.001085 0.001400 -0.002958
6.72143 9.60296 8.41868 -0.005779 -0.034061 -0.007318
4.80129 9.60296 7.04609 0.011575 0.012421 -0.064365
6.60920 9.58280 13.95862 0.001126 -0.003324 -0.000591
4.80480 7.68194 11.08254 -0.000803 0.000617 0.000309
6.72143 7.68282 9.77539 0.336596 0.021387 -0.064442
4.80129 7.68282 5.67248 0.015243 -0.004487 0.124926
6.16738 7.71067 15.37849 -0.001815 -0.005114 0.000465
4.81987 13.54164 12.50263 0.001240 -0.002182 -0.003713
6.72143 13.44323 8.41868 0.093309 -0.030984 0.006205
4.80129 13.44323 7.04609 0.021028 0.005507 0.014130
6.69207 13.33322 13.92596 0.004894 0.007452 -0.004095
4.80610 11.58993 11.13404 0.003835 0.000339 -0.003096
6.72143 11.52309 9.77539 0.071034 0.007551 0.013715
4.80129 11.52309 5.67248 -0.029888 -0.011592 0.008920
6.18333 11.49090 15.33439 -0.005671 0.001438 -0.014951
8.66515 2.02198 12.48048 -0.000089 0.004007 -0.001645
10.56170 1.92242 8.41868 -0.100732 -0.000769 -0.040566
8.64156 1.92242 7.04609 0.031924 -0.026313 -0.082150
10.50592 1.80498 13.93702 -0.005294 -0.006253 -0.006855
8.64043 0.00519 11.19413 -0.000190 0.010122 -0.005090
10.56170 0.00228 9.77539 -0.213526 -0.023957 0.107740
8.64156 0.00228 5.67248 -0.021073 0.003613 0.062480
9.91215 0.01678 15.39740 0.003420 0.004780 0.010408
8.64433 5.79638 12.61237 -0.001009 -0.005561 0.001663
10.56170 5.76269 8.41868 0.009061 0.014791 0.015240
8.64156 5.76269 7.04609 0.019414 -0.008688 -0.026579
10.64479 5.88912 13.90568 -0.000307 0.000347 -0.008948
8.64552 3.92799 11.14272 0.002888 -0.000652 0.000065
10.56170 3.84255 9.77539 0.096929 0.036980 0.086865
8.64156 3.84255 5.67248 -0.043911 0.005895 0.101190
11.44130 3.82695 14.62213 0.009384 0.001171 -0.015595
8.61184 9.59018 12.64715 0.004894 -0.003608 -0.005061
10.56170 9.60296 8.41868 0.004153 -0.050400 -0.003762
8.64156 9.60296 7.04609 -0.005784 0.016431 -0.022549
10.63233 9.46940 13.91053 -0.004331 -0.005925 -0.013572
8.63443 7.70217 11.20303 0.000253 -0.008977 0.002296
10.56170 7.68282 9.77539 -0.373243 0.014185 -0.035690
8.64156 7.68282 5.67248 0.005721 -0.023373 -0.020150
11.12666 7.67581 15.42345 -0.002875 -0.000927 -0.006719
8.63249 13.36578 12.52043 0.004267 0.004294 -0.005504
10.56170 13.44323 8.41868 -0.115484 -0.061217 -0.057527
8.64156 13.44323 7.04609 0.014295 0.077423 -0.070750
10.50081 13.57511 13.95539 -0.013107 0.014866 -0.005777
8.64118 11.45492 11.16092 -0.000627 -0.000557 -0.006736
10.56170 11.52309 9.77539 0.003248 0.077705 0.113779
8.64156 11.52309 5.67248 0.027202 -0.013699 0.108501
11.26073 11.53163 14.78034 -0.017987 0.005357 -0.083662
12.48266 1.82695 12.57739 -0.014652 -0.006660 -0.007023
14.40197 1.92242 8.41868 0.098333 0.059669 -0.043444
12.48183 1.92242 7.04609 -0.008136 -0.013476 0.051604
14.42437 1.91816 13.94920 0.006994 -0.021069 0.016360
12.48625 0.00292 11.09435 -0.007226 -0.002086 -0.012688
14.40197 0.00228 9.77539 0.269875 0.004112 0.141423
12.48183 0.00228 5.67248 -0.012215 -0.005571 -0.010614
15.11837 0.03029 15.17839 -0.019399 -0.005439 0.090768
12.46501 5.75363 12.38937 -0.002868 -0.007690 -0.004687
14.40197 5.76269 8.41868 -0.007678 0.028075 0.009810
12.48183 5.76269 7.04609 -0.013742 0.001279 -0.047752
14.32664 5.65462 13.89228 -0.007945 -0.003541 0.000147
12.48707 3.75823 11.15028 -0.008154 -0.003831 -0.004610
14.40197 3.84255 9.77539 0.005935 -0.072085 0.101249
12.48183 3.84255 5.67248 0.006035 0.049961 -0.026337
13.69524 3.80245 15.17343 0.004551 -0.008687 0.015981
12.44170 9.63284 12.39179 -0.005513 -0.008916 -0.017454
14.40197 9.60296 8.41868 0.005656 -0.004322 0.021637
12.48183 9.60296 7.04609 0.024895 0.006516 -0.043331
14.33741 9.59764 13.85153 -0.003315 -0.020801 -0.015965
12.47948 7.68976 11.07662 -0.001541 -0.012097 -0.006873
14.40197 7.68282 9.77539 0.301822 -0.039377 0.000519
12.48183 7.68282 5.67248 0.000319 -0.000840 0.096890
13.32980 7.63126 14.60739 -0.008540 0.003723 -0.000778
12.47166 13.52319 12.59110 -0.006959 0.004534 -0.010797
14.40197 13.44323 8.41868 0.117995 -0.015782 -0.030170
12.48183 13.44323 7.04609 0.022975 0.014059 0.051828
14.45866 13.52723 13.92601 0.013565 0.028555 0.005937
12.47898 11.61221 11.14644 -0.003908 -0.005800 -0.015937
14.40197 11.52309 9.77539 -0.109072 0.025896 0.018228
12.48183 11.52309 5.67248 -0.023338 -0.045690 -0.036926
13.54795 11.56291 14.78483 0.011160 0.005917 -0.091116
11.53145 11.59155 18.63113 -0.071346 -0.337363 0.390321
11.86155 10.14592 18.84795 -0.006541 -0.014919 -0.137845
10.18062 11.70518 18.00168 -0.058351 0.048903 -0.052246
12.54602 12.20867 17.75124 0.224091 0.171405 -0.168253
11.56166 12.23708 19.97311 -0.085729 0.170720 0.086759
-----------------------------------------------------------------------------------
total drift: 0.064889 -0.025049 -0.006298
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -657.0535816449 eV
energy without entropy= -657.0325968784 energy(sigma->0) = -657.04658672
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 2.2152: real time 2.2332
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 375.2559: real time 392.2808
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 0.734 0.889 0.066 1.689
2 0.730 0.912 0.064 1.706
3 0.729 0.922 0.061 1.712
4 0.730 0.901 0.063 1.695
5 0.726 0.890 0.055 1.672
6 0.726 0.930 0.062 1.718
7 0.827 0.719 0.030 1.577
8 0.774 0.840 0.051 1.665
9 0.721 0.902 0.058 1.681
10 0.730 0.912 0.064 1.706
11 0.729 0.922 0.061 1.712
12 0.731 0.900 0.063 1.695
13 0.727 0.928 0.060 1.715
14 0.725 0.931 0.062 1.718
15 0.828 0.718 0.030 1.576
16 0.797 0.808 0.046 1.650
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 0.907 0.058 1.691
22 0.727 0.928 0.062 1.717
23 0.828 0.719 0.031 1.578
24 0.780 0.820 0.057 1.657
25 0.732 0.905 0.067 1.705
26 0.729 0.913 0.064 1.706
27 0.729 0.922 0.061 1.712
28 0.727 0.925 0.062 1.713
29 0.724 0.939 0.062 1.726
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 1.651
33 0.730 0.915 0.068 1.713
34 0.730 0.912 0.064 1.707
35 0.728 0.922 0.061 1.712
36 0.726 0.927 0.060 1.714
37 0.728 0.961 0.067 1.756
38 0.726 0.931 0.062 1.719
39 0.829 0.719 0.030 1.578
40 0.783 0.813 0.051 1.647
41 0.738 0.900 0.071 1.709
42 0.730 0.912 0.064 1.706
43 0.728 0.922 0.061 1.712
44 0.731 0.902 0.064 1.698
45 0.728 0.923 0.062 1.714
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 1.646
49 0.744 0.899 0.073 1.715
50 0.729 0.912 0.064 1.706
51 0.728 0.922 0.061 1.712
52 0.728 0.890 0.064 1.682
53 0.728 0.948 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 0.909 0.067 1.709
58 0.729 0.913 0.064 1.707
59 0.728 0.922 0.061 1.712
60 0.730 0.901 0.063 1.695
61 0.726 0.927 0.062 1.715
62 0.726 0.929 0.062 1.716
63 0.829 0.719 0.030 1.578
64 0.790 0.819 0.046 1.655
65 0.730 0.912 0.067 1.709
66 0.731 0.911 0.064 1.706
67 0.729 0.921 0.062 1.712
68 0.730 0.902 0.064 1.695
69 0.725 0.898 0.057 1.680
70 0.727 0.926 0.061 1.714
71 0.827 0.720 0.030 1.577
72 0.790 0.815 0.045 1.650
73 0.722 0.906 0.059 1.686
74 0.730 0.912 0.064 1.706
75 0.729 0.922 0.062 1.712
76 0.730 0.905 0.064 1.699
77 0.725 0.931 0.061 1.717
78 0.726 0.926 0.062 1.714
79 0.827 0.719 0.030 1.576
80 0.775 0.837 0.053 1.665
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 1.717
87 0.828 0.719 0.030 1.578
88 0.805 0.796 0.046 1.647
89 0.732 0.899 0.065 1.696
90 0.731 0.912 0.064 1.706
91 0.729 0.922 0.061 1.712
92 0.730 0.896 0.065 1.691
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 1.678
97 0.735 0.887 0.066 1.687
98 0.731 0.911 0.064 1.706
99 0.728 0.922 0.061 1.712
100 0.729 0.896 0.064 1.689
101 0.736 0.935 0.062 1.733
102 0.726 0.926 0.062 1.714
103 0.829 0.719 0.030 1.578
104 0.766 0.859 0.046 1.672
105 0.741 0.899 0.073 1.712
106 0.730 0.912 0.064 1.706
107 0.729 0.922 0.061 1.712
108 0.732 0.910 0.063 1.705
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 0.773 0.848 0.046 1.667
113 0.746 0.893 0.073 1.712
114 0.730 0.912 0.064 1.706
115 0.729 0.922 0.061 1.712
116 0.730 0.926 0.061 1.717
117 0.729 0.953 0.065 1.748
118 0.726 0.928 0.062 1.716
119 0.827 0.719 0.030 1.576
120 0.785 0.807 0.056 1.648
121 0.736 0.878 0.065 1.679
122 0.730 0.912 0.064 1.706
123 0.728 0.922 0.061 1.712
124 0.729 0.906 0.065 1.700
125 0.727 0.918 0.062 1.707
126 0.725 0.930 0.062 1.717
127 0.829 0.719 0.030 1.578
128 0.765 0.861 0.052 1.677
129 0.703 1.024 0.102 1.829
130 0.140 0.001 0.000 0.140
131 0.140 0.001 0.000 0.140
132 0.142 0.001 0.000 0.143
133 0.140 0.001 0.000 0.141
--------------------------------------------------
tot 97.01 113.67 7.42 218.10
total amount of memory used by VASP MPI-rank0 170280. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12469. 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): 562.809
User time (sec): 509.582
System time (sec): 53.226
Elapsed time (sec): 596.717
Maximum memory used (kb): 634320.
Average memory used (kb): 0.
Minor page faults: 227818
Major page faults: 0
Voluntary context switches: 13547