vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.06.20 20:19:30
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 7.94, 16.07] = [ 17.64, 72.34] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 7.937 159.560 0.97E-04 0.31E-03 0.13E-06
0 7 7.937 115.863 0.95E-04 0.31E-03 0.13E-06
1 7 7.937 88.339 0.40E-03 0.66E-03 0.12E-06
1 7 7.937 48.592 0.39E-03 0.64E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 7.87, 16.08] = [ 17.33, 72.37] Ry
Optimized for a Real-space Cutoff 1.85 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 7.867 18.925 0.30E-03 0.75E-03 0.10E-05
0 9 7.867 11.611 0.29E-03 0.73E-03 0.99E-06
1 8 7.867 4.196 0.27E-03 0.13E-02 0.91E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0052 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0868 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.064 0.131 0.600- 13 2.34 100 2.36 4 2.40 5 2.41
2 0.188 0.125 0.403- 6 2.35 14 2.35 3 2.36 35 2.36
3 0.063 0.125 0.337- 2 2.36 98 2.36 15 2.36 7 2.36
4 0.190 0.133 0.667- 8 2.33 33 2.36 16 2.38 1 2.40
5 0.063 0.000 0.536- 6 2.39 102 2.39 25 2.40 1 2.41
6 0.188 0.000 0.468- 37 2.31 26 2.35 2 2.35 5 2.39
7 0.063 0.000 0.271- 3 2.36 27 2.36
8 0.127 0.004 0.704- 4 2.33 104 2.34 28 2.34
9 0.065 0.375 0.604- 21 2.37 108 2.37 13 2.37 12 2.39
10 0.188 0.375 0.403- 14 2.35 22 2.35 11 2.36 43 2.36
11 0.063 0.375 0.337- 10 2.36 106 2.36 23 2.36 15 2.36
12 0.194 0.366 0.668- 24 2.32 16 2.38 41 2.39 9 2.39
13 0.063 0.253 0.533- 1 2.34 14 2.36 110 2.36 9 2.37
14 0.188 0.250 0.468- 45 2.35 10 2.35 2 2.35 13 2.36
15 0.063 0.250 0.271- 3 2.36 11 2.36
16 0.229 0.249 0.738- 48 2.36 12 2.38 4 2.38
17 0.063 0.624 0.601- 21 2.36 29 2.37 116 2.37 20 2.37
18 0.188 0.625 0.403- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.063 0.625 0.337- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.192 0.623 0.664- 32 2.32 24 2.33 17 2.37 49 2.41
21 0.063 0.499 0.536- 17 2.36 9 2.37 22 2.38 118 2.39
22 0.188 0.500 0.468- 53 2.33 18 2.35 10 2.35 21 2.38
23 0.063 0.500 0.271- 11 2.36 19 2.36
24 0.258 0.496 0.701- 12 2.32 20 2.33 56 2.33
25 0.062 0.869 0.598- 29 2.33 124 2.36 28 2.36 5 2.40
26 0.188 0.875 0.403- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.063 0.875 0.337- 26 2.36 122 2.36 31 2.36 7 2.36
28 0.187 0.876 0.663- 8 2.34 32 2.34 25 2.36 57 2.37
29 0.062 0.746 0.532- 25 2.33 126 2.35 30 2.35 17 2.37
30 0.188 0.750 0.468- 18 2.35 26 2.35 29 2.35 61 2.36
31 0.063 0.750 0.271- 19 2.36 27 2.36
32 0.257 0.750 0.701- 20 2.32 64 2.32 28 2.34
33 0.311 0.119 0.598- 37 2.32 4 2.36 36 2.37 45 2.38
34 0.438 0.125 0.403- 38 2.35 46 2.35 35 2.36 67 2.36
35 0.313 0.125 0.337- 2 2.36 34 2.36 39 2.36 47 2.36
36 0.438 0.124 0.663- 48 2.35 40 2.35 65 2.36 33 2.37
37 0.312 0.001 0.530- 6 2.31 33 2.32 38 2.32 57 2.32
38 0.438 0.000 0.468- 37 2.32 34 2.35 58 2.35 69 2.38
39 0.313 0.000 0.271- 35 2.36 59 2.36
40 0.499 0.996 0.704- 60 2.34 72 2.34 36 2.35
41 0.313 0.374 0.594- 53 2.35 45 2.35 44 2.39 12 2.39
42 0.438 0.375 0.403- 46 2.35 54 2.35 43 2.36 75 2.36
43 0.313 0.375 0.337- 10 2.36 42 2.36 47 2.36 55 2.36
44 0.433 0.384 0.666- 48 2.32 56 2.38 73 2.38 41 2.39
45 0.312 0.246 0.533- 41 2.35 14 2.35 46 2.36 33 2.38
46 0.438 0.250 0.468- 34 2.35 42 2.35 45 2.36 77 2.36
47 0.313 0.250 0.271- 35 2.36 43 2.36
48 0.374 0.252 0.701- 44 2.32 36 2.35 16 2.36
49 0.316 0.626 0.593- 61 2.34 53 2.34 52 2.35 20 2.41
50 0.438 0.625 0.403- 54 2.35 62 2.35 51 2.36 83 2.36
51 0.313 0.625 0.337- 18 2.36 50 2.36 55 2.36 63 2.36
52 0.430 0.623 0.668- 49 2.35 64 2.39 56 2.39 81 2.39
53 0.313 0.500 0.530- 54 2.32 22 2.33 49 2.34 41 2.35
54 0.438 0.500 0.468- 53 2.32 50 2.35 42 2.35 85 2.39
55 0.313 0.500 0.271- 43 2.36 51 2.36
56 0.401 0.502 0.736- 24 2.33 44 2.38 52 2.39
57 0.314 0.881 0.598- 37 2.32 60 2.36 28 2.37 61 2.38
58 0.438 0.875 0.403- 38 2.35 62 2.35 59 2.36 91 2.36
59 0.313 0.875 0.337- 26 2.36 58 2.36 39 2.36 63 2.36
60 0.435 0.868 0.666- 40 2.34 57 2.36 64 2.37 89 2.39
61 0.313 0.754 0.533- 49 2.34 62 2.35 30 2.36 57 2.38
62 0.438 0.750 0.468- 61 2.35 58 2.35 50 2.35 93 2.37
63 0.313 0.750 0.271- 51 2.36 59 2.36
64 0.402 0.748 0.733- 32 2.32 60 2.37 52 2.39
65 0.564 0.131 0.597- 77 2.33 68 2.36 36 2.36 69 2.39
66 0.688 0.125 0.403- 70 2.35 78 2.35 67 2.36 99 2.36
67 0.563 0.125 0.337- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.682 0.115 0.668- 80 2.32 65 2.36 72 2.38 97 2.40
69 0.562 0.000 0.535- 38 2.38 70 2.39 65 2.39 89 2.40
70 0.688 0.000 0.468- 101 2.34 90 2.35 66 2.35 69 2.39
71 0.563 0.000 0.271- 67 2.36 91 2.36
72 0.644 0.000 0.739- 40 2.34 68 2.38 92 2.38
73 0.562 0.377 0.604- 85 2.37 77 2.38 76 2.38 44 2.38
74 0.688 0.375 0.403- 78 2.35 86 2.35 75 2.36 107 2.36
75 0.563 0.375 0.337- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.693 0.384 0.665- 80 2.32 105 2.37 73 2.38 88 2.40
77 0.563 0.255 0.533- 65 2.33 78 2.36 46 2.36 73 2.38
78 0.688 0.250 0.468- 66 2.35 74 2.35 77 2.36 109 2.36
79 0.563 0.250 0.271- 67 2.36 75 2.36
80 0.737 0.248 0.702- 112 2.29 76 2.32 68 2.32
81 0.560 0.624 0.605- 85 2.38 93 2.38 84 2.38 52 2.39
82 0.688 0.625 0.403- 86 2.35 94 2.35 83 2.36 115 2.36
83 0.563 0.625 0.337- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.692 0.617 0.665- 96 2.33 113 2.37 81 2.38 88 2.40
85 0.562 0.501 0.536- 73 2.37 81 2.38 54 2.39 86 2.40
86 0.688 0.500 0.468- 117 2.32 82 2.35 74 2.35 85 2.40
87 0.563 0.500 0.271- 75 2.36 83 2.36
88 0.723 0.500 0.738- 120 2.35 76 2.40 84 2.40
89 0.562 0.870 0.599- 93 2.34 92 2.36 60 2.39 69 2.40
90 0.688 0.875 0.403- 70 2.35 94 2.35 91 2.36 123 2.36
91 0.563 0.875 0.337- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.683 0.885 0.668- 96 2.33 89 2.36 72 2.38 121 2.40
93 0.562 0.746 0.534- 89 2.34 62 2.37 94 2.37 81 2.38
94 0.688 0.750 0.468- 82 2.35 90 2.35 125 2.36 93 2.37
95 0.563 0.750 0.271- 83 2.36 91 2.36
96 0.734 0.752 0.705- 128 2.29 84 2.33 92 2.33
97 0.813 0.119 0.604- 101 2.38 100 2.40 68 2.40 109 2.41
98 0.938 0.125 0.403- 102 2.35 110 2.35 3 2.36 99 2.36
99 0.813 0.125 0.337- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.942 0.116 0.668- 112 2.33 1 2.36 104 2.37 97 2.40
101 0.813 1.000 0.531- 102 2.33 70 2.34 97 2.38 121 2.39
102 0.938 0.000 0.468- 101 2.33 98 2.35 122 2.35 5 2.39
103 0.813 0.000 0.271- 99 2.36 123 2.36
104 0.981 1.000 0.737- 8 2.34 124 2.37 100 2.37
105 0.811 0.374 0.592- 117 2.34 109 2.35 76 2.37 108 2.40
106 0.938 0.375 0.403- 110 2.35 118 2.35 11 2.36 107 2.36
107 0.813 0.375 0.337- 74 2.36 106 2.36 111 2.36 119 2.36
108 0.934 0.372 0.663- 112 2.31 120 2.33 9 2.37 105 2.40
109 0.813 0.244 0.533- 105 2.35 110 2.36 78 2.36 97 2.41
110 0.938 0.250 0.468- 98 2.35 106 2.35 13 2.36 109 2.36
111 0.813 0.250 0.271- 99 2.36 107 2.36
112 0.885 0.245 0.711- 80 2.29 108 2.31 100 2.33
113 0.810 0.627 0.592- 117 2.34 125 2.34 84 2.37 116 2.39
114 0.938 0.625 0.403- 118 2.35 126 2.35 19 2.36 115 2.36
115 0.813 0.625 0.337- 82 2.36 114 2.36 119 2.36 127 2.36
116 0.933 0.626 0.663- 128 2.31 120 2.34 17 2.37 113 2.39
117 0.812 0.500 0.530- 86 2.32 118 2.32 113 2.34 105 2.34
118 0.938 0.500 0.468- 117 2.32 114 2.35 106 2.35 21 2.39
119 0.813 0.500 0.271- 107 2.36 115 2.36
120 0.866 0.499 0.699- 108 2.33 116 2.34 88 2.35
121 0.812 0.880 0.604- 101 2.39 92 2.40 124 2.41 125 2.41
122 0.938 0.875 0.403- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.813 0.875 0.337- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.942 0.884 0.668- 128 2.33 25 2.36 104 2.37 121 2.41
125 0.812 0.756 0.533- 113 2.34 94 2.36 126 2.36 121 2.41
126 0.938 0.750 0.468- 29 2.35 114 2.35 122 2.35 125 2.36
127 0.813 0.750 0.271- 115 2.36 123 2.36
128 0.883 0.755 0.706- 96 2.29 116 2.31 124 2.33
129 0.759 0.759 0.928- 133 1.50 132 1.50 130 1.50 131 1.50
130 0.797 0.670 0.917- 129 1.50
131 0.668 0.762 0.901- 129 1.50
132 0.814 0.825 0.895- 129 1.50
133 0.757 0.776 0.998- 129 1.50
LATTYP: Found a simple tetragonal cell.
ALAT = 15.3610800000
C/A-ratio = 1.3581024251
Lattice vectors:
A1 = ( 15.3610800000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.3610800000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 20.8619200000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4922.6366
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
position of ions in fractional coordinates (direct lattice)
0.063640930 0.130735170 0.599966400
0.187513810 0.125033040 0.402587690
0.062513810 0.125033040 0.336793640
0.190435400 0.132941180 0.666935950
0.062649730 0.000195380 0.535984790
0.187513810 0.000033040 0.467620300
0.062513810 0.000033040 0.270950830
0.126564120 0.004428760 0.703667580
0.065325140 0.374846940 0.603517860
0.187513810 0.375033040 0.402587690
0.062513810 0.375033040 0.336793640
0.193851920 0.366053580 0.667883600
0.062578630 0.253312110 0.533214670
0.187513810 0.250033040 0.467620300
0.062513810 0.250033040 0.270950830
0.228859370 0.248646910 0.737705940
0.063080490 0.623560600 0.601397650
0.187513810 0.625033040 0.402587690
0.062513810 0.625033040 0.336793640
0.192007520 0.622907180 0.664148850
0.062920650 0.498582790 0.535662630
0.187513810 0.500033040 0.467620300
0.062513810 0.500033040 0.270950830
0.257526670 0.495583980 0.700713550
0.061888060 0.868594550 0.597928100
0.187513810 0.875033040 0.402587690
0.062513810 0.875033040 0.336793640
0.187249100 0.875871590 0.663378430
0.062302090 0.745823450 0.532424440
0.187513810 0.750033040 0.467620300
0.062513810 0.750033040 0.270950830
0.256708010 0.750151740 0.700849980
0.311284340 0.119316070 0.598035800
0.437513810 0.125033040 0.402587690
0.312513810 0.125033040 0.336793640
0.438074230 0.124283750 0.662523840
0.312345890 0.000724930 0.529545710
0.437513810 0.000033040 0.467620300
0.312513810 0.000033040 0.270950830
0.499497990 0.996348170 0.704123410
0.312592210 0.374134730 0.594105580
0.437513810 0.375033040 0.402587690
0.312513810 0.375033040 0.336793640
0.432678530 0.383663150 0.666346820
0.312119370 0.246195770 0.532738790
0.437513810 0.250033040 0.467620300
0.312513810 0.250033040 0.270950830
0.374159750 0.252498670 0.701468260
0.315851860 0.626133060 0.593240780
0.437513810 0.625033040 0.402587690
0.312513810 0.625033040 0.336793640
0.430080650 0.623435380 0.668069990
0.312704200 0.499880050 0.530343020
0.437513810 0.500033040 0.467620300
0.312513810 0.500033040 0.270950830
0.401360660 0.501674600 0.736378350
0.313526080 0.881312890 0.597981190
0.437513810 0.875033040 0.402587690
0.312513810 0.875033040 0.336793640
0.435431640 0.868218880 0.666045610
0.312804180 0.754180750 0.532650770
0.437513810 0.750033040 0.467620300
0.312513810 0.750033040 0.270950830
0.401507310 0.748203230 0.733016230
0.563537900 0.131055470 0.597172120
0.687513810 0.125033040 0.402587690
0.562513810 0.125033040 0.336793640
0.682431080 0.115033360 0.667650050
0.562378550 0.000128170 0.535374050
0.687513810 0.000033040 0.467620300
0.562513810 0.000033040 0.270950830
0.644487100 0.000396560 0.739157570
0.562090410 0.377132500 0.603521500
0.687513810 0.375033040 0.402587690
0.562513810 0.375033040 0.336793640
0.692610470 0.383664590 0.665086950
0.562805120 0.255357200 0.533228320
0.687513810 0.250033040 0.467620300
0.562513810 0.250033040 0.270950830
0.736718050 0.248130580 0.702195980
0.560391020 0.624062900 0.605043210
0.687513810 0.625033040 0.402587690
0.562513810 0.625033040 0.336793640
0.692190110 0.616835400 0.665211770
0.562013000 0.501112480 0.535986640
0.687513810 0.500033040 0.467620300
0.562513810 0.500033040 0.270950830
0.722886500 0.500049830 0.738349110
0.561851890 0.870036950 0.598919350
0.687513810 0.875033040 0.402587690
0.562513810 0.875033040 0.336793640
0.682544760 0.884996080 0.668203540
0.562489310 0.745558990 0.533961960
0.687513810 0.750033040 0.467620300
0.562513810 0.750033040 0.270950830
0.734022110 0.751717800 0.705368050
0.812528810 0.119492180 0.603822890
0.937513810 0.125033040 0.402587690
0.812513810 0.125033040 0.336793640
0.941919800 0.116367250 0.668372880
0.812845220 0.999956600 0.531128070
0.937513810 0.000033040 0.467620300
0.812513810 0.000033040 0.270950830
0.981308550 0.999960710 0.737154880
0.810648490 0.373565820 0.592347900
0.937513810 0.375033040 0.402587690
0.812513810 0.375033040 0.336793640
0.933646130 0.371820680 0.662999900
0.812680740 0.243577300 0.533357310
0.937513810 0.250033040 0.467620300
0.812513810 0.250033040 0.270950830
0.885350000 0.244906580 0.711037050
0.809826450 0.626546220 0.592271640
0.937513810 0.625033040 0.402587690
0.812513810 0.625033040 0.336793640
0.933039510 0.626096460 0.662529630
0.812348730 0.500033380 0.529818700
0.937513810 0.500033040 0.467620300
0.812513810 0.500033040 0.270950830
0.865687410 0.498862870 0.698598370
0.812238430 0.880240580 0.603949970
0.937513810 0.875033040 0.402587690
0.812513810 0.875033040 0.336793640
0.942397740 0.884157700 0.667974580
0.812483540 0.756384680 0.533321680
0.937513810 0.750033040 0.467620300
0.812513810 0.750033040 0.270950830
0.882918020 0.755028500 0.706460070
0.758617130 0.758739680 0.927685130
0.796653830 0.670102830 0.916727270
0.668012150 0.761642780 0.900912630
0.813844010 0.825361430 0.894693860
0.756916200 0.776465890 0.998187310
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)
0.06364093 0.13073517 0.59996640
0.18751381 0.12503304 0.40258769
0.06251381 0.12503304 0.33679364
0.19043540 0.13294118 0.66693595
0.06264973 0.00019538 0.53598479
0.18751381 0.00003304 0.46762030
0.06251381 0.00003304 0.27095083
0.12656412 0.00442876 0.70366758
0.06532514 0.37484694 0.60351786
0.18751381 0.37503304 0.40258769
0.06251381 0.37503304 0.33679364
0.19385192 0.36605358 0.66788360
0.06257863 0.25331211 0.53321467
0.18751381 0.25003304 0.46762030
0.06251381 0.25003304 0.27095083
0.22885937 0.24864691 0.73770594
0.06308049 0.62356060 0.60139765
0.18751381 0.62503304 0.40258769
0.06251381 0.62503304 0.33679364
0.19200752 0.62290718 0.66414885
0.06292065 0.49858279 0.53566263
0.18751381 0.50003304 0.46762030
0.06251381 0.50003304 0.27095083
0.25752667 0.49558398 0.70071355
0.06188806 0.86859455 0.59792810
0.18751381 0.87503304 0.40258769
0.06251381 0.87503304 0.33679364
0.18724910 0.87587159 0.66337843
0.06230209 0.74582345 0.53242444
0.18751381 0.75003304 0.46762030
0.06251381 0.75003304 0.27095083
0.25670801 0.75015174 0.70084998
0.31128434 0.11931607 0.59803580
0.43751381 0.12503304 0.40258769
0.31251381 0.12503304 0.33679364
0.43807423 0.12428375 0.66252384
0.31234589 0.00072493 0.52954571
0.43751381 0.00003304 0.46762030
0.31251381 0.00003304 0.27095083
0.49949799 0.99634817 0.70412341
0.31259221 0.37413473 0.59410558
0.43751381 0.37503304 0.40258769
0.31251381 0.37503304 0.33679364
0.43267853 0.38366315 0.66634682
0.31211937 0.24619577 0.53273879
0.43751381 0.25003304 0.46762030
0.31251381 0.25003304 0.27095083
0.37415975 0.25249867 0.70146826
0.31585186 0.62613306 0.59324078
0.43751381 0.62503304 0.40258769
0.31251381 0.62503304 0.33679364
0.43008065 0.62343538 0.66806999
0.31270420 0.49988005 0.53034302
0.43751381 0.50003304 0.46762030
0.31251381 0.50003304 0.27095083
0.40136066 0.50167460 0.73637835
0.31352608 0.88131289 0.59798119
0.43751381 0.87503304 0.40258769
0.31251381 0.87503304 0.33679364
0.43543164 0.86821888 0.66604561
0.31280418 0.75418075 0.53265077
0.43751381 0.75003304 0.46762030
0.31251381 0.75003304 0.27095083
0.40150731 0.74820323 0.73301623
0.56353790 0.13105547 0.59717212
0.68751381 0.12503304 0.40258769
0.56251381 0.12503304 0.33679364
0.68243108 0.11503336 0.66765005
0.56237855 0.00012817 0.53537405
0.68751381 0.00003304 0.46762030
0.56251381 0.00003304 0.27095083
0.64448710 0.00039656 0.73915757
0.56209041 0.37713250 0.60352150
0.68751381 0.37503304 0.40258769
0.56251381 0.37503304 0.33679364
0.69261047 0.38366459 0.66508695
0.56280512 0.25535720 0.53322832
0.68751381 0.25003304 0.46762030
0.56251381 0.25003304 0.27095083
0.73671805 0.24813058 0.70219598
0.56039102 0.62406290 0.60504321
0.68751381 0.62503304 0.40258769
0.56251381 0.62503304 0.33679364
0.69219011 0.61683540 0.66521177
0.56201300 0.50111248 0.53598664
0.68751381 0.50003304 0.46762030
0.56251381 0.50003304 0.27095083
0.72288650 0.50004983 0.73834911
0.56185189 0.87003695 0.59891935
0.68751381 0.87503304 0.40258769
0.56251381 0.87503304 0.33679364
0.68254476 0.88499608 0.66820354
0.56248931 0.74555899 0.53396196
0.68751381 0.75003304 0.46762030
0.56251381 0.75003304 0.27095083
0.73402211 0.75171780 0.70536805
0.81252881 0.11949218 0.60382289
0.93751381 0.12503304 0.40258769
0.81251381 0.12503304 0.33679364
0.94191980 0.11636725 0.66837288
0.81284522 0.99995660 0.53112807
0.93751381 0.00003304 0.46762030
0.81251381 0.00003304 0.27095083
0.98130855 0.99996071 0.73715488
0.81064849 0.37356582 0.59234790
0.93751381 0.37503304 0.40258769
0.81251381 0.37503304 0.33679364
0.93364613 0.37182068 0.66299990
0.81268074 0.24357730 0.53335731
0.93751381 0.25003304 0.46762030
0.81251381 0.25003304 0.27095083
0.88535000 0.24490658 0.71103705
0.80982645 0.62654622 0.59227164
0.93751381 0.62503304 0.40258769
0.81251381 0.62503304 0.33679364
0.93303951 0.62609646 0.66252963
0.81234873 0.50003338 0.52981870
0.93751381 0.50003304 0.46762030
0.81251381 0.50003304 0.27095083
0.86568741 0.49886287 0.69859837
0.81223843 0.88024058 0.60394997
0.93751381 0.87503304 0.40258769
0.81251381 0.87503304 0.33679364
0.94239774 0.88415770 0.66797458
0.81248354 0.75638468 0.53332168
0.93751381 0.75003304 0.46762030
0.81251381 0.75003304 0.27095083
0.88291802 0.75502850 0.70646007
0.75861713 0.75873968 0.92768513
0.79665383 0.67010283 0.91672727
0.66801215 0.76164278 0.90091263
0.81384401 0.82536143 0.89469386
0.75691620 0.77646589 0.99818731
position of ions in cartesian coordinates (Angst):
0.97759342 2.00823341 12.51645104
2.88041464 1.92064253 8.39875218
0.96027964 1.92064253 7.02616197
2.92529341 2.04212010 13.91356443
0.96236751 0.00300125 11.18167181
2.88041464 0.00050753 9.75545729
0.96027964 0.00050753 5.65255454
1.94416157 0.06803054 14.67985676
1.00346470 5.75805383 12.59054131
2.88041464 5.76091253 8.39875218
0.96027964 5.76091253 7.02616197
2.97777485 5.62297833 13.93333423
0.96127534 3.89114759 11.12388179
2.88041464 3.84077753 9.75545729
0.96027964 3.84077753 5.65255454
3.51552709 3.81948508 15.38996230
0.96898445 9.57856426 12.54630966
2.88041464 9.60118253 8.39875218
0.96027964 9.60118253 7.02616197
2.94944288 9.56852702 13.85542018
0.96652914 7.65877012 11.17495093
2.88041464 7.68104753 9.75545729
0.96027964 7.68104753 5.65255454
3.95588778 7.61270516 14.61823002
0.95066744 13.34255037 12.47392819
2.88041464 13.44145253 8.39875218
0.96027964 13.44145253 7.02616197
2.87634841 13.45433356 13.83934774
0.95702739 11.45665368 11.10739607
2.88041464 11.52131753 9.75545729
0.96027964 11.52131753 5.65255454
3.94331228 11.52314089 14.62107621
4.78166365 1.83282370 12.47617502
6.72068464 1.92064253 8.39875218
4.80054964 1.92064253 7.02616197
6.72929329 1.90913263 13.82151935
4.79797020 0.01113571 11.04734024
6.72068464 0.00050753 9.75545729
4.80054964 0.00050753 5.65255454
7.67282858 15.30498395 14.68936625
4.80175395 5.74711352 12.39418308
6.72068464 5.76091253 8.39875218
4.80054964 5.76091253 7.02616197
6.64640951 5.89348034 13.90127405
4.79449061 3.78183292 11.11395402
6.72068464 3.84077753 9.75545729
4.80054964 3.84077753 5.65255454
5.74749785 3.87865227 14.63397472
4.85182569 9.61808003 12.37614169
6.72068464 9.60118253 8.39875218
4.80054964 9.60118253 7.02616197
6.60650327 9.57664075 13.93722269
4.80347423 7.67869744 11.06397366
6.72068464 7.68104753 9.75545729
4.80054964 7.68104753 5.65255454
6.16533321 7.70626366 15.36226623
4.81609920 13.53791781 12.47503575
6.72068464 13.44145253 8.39875218
4.80054964 13.44145253 7.02616197
6.68870026 13.33677967 13.89499023
4.80501003 11.58503084 11.11211775
6.72068464 11.52131753 9.75545729
4.80054964 11.52131753 5.65255454
6.16758591 11.49320967 15.29212595
8.65655076 2.01315356 12.45815699
10.56095464 1.92064253 8.39875218
8.64081964 1.92064253 7.02616197
10.48287841 1.76703665 13.92846193
8.63874190 0.00196883 11.16893060
10.56095464 0.00050753 9.75545729
8.64081964 0.00050753 5.65255454
9.90001790 0.00609159 15.42024609
8.63431576 5.79316250 12.59061725
10.56095464 5.76091253 8.39875218
8.64081964 5.76091253 7.02616197
10.63924484 5.89350246 13.87499074
8.64529447 3.92256238 11.12416655
10.56095464 3.84077753 9.75545729
8.64081964 3.84077753 5.65255454
11.31678490 3.81155369 14.64915636
8.60821129 9.58628013 12.62236304
10.56095464 9.60118253 8.39875218
8.64081964 9.60118253 7.02616197
10.63278765 9.47525793 13.87759473
8.63312665 7.69762889 11.18171040
10.56095464 7.68104753 9.75545729
8.64081964 7.68104753 5.65255454
11.10431736 7.68130544 15.40338006
8.63065183 13.36470719 12.49460757
10.56095464 13.44145253 8.39875218
8.64081964 13.44145253 7.02616197
10.48462466 13.59449558 13.94000880
8.64044329 11.45259129 11.13947169
10.56095464 11.52131753 9.75545729
8.64081964 11.52131753 5.65255454
11.27537235 11.54719726 14.71533183
12.48132005 1.83552894 12.59690483
14.40122464 1.92064253 8.39875218
12.48108964 1.92064253 7.02616197
14.46890540 1.78752664 13.94354155
12.48618045 15.36041333 11.08035131
14.40122464 0.00050753 9.75545729
12.48108964 0.00050753 5.65255454
15.07395914 15.36047646 15.37846613
12.45243631 5.73837445 12.35751450
14.40122464 5.76091253 8.39875218
12.48108964 5.76091253 7.02616197
14.34181289 5.71156721 13.83145087
12.48365386 3.74161039 11.12685753
14.40122464 3.84077753 9.75545729
12.48108964 3.84077753 5.65255454
13.59993218 3.76202957 14.83359805
12.43980888 9.62442661 12.35592357
14.40122464 9.60118253 8.39875218
12.48108964 9.60118253 7.02616197
14.33249456 9.61751781 13.82164014
12.47855383 7.68105275 11.05303533
14.40122464 7.68104753 9.75545729
12.48108964 7.68104753 5.65255454
13.29789356 7.66307246 14.57410331
12.47685950 13.52144597 12.59955596
14.40122464 13.44145253 8.39875218
12.48108964 13.44145253 7.02616197
14.47624708 13.58161716 13.93523225
12.48062466 11.61888558 11.12611422
14.40122464 11.52131753 9.75545729
12.48108964 11.52131753 5.65255454
13.56257434 11.59805319 14.73811346
11.65317842 11.65506092 19.35329297
12.23746321 10.29350318 19.12469097
10.26138808 11.69965568 18.79476721
12.50152295 12.67844296 18.66503173
11.62705030 11.92735465 20.82410381
--------------------------------------------------------------------------------------------------------
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 170288. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12477. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
INWAV: cpu time 0.0002: real time 0.0002
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 1597
Maximum index for augmentation-charges 519 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.104
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.1368: real time 0.1376
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 2.3229: real time 2.3243
SETDIJ: cpu time 0.0692: real time 0.0691
EDDAV: cpu time 11.3645: real time 11.5486
DOS: cpu time 0.0145: real time 0.0145
--------------------------------------------
LOOP: cpu time 13.7755: real time 13.9609
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1528684E+04 (-0.1224596E+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 = 25529.20821913
-Hartree energ DENC = -38091.58092874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.37429439
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.00940877
eigenvalues EBANDS = -424.35848505
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1528.68386611 eV
energy without entropy = 1528.67445734 energy(sigma->0) = 1528.68072985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 13.0819: real time 13.4584
DOS: cpu time 0.0011: real time 0.0015
--------------------------------------------
LOOP: cpu time 13.0841: real time 13.4707
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2026229E+04 (-0.1941887E+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 = 25529.20821913
-Hartree energ DENC = -38091.58092874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.37429439
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.02159061
eigenvalues EBANDS = -2450.59918636
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.54465335 eV
energy without entropy = -497.56624396 energy(sigma->0) = -497.55185022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 12.6497: real time 12.8903
DOS: cpu time 0.0007: real time 0.0008
--------------------------------------------
LOOP: cpu time 12.6515: real time 12.8922
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1686406E+03 (-0.1643172E+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 = 25529.20821913
-Hartree energ DENC = -38091.58092874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.37429439
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.09970636
eigenvalues EBANDS = -2619.11847713
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -666.18524110 eV
energy without entropy = -666.08553474 energy(sigma->0) = -666.15200564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 14.2795: real time 15.4344
DOS: cpu time 0.0010: real time 0.0010
--------------------------------------------
LOOP: cpu time 14.2809: real time 15.4358
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.8218627E+01 (-0.8149614E+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 = 25529.20821913
-Hartree energ DENC = -38091.58092874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.37429439
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.11558282
eigenvalues EBANDS = -2627.32122807
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.40386850 eV
energy without entropy = -674.28828568 energy(sigma->0) = -674.36534089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 13.0259: real time 13.9555
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.3698: real time 0.5723
MIXING: cpu time 0.0590: real time 0.0588
--------------------------------------------
LOOP: cpu time 13.4567: real time 14.5886
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1999431E+00 (-0.1993686E+00)
number of electron 520.0000000 magnetization
augmentation part -30.8611209 magnetization
Broyden mixing:
rms(total) = 0.41037E+01 rms(broyden)= 0.41034E+01
rms(prec ) = 0.42888E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25529.20821913
-Hartree energ DENC = -38091.58092874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.37429439
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.11731107
eigenvalues EBANDS = -2627.51944289
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.60381156 eV
energy without entropy = -674.48650049 energy(sigma->0) = -674.56470787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 2.3772: real time 2.3743
SETDIJ: cpu time 0.0517: real time 0.0517
EDDAV: cpu time 12.0118: real time 12.3525
DOS: cpu time 0.0094: real time 0.0094
CHARGE: cpu time 0.1912: real time 0.3156
MIXING: cpu time 0.0279: real time 0.0282
--------------------------------------------
LOOP: cpu time 14.6714: real time 15.1338
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1359343E+02 (-0.2003438E+01)
number of electron 520.0000001 magnetization
augmentation part -30.4805618 magnetization
Broyden mixing:
rms(total) = 0.24433E+01 rms(broyden)= 0.24433E+01
rms(prec ) = 0.25172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3346
2.3346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25529.20821913
-Hartree energ DENC = -38342.43013415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1199.95862681
PAW double counting = 25093.48099967 -22830.25468568
entropy T*S EENTRO = -0.05255304
eigenvalues EBANDS = -2371.28570440
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -661.01038317 eV
energy without entropy = -660.95783013 energy(sigma->0) = -660.99286549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 1.5883: real time 1.5944
SETDIJ: cpu time 0.0552: real time 0.0555
EDDAV: cpu time 12.0497: real time 12.5884
DOS: cpu time 0.0058: real time 0.0058
CHARGE: cpu time 0.3032: real time 0.3811
MIXING: cpu time 0.0410: real time 0.0410
--------------------------------------------
LOOP: cpu time 14.0445: real time 14.6675
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.3653474E+01 (-0.1847959E+01)
number of electron 519.9999997 magnetization
augmentation part -30.0527092 magnetization
Broyden mixing:
rms(total) = 0.52926E+00 rms(broyden)= 0.52919E+00
rms(prec ) = 0.62914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5935
0.7435 2.4434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25529.20821913
-Hartree energ DENC = -38544.16840841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1178.47350734
PAW double counting = 53083.83845992 -50827.73615545
entropy T*S EENTRO = 0.08570466
eigenvalues EBANDS = -2180.39332338
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.35690875 eV
energy without entropy = -657.44261341 energy(sigma->0) = -657.38547697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 1.8283: real time 1.8323
SETDIJ: cpu time 0.0743: real time 0.0742
EDDAV: cpu time 13.2964: real time 13.6535
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.2375: real time 0.3740
MIXING: cpu time 0.0451: real time 0.0454
--------------------------------------------
LOOP: cpu time 15.4873: real time 15.9850
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1950476E+00 (-0.4667023E+00)
number of electron 519.9999996 magnetization
augmentation part -30.0600014 magnetization
Broyden mixing:
rms(total) = 0.38723E+00 rms(broyden)= 0.38715E+00
rms(prec ) = 0.59685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2501
2.4545 0.6478 0.6478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25529.20821913
-Hartree energ DENC = -38560.07237004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.02252389
PAW double counting = 57147.86863702 -54891.82126375
entropy T*S EENTRO = 0.02927549
eigenvalues EBANDS = -2167.02403244
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.55195637 eV
energy without entropy = -657.58123186 energy(sigma->0) = -657.56171487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 1.5523: real time 1.5545
SETDIJ: cpu time 0.0679: real time 0.0679
EDDAV: cpu time 13.3070: real time 13.7767
DOS: cpu time 0.0021: real time 0.0021
CHARGE: cpu time 0.2691: real time 0.4123
MIXING: cpu time 0.0708: real time 0.0714
--------------------------------------------
LOOP: cpu time 15.2717: real time 15.8874
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.3759406E+00 (-0.2165525E+00)
number of electron 519.9999996 magnetization
augmentation part -30.0674294 magnetization
Broyden mixing:
rms(total) = 0.22900E+00 rms(broyden)= 0.22893E+00
rms(prec ) = 0.30292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1811
2.4437 0.9700 0.9700 0.3407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25529.20821913
-Hartree energ DENC = -38564.68039153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.58586086
PAW double counting = 57880.50414277 -55624.26084091
entropy T*S EENTRO = 0.06082496
eigenvalues EBANDS = -2162.70421142
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.17601575 eV
energy without entropy = -657.23684070 energy(sigma->0) = -657.19629073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 1.4449: real time 1.4481
SETDIJ: cpu time 0.0568: real time 0.0567
EDDAV: cpu time 12.2300: real time 12.4167
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.3099: real time 0.5227
MIXING: cpu time 0.0675: real time 0.0674
--------------------------------------------
LOOP: cpu time 14.1116: real time 14.5143
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.4116884E-01 (-0.8228149E-01)
number of electron 519.9999996 magnetization
augmentation part -30.0786520 magnetization
Broyden mixing:
rms(total) = 0.15055E+00 rms(broyden)= 0.15053E+00
rms(prec ) = 0.19284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1410
2.3981 1.2375 1.2375 0.5251 0.3069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25529.20821913
-Hartree energ DENC = -38569.09182116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.38978207
PAW double counting = 58073.44735913 -55816.92454847
entropy T*S EENTRO = 0.04376711
eigenvalues EBANDS = -2158.71014269
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.13484690 eV
energy without entropy = -657.17861402 energy(sigma->0) = -657.14943594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 1.3607: real time 1.3603
SETDIJ: cpu time 0.0660: real time 0.0659
EDDAV: cpu time 11.6905: real time 12.9067
DOS: cpu time 0.0023: real time 0.0023
CHARGE: cpu time 0.1323: real time 0.2302
MIXING: cpu time 0.0344: real time 0.0343
--------------------------------------------
LOOP: cpu time 13.2874: real time 14.6009
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.1790458E-01 (-0.2904909E-01)
number of electron 519.9999996 magnetization
augmentation part -30.0904383 magnetization
Broyden mixing:
rms(total) = 0.85495E-01 rms(broyden)= 0.85481E-01
rms(prec ) = 0.11900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1060
2.3169 1.3913 1.3913 0.7887 0.4329 0.3147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25529.20821913
-Hartree energ DENC = -38576.42047280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.25415816
PAW double counting = 58019.96903822 -55763.14283775
entropy T*S EENTRO = 0.01719549
eigenvalues EBANDS = -2151.77602856
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11694233 eV
energy without entropy = -657.13413781 energy(sigma->0) = -657.12267415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.8751: real time 0.8769
SETDIJ: cpu time 0.0622: real time 0.0623
EDDAV: cpu time 11.9318: real time 12.1656
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.1069: real time 0.1780
MIXING: cpu time 0.0233: real time 0.0311
--------------------------------------------
LOOP: cpu time 13.0015: real time 13.3162
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.3779469E-03 (-0.1125402E-01)
number of electron 519.9999996 magnetization
augmentation part -30.0939956 magnetization
Broyden mixing:
rms(total) = 0.66509E-01 rms(broyden)= 0.66495E-01
rms(prec ) = 0.97693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0708
2.0402 2.0402 1.3419 0.9397 0.4837 0.3142 0.3356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25529.20821913
-Hartree energ DENC = -38581.33550662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.18407257
PAW double counting = 57884.02652516 -55627.08281339
entropy T*S EENTRO = 0.03463384
eigenvalues EBANDS = -2147.06565203
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11656438 eV
energy without entropy = -657.15119821 energy(sigma->0) = -657.12810899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.5729: real time 0.6603
SETDIJ: cpu time 0.0449: real time 0.0448
EDDAV: cpu time 11.4112: real time 11.9272
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.2190: real time 0.3047
MIXING: cpu time 0.0664: real time 0.0664
--------------------------------------------
LOOP: cpu time 12.3164: real time 13.0055
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.3659868E-02 (-0.4876179E-02)
number of electron 519.9999996 magnetization
augmentation part -30.0977473 magnetization
Broyden mixing:
rms(total) = 0.39129E-01 rms(broyden)= 0.39120E-01
rms(prec ) = 0.55667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0651
2.2246 2.2246 1.2947 0.9675 0.7188 0.4744 0.3281 0.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25529.20821913
-Hartree energ DENC = -38586.90907585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.07847977
PAW double counting = 57696.29002661 -55439.23910578
entropy T*S EENTRO = 0.03373728
eigenvalues EBANDS = -2141.70032824
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11290451 eV
energy without entropy = -657.14664179 energy(sigma->0) = -657.12415027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.7023: real time 0.7037
SETDIJ: cpu time 0.0856: real time 0.0856
EDDAV: cpu time 12.4969: real time 12.7697
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1181: real time 0.2777
MIXING: cpu time 0.0296: real time 0.0776
--------------------------------------------
LOOP: cpu time 13.4343: real time 13.9162
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1177085E-02 (-0.1852489E-02)
number of electron 519.9999996 magnetization
augmentation part -30.0995443 magnetization
Broyden mixing:
rms(total) = 0.26535E-01 rms(broyden)= 0.26531E-01
rms(prec ) = 0.37011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1087
2.4552 2.4552 1.3080 1.3080 0.9216 0.4639 0.4639 0.3173 0.2847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25529.20821913
-Hartree energ DENC = -38591.14357719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.96377830
PAW double counting = 57593.46156305 -55336.36367726
entropy T*S EENTRO = 0.02583376
eigenvalues EBANDS = -2137.61841272
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11172743 eV
energy without entropy = -657.13756118 energy(sigma->0) = -657.12033868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.6206: real time 0.6223
SETDIJ: cpu time 0.0439: real time 0.0441
EDDAV: cpu time 11.2654: real time 11.6224
DOS: cpu time 0.0010: real time 0.0011
CHARGE: cpu time 0.1215: real time 0.2359
MIXING: cpu time 0.0317: real time 0.0759
--------------------------------------------
LOOP: cpu time 12.0850: real time 12.6026
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2746591E-03 (-0.9029095E-03)
number of electron 519.9999996 magnetization
augmentation part -30.0995536 magnetization
Broyden mixing:
rms(total) = 0.16505E-01 rms(broyden)= 0.16503E-01
rms(prec ) = 0.25080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1320
2.6407 2.6407 1.4455 1.4455 0.9563 0.6616 0.5231 0.4048 0.3143 0.2870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25529.20821913
-Hartree energ DENC = -38597.51488953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.79030459
PAW double counting = 57478.56933855 -55221.43999457
entropy T*S EENTRO = 0.02801123
eigenvalues EBANDS = -2131.45448442
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11200208 eV
energy without entropy = -657.14001331 energy(sigma->0) = -657.12133916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.5843: real time 0.8152
SETDIJ: cpu time 0.0447: real time 0.0447
EDDAV: cpu time 11.1003: real time 11.7907
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1674: real time 0.3082
MIXING: cpu time 0.0547: real time 0.0548
--------------------------------------------
LOOP: cpu time 11.9530: real time 13.0154
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.4395054E-03 (-0.4974466E-03)
number of electron 519.9999996 magnetization
augmentation part -30.0989619 magnetization
Broyden mixing:
rms(total) = 0.10947E-01 rms(broyden)= 0.10945E-01
rms(prec ) = 0.17759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1533
3.0023 2.7046 1.5699 1.5699 0.9430 0.9430 0.5134 0.4566 0.3832 0.3152
0.2855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25529.20821913
-Hartree energ DENC = -38601.82252423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.68185343
PAW double counting = 57413.41305241 -55156.27665272
entropy T*S EENTRO = 0.02916891
eigenvalues EBANDS = -2127.26395377
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11244159 eV
energy without entropy = -657.14161050 energy(sigma->0) = -657.12216456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.6837: real time 0.6857
SETDIJ: cpu time 0.0440: real time 0.0440
EDDAV: cpu time 11.4933: real time 11.9719
DOS: cpu time 0.0199: real time 0.0200
CHARGE: cpu time 0.1481: real time 0.2877
MIXING: cpu time 0.0886: real time 0.0889
--------------------------------------------
LOOP: cpu time 12.4785: real time 13.0998
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1053330E-02 (-0.1883968E-03)
number of electron 519.9999996 magnetization
augmentation part -30.0977347 magnetization
Broyden mixing:
rms(total) = 0.59440E-02 rms(broyden)= 0.59431E-02
rms(prec ) = 0.10337E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1602
3.3826 2.5545 1.7538 1.5334 1.0080 1.0080 0.7251 0.5288 0.4503 0.2858
0.3157 0.3763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25529.20821913
-Hartree energ DENC = -38606.42246657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.58371065
PAW double counting = 57346.79265466 -55089.65635758
entropy T*S EENTRO = 0.02733230
eigenvalues EBANDS = -2122.76126831
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11349492 eV
energy without entropy = -657.14082722 energy(sigma->0) = -657.12260569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.7445: real time 0.7467
SETDIJ: cpu time 0.0450: real time 0.0456
EDDAV: cpu time 12.1297: real time 12.4631
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.0981: real time 0.2092
MIXING: cpu time 0.0276: real time 0.0626
--------------------------------------------
LOOP: cpu time 13.0461: real time 13.5285
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1045240E-02 (-0.5312027E-04)
number of electron 519.9999996 magnetization
augmentation part -30.0971726 magnetization
Broyden mixing:
rms(total) = 0.44691E-02 rms(broyden)= 0.44685E-02
rms(prec ) = 0.82763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1746
3.6716 2.4772 1.9523 1.5048 1.1934 1.1934 0.8240 0.5457 0.4661 0.4661
0.3737 0.2857 0.3157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25529.20821913
-Hartree energ DENC = -38608.54110622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.55236930
PAW double counting = 57328.15848558 -55071.02186865
entropy T*S EENTRO = 0.02963087
eigenvalues EBANDS = -2120.67763368
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11454016 eV
energy without entropy = -657.14417103 energy(sigma->0) = -657.12441712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.6149: real time 0.6560
SETDIJ: cpu time 0.0419: real time 0.0452
EDDAV: cpu time 11.3843: real time 11.6243
DOS: cpu time 0.0127: real time 0.0127
CHARGE: cpu time 0.1038: real time 0.2649
MIXING: cpu time 0.0335: real time 0.0454
--------------------------------------------
LOOP: cpu time 12.1927: real time 12.6501
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1506818E-02 (-0.3224015E-04)
number of electron 519.9999996 magnetization
augmentation part -30.0968304 magnetization
Broyden mixing:
rms(total) = 0.31006E-02 rms(broyden)= 0.31004E-02
rms(prec ) = 0.55289E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1967
3.8114 2.3598 2.3598 1.6058 1.2310 1.2310 0.8760 0.8760 0.5336 0.2857
0.3157 0.3743 0.4467 0.4467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25529.20821913
-Hartree energ DENC = -38610.67634778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.52823091
PAW double counting = 57317.32976514 -55060.19237196
entropy T*S EENTRO = 0.02771971
eigenvalues EBANDS = -2118.56690242
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11604698 eV
energy without entropy = -657.14376669 energy(sigma->0) = -657.12528688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.6833: real time 0.6913
SETDIJ: cpu time 0.0428: real time 0.0428
EDDAV: cpu time 11.2546: real time 11.3614
DOS: cpu time 0.0163: real time 0.0163
CHARGE: cpu time 0.2025: real time 0.2967
MIXING: cpu time 0.0728: real time 0.0731
--------------------------------------------
LOOP: cpu time 12.2736: real time 12.4828
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1678902E-02 (-0.1692111E-04)
number of electron 519.9999996 magnetization
augmentation part -30.0965305 magnetization
Broyden mixing:
rms(total) = 0.23398E-02 rms(broyden)= 0.23397E-02
rms(prec ) = 0.39671E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2150
4.0793 2.4929 2.4929 1.5597 1.5597 1.0814 1.0814 0.8258 0.6306 0.2857
0.3157 0.5309 0.3730 0.4629 0.4521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25529.20821913
-Hartree energ DENC = -38612.29502543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.52242313
PAW double counting = 57324.30868818 -55067.17149284
entropy T*S EENTRO = 0.02851847
eigenvalues EBANDS = -2116.95631237
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11772588 eV
energy without entropy = -657.14624435 energy(sigma->0) = -657.12723204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.8501: real time 0.8513
SETDIJ: cpu time 0.1132: real time 0.1134
EDDAV: cpu time 10.5944: real time 10.7244
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.1659: real time 0.2405
MIXING: cpu time 0.0451: real time 0.0451
--------------------------------------------
LOOP: cpu time 11.7703: real time 11.9764
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1281803E-02 (-0.1014701E-04)
number of electron 519.9999996 magnetization
augmentation part -30.0964688 magnetization
Broyden mixing:
rms(total) = 0.16602E-02 rms(broyden)= 0.16600E-02
rms(prec ) = 0.26705E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
4.8240 2.6698 2.5617 1.7713 1.6900 1.2121 1.2121 0.8796 0.8796 0.2857
0.3157 0.5400 0.4766 0.4559 0.4559 0.3733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25529.20821913
-Hartree energ DENC = -38613.47983510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.52192636
PAW double counting = 57325.24324773 -55068.10455445
entropy T*S EENTRO = 0.02809882
eigenvalues EBANDS = -2115.77435958
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11900768 eV
energy without entropy = -657.14710651 energy(sigma->0) = -657.12837396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.6618: real time 0.6782
SETDIJ: cpu time 0.0460: real time 0.0460
EDDAV: cpu time 9.5494: real time 10.4715
DOS: cpu time 0.0099: real time 0.0099
CHARGE: cpu time 0.2717: real time 0.3411
MIXING: cpu time 0.0588: real time 0.0592
--------------------------------------------
LOOP: cpu time 10.5990: real time 11.6072
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.1068851E-02 (-0.8245850E-05)
number of electron 519.9999996 magnetization
augmentation part -30.0964817 magnetization
Broyden mixing:
rms(total) = 0.10399E-02 rms(broyden)= 0.10398E-02
rms(prec ) = 0.15368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3591
5.7179 3.0833 2.4016 2.1835 1.5955 1.2899 1.2899 0.9210 0.9210 0.8071
0.5450 0.2857 0.3157 0.3733 0.4859 0.4438 0.4438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25529.20821913
-Hartree energ DENC = -38614.52045757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.52310786
PAW double counting = 57323.93901706 -55066.79801531
entropy T*S EENTRO = 0.02844886
eigenvalues EBANDS = -2114.73628295
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.12007653 eV
energy without entropy = -657.14852539 energy(sigma->0) = -657.12955949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.7659: real time 0.7679
SETDIJ: cpu time 0.0435: real time 0.0434
EDDAV: cpu time 9.3048: real time 9.8421
DOS: cpu time 0.0014: real time 0.0014
CHARGE: cpu time 0.2637: real time 0.3005
MIXING: cpu time 0.1143: real time 0.1149
--------------------------------------------
LOOP: cpu time 10.4951: real time 11.0717
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.4530623E-03 (-0.3071680E-05)
number of electron 519.9999996 magnetization
augmentation part -30.0965622 magnetization
Broyden mixing:
rms(total) = 0.67582E-03 rms(broyden)= 0.67572E-03
rms(prec ) = 0.10301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3827
6.5314 3.2378 2.3252 2.3252 1.6676 1.2672 1.2672 0.9962 0.9962 0.8547
0.2857 0.3157 0.5550 0.3732 0.5010 0.5010 0.4385 0.4495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25529.20821913
-Hartree energ DENC = -38614.89824702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.52424591
PAW double counting = 57326.18507395 -55069.04394128
entropy T*S EENTRO = 0.02827342
eigenvalues EBANDS = -2114.35776400
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.12052960 eV
energy without entropy = -657.14880301 energy(sigma->0) = -657.12995407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 1.1604: real time 1.1627
SETDIJ: cpu time 0.0494: real time 0.0494
EDDAV: cpu time 8.7539: real time 9.2083
DOS: cpu time 0.0233: real time 0.0234
CHARGE: cpu time 0.1793: real time 0.4498
MIXING: cpu time 0.1237: real time 0.1242
--------------------------------------------
LOOP: cpu time 10.2930: real time 11.0214
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2030161E-03 (-0.1061419E-05)
number of electron 519.9999996 magnetization
augmentation part -30.0965868 magnetization
Broyden mixing:
rms(total) = 0.42840E-03 rms(broyden)= 0.42834E-03
rms(prec ) = 0.65063E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4001
7.0740 3.2423 2.2849 2.2849 1.9357 1.2427 1.2427 1.1024 1.1024 0.8628
0.8628 0.2857 0.3157 0.5473 0.3732 0.4973 0.4358 0.4550 0.4550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25529.20821913
-Hartree energ DENC = -38615.06675645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.52421584
PAW double counting = 57326.17187402 -55069.03107055
entropy T*S EENTRO = 0.02823513
eigenvalues EBANDS = -2114.18912018
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.12073261 eV
energy without entropy = -657.14896775 energy(sigma->0) = -657.13014432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 1.1566: real time 1.1589
SETDIJ: cpu time 0.0429: real time 0.0429
EDDAV: cpu time 8.1792: real time 8.7394
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1875: real time 0.3108
MIXING: cpu time 0.1032: real time 0.1031
--------------------------------------------
LOOP: cpu time 9.6725: real time 10.3581
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1158413E-03 (-0.4457098E-06)
number of electron 519.9999996 magnetization
augmentation part -30.0965925 magnetization
Broyden mixing:
rms(total) = 0.32449E-03 rms(broyden)= 0.32446E-03
rms(prec ) = 0.49366E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4120
7.4009 3.2695 2.3138 2.2766 2.2766 1.4067 1.4067 1.0931 1.0931 0.8834
0.8834 0.5996 0.2857 0.3157 0.5432 0.3732 0.4968 0.4566 0.4328 0.4328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25529.20821913
-Hartree energ DENC = -38615.14618077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.52362588
PAW double counting = 57324.48338910 -55067.34289684
entropy T*S EENTRO = 0.02832668
eigenvalues EBANDS = -2114.11018198
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.12084845 eV
energy without entropy = -657.14917513 energy(sigma->0) = -657.13029068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 1.3361: real time 1.3360
SETDIJ: cpu time 0.0544: real time 0.0544
EDDAV: cpu time 7.8666: real time 8.1877
DOS: cpu time 0.0108: real time 0.0108
CHARGE: cpu time 0.2022: real time 0.4161
MIXING: cpu time 0.0588: real time 0.0588
--------------------------------------------
LOOP: cpu time 9.5297: real time 10.0648
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.9621505E-04 (-0.4516377E-06)
number of electron 519.9999996 magnetization
augmentation part -30.0965942 magnetization
Broyden mixing:
rms(total) = 0.19965E-03 rms(broyden)= 0.19962E-03
rms(prec ) = 0.32572E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4562
7.8186 3.5470 2.5101 2.5101 2.3843 1.5044 1.5044 1.0725 1.0725 1.0862
0.8785 0.8785 0.2857 0.3157 0.5494 0.3733 0.5082 0.4777 0.4446 0.4446
0.4141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25529.20821913
-Hartree energ DENC = -38615.19940503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.52317645
PAW double counting = 57323.36652596 -55066.22633600
entropy T*S EENTRO = 0.02830444
eigenvalues EBANDS = -2114.05717883
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.12094467 eV
energy without entropy = -657.14924911 energy(sigma->0) = -657.13037948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.7795: real time 0.7795
SETDIJ: cpu time 0.0481: real time 0.0481
EDDAV: cpu time 8.1786: real time 8.3520
DOS: cpu time 0.0129: real time 0.0130
CHARGE: cpu time 0.1684: real time 0.2316
MIXING: cpu time 0.1113: real time 0.1118
--------------------------------------------
LOOP: cpu time 9.3000: real time 9.5372
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.6797511E-04 (-0.4404918E-06)
number of electron 519.9999996 magnetization
augmentation part -30.0966002 magnetization
Broyden mixing:
rms(total) = 0.14479E-03 rms(broyden)= 0.14477E-03
rms(prec ) = 0.21318E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4447
7.9868 3.6863 2.7618 2.4092 2.3597 1.5281 1.5281 1.1229 1.1229 1.1564
0.8670 0.8670 0.2857 0.3157 0.5667 0.5667 0.5270 0.4711 0.4445 0.4445
0.3732 0.3922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25529.20821913
-Hartree energ DENC = -38615.23026789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.52314711
PAW double counting = 57323.39772397 -55066.25771335
entropy T*S EENTRO = 0.02827854
eigenvalues EBANDS = -2114.02620805
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.12101264 eV
energy without entropy = -657.14929119 energy(sigma->0) = -657.13043883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.7692: real time 0.7689
SETDIJ: cpu time 0.0489: real time 0.0488
EDDAV: cpu time 7.1958: real time 7.5261
DOS: cpu time 0.0019: real time 0.0208
CHARGE: cpu time 0.1793: real time 0.2587
MIXING: cpu time 0.0879: real time 0.0880
--------------------------------------------
LOOP: cpu time 8.2923: real time 8.7206
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1610919E-04 (-0.1149401E-06)
number of electron 519.9999996 magnetization
augmentation part -30.0966026 magnetization
Broyden mixing:
rms(total) = 0.10065E-03 rms(broyden)= 0.10064E-03
rms(prec ) = 0.14318E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4663
8.1369 3.7859 3.1528 2.4254 2.2990 1.6402 1.6402 1.2865 1.2865 1.1207
0.9043 0.9043 0.8345 0.2857 0.3157 0.5658 0.5292 0.3732 0.4848 0.4704
0.4425 0.4425 0.3984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25529.20821913
-Hartree energ DENC = -38615.23929443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.52316653
PAW double counting = 57323.36158514 -55066.22155223
entropy T*S EENTRO = 0.02829210
eigenvalues EBANDS = -2114.01721404
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.12102875 eV
energy without entropy = -657.14932085 energy(sigma->0) = -657.13045945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.6960: real time 0.6968
SETDIJ: cpu time 0.0794: real time 0.0795
EDDAV: cpu time 7.3590: real time 7.7720
DOS: cpu time 0.0009: real time 0.0048
CHARGE: cpu time 0.2290: real time 0.2961
MIXING: cpu time 0.0939: real time 0.0940
--------------------------------------------
LOOP: cpu time 8.4593: real time 8.9442
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.1043969E-04 (-0.1001170E-06)
number of electron 519.9999996 magnetization
augmentation part -30.0966029 magnetization
Broyden mixing:
rms(total) = 0.54266E-04 rms(broyden)= 0.54261E-04
rms(prec ) = 0.80787E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5015
8.2893 4.3870 3.2881 2.3887 2.3887 1.8078 1.8078 1.3349 1.3349 1.0242
1.0242 0.9522 0.8558 0.8558 0.2857 0.3157 0.5615 0.5400 0.3732 0.4781
0.4596 0.4445 0.4445 0.3947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25529.20821913
-Hartree energ DENC = -38615.24998829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.52306405
PAW double counting = 57322.91111122 -55065.77098943
entropy T*S EENTRO = 0.02829518
eigenvalues EBANDS = -2114.00672507
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.12103919 eV
energy without entropy = -657.14933437 energy(sigma->0) = -657.13047092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.7467: real time 0.7464
SETDIJ: cpu time 0.0480: real time 0.0480
EDDAV: cpu time 6.1642: real time 6.4473
DOS: cpu time 0.0437: real time 0.0438
--------------------------------------------
LOOP: cpu time 7.0102: real time 7.2931
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.3418267E-05 (-0.5227084E-07)
number of electron 519.9999996 magnetization
augmentation part -30.0966029 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25529.20821913
-Hartree energ DENC = -38615.25632347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.52303734
PAW double counting = 57322.91336623 -55065.77321582
entropy T*S EENTRO = 0.02830448
eigenvalues EBANDS = -2114.00045793
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.12104261 eV
energy without entropy = -657.14934709 energy(sigma->0) = -657.13047744
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -88.6095 2 -88.3115 3 -88.0452 4 -88.6343 5 -88.6162
6 -88.3222 7 -88.3888 8 -89.0813 9 -88.7977 10 -88.3091
11 -88.0225 12 -88.6815 13 -88.4153 14 -88.2893 15 -88.4181
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.2133: real time 0.3497
FORLOC: cpu time 0.7492: real time 0.7494
FORNL : cpu time 1.2018: real time 1.4869
STRESS: cpu time 3.3103: real time 3.4022
FORCOR: cpu time 4.2484: real time 4.2413
FORHAR: cpu time 2.5487: real time 2.5439
MIXING: cpu time 0.3169: real time 0.3166
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Total -25.2853181 29.0246035 -8.5045364 1.2196003 0.1928515 -0.5017463
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VOLUME and BASIS-vectors are now :
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-----------------------------------------------------------------------------------------------
0.812E+00 -.111E-01 -.624E+02 -.145E-12 0.542E-13 0.109E-11 -.778E+00 0.997E-02 0.624E+02 -.169E-05 0.736E-04 0.561E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.97759 2.00823 12.51645 0.004877 -0.000961 -0.005521
2.88041 1.92064 8.39875 -0.098141 0.036117 -0.003111
0.96028 1.92064 7.02616 -0.061483 -0.073139 -0.065334
2.92529 2.04212 13.91356 -0.002031 0.000655 -0.006544
0.96237 0.00300 11.18167 0.002695 0.000040 -0.004419
2.88041 0.00051 9.75546 -0.397201 -0.001554 -0.080854
0.96028 0.00051 5.65255 0.048530 -0.001488 0.050097
1.94416 0.06803 14.67986 -0.005542 -0.000569 0.006258
1.00346 5.75805 12.59054 0.005695 -0.000215 -0.002989
2.88041 5.76091 8.39875 -0.004157 -0.003365 0.000434
0.96028 5.76091 7.02616 -0.029614 -0.032663 -0.002684
2.97777 5.62298 13.93333 0.000718 0.001717 0.002269
0.96128 3.89115 11.12388 0.000418 0.001069 -0.003594
2.88041 3.84078 9.75546 -0.033946 -0.021624 -0.059867
0.96028 3.84078 5.65255 0.050470 0.041965 0.104508
3.51553 3.81949 15.38996 -0.000054 0.001480 -0.001615
0.96898 9.57856 12.54631 0.001034 -0.000506 0.003810
2.88041 9.60118 8.39875 -0.015093 0.021364 0.003066
0.96028 9.60118 7.02616 -0.017665 0.040334 -0.004154
2.94944 9.56853 13.85542 -0.000710 0.001628 0.001448
0.96653 7.65877 11.17495 0.000501 0.001337 -0.000115
2.88041 7.68105 9.75546 -0.258540 -0.038363 -0.064492
0.96028 7.68105 5.65255 -0.010769 0.002297 -0.080966
3.95589 7.61271 14.61823 -0.000903 0.002506 -0.000035
0.95067 13.34255 12.47393 -0.000267 0.002902 -0.003227
2.88041 13.44145 8.39875 -0.108475 -0.022373 -0.011741
0.96028 13.44145 7.02616 -0.049805 0.047247 -0.057080
2.87635 13.45433 13.83935 -0.001222 0.000982 -0.002382
0.95703 11.45665 11.10740 -0.000073 0.000249 0.000891
2.88041 11.52132 9.75546 0.031680 0.009457 -0.062867
0.96028 11.52132 5.65255 0.075495 -0.036177 0.089407
3.94331 11.52314 14.62108 -0.001744 0.000251 -0.000159
4.78166 1.83282 12.47618 -0.000021 -0.000047 -0.001907
6.72068 1.92064 8.39875 0.096707 0.018270 -0.004906
4.80055 1.92064 7.02616 -0.001937 -0.014127 0.007501
6.72929 1.90913 13.82152 -0.002781 -0.000864 -0.002838
4.79797 0.01114 11.04734 -0.001110 -0.000032 0.001199
6.72068 0.00051 9.75546 0.344711 -0.004023 -0.104693
4.80055 0.00051 5.65255 0.018108 -0.000759 -0.035866
7.67283 15.30498 14.68937 -0.001075 0.002127 0.000203
4.80175 5.74711 12.39418 -0.001393 -0.001026 0.000644
6.72068 5.76091 8.39875 0.011247 -0.005168 -0.003728
4.80055 5.76091 7.02616 -0.011667 -0.006039 -0.062160
6.64641 5.89348 13.90127 0.000080 0.000204 0.001229
4.79449 3.78183 11.11395 0.000590 -0.000909 -0.000324
6.72068 3.84078 9.75546 0.000988 0.027888 0.020792
4.80055 3.84078 5.65255 0.029098 0.009925 0.026975
5.74750 3.87865 14.63397 0.000079 -0.000318 -0.001116
4.85183 9.61808 12.37614 0.000059 0.000864 -0.000413
6.72068 9.60118 8.39875 0.000709 -0.020810 -0.005020
4.80055 9.60118 7.02616 0.006003 0.008260 -0.058618
6.60650 9.57664 13.93722 0.000899 0.000181 -0.000140
4.80347 7.67870 11.06397 -0.000440 -0.000366 -0.000056
6.72068 7.68105 9.75546 0.321014 0.014172 -0.077290
4.80055 7.68105 5.65255 0.004627 -0.002969 0.093977
6.16533 7.70626 15.36227 -0.001526 0.000370 0.000620
4.81610 13.53792 12.47504 -0.000209 -0.000645 -0.001291
6.72068 13.44145 8.39875 0.099671 -0.040392 0.005864
4.80055 13.44145 7.02616 0.010904 0.015325 0.007199
6.68870 13.33678 13.89499 -0.000174 0.003697 -0.001537
4.80501 11.58503 11.11212 0.000987 0.000312 -0.000487
6.72068 11.52132 9.75546 0.071458 0.006605 -0.004547
4.80055 11.52132 5.65255 -0.030504 -0.007945 0.025821
6.16759 11.49321 15.29213 -0.004649 0.002844 -0.005917
8.65655 2.01315 12.45816 -0.001690 0.000550 -0.000331
10.56095 1.92064 8.39875 -0.104475 0.030712 -0.057268
8.64082 1.92064 7.02616 0.037983 -0.048075 -0.079232
10.48288 1.76704 13.92846 -0.004407 -0.005473 -0.000851
8.63874 0.00197 11.16893 -0.000072 0.001681 -0.000343
10.56095 0.00051 9.75546 -0.167102 -0.019513 0.156595
8.64082 0.00051 5.65255 -0.030978 0.001520 0.061122
9.90002 0.00609 15.42025 -0.001840 -0.001226 0.005694
8.63432 5.79316 12.59062 -0.001867 -0.001203 -0.000222
10.56095 5.76091 8.39875 0.012289 0.035272 0.014927
8.64082 5.76091 7.02616 0.018194 -0.030467 -0.016504
10.63924 5.89350 13.87499 -0.000475 0.001452 -0.003949
8.64529 3.92256 11.12417 0.000830 -0.000933 -0.000129
10.56095 3.84078 9.75546 0.094139 -0.012643 0.085496
8.64082 3.84078 5.65255 -0.054542 0.018609 0.105844
11.31678 3.81155 14.64916 -0.008421 -0.000178 -0.000207
8.60821 9.58628 12.62236 0.001382 0.000564 0.000322
10.56095 9.60118 8.39875 -0.003108 -0.062486 0.005861
8.64082 9.60118 7.02616 0.023231 0.024134 -0.001099
10.63279 9.47526 13.87759 -0.000555 0.002578 -0.002890
8.63313 7.69763 11.18171 -0.000647 -0.000700 0.002418
10.56095 7.68105 9.75546 -0.378101 0.014808 -0.057748
8.64082 7.68105 5.65255 0.003061 -0.011022 -0.045535
11.10432 7.68131 15.40338 -0.000058 0.002937 -0.003667
8.63065 13.36471 12.49461 0.000626 0.000821 -0.000067
10.56095 13.44145 8.39875 -0.109001 -0.058588 -0.073315
8.64082 13.44145 7.02616 0.047417 0.078509 -0.060254
10.48462 13.59450 13.94001 -0.004371 0.002979 0.001671
8.64044 11.45259 11.13947 -0.000122 0.000780 -0.000814
10.56095 11.52132 9.75546 0.022230 0.082952 0.136783
8.64082 11.52132 5.65255 -0.016412 -0.019497 0.093381
11.27537 11.54720 14.71533 -0.007707 0.003716 -0.009390
12.48132 1.83553 12.59690 -0.005511 -0.000565 -0.001437
14.40122 1.92064 8.39875 0.111948 0.068450 -0.060694
12.48109 1.92064 7.02616 -0.015229 -0.022226 0.071774
14.46891 1.78753 13.94354 0.001188 -0.009521 0.005168
12.48618 15.36041 11.08035 -0.002806 -0.000410 0.000417
14.40122 0.00051 9.75546 0.212042 0.011131 0.181258
12.48109 0.00051 5.65255 -0.011001 -0.002283 -0.036697
15.07396 15.36048 15.37847 0.001780 -0.002538 0.021703
12.45244 5.73837 12.35751 -0.002293 -0.002584 -0.002540
14.40122 5.76091 8.39875 -0.001308 0.045952 0.008557
12.48109 5.76091 7.02616 -0.016296 -0.003204 -0.029802
14.34181 5.71157 13.83145 -0.001779 0.007605 -0.003975
12.48365 3.74161 11.12686 -0.001977 -0.001764 -0.001765
14.40122 3.84078 9.75546 -0.040321 -0.097744 0.094058
12.48109 3.84078 5.65255 0.013904 0.052815 -0.044868
13.59993 3.76203 14.83360 -0.005627 -0.001337 -0.017359
12.43981 9.62443 12.35592 -0.002188 -0.000884 -0.004311
14.40122 9.60118 8.39875 -0.006836 -0.021744 0.024846
12.48109 9.60118 7.02616 0.019033 0.006180 -0.028724
14.33249 9.61752 13.82164 0.000296 -0.002568 -0.001336
12.47855 7.68105 11.05304 -0.000540 -0.001666 -0.001411
14.40122 7.68105 9.75546 0.301205 -0.037877 -0.031528
12.48109 7.68105 5.65255 0.004632 -0.000203 0.072134
13.29789 7.66307 14.57410 -0.003135 0.007869 -0.001160
12.47686 13.52145 12.59956 -0.004465 0.000658 -0.000721
14.40122 13.44145 8.39875 0.110136 -0.041059 -0.045362
12.48109 13.44145 7.02616 0.014446 0.021835 0.079000
14.47625 13.58162 13.93523 0.003543 0.007466 0.006544
12.48062 11.61889 11.12611 -0.000879 0.000496 -0.002855
14.40122 11.52132 9.75546 -0.114494 0.050956 0.024978
12.48109 11.52132 5.65255 -0.010359 -0.051776 -0.054301
13.56257 11.59805 14.73811 0.001358 0.002889 -0.021271
11.65318 11.65506 19.35329 -0.000530 -0.074164 0.046154
12.23746 10.29350 19.12469 -0.013273 0.020803 -0.036603
10.26139 11.69966 18.79477 0.043492 0.008971 0.006233
12.50152 12.67844 18.66503 -0.000495 0.014884 -0.020337
11.62705 11.92735 20.82410 -0.028226 0.029378 -0.007672
-----------------------------------------------------------------------------------
total drift: 0.034111 -0.001077 0.057268
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -657.1210426111 eV
energy without entropy= -657.1493470912 energy(sigma->0) = -657.13047744
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 2.2476: real time 2.2434
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 377.2776: real time 394.8001
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 0.732 0.898 0.065 1.695
2 0.730 0.913 0.064 1.706
3 0.729 0.922 0.061 1.712
4 0.730 0.903 0.063 1.696
5 0.727 0.892 0.056 1.674
6 0.727 0.931 0.062 1.720
7 0.827 0.719 0.030 1.577
8 0.782 0.818 0.052 1.652
9 0.721 0.905 0.059 1.685
10 0.730 0.912 0.064 1.706
11 0.729 0.923 0.061 1.713
12 0.731 0.901 0.063 1.695
13 0.726 0.928 0.061 1.715
14 0.725 0.932 0.062 1.719
15 0.828 0.718 0.030 1.576
16 0.797 0.806 0.045 1.648
17 0.720 0.911 0.061 1.693
18 0.730 0.912 0.064 1.706
19 0.729 0.922 0.061 1.713
20 0.731 0.925 0.059 1.715
21 0.725 0.911 0.059 1.694
22 0.727 0.930 0.062 1.719
23 0.828 0.719 0.031 1.578
24 0.780 0.820 0.057 1.656
25 0.731 0.910 0.066 1.707
26 0.730 0.913 0.064 1.706
27 0.729 0.922 0.061 1.712
28 0.726 0.926 0.061 1.713
29 0.724 0.937 0.062 1.724
30 0.725 0.931 0.062 1.718
31 0.827 0.719 0.030 1.577
32 0.781 0.814 0.056 1.651
33 0.730 0.916 0.068 1.715
34 0.730 0.912 0.064 1.707
35 0.728 0.922 0.061 1.712
36 0.727 0.927 0.060 1.714
37 0.728 0.964 0.067 1.759
38 0.726 0.932 0.062 1.720
39 0.828 0.719 0.030 1.578
40 0.784 0.811 0.051 1.646
41 0.738 0.902 0.072 1.711
42 0.730 0.913 0.064 1.706
43 0.728 0.923 0.061 1.712
44 0.731 0.902 0.064 1.698
45 0.728 0.924 0.062 1.715
46 0.726 0.927 0.061 1.715
47 0.828 0.719 0.030 1.578
48 0.783 0.809 0.053 1.645
49 0.744 0.899 0.073 1.715
50 0.729 0.913 0.064 1.706
51 0.728 0.923 0.061 1.712
52 0.728 0.890 0.064 1.682
53 0.728 0.949 0.065 1.742
54 0.726 0.932 0.062 1.720
55 0.828 0.718 0.030 1.577
56 0.797 0.813 0.046 1.656
57 0.732 0.911 0.068 1.711
58 0.729 0.913 0.064 1.707
59 0.728 0.922 0.061 1.712
60 0.730 0.903 0.064 1.697
61 0.726 0.928 0.062 1.716
62 0.725 0.930 0.062 1.717
63 0.829 0.719 0.030 1.578
64 0.788 0.823 0.046 1.656
65 0.730 0.913 0.066 1.710
66 0.731 0.910 0.064 1.706
67 0.729 0.921 0.062 1.712
68 0.731 0.899 0.065 1.695
69 0.726 0.900 0.057 1.682
70 0.727 0.925 0.061 1.713
71 0.827 0.720 0.030 1.577
72 0.796 0.810 0.045 1.651
73 0.722 0.907 0.059 1.688
74 0.730 0.912 0.064 1.706
75 0.729 0.922 0.062 1.712
76 0.730 0.902 0.065 1.697
77 0.725 0.930 0.061 1.716
78 0.726 0.928 0.062 1.715
79 0.827 0.719 0.030 1.576
80 0.768 0.857 0.052 1.678
81 0.723 0.903 0.057 1.684
82 0.731 0.911 0.064 1.706
83 0.728 0.923 0.061 1.712
84 0.730 0.900 0.064 1.695
85 0.725 0.908 0.058 1.691
86 0.726 0.930 0.062 1.718
87 0.828 0.719 0.031 1.578
88 0.807 0.793 0.046 1.646
89 0.732 0.902 0.065 1.698
90 0.731 0.911 0.064 1.706
91 0.729 0.921 0.062 1.712
92 0.731 0.895 0.065 1.692
93 0.726 0.921 0.060 1.707
94 0.727 0.925 0.061 1.713
95 0.828 0.717 0.030 1.576
96 0.766 0.860 0.051 1.677
97 0.737 0.870 0.065 1.672
98 0.731 0.911 0.064 1.706
99 0.728 0.923 0.061 1.712
100 0.731 0.893 0.065 1.690
101 0.741 0.920 0.060 1.721
102 0.726 0.926 0.061 1.714
103 0.829 0.719 0.030 1.578
104 0.790 0.822 0.046 1.658
105 0.745 0.894 0.073 1.712
106 0.730 0.911 0.064 1.706
107 0.729 0.922 0.061 1.712
108 0.731 0.921 0.061 1.714
109 0.728 0.912 0.061 1.702
110 0.726 0.928 0.062 1.715
111 0.829 0.719 0.030 1.578
112 0.762 0.866 0.050 1.678
113 0.746 0.894 0.073 1.713
114 0.730 0.912 0.064 1.706
115 0.729 0.922 0.061 1.712
116 0.731 0.925 0.061 1.717
117 0.729 0.957 0.066 1.751
118 0.726 0.929 0.062 1.717
119 0.827 0.719 0.030 1.576
120 0.787 0.800 0.057 1.644
121 0.737 0.869 0.065 1.671
122 0.730 0.911 0.064 1.706
123 0.728 0.922 0.061 1.712
124 0.731 0.896 0.066 1.693
125 0.728 0.913 0.062 1.703
126 0.725 0.931 0.062 1.718
127 0.829 0.719 0.030 1.578
128 0.764 0.863 0.052 1.679
129 0.700 1.016 0.099 1.815
130 0.140 0.001 0.000 0.140
131 0.140 0.001 0.000 0.140
132 0.140 0.001 0.000 0.141
133 0.140 0.001 0.000 0.140
--------------------------------------------------
tot 97.03 113.62 7.43 218.09
total amount of memory used by VASP MPI-rank0 170288. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12477. 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): 562.857
User time (sec): 509.715
System time (sec): 53.142
Elapsed time (sec): 596.782
Maximum memory used (kb): 632160.
Average memory used (kb): 0.
Minor page faults: 219129
Major page faults: 0
Voluntary context switches: 13565