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 0.191 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- 104 2.33 4 2.33 28 2.34
9 0.065 0.375 0.604- 21 2.37 13 2.38 108 2.38 12 2.39
10 0.188 0.375 0.403- 14 2.35 22 2.35 11 2.36 43 2.36
11 0.063 0.375 0.337- 10 2.36 106 2.36 23 2.36 15 2.36
12 0.194 0.366 0.668- 24 2.32 16 2.38 41 2.39 9 2.39
13 0.063 0.253 0.534- 1 2.34 14 2.36 110 2.36 9 2.38
14 0.188 0.250 0.468- 45 2.35 10 2.35 2 2.35 13 2.36
15 0.063 0.250 0.271- 3 2.36 11 2.36
16 0.229 0.249 0.738- 48 2.36 12 2.38 4 2.38
17 0.063 0.624 0.602- 21 2.36 29 2.37 116 2.37 20 2.37
18 0.188 0.625 0.403- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.063 0.625 0.337- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.192 0.623 0.664- 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 0.664- 8 2.34 32 2.34 25 2.36 57 2.37
29 0.062 0.746 0.533- 25 2.33 126 2.35 30 2.35 17 2.37
30 0.188 0.750 0.468- 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 2.33
38 0.438 0.000 0.468- 37 2.32 34 2.35 58 2.35 69 2.38
39 0.313 0.000 0.271- 35 2.36 59 2.36
40 0.500 0.996 0.704- 60 2.34 72 2.34 36 2.35
41 0.313 0.374 0.594- 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 0.667- 48 2.32 56 2.38 73 2.38 41 2.39
45 0.312 0.246 0.533- 41 2.35 14 2.35 46 2.36 33 2.38
46 0.438 0.250 0.468- 34 2.35 42 2.35 45 2.36 77 2.36
47 0.313 0.250 0.271- 35 2.36 43 2.36
48 0.374 0.253 0.702- 44 2.32 36 2.35 16 2.36
49 0.316 0.626 0.593- 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 0.624 0.668- 49 2.35 64 2.39 56 2.39 81 2.39
53 0.313 0.500 0.531- 54 2.32 22 2.33 49 2.34 41 2.35
54 0.438 0.500 0.468- 53 2.32 50 2.35 42 2.35 85 2.39
55 0.313 0.500 0.271- 43 2.36 51 2.36
56 0.401 0.502 0.737- 24 2.33 44 2.38 52 2.39
57 0.314 0.881 0.598- 37 2.33 60 2.36 28 2.37 61 2.38
58 0.438 0.875 0.403- 38 2.35 62 2.35 59 2.36 91 2.36
59 0.313 0.875 0.337- 26 2.36 58 2.36 39 2.36 63 2.36
60 0.435 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 0.734- 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 0.683 0.116 0.668- 80 2.32 65 2.36 72 2.38 97 2.40
69 0.562 0.000 0.536- 38 2.38 70 2.39 65 2.39 89 2.40
70 0.688 0.000 0.468- 101 2.34 90 2.35 66 2.35 69 2.39
71 0.563 0.000 0.271- 67 2.36 91 2.36
72 0.645 0.001 0.739- 40 2.34 68 2.38 92 2.38
73 0.562 0.377 0.604- 85 2.37 77 2.38 44 2.38 76 2.38
74 0.688 0.375 0.403- 78 2.35 86 2.35 75 2.36 107 2.36
75 0.563 0.375 0.337- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.693 0.384 0.666- 80 2.32 105 2.37 73 2.38 88 2.40
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 2.37
79 0.563 0.250 0.271- 67 2.36 75 2.36
80 0.739 0.248 0.702- 112 2.30 76 2.32 68 2.32
81 0.560 0.624 0.605- 85 2.38 93 2.38 84 2.39 52 2.39
82 0.688 0.625 0.403- 86 2.35 94 2.35 83 2.36 115 2.36
83 0.563 0.625 0.337- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.692 0.617 0.666- 96 2.33 113 2.37 81 2.39 88 2.40
85 0.562 0.501 0.536- 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 0.739- 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 0.563 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 0.751 0.706- 128 2.29 84 2.33 92 2.33
97 0.813 0.119 0.604- 101 2.37 100 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 0.941 0.118 0.668- 112 2.34 1 2.36 104 2.37 97 2.40
101 0.813 0.000 0.531- 102 2.33 70 2.34 97 2.37 121 2.38
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 0.982 0.000 0.736- 8 2.33 124 2.36 100 2.37
105 0.811 0.374 0.593- 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 0.933 0.371 0.664- 112 2.32 120 2.33 9 2.38 105 2.40
109 0.813 0.244 0.534- 105 2.35 110 2.36 78 2.37 97 2.41
110 0.938 0.250 0.468- 98 2.35 106 2.35 109 2.36 13 2.36
111 0.813 0.250 0.271- 99 2.36 107 2.36
112 0.887 0.246 0.715- 80 2.30 108 2.32 100 2.34
113 0.810 0.627 0.593- 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 2.32 105 2.34 113 2.34
118 0.938 0.500 0.468- 117 2.32 114 2.35 106 2.35 21 2.39
119 0.813 0.500 0.271- 107 2.36 115 2.36
120 0.866 0.498 0.699- 108 2.33 116 2.34 88 2.35
121 0.812 0.880 0.604- 101 2.38 92 2.40 124 2.40 125 2.40
122 0.938 0.875 0.403- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.813 0.875 0.337- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.942 0.883 0.668- 128 2.33 25 2.36 104 2.36 121 2.40
125 0.812 0.756 0.534- 113 2.34 94 2.36 126 2.36 121 2.40
126 0.938 0.750 0.468- 29 2.35 114 2.35 122 2.35 125 2.36
127 0.813 0.750 0.271- 115 2.36 123 2.36
128 0.883 0.755 0.707- 96 2.29 116 2.31 124 2.33
129 0.756 0.758 0.918- 132 1.49 133 1.49 130 1.50 131 1.50
130 0.789 0.666 0.912- 129 1.50
131 0.666 0.763 0.891- 129 1.50
132 0.816 0.817 0.882- 129 1.49
133 0.756 0.782 0.987- 129 1.49
LATTYP: Found a simple tetragonal cell.
ALAT = 15.3610800000
C/A-ratio = 1.3581024251
Lattice vectors:
A1 = ( 15.3610800000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.3610800000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 20.8619200000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4922.6366
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
position of ions in fractional coordinates (direct lattice)
0.063684110 0.130939490 0.600382330
0.187527620 0.125066080 0.402860620
0.062527620 0.125066080 0.337066570
0.190587880 0.133232990 0.667305850
0.062637040 0.000319610 0.536356080
0.187527620 0.000066080 0.467893230
0.062527620 0.000066080 0.271223760
0.127102020 0.004408150 0.703769510
0.065045810 0.374811200 0.603981060
0.187527620 0.375066080 0.402860620
0.062527620 0.375066080 0.337066570
0.193856170 0.366083710 0.668120030
0.062632740 0.253398430 0.533516500
0.187527620 0.250066080 0.467893230
0.062527620 0.250066080 0.271223760
0.229018520 0.248875050 0.738090150
0.063041310 0.623615070 0.601677200
0.187527620 0.625066080 0.402860620
0.062527620 0.625066080 0.337066570
0.192042720 0.622878720 0.664373740
0.062895540 0.498538450 0.536025670
0.187527620 0.500066080 0.467893230
0.062527620 0.500066080 0.271223760
0.257568710 0.495588130 0.700974910
0.062026290 0.868548340 0.598200890
0.187527620 0.875066080 0.402860620
0.062527620 0.875066080 0.337066570
0.187342860 0.875563500 0.663738820
0.062350160 0.745815250 0.532672350
0.187527620 0.750066080 0.467893230
0.062527620 0.750066080 0.271223760
0.257046810 0.749930830 0.701135400
0.311418890 0.119450640 0.598369850
0.437527620 0.125066080 0.402860620
0.312527620 0.125066080 0.337066570
0.438283980 0.124474630 0.662824860
0.312370110 0.000804060 0.529872900
0.437527620 0.000066080 0.467893230
0.312527620 0.000066080 0.271223760
0.499617650 0.996409580 0.704285860
0.312669730 0.374205940 0.594388440
0.437527620 0.375066080 0.402860620
0.312527620 0.375066080 0.337066570
0.432825080 0.383776880 0.666609340
0.312138220 0.246266860 0.533005290
0.437527620 0.250066080 0.467893230
0.312527620 0.250066080 0.271223760
0.374301560 0.252664460 0.701810390
0.315960730 0.626180450 0.593487670
0.437527620 0.625066080 0.402860620
0.312527620 0.625066080 0.337066570
0.430145330 0.623538400 0.668344220
0.312729240 0.499934940 0.530591270
0.437527620 0.500066080 0.467893230
0.312527620 0.500066080 0.271223760
0.401429680 0.501773480 0.736619310
0.313615780 0.881347510 0.598322900
0.437527620 0.875066080 0.402860620
0.312527620 0.875066080 0.337066570
0.435495630 0.868139130 0.666455620
0.312824080 0.754248160 0.532924920
0.437527620 0.750066080 0.467893230
0.312527620 0.750066080 0.271223760
0.401800470 0.748141850 0.733572070
0.563740570 0.131217330 0.597464910
0.687527620 0.125066080 0.402860620
0.562527620 0.125066080 0.337066570
0.682812710 0.115535030 0.667834200
0.562415490 0.000205000 0.535711630
0.687527620 0.000066080 0.467893230
0.562527620 0.000066080 0.271223760
0.644676310 0.000533530 0.738986890
0.562266700 0.377216000 0.603807710
0.687527620 0.375066080 0.402860620
0.562527620 0.375066080 0.337066570
0.692700020 0.383790670 0.665504090
0.562818650 0.255461000 0.533478640
0.687527620 0.250066080 0.467893230
0.562527620 0.250066080 0.271223760
0.738770000 0.248385990 0.701570710
0.560498480 0.624135680 0.605385640
0.687527620 0.625066080 0.402860620
0.562527620 0.625066080 0.337066570
0.692228900 0.616776220 0.665694350
0.562038150 0.501207170 0.536262390
0.687527620 0.500066080 0.467893230
0.562527620 0.500066080 0.271223760
0.723259000 0.500012910 0.738733190
0.561916750 0.870080040 0.599283400
0.687527620 0.875066080 0.402860620
0.562527620 0.875066080 0.337066570
0.682870590 0.884656870 0.668455980
0.562505390 0.745621170 0.534257910
0.687527620 0.750066080 0.467893230
0.562527620 0.750066080 0.271223760
0.733924770 0.751475880 0.706350260
0.812626580 0.119394440 0.603704650
0.937527620 0.125066080 0.402860620
0.812527620 0.125066080 0.337066570
0.941394970 0.118028050 0.668457030
0.812842460 0.000045680 0.531334090
0.937527620 0.000066080 0.467893230
0.812527620 0.000066080 0.271223760
0.981658190 0.000331670 0.735548330
0.810824870 0.373823780 0.592777910
0.937527620 0.375066080 0.402860620
0.812527620 0.375066080 0.337066570
0.933462590 0.370939660 0.663711170
0.812755280 0.243848880 0.533701660
0.937527620 0.250066080 0.467893230
0.812527620 0.250066080 0.271223760
0.887030090 0.245502750 0.715133560
0.809851880 0.626676240 0.592751820
0.937527620 0.625066080 0.402860620
0.812527620 0.625066080 0.337066570
0.933061950 0.625915200 0.662970720
0.812378070 0.500206790 0.530143380
0.937527620 0.500066080 0.467893230
0.812527620 0.500066080 0.271223760
0.866220220 0.498415040 0.699075500
0.812225860 0.880301050 0.603916380
0.937527620 0.875066080 0.402860620
0.812527620 0.875066080 0.337066570
0.942158240 0.883450620 0.667957880
0.812457640 0.756289020 0.533613450
0.937527620 0.750066080 0.467893230
0.812527620 0.750066080 0.271223760
0.882805080 0.754600880 0.707293780
0.756393440 0.757735600 0.917764220
0.789277150 0.666026450 0.912480250
0.666067670 0.762798380 0.890573340
0.815638000 0.817266710 0.881853960
0.755774350 0.781670500 0.987207660
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
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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)
0.06368411 0.13093949 0.60038233
0.18752762 0.12506608 0.40286062
0.06252762 0.12506608 0.33706657
0.19058788 0.13323299 0.66730585
0.06263704 0.00031961 0.53635608
0.18752762 0.00006608 0.46789323
0.06252762 0.00006608 0.27122376
0.12710202 0.00440815 0.70376951
0.06504581 0.37481120 0.60398106
0.18752762 0.37506608 0.40286062
0.06252762 0.37506608 0.33706657
0.19385617 0.36608371 0.66812003
0.06263274 0.25339843 0.53351650
0.18752762 0.25006608 0.46789323
0.06252762 0.25006608 0.27122376
0.22901852 0.24887505 0.73809015
0.06304131 0.62361507 0.60167720
0.18752762 0.62506608 0.40286062
0.06252762 0.62506608 0.33706657
0.19204272 0.62287872 0.66437374
0.06289554 0.49853845 0.53602567
0.18752762 0.50006608 0.46789323
0.06252762 0.50006608 0.27122376
0.25756871 0.49558813 0.70097491
0.06202629 0.86854834 0.59820089
0.18752762 0.87506608 0.40286062
0.06252762 0.87506608 0.33706657
0.18734286 0.87556350 0.66373882
0.06235016 0.74581525 0.53267235
0.18752762 0.75006608 0.46789323
0.06252762 0.75006608 0.27122376
0.25704681 0.74993083 0.70113540
0.31141889 0.11945064 0.59836985
0.43752762 0.12506608 0.40286062
0.31252762 0.12506608 0.33706657
0.43828398 0.12447463 0.66282486
0.31237011 0.00080406 0.52987290
0.43752762 0.00006608 0.46789323
0.31252762 0.00006608 0.27122376
0.49961765 0.99640958 0.70428586
0.31266973 0.37420594 0.59438844
0.43752762 0.37506608 0.40286062
0.31252762 0.37506608 0.33706657
0.43282508 0.38377688 0.66660934
0.31213822 0.24626686 0.53300529
0.43752762 0.25006608 0.46789323
0.31252762 0.25006608 0.27122376
0.37430156 0.25266446 0.70181039
0.31596073 0.62618045 0.59348767
0.43752762 0.62506608 0.40286062
0.31252762 0.62506608 0.33706657
0.43014533 0.62353840 0.66834422
0.31272924 0.49993494 0.53059127
0.43752762 0.50006608 0.46789323
0.31252762 0.50006608 0.27122376
0.40142968 0.50177348 0.73661931
0.31361578 0.88134751 0.59832290
0.43752762 0.87506608 0.40286062
0.31252762 0.87506608 0.33706657
0.43549563 0.86813913 0.66645562
0.31282408 0.75424816 0.53292492
0.43752762 0.75006608 0.46789323
0.31252762 0.75006608 0.27122376
0.40180047 0.74814185 0.73357207
0.56374057 0.13121733 0.59746491
0.68752762 0.12506608 0.40286062
0.56252762 0.12506608 0.33706657
0.68281271 0.11553503 0.66783420
0.56241549 0.00020500 0.53571163
0.68752762 0.00006608 0.46789323
0.56252762 0.00006608 0.27122376
0.64467631 0.00053353 0.73898689
0.56226670 0.37721600 0.60380771
0.68752762 0.37506608 0.40286062
0.56252762 0.37506608 0.33706657
0.69270002 0.38379067 0.66550409
0.56281865 0.25546100 0.53347864
0.68752762 0.25006608 0.46789323
0.56252762 0.25006608 0.27122376
0.73877000 0.24838599 0.70157071
0.56049848 0.62413568 0.60538564
0.68752762 0.62506608 0.40286062
0.56252762 0.62506608 0.33706657
0.69222890 0.61677622 0.66569435
0.56203815 0.50120717 0.53626239
0.68752762 0.50006608 0.46789323
0.56252762 0.50006608 0.27122376
0.72325900 0.50001291 0.73873319
0.56191675 0.87008004 0.59928340
0.68752762 0.87506608 0.40286062
0.56252762 0.87506608 0.33706657
0.68287059 0.88465687 0.66845598
0.56250539 0.74562117 0.53425791
0.68752762 0.75006608 0.46789323
0.56252762 0.75006608 0.27122376
0.73392477 0.75147588 0.70635026
0.81262658 0.11939444 0.60370465
0.93752762 0.12506608 0.40286062
0.81252762 0.12506608 0.33706657
0.94139497 0.11802805 0.66845703
0.81284246 0.00004568 0.53133409
0.93752762 0.00006608 0.46789323
0.81252762 0.00006608 0.27122376
0.98165819 0.00033167 0.73554833
0.81082487 0.37382378 0.59277791
0.93752762 0.37506608 0.40286062
0.81252762 0.37506608 0.33706657
0.93346259 0.37093966 0.66371117
0.81275528 0.24384888 0.53370166
0.93752762 0.25006608 0.46789323
0.81252762 0.25006608 0.27122376
0.88703009 0.24550275 0.71513356
0.80985188 0.62667624 0.59275182
0.93752762 0.62506608 0.40286062
0.81252762 0.62506608 0.33706657
0.93306195 0.62591520 0.66297072
0.81237807 0.50020679 0.53014338
0.93752762 0.50006608 0.46789323
0.81252762 0.50006608 0.27122376
0.86622022 0.49841504 0.69907550
0.81222586 0.88030105 0.60391638
0.93752762 0.87506608 0.40286062
0.81252762 0.87506608 0.33706657
0.94215824 0.88345062 0.66795788
0.81245764 0.75628902 0.53361345
0.93752762 0.75006608 0.46789323
0.81252762 0.75006608 0.27122376
0.88280508 0.75460088 0.70729378
0.75639344 0.75773560 0.91776422
0.78927715 0.66602645 0.91248025
0.66606767 0.76279838 0.89057334
0.81563800 0.81726671 0.88185396
0.75577435 0.78167050 0.98720766
position of ions in cartesian coordinates (Angst):
0.97825671 2.01137198 12.52512814
2.88062677 1.92115006 8.40444603
0.96049177 1.92115006 7.03185582
2.92763567 2.04660262 13.92128126
0.96217258 0.00490955 11.18941763
2.88062677 0.00101506 9.76115113
0.96049177 0.00101506 5.65824838
1.95242430 0.06771394 14.68198322
0.99917389 5.75750483 12.60020456
2.88062677 5.76142006 8.40444603
0.96049177 5.76142006 7.03185582
2.97784014 5.62344116 13.93826662
0.96210653 3.89247356 11.13017854
2.88062677 3.84128506 9.76115113
0.96049177 3.84128506 5.65824838
3.51797181 3.82298955 15.39797766
0.96838261 9.57940098 12.55214161
2.88062677 9.60169006 8.40444603
0.96049177 9.60169006 7.03185582
2.94998359 9.56808985 13.86011181
0.96614342 7.65808901 11.18252465
2.88062677 7.68155506 9.76115113
0.96049177 7.68155506 5.65824838
3.95653356 7.61276891 14.62368249
0.95279080 13.34184053 12.47961911
2.88062677 13.44196006 8.40444603
0.96049177 13.44196006 7.03185582
2.87778866 13.44960097 13.84686616
0.95776580 11.45652772 11.11256795
2.88062677 11.52182506 9.76115113
0.96049177 11.52182506 5.65824838
3.94851661 11.51974747 14.62703062
4.78373048 1.83489084 12.48314394
6.72089677 1.92115006 8.40444603
4.80076177 1.92115006 7.03185582
6.73251528 1.91206475 13.82779920
4.79834225 0.01235123 11.05416605
6.72089677 0.00101506 9.76115113
4.80076177 0.00101506 5.65824838
7.67466669 15.30592727 14.69275527
4.80294474 5.74820738 12.40008408
6.72089677 5.76142006 8.40444603
4.80076177 5.76142006 7.03185582
6.64866068 5.89522736 13.90675072
4.79478017 3.78292494 11.11951372
6.72089677 3.84128506 9.76115113
4.80076177 3.84128506 5.65824838
5.74967621 3.88119898 14.64111221
4.85349805 9.61880799 12.38129229
6.72089677 9.60169006 8.40444603
4.80076177 9.60169006 7.03185582
6.60749683 9.57822325 13.94294365
4.80385887 7.67954061 11.06915263
6.72089677 7.68155506 9.76115113
4.80076177 7.68155506 5.65824838
6.16639343 7.70778257 15.36729312
4.81747709 13.53844961 12.48216447
6.72089677 13.44196006 8.40444603
4.80076177 13.44196006 7.03185582
6.68968321 13.33555463 13.90354383
4.80531572 11.58606633 11.11783705
6.72089677 11.52182506 9.76115113
4.80076177 11.52182506 5.65824838
6.17208916 11.49226681 15.30372184
8.65966400 2.01563990 12.46426516
10.56116677 1.92115006 8.40444603
8.64103177 1.92115006 7.03185582
10.48874066 1.77474284 13.93230365
8.63930934 0.00314902 11.17597317
10.56116677 0.00101506 9.76115113
8.64103177 0.00101506 5.65824838
9.90292437 0.00819560 15.41668538
8.63702376 5.79444515 12.59658814
10.56116677 5.76142006 8.40444603
8.64103177 5.76142006 7.03185582
10.64062042 5.89543919 13.88369309
8.64550231 3.92415686 11.12938871
10.56116677 3.84128506 9.76115113
8.64103177 3.84128506 5.65824838
11.34830507 3.81547706 14.63611203
8.60986199 9.58739811 12.62950679
10.56116677 9.60169006 8.40444603
8.64103177 9.60169006 7.03185582
10.63338351 9.47434886 13.88766227
8.63351299 7.69908343 11.18746308
10.56116677 7.68155506 9.76115113
8.64103177 7.68155506 5.65824838
11.11003936 7.68073831 15.41139271
8.63164815 13.36536910 12.50220235
10.56116677 13.44196006 8.40444603
8.64103177 13.44196006 7.03185582
10.48962976 13.58928495 13.94527518
8.64069030 11.45354644 11.14564578
10.56116677 11.52182506 9.76115113
8.64103177 11.52182506 5.65824838
11.27387711 11.54348111 14.73582262
12.48282191 1.83402754 12.59443811
14.40143677 1.92115006 8.40444603
12.48130177 1.92115006 7.03185582
14.46084345 1.81303832 13.94529708
12.48613806 0.00070169 11.08464928
14.40143677 0.00101506 9.76115113
12.48130177 0.00101506 5.65824838
15.07932999 0.00509481 15.34495042
12.45514569 5.74233699 12.36648534
14.40143677 5.76142006 8.40444603
12.48130177 5.76142006 7.03185582
14.33899352 5.69803379 13.84628933
12.48479888 3.74578215 11.13404133
14.40143677 3.84128506 9.76115113
12.48130177 3.84128506 5.65824838
13.62574017 3.77118738 14.91905912
12.44019952 9.62642386 12.36594105
14.40143677 9.60169006 8.40444603
12.48130177 9.60169006 7.03185582
14.33283926 9.61473346 13.83084212
12.47900452 7.68371652 11.05980878
14.40143677 7.68155506 9.76115113
12.48130177 7.68155506 5.65824838
13.30607810 7.65619330 14.58405715
12.47666641 13.52237485 12.59885521
14.40143677 13.44196006 8.40444603
12.48130177 13.44196006 7.03185582
14.47256810 13.57075565 13.93488386
12.48022680 11.61741614 11.13220110
14.40143677 11.52182506 9.76115113
12.48130177 11.52182506 5.65824838
13.56083946 11.59148449 14.75550625
11.61902014 11.63963717 19.14632374
12.12414944 10.23088558 19.03608998
10.23151876 11.71740694 18.57906977
12.52908057 12.55409931 18.39716677
11.60951025 12.00730308 20.59504723
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 44177
maximum and minimum number of plane-waves per node : 44177 44177
maximum number of plane-waves: 44177
maximum index in each direction:
IXMAX= 19 IYMAX= 19 IZMAX= 26
IXMIN= -19 IYMIN= -19 IZMIN= -26
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 108 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 170281. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12470. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
INWAV: cpu time 0.0003: real time 0.0003
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 1593
Maximum index for augmentation-charges 520 (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 0.0598: real time 0.0598
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 2.4973: real time 2.4949
SETDIJ: cpu time 0.0632: real time 0.0630
EDDAV: cpu time 11.2657: real time 11.5201
DOS: cpu time 0.0211: real time 0.0211
--------------------------------------------
LOOP: cpu time 13.8534: real time 14.1060
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1528793E+04 (-0.1224655E+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 = 25561.58491353
-Hartree energ DENC = -38124.24916361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.38988129
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.00522978
eigenvalues EBANDS = -423.93763064
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1528.79341417 eV
energy without entropy = 1528.78818439 energy(sigma->0) = 1528.79167091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 12.8143: real time 13.0718
DOS: cpu time 0.0026: real time 0.0026
--------------------------------------------
LOOP: cpu time 12.8181: real time 13.0759
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2024250E+04 (-0.1941819E+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 = 25561.58491353
-Hartree energ DENC = -38124.24916361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.38988129
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.01059376
eigenvalues EBANDS = -2448.19315107
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.45674227 eV
energy without entropy = -495.46733604 energy(sigma->0) = -495.46027353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 12.5543: real time 13.3668
DOS: cpu time 0.0009: real time 0.0011
--------------------------------------------
LOOP: cpu time 12.5585: real time 13.3714
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1705309E+03 (-0.1656926E+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 = 25561.58491353
-Hartree energ DENC = -38124.24916361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.38988129
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.10526608
eigenvalues EBANDS = -2618.60819319
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -665.98764423 eV
energy without entropy = -665.88237816 energy(sigma->0) = -665.95255554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 14.4891: real time 15.1932
DOS: cpu time 0.0105: real time 0.0114
--------------------------------------------
LOOP: cpu time 14.5003: real time 15.2052
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.8372571E+01 (-0.8313796E+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 = 25561.58491353
-Hartree energ DENC = -38124.24916361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.38988129
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.12311717
eigenvalues EBANDS = -2626.96291302
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.36021516 eV
energy without entropy = -674.23709799 energy(sigma->0) = -674.31917610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 13.6367: real time 14.0971
DOS: cpu time 0.0010: real time 0.0011
CHARGE: cpu time 0.3216: real time 0.5595
MIXING: cpu time 0.0297: real time 0.0296
--------------------------------------------
LOOP: cpu time 13.9901: real time 14.6883
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2058590E+00 (-0.2052174E+00)
number of electron 519.9999999 magnetization
augmentation part -30.8586536 magnetization
Broyden mixing:
rms(total) = 0.41033E+01 rms(broyden)= 0.41030E+01
rms(prec ) = 0.42882E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25561.58491353
-Hartree energ DENC = -38124.24916361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.38988129
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.12479250
eigenvalues EBANDS = -2627.16709667
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.56607413 eV
energy without entropy = -674.44128163 energy(sigma->0) = -674.52447663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 2.3211: real time 2.3181
SETDIJ: cpu time 0.1013: real time 0.1012
EDDAV: cpu time 12.2176: real time 12.3566
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.2342: real time 0.3514
MIXING: cpu time 0.0329: real time 0.0327
--------------------------------------------
LOOP: cpu time 14.9098: real time 15.1687
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1356761E+02 (-0.2020096E+01)
number of electron 520.0000001 magnetization
augmentation part -30.4765547 magnetization
Broyden mixing:
rms(total) = 0.24431E+01 rms(broyden)= 0.24431E+01
rms(prec ) = 0.25170E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3337
2.3337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25561.58491353
-Hartree energ DENC = -38375.24175597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1199.97283342
PAW double counting = 25091.04228515 -22827.81483633
entropy T*S EENTRO = -0.07193547
eigenvalues EBANDS = -2370.80640289
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -660.99846328 eV
energy without entropy = -660.92652781 energy(sigma->0) = -660.97448479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 1.5645: real time 1.6649
SETDIJ: cpu time 0.0559: real time 0.0559
EDDAV: cpu time 11.9842: real time 12.6210
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.2489: real time 0.2965
MIXING: cpu time 0.0284: real time 0.0285
--------------------------------------------
LOOP: cpu time 13.8838: real time 14.6687
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.3651707E+01 (-0.1827127E+01)
number of electron 519.9999996 magnetization
augmentation part -30.0529916 magnetization
Broyden mixing:
rms(total) = 0.53111E+00 rms(broyden)= 0.53105E+00
rms(prec ) = 0.62747E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5915
0.7393 2.4436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25561.58491353
-Hartree energ DENC = -38576.22079049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1178.52593608
PAW double counting = 53031.92325332 -50775.80736259
entropy T*S EENTRO = 0.10336949
eigenvalues EBANDS = -2180.68630537
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.34675608 eV
energy without entropy = -657.45012557 energy(sigma->0) = -657.38121258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 1.5688: real time 1.6435
SETDIJ: cpu time 0.0603: real time 0.0602
EDDAV: cpu time 13.1053: real time 13.2679
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.2821: real time 0.3633
MIXING: cpu time 0.0271: real time 0.0270
--------------------------------------------
LOOP: cpu time 15.0459: real time 15.3641
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1588009E+00 (-0.4545854E+00)
number of electron 519.9999997 magnetization
augmentation part -30.0568098 magnetization
Broyden mixing:
rms(total) = 0.37632E+00 rms(broyden)= 0.37623E+00
rms(prec ) = 0.58196E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2553
2.4556 0.6552 0.6552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25561.58491353
-Hartree energ DENC = -38592.27193636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.01570426
PAW double counting = 57160.92540512 -54904.88511485
entropy T*S EENTRO = 0.00119887
eigenvalues EBANDS = -2167.12642113
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.50555697 eV
energy without entropy = -657.50675584 energy(sigma->0) = -657.50595659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 1.0510: real time 1.0509
SETDIJ: cpu time 0.0620: real time 0.0619
EDDAV: cpu time 13.5956: real time 13.7483
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1658: real time 0.1936
MIXING: cpu time 0.0482: real time 0.0485
--------------------------------------------
LOOP: cpu time 14.9246: real time 15.1050
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.3259581E+00 (-0.2206751E+00)
number of electron 519.9999995 magnetization
augmentation part -30.0652233 magnetization
Broyden mixing:
rms(total) = 0.23214E+00 rms(broyden)= 0.23207E+00
rms(prec ) = 0.31313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1769
2.4451 0.9631 0.9631 0.3362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25561.58491353
-Hartree energ DENC = -38597.43685904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.59514873
PAW double counting = 57883.85281426 -55627.60762426
entropy T*S EENTRO = 0.05128579
eigenvalues EBANDS = -2162.31108258
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.17959891 eV
energy without entropy = -657.23088470 energy(sigma->0) = -657.19669418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.7425: real time 0.7421
SETDIJ: cpu time 0.0470: real time 0.0470
EDDAV: cpu time 11.8627: real time 12.3911
DOS: cpu time 0.0119: real time 0.0119
CHARGE: cpu time 0.1654: real time 0.3566
MIXING: cpu time 0.0570: real time 0.0571
--------------------------------------------
LOOP: cpu time 12.8913: real time 13.6106
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.4918773E-01 (-0.8336255E-01)
number of electron 519.9999995 magnetization
augmentation part -30.0773881 magnetization
Broyden mixing:
rms(total) = 0.15132E+00 rms(broyden)= 0.15129E+00
rms(prec ) = 0.19455E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1398
2.3986 1.2337 1.2337 0.5314 0.3015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25561.58491353
-Hartree energ DENC = -38601.81766127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.40814540
PAW double counting = 58078.00273265 -55821.47237369
entropy T*S EENTRO = 0.04628923
eigenvalues EBANDS = -2158.34826835
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.13041118 eV
energy without entropy = -657.17670041 energy(sigma->0) = -657.14584092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.6811: real time 0.6819
SETDIJ: cpu time 0.0456: real time 0.0455
EDDAV: cpu time 11.9852: real time 12.4722
DOS: cpu time 0.0062: real time 0.0062
CHARGE: cpu time 0.1467: real time 0.2743
MIXING: cpu time 0.0571: real time 0.0571
--------------------------------------------
LOOP: cpu time 12.9305: real time 13.5458
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.1902754E-01 (-0.2726995E-01)
number of electron 519.9999996 magnetization
augmentation part -30.0881028 magnetization
Broyden mixing:
rms(total) = 0.85213E-01 rms(broyden)= 0.85199E-01
rms(prec ) = 0.11965E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1065
2.3209 1.3930 1.3930 0.7963 0.4269 0.3091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25561.58491353
-Hartree energ DENC = -38608.21694398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.28275922
PAW double counting = 58013.92811157 -55757.10678848
entropy T*S EENTRO = 0.00389953
eigenvalues EBANDS = -2152.30391871
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11138364 eV
energy without entropy = -657.11528317 energy(sigma->0) = -657.11268349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.6587: real time 0.6592
SETDIJ: cpu time 0.0443: real time 0.0443
EDDAV: cpu time 11.1997: real time 11.8255
DOS: cpu time 0.0070: real time 0.0070
CHARGE: cpu time 0.1656: real time 0.2632
MIXING: cpu time 0.0259: real time 0.0259
--------------------------------------------
LOOP: cpu time 12.1023: real time 12.8263
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1096190E-02 (-0.1243541E-01)
number of electron 519.9999995 magnetization
augmentation part -30.0919384 magnetization
Broyden mixing:
rms(total) = 0.68889E-01 rms(broyden)= 0.68874E-01
rms(prec ) = 0.10288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0637
2.0192 2.0192 1.3501 0.9353 0.4827 0.3096 0.3300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25561.58491353
-Hartree energ DENC = -38613.70496978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.20454483
PAW double counting = 57883.52100101 -55626.57621426
entropy T*S EENTRO = 0.02453852
eigenvalues EBANDS = -2147.03930613
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11247983 eV
energy without entropy = -657.13701835 energy(sigma->0) = -657.12065934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.6962: real time 0.6993
SETDIJ: cpu time 0.0438: real time 0.0438
EDDAV: cpu time 11.9349: real time 12.2540
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1166: real time 0.2846
MIXING: cpu time 0.0275: real time 0.0275
--------------------------------------------
LOOP: cpu time 12.8207: real time 13.3109
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.5157097E-02 (-0.5578993E-02)
number of electron 519.9999995 magnetization
augmentation part -30.0956590 magnetization
Broyden mixing:
rms(total) = 0.40015E-01 rms(broyden)= 0.40006E-01
rms(prec ) = 0.56439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0590
2.2041 2.2041 1.3207 0.9432 0.7270 0.4638 0.3249 0.2843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25561.58491353
-Hartree energ DENC = -38619.25358889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.10381692
PAW double counting = 57712.23116379 -55455.18655557
entropy T*S EENTRO = 0.02447298
eigenvalues EBANDS = -2141.68601379
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10732274 eV
energy without entropy = -657.13179572 energy(sigma->0) = -657.11548040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.6239: real time 0.6693
SETDIJ: cpu time 0.0453: real time 0.0454
EDDAV: cpu time 12.3822: real time 12.6516
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1772: real time 0.2515
MIXING: cpu time 0.0315: real time 0.0315
--------------------------------------------
LOOP: cpu time 13.2617: real time 13.6509
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.1168027E-02 (-0.1865419E-02)
number of electron 519.9999996 magnetization
augmentation part -30.0978855 magnetization
Broyden mixing:
rms(total) = 0.28355E-01 rms(broyden)= 0.28352E-01
rms(prec ) = 0.38292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1104
2.4696 2.4696 1.3117 1.3117 0.9174 0.4602 0.4602 0.3107 0.2828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25561.58491353
-Hartree energ DENC = -38623.43964910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.99512490
PAW double counting = 57600.83202292 -55343.73859945
entropy T*S EENTRO = 0.01533902
eigenvalues EBANDS = -2137.64715884
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10615471 eV
energy without entropy = -657.12149373 energy(sigma->0) = -657.11126771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.6828: real time 0.6852
SETDIJ: cpu time 0.0460: real time 0.0461
EDDAV: cpu time 11.3490: real time 11.6140
DOS: cpu time 0.0136: real time 0.0136
CHARGE: cpu time 0.0948: real time 0.2719
MIXING: cpu time 0.0314: real time 0.0747
--------------------------------------------
LOOP: cpu time 12.2185: real time 12.7063
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2320633E-03 (-0.8713484E-03)
number of electron 519.9999995 magnetization
augmentation part -30.0978598 magnetization
Broyden mixing:
rms(total) = 0.15899E-01 rms(broyden)= 0.15897E-01
rms(prec ) = 0.24332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1432
2.6731 2.6731 1.4405 1.4405 0.9821 0.7115 0.5025 0.4148 0.3089 0.2847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25561.58491353
-Hartree energ DENC = -38630.19242791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.82044161
PAW double counting = 57447.71135484 -55190.57855785
entropy T*S EENTRO = 0.01885276
eigenvalues EBANDS = -2131.11218265
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10638677 eV
energy without entropy = -657.12523953 energy(sigma->0) = -657.11267103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.5994: real time 0.6978
SETDIJ: cpu time 0.0444: real time 0.0444
EDDAV: cpu time 11.5858: real time 11.9506
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1350: real time 0.2882
MIXING: cpu time 0.0374: real time 0.0489
--------------------------------------------
LOOP: cpu time 12.4035: real time 13.0315
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.4768492E-03 (-0.5349209E-03)
number of electron 519.9999995 magnetization
augmentation part -30.0971315 magnetization
Broyden mixing:
rms(total) = 0.10770E-01 rms(broyden)= 0.10768E-01
rms(prec ) = 0.17858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1440
2.7994 2.7994 1.5715 1.5715 0.9492 0.9492 0.4979 0.4651 0.3876 0.3098
0.2835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25561.58491353
-Hartree energ DENC = -38634.73997121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.70268066
PAW double counting = 57383.88241655 -55126.74273586
entropy T*S EENTRO = 0.01918156
eigenvalues EBANDS = -2126.69008964
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10686362 eV
energy without entropy = -657.12604518 energy(sigma->0) = -657.11325747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.6219: real time 0.7159
SETDIJ: cpu time 0.0440: real time 0.0440
EDDAV: cpu time 11.6832: real time 12.1647
DOS: cpu time 0.0020: real time 0.0175
CHARGE: cpu time 0.1624: real time 0.2517
MIXING: cpu time 0.0588: real time 0.0590
--------------------------------------------
LOOP: cpu time 12.5735: real time 13.2540
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.9374652E-03 (-0.1823684E-03)
number of electron 519.9999996 magnetization
augmentation part -30.0960718 magnetization
Broyden mixing:
rms(total) = 0.63062E-02 rms(broyden)= 0.63052E-02
rms(prec ) = 0.10907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1437
3.2651 2.5722 1.6410 1.6410 0.9821 0.9821 0.7008 0.5154 0.4501 0.2838
0.3098 0.3810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25561.58491353
-Hartree energ DENC = -38638.57411784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.61631808
PAW double counting = 57349.51785570 -55092.38318072
entropy T*S EENTRO = 0.01706134
eigenvalues EBANDS = -2122.93611713
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10780109 eV
energy without entropy = -657.12486243 energy(sigma->0) = -657.11348820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.6435: real time 0.6443
SETDIJ: cpu time 0.0451: real time 0.0451
EDDAV: cpu time 11.8069: real time 12.4047
DOS: cpu time 0.0111: real time 0.0111
CHARGE: cpu time 0.1394: real time 0.2844
MIXING: cpu time 0.0613: real time 0.0615
--------------------------------------------
LOOP: cpu time 12.7083: real time 13.4520
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1016386E-02 (-0.6115467E-04)
number of electron 519.9999995 magnetization
augmentation part -30.0954628 magnetization
Broyden mixing:
rms(total) = 0.46112E-02 rms(broyden)= 0.46106E-02
rms(prec ) = 0.86504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1710
3.6505 2.5016 1.9444 1.4933 1.1932 1.1932 0.8250 0.5361 0.4582 0.4582
0.2837 0.3099 0.3759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25561.58491353
-Hartree energ DENC = -38640.74725974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.58438334
PAW double counting = 57324.52161038 -55067.38645067
entropy T*S EENTRO = 0.01957744
eigenvalues EBANDS = -2120.79892718
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.10881747 eV
energy without entropy = -657.12839491 energy(sigma->0) = -657.11534328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.6836: real time 0.7299
SETDIJ: cpu time 0.0436: real time 0.1092
EDDAV: cpu time 10.7500: real time 11.9566
DOS: cpu time 0.0114: real time 0.0114
CHARGE: cpu time 0.2036: real time 0.3119
MIXING: cpu time 0.0753: real time 0.0754
--------------------------------------------
LOOP: cpu time 11.7685: real time 13.1954
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1613776E-02 (-0.4072331E-04)
number of electron 519.9999996 magnetization
augmentation part -30.0949592 magnetization
Broyden mixing:
rms(total) = 0.34634E-02 rms(broyden)= 0.34632E-02
rms(prec ) = 0.57819E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1783
3.6982 2.3314 2.2780 1.6780 1.2281 1.2281 0.8397 0.8397 0.5283 0.2837
0.3099 0.4394 0.4394 0.3746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25561.58491353
-Hartree energ DENC = -38643.32276028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.55419872
PAW double counting = 57301.17227605 -55044.03494879
entropy T*S EENTRO = 0.01780458
eigenvalues EBANDS = -2118.25561974
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11043125 eV
energy without entropy = -657.12823583 energy(sigma->0) = -657.11636611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.7229: real time 0.7243
SETDIJ: cpu time 0.0580: real time 0.0580
EDDAV: cpu time 11.5654: real time 11.7362
DOS: cpu time 0.0012: real time 0.0012
CHARGE: cpu time 0.1690: real time 0.2240
MIXING: cpu time 0.0434: real time 0.0435
--------------------------------------------
LOOP: cpu time 12.5689: real time 12.7960
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1455666E-02 (-0.1478108E-04)
number of electron 519.9999995 magnetization
augmentation part -30.0946908 magnetization
Broyden mixing:
rms(total) = 0.24077E-02 rms(broyden)= 0.24075E-02
rms(prec ) = 0.41748E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1967
3.9032 2.4627 2.4627 1.7471 1.3963 1.0817 1.0817 0.8315 0.5823 0.5393
0.4481 0.4481 0.2837 0.3099 0.3725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25561.58491353
-Hartree energ DENC = -38644.71537793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.54850417
PAW double counting = 57313.32498440 -55056.18765435
entropy T*S EENTRO = 0.01837663
eigenvalues EBANDS = -2116.87072715
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11188691 eV
energy without entropy = -657.13026354 energy(sigma->0) = -657.11801246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.7232: real time 0.7256
SETDIJ: cpu time 0.0554: real time 0.0554
EDDAV: cpu time 9.8950: real time 10.1029
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.2672: real time 0.3061
MIXING: cpu time 0.2033: real time 0.2036
--------------------------------------------
LOOP: cpu time 11.1465: real time 11.3959
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1387167E-02 (-0.9893923E-05)
number of electron 519.9999996 magnetization
augmentation part -30.0946160 magnetization
Broyden mixing:
rms(total) = 0.16760E-02 rms(broyden)= 0.16758E-02
rms(prec ) = 0.27920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2870
4.8896 2.6041 2.6041 1.7173 1.7173 1.2070 1.2070 0.8837 0.8837 0.5363
0.2837 0.3099 0.4878 0.4437 0.4437 0.3733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25561.58491353
-Hartree energ DENC = -38645.96962958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.54767370
PAW double counting = 57319.37910660 -55062.24067128
entropy T*S EENTRO = 0.01806016
eigenvalues EBANDS = -2115.61948193
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11327408 eV
energy without entropy = -657.13133424 energy(sigma->0) = -657.11929413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 1.5810: real time 1.5824
SETDIJ: cpu time 0.0621: real time 0.0620
EDDAV: cpu time 10.1730: real time 10.3969
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.2876: real time 0.3291
MIXING: cpu time 0.0664: real time 0.0663
--------------------------------------------
LOOP: cpu time 12.1850: real time 12.4518
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.1161669E-02 (-0.1024173E-04)
number of electron 519.9999995 magnetization
augmentation part -30.0945740 magnetization
Broyden mixing:
rms(total) = 0.11711E-02 rms(broyden)= 0.11710E-02
rms(prec ) = 0.16888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3386
5.6679 2.9914 2.4311 2.0433 1.7019 1.2722 1.2722 0.8977 0.8977 0.7117
0.5483 0.2837 0.3099 0.4798 0.4374 0.4374 0.3731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25561.58491353
-Hartree energ DENC = -38647.21573393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.54700685
PAW double counting = 57314.37862561 -55057.23790697
entropy T*S EENTRO = 0.01843070
eigenvalues EBANDS = -2114.37785998
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11443575 eV
energy without entropy = -657.13286645 energy(sigma->0) = -657.12057932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 1.3424: real time 1.3410
SETDIJ: cpu time 0.0871: real time 0.0869
EDDAV: cpu time 9.6484: real time 10.0028
DOS: cpu time 0.0012: real time 0.0126
CHARGE: cpu time 0.2319: real time 0.2925
MIXING: cpu time 0.0651: real time 0.0654
--------------------------------------------
LOOP: cpu time 11.3782: real time 11.8032
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.4406361E-03 (-0.3545897E-05)
number of electron 519.9999996 magnetization
augmentation part -30.0946380 magnetization
Broyden mixing:
rms(total) = 0.72103E-03 rms(broyden)= 0.72090E-03
rms(prec ) = 0.11323E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3661
6.3787 3.2096 2.3530 2.2376 1.7475 1.2781 1.2781 0.9489 0.9489 0.8423
0.2837 0.3099 0.5524 0.3729 0.5034 0.4277 0.4582 0.4582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25561.58491353
-Hartree energ DENC = -38647.59494349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.54815693
PAW double counting = 57316.69697689 -55059.55599014
entropy T*S EENTRO = 0.01824718
eigenvalues EBANDS = -2113.99802555
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11487639 eV
energy without entropy = -657.13312357 energy(sigma->0) = -657.12095878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 1.0127: real time 1.0124
SETDIJ: cpu time 0.0591: real time 0.0590
EDDAV: cpu time 8.4535: real time 8.8573
DOS: cpu time 0.0125: real time 0.0125
CHARGE: cpu time 0.1447: real time 0.2364
MIXING: cpu time 0.1003: real time 0.1003
--------------------------------------------
LOOP: cpu time 9.7841: real time 10.2793
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2491404E-03 (-0.1404273E-05)
number of electron 519.9999996 magnetization
augmentation part -30.0946780 magnetization
Broyden mixing:
rms(total) = 0.49522E-03 rms(broyden)= 0.49515E-03
rms(prec ) = 0.73842E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3731
6.8964 3.2253 2.3225 2.2095 1.9342 1.2029 1.2029 1.0786 1.0786 0.8556
0.7818 0.5466 0.2837 0.3099 0.4867 0.3730 0.4404 0.4404 0.4206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25561.58491353
-Hartree energ DENC = -38647.77217811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.54872408
PAW double counting = 57318.33097087 -55061.19035124
entropy T*S EENTRO = 0.01816423
eigenvalues EBANDS = -2113.82002283
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11512553 eV
energy without entropy = -657.13328975 energy(sigma->0) = -657.12118027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.7858: real time 0.7870
SETDIJ: cpu time 0.0440: real time 0.0440
EDDAV: cpu time 7.7309: real time 8.2755
DOS: cpu time 0.0007: real time 0.0007
CHARGE: cpu time 0.1627: real time 0.2335
MIXING: cpu time 0.0725: real time 0.0726
--------------------------------------------
LOOP: cpu time 8.8074: real time 9.4250
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1239185E-03 (-0.4889373E-06)
number of electron 519.9999996 magnetization
augmentation part -30.0946898 magnetization
Broyden mixing:
rms(total) = 0.35768E-03 rms(broyden)= 0.35764E-03
rms(prec ) = 0.53358E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4023
7.3567 3.2219 2.3451 2.2661 2.2661 1.3884 1.3884 1.1103 1.1103 0.8647
0.8647 0.5921 0.2837 0.3099 0.5290 0.4874 0.3731 0.4458 0.4341 0.4082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25561.58491353
-Hartree energ DENC = -38647.85487610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.54837545
PAW double counting = 57317.14039999 -55060.00009251
entropy T*S EENTRO = 0.01825343
eigenvalues EBANDS = -2113.73757445
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11524944 eV
energy without entropy = -657.13350288 energy(sigma->0) = -657.12133392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.7226: real time 0.7238
SETDIJ: cpu time 0.0443: real time 0.0443
EDDAV: cpu time 7.4545: real time 7.5719
DOS: cpu time 0.0017: real time 0.0017
CHARGE: cpu time 0.1887: real time 0.3301
MIXING: cpu time 0.1151: real time 0.1153
--------------------------------------------
LOOP: cpu time 8.5282: real time 8.7884
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1114956E-03 (-0.4834898E-06)
number of electron 519.9999995 magnetization
augmentation part -30.0946933 magnetization
Broyden mixing:
rms(total) = 0.20799E-03 rms(broyden)= 0.20797E-03
rms(prec ) = 0.32606E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4423
7.7274 3.5270 2.4864 2.4864 2.3511 1.4943 1.4943 1.0905 1.0905 0.9465
0.9040 0.9040 0.2837 0.3099 0.5540 0.5140 0.4789 0.4394 0.4394 0.3730
0.3943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25561.58491353
-Hartree energ DENC = -38647.91951218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.54785497
PAW double counting = 57315.30373089 -55058.16372068
entropy T*S EENTRO = 0.01825203
eigenvalues EBANDS = -2113.67327167
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11536094 eV
energy without entropy = -657.13361297 energy(sigma->0) = -657.12144495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.8153: real time 0.8167
SETDIJ: cpu time 0.0499: real time 0.0499
EDDAV: cpu time 8.1753: real time 8.6841
DOS: cpu time 0.0010: real time 0.0062
CHARGE: cpu time 0.1852: real time 0.3074
MIXING: cpu time 0.0479: real time 0.0529
--------------------------------------------
LOOP: cpu time 9.2839: real time 9.9266
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.7130610E-04 (-0.4303962E-06)
number of electron 519.9999996 magnetization
augmentation part -30.0947003 magnetization
Broyden mixing:
rms(total) = 0.15786E-03 rms(broyden)= 0.15785E-03
rms(prec ) = 0.23326E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4407
7.9400 3.7676 2.7045 2.4455 2.2769 1.5294 1.5294 1.1300 1.1300 1.1515
0.8800 0.8800 0.2837 0.3099 0.5494 0.5494 0.5240 0.4674 0.4396 0.4396
0.3730 0.3934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25561.58491353
-Hartree energ DENC = -38647.95096706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.54789446
PAW double counting = 57315.37836846 -55058.23851116
entropy T*S EENTRO = 0.01821061
eigenvalues EBANDS = -2113.64165429
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11543225 eV
energy without entropy = -657.13364286 energy(sigma->0) = -657.12150245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.5936: real time 0.7644
SETDIJ: cpu time 0.0441: real time 0.0440
EDDAV: cpu time 7.4196: real time 7.6628
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.2194: real time 0.4518
MIXING: cpu time 0.0919: real time 0.1738
--------------------------------------------
LOOP: cpu time 8.3709: real time 9.0991
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.2174741E-04 (-0.1449873E-06)
number of electron 519.9999996 magnetization
augmentation part -30.0947043 magnetization
Broyden mixing:
rms(total) = 0.10770E-03 rms(broyden)= 0.10769E-03
rms(prec ) = 0.14881E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4582
8.0939 3.8754 3.0013 2.4559 2.2609 1.6280 1.6280 1.2862 1.2862 1.1314
0.8959 0.8959 0.7928 0.5885 0.2837 0.3099 0.5291 0.4797 0.4739 0.4383
0.4383 0.3730 0.3921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25561.58491353
-Hartree energ DENC = -38647.96293317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.54795271
PAW double counting = 57315.43946901 -55058.29960866
entropy T*S EENTRO = 0.01823003
eigenvalues EBANDS = -2113.62967414
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11545399 eV
energy without entropy = -657.13368402 energy(sigma->0) = -657.12153067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.9298: real time 1.0189
SETDIJ: cpu time 0.0471: real time 0.0471
EDDAV: cpu time 7.6526: real time 7.8735
DOS: cpu time 0.0012: real time 0.0012
CHARGE: cpu time 0.2100: real time 0.3928
MIXING: cpu time 0.1126: real time 0.2098
--------------------------------------------
LOOP: cpu time 8.9543: real time 9.5443
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1031150E-04 (-0.9396124E-07)
number of electron 519.9999996 magnetization
augmentation part -30.0947035 magnetization
Broyden mixing:
rms(total) = 0.60908E-04 rms(broyden)= 0.60902E-04
rms(prec ) = 0.90334E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4828
8.2632 4.2253 3.2731 2.3792 2.3792 1.8186 1.8186 1.3059 1.3059 1.1018
0.9369 0.9369 0.8505 0.6973 0.2837 0.3099 0.5800 0.5382 0.3730 0.4787
0.4584 0.4403 0.4403 0.3933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25561.58491353
-Hartree energ DENC = -38647.97294719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.54782124
PAW double counting = 57314.89096189 -55057.75103648
entropy T*S EENTRO = 0.01823662
eigenvalues EBANDS = -2113.61987356
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11546430 eV
energy without entropy = -657.13370093 energy(sigma->0) = -657.12154318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.8535: real time 1.0240
SETDIJ: cpu time 0.0448: real time 0.0449
EDDAV: cpu time 6.4838: real time 7.0276
DOS: cpu time 0.0014: real time 0.0014
--------------------------------------------
LOOP: cpu time 7.3841: real time 8.0985
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.4177811E-05 (-0.5395463E-07)
number of electron 519.9999996 magnetization
augmentation part -30.0947035 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25561.58491353
-Hartree energ DENC = -38647.98015140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1174.54773960
PAW double counting = 57314.66884220 -55057.52887596
entropy T*S EENTRO = 0.01824789
eigenvalues EBANDS = -2113.61280726
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.11546848 eV
energy without entropy = -657.13371637 energy(sigma->0) = -657.12155111
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -88.6034 2 -88.3137 3 -88.0505 4 -88.6343 5 -88.6146
6 -88.3233 7 -88.3925 8 -89.0655 9 -88.7902 10 -88.3105
11 -88.0272 12 -88.6808 13 -88.4014 14 -88.2893 15 -88.4257
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.2059: real time 0.2341
FORLOC: cpu time 0.7172: real time 0.7175
FORNL : cpu time 1.5364: real time 1.6115
STRESS: cpu time 4.3586: real time 4.6462
FORCOR: cpu time 3.2378: real time 3.2413
FORHAR: cpu time 2.1363: real time 2.1388
MIXING: cpu time 0.3081: real time 0.3095
OFIELD: cpu time 0.0005: real time 0.0005
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 115.70993 115.70993 115.70993
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Hartree 37480.88711 37870.50880-36703.39883 25.34794 -1.57432 7.20170
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Total -25.4140553 29.0381611 -8.6426105 1.2224763 0.2022856 -0.7094993
in kB -8.2715476 9.4510904 -2.8129224 0.3978810 0.0658382 -0.2309217
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 250.00
volume of cell : 4922.64
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-----------------------------------------------------------------------------------------------
0.135E+01 0.607E-01 -.616E+02 -.122E-12 0.178E-13 -.547E-12 -.132E+01 -.617E-01 0.617E+02 0.169E-04 0.648E-04 0.565E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.97826 2.01137 12.52513 0.008447 -0.001235 -0.010046
2.88063 1.92115 8.40445 -0.094048 0.035473 -0.001433
0.96049 1.92115 7.03186 -0.059119 -0.077188 -0.067693
2.92764 2.04660 13.92128 -0.002603 0.000174 -0.011062
0.96217 0.00491 11.18942 0.004701 -0.000674 -0.007385
2.88063 0.00102 9.76115 -0.405813 0.002198 -0.068396
0.96049 0.00102 5.65825 0.045841 -0.000423 0.050932
1.95242 0.06771 14.68198 -0.014911 -0.000164 0.004698
0.99917 5.75750 12.60020 0.008541 -0.001060 -0.002503
2.88063 5.76142 8.40445 -0.001986 -0.005184 0.001972
0.96049 5.76142 7.03186 -0.026376 -0.029366 -0.005372
2.97784 5.62344 13.93827 0.000780 0.001271 0.004425
0.96211 3.89247 11.13018 0.000559 0.002357 -0.006550
2.88063 3.84129 9.76115 -0.036842 -0.016622 -0.060569
0.96049 3.84129 5.65825 0.049183 0.043502 0.109729
3.51797 3.82299 15.39798 0.000315 0.000421 -0.002640
0.96838 9.57940 12.55214 -0.000075 -0.001926 0.005781
2.88063 9.60169 8.40445 -0.014851 0.023086 0.004830
0.96049 9.60169 7.03186 -0.020017 0.037688 -0.005754
2.94998 9.56809 13.86011 0.000319 0.002160 0.001981
0.96614 7.65809 11.18252 0.001137 0.000676 -0.000123
2.88063 7.68156 9.76115 -0.269982 -0.044215 -0.055757
0.96049 7.68156 5.65825 -0.010509 0.002972 -0.078381
3.95653 7.61277 14.62368 -0.000574 0.001585 -0.001387
0.95279 13.34184 12.47962 0.000330 0.003293 -0.006586
2.88063 13.44196 8.40445 -0.108222 -0.023800 -0.008423
0.96049 13.44196 7.03186 -0.050054 0.043432 -0.055932
2.87779 13.44960 13.84687 -0.001242 0.001967 -0.005318
0.95777 11.45653 11.11257 0.000090 -0.000489 0.001561
2.88063 11.52183 9.76115 0.030924 0.008245 -0.067529
0.96049 11.52183 5.65825 0.078533 -0.033372 0.087366
3.94852 11.51975 14.62703 -0.002218 0.001314 -0.000054
4.78373 1.83489 12.48314 -0.000102 -0.000779 -0.002759
6.72090 1.92115 8.40445 0.096797 0.016378 -0.002529
4.80076 1.92115 7.03186 -0.003379 -0.011086 0.007821
6.73252 1.91206 13.82780 -0.003376 -0.002002 -0.005351
4.79834 0.01235 11.05417 -0.001762 0.000040 0.001932
6.72090 0.00102 9.76115 0.347035 -0.005608 -0.095325
4.80076 0.00102 5.65825 0.020496 -0.000137 -0.035608
7.67467 15.30593 14.69276 0.000244 0.003420 0.000324
4.80294 5.74821 12.40008 -0.003342 -0.001270 0.001294
6.72090 5.76142 8.40445 0.012108 -0.007411 -0.003499
4.80076 5.76142 7.03186 -0.012601 -0.007174 -0.064766
6.64866 5.89523 13.90675 0.000509 -0.000405 0.001032
4.79478 3.78292 11.11951 0.000843 -0.001611 0.000034
6.72090 3.84129 9.76115 -0.000138 0.031198 0.019801
4.80076 3.84129 5.65825 0.031082 0.010657 0.024592
5.74968 3.88120 14.64111 -0.000100 -0.001058 -0.002906
4.85350 9.61881 12.38129 -0.000917 0.001010 -0.000600
6.72090 9.60169 8.40445 -0.000682 -0.024171 -0.004079
4.80076 9.60169 7.03186 0.008753 0.008870 -0.059765
6.60750 9.57822 13.94294 0.001805 -0.000790 0.000145
4.80386 7.67954 11.06915 -0.000533 0.000262 0.001168
6.72090 7.68156 9.76115 0.324677 0.017199 -0.077171
4.80076 7.68156 5.65825 0.007268 -0.002489 0.100101
6.16639 7.70778 15.36729 -0.002102 -0.001154 0.001458
4.81748 13.53845 12.48216 0.000303 -0.000371 -0.002174
6.72090 13.44196 8.40445 0.097976 -0.037460 0.008012
4.80076 13.44196 7.03186 0.014139 0.012980 0.009385
6.68968 13.33555 13.90354 0.001062 0.006018 -0.002308
4.80532 11.58607 11.11784 0.002334 0.000338 -0.000452
6.72090 11.52183 9.76115 0.072439 0.005446 -0.002325
4.80076 11.52183 5.65825 -0.032180 -0.007868 0.022362
6.17209 11.49227 15.30372 -0.008180 0.003751 -0.010570
8.65966 2.01564 12.46427 -0.001842 0.000963 -0.000793
10.56117 1.92115 8.40445 -0.104677 0.021996 -0.053362
8.64103 1.92115 7.03186 0.038444 -0.043869 -0.078928
10.48874 1.77474 13.93230 -0.005743 -0.008297 -0.003252
8.63931 0.00315 11.17597 0.000008 0.003137 -0.000354
10.56117 0.00102 9.76115 -0.177245 -0.017861 0.144652
8.64103 0.00102 5.65825 -0.030903 0.001855 0.060037
9.90292 0.00820 15.41669 -0.000581 -0.003500 0.008284
8.63702 5.79445 12.59659 -0.001645 -0.002344 0.000689
10.56117 5.76142 8.40445 0.010252 0.029295 0.017054
8.64103 5.76142 7.03186 0.020365 -0.024875 -0.018126
10.64062 5.89544 13.88369 -0.001190 0.002753 -0.007381
8.64550 3.92416 11.12939 0.001688 -0.000342 0.001251
10.56117 3.84129 9.76115 0.101080 0.000088 0.086996
8.64103 3.84129 5.65825 -0.054170 0.016541 0.105038
11.34831 3.81548 14.63611 -0.007989 -0.000984 -0.007929
8.60986 9.58740 12.62951 0.004173 0.000599 0.000438
10.56117 9.60169 8.40445 -0.001170 -0.060312 0.005739
8.64103 9.60169 7.03186 0.015441 0.020752 -0.005954
10.63338 9.47435 13.88766 -0.000585 0.003736 -0.003284
8.63351 7.69908 11.18746 0.000543 -0.002029 0.004889
10.56117 7.68156 9.76115 -0.374361 0.013827 -0.054627
8.64103 7.68156 5.65825 0.001557 -0.013320 -0.041348
11.11004 7.68074 15.41139 0.000389 0.003322 -0.004850
8.63165 13.36537 12.50220 0.003922 0.001255 0.000135
10.56117 13.44196 8.40445 -0.110713 -0.062045 -0.070923
8.64103 13.44196 7.03186 0.039558 0.082317 -0.061541
10.48963 13.58928 13.94528 -0.007346 0.004640 0.001108
8.64069 11.45355 11.14565 -0.000090 0.001258 -0.001520
10.56117 11.52183 9.76115 0.019728 0.082544 0.133627
8.64103 11.52183 5.65825 -0.002284 -0.018820 0.100491
11.27388 11.54348 14.73582 -0.013511 0.005096 -0.019484
12.48282 1.83403 12.59444 -0.009518 -0.003288 -0.002350
14.40144 1.92115 8.40445 0.109454 0.069598 -0.056052
12.48130 1.92115 7.03186 -0.014513 -0.021683 0.068389
14.46084 1.81304 13.94530 0.002750 -0.015873 0.008846
12.48614 0.00070 11.08465 -0.003867 -0.001161 -0.001378
14.40144 0.00102 9.76115 0.220756 0.008300 0.176100
12.48130 0.00102 5.65825 -0.010660 -0.002048 -0.031683
15.07933 0.00509 15.34495 0.000214 -0.003989 0.037677
12.45515 5.74234 12.36649 -0.002229 -0.004228 -0.003513
14.40144 5.76142 8.40445 -0.002720 0.042871 0.010307
12.48130 5.76142 7.03186 -0.016354 -0.002642 -0.033248
14.33899 5.69803 13.84629 -0.003345 0.009158 -0.006259
12.48480 3.74578 11.13404 -0.004281 -0.003208 -0.002099
14.40144 3.84129 9.76115 -0.031426 -0.092929 0.096054
12.48130 3.84129 5.65825 0.013988 0.053452 -0.040754
13.62574 3.77119 14.91906 -0.004753 -0.003396 -0.015282
12.44020 9.62642 12.36594 -0.004108 -0.003470 -0.007104
14.40144 9.60169 8.40445 -0.002976 -0.017256 0.025059
12.48130 9.60169 7.03186 0.020509 0.005669 -0.031271
14.33284 9.61473 13.83084 0.001120 -0.006762 -0.004198
12.47900 7.68372 11.05981 -0.000631 -0.004035 -0.002557
14.40144 7.68156 9.76115 0.299028 -0.038179 -0.025063
12.48130 7.68156 5.65825 0.004184 0.000551 0.076566
13.30608 7.65619 14.58406 -0.004485 0.010576 -0.001113
12.47667 13.52237 12.59886 -0.005991 0.000834 -0.001751
14.40144 13.44196 8.40445 0.113722 -0.033970 -0.041957
12.48130 13.44196 7.03186 0.017581 0.020795 0.074660
14.47257 13.57076 13.93488 0.007397 0.013205 0.009687
12.48023 11.61742 11.13220 -0.001965 -0.000773 -0.005240
14.40144 11.52183 9.76115 -0.116023 0.042894 0.024401
12.48130 11.52183 5.65825 -0.013981 -0.050466 -0.050842
13.56084 11.59148 14.75551 0.001009 0.005707 -0.040949
11.61902 11.63964 19.14632 -0.034140 -0.203680 0.119374
12.12415 10.23089 19.03609 -0.021425 0.044438 -0.077772
10.23152 11.71741 18.57907 0.060995 0.022036 0.000366
12.52908 12.55410 18.39717 0.040088 0.071152 -0.066664
11.60951 12.00730 20.59505 -0.045246 0.073603 0.013182
-----------------------------------------------------------------------------------
total drift: 0.033215 -0.000947 0.069324
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -657.1154684826 eV
energy without entropy= -657.1337163699 energy(sigma->0) = -657.12155111
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 2.5063: real time 2.5340
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 375.6799: real time 392.4971
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 0.896 0.065 1.694
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 0.891 0.056 1.673
6 0.726 0.930 0.062 1.719
7 0.827 0.719 0.030 1.577
8 0.781 0.821 0.052 1.654
9 0.721 0.904 0.059 1.684
10 0.730 0.912 0.064 1.706
11 0.729 0.922 0.061 1.713
12 0.731 0.901 0.063 1.695
13 0.726 0.929 0.061 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 0.721 0.911 0.061 1.692
18 0.730 0.912 0.064 1.706
19 0.729 0.923 0.061 1.713
20 0.731 0.925 0.059 1.715
21 0.725 0.910 0.059 1.693
22 0.727 0.929 0.062 1.718
23 0.828 0.719 0.031 1.578
24 0.780 0.819 0.057 1.656
25 0.731 0.909 0.066 1.706
26 0.729 0.913 0.064 1.706
27 0.729 0.922 0.061 1.712
28 0.726 0.926 0.061 1.713
29 0.724 0.938 0.062 1.724
30 0.725 0.931 0.062 1.718
31 0.827 0.719 0.030 1.577
32 0.782 0.813 0.056 1.651
33 0.730 0.916 0.068 1.714
34 0.730 0.912 0.064 1.707
35 0.728 0.922 0.061 1.712
36 0.727 0.927 0.060 1.714
37 0.728 0.963 0.067 1.758
38 0.726 0.932 0.062 1.720
39 0.829 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 0.912 0.064 1.706
43 0.728 0.923 0.061 1.712
44 0.731 0.902 0.064 1.698
45 0.728 0.924 0.062 1.715
46 0.726 0.928 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 0.910 0.068 1.710
58 0.729 0.913 0.064 1.707
59 0.728 0.922 0.061 1.712
60 0.730 0.903 0.064 1.697
61 0.726 0.928 0.062 1.716
62 0.725 0.929 0.062 1.717
63 0.829 0.719 0.030 1.578
64 0.788 0.822 0.046 1.656
65 0.730 0.913 0.067 1.710
66 0.731 0.910 0.064 1.706
67 0.729 0.921 0.062 1.712
68 0.731 0.899 0.065 1.695
69 0.725 0.899 0.057 1.682
70 0.727 0.925 0.061 1.714
71 0.827 0.720 0.030 1.577
72 0.794 0.811 0.045 1.651
73 0.722 0.907 0.059 1.687
74 0.730 0.912 0.064 1.706
75 0.729 0.922 0.062 1.712
76 0.730 0.903 0.065 1.698
77 0.725 0.930 0.061 1.716
78 0.726 0.927 0.062 1.715
79 0.827 0.719 0.030 1.576
80 0.770 0.853 0.053 1.675
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 1.694
85 0.725 0.907 0.058 1.690
86 0.726 0.930 0.062 1.718
87 0.828 0.719 0.031 1.578
88 0.807 0.793 0.046 1.646
89 0.732 0.901 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 1.691
93 0.726 0.921 0.059 1.706
94 0.727 0.925 0.061 1.713
95 0.829 0.717 0.030 1.576
96 0.766 0.861 0.050 1.677
97 0.737 0.873 0.065 1.675
98 0.731 0.911 0.064 1.706
99 0.728 0.922 0.061 1.712
100 0.730 0.894 0.065 1.689
101 0.740 0.923 0.060 1.724
102 0.726 0.926 0.061 1.714
103 0.829 0.719 0.030 1.578
104 0.785 0.830 0.046 1.661
105 0.744 0.895 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 0.919 0.062 1.712
109 0.728 0.912 0.061 1.702
110 0.726 0.927 0.062 1.715
111 0.829 0.719 0.030 1.578
112 0.762 0.865 0.049 1.677
113 0.746 0.894 0.073 1.713
114 0.730 0.912 0.064 1.706
115 0.729 0.922 0.061 1.712
116 0.730 0.925 0.061 1.716
117 0.729 0.956 0.065 1.751
118 0.726 0.928 0.062 1.717
119 0.827 0.719 0.030 1.576
120 0.786 0.801 0.057 1.644
121 0.737 0.871 0.065 1.673
122 0.730 0.912 0.064 1.706
123 0.728 0.922 0.061 1.712
124 0.731 0.897 0.065 1.694
125 0.728 0.914 0.062 1.704
126 0.725 0.931 0.062 1.718
127 0.829 0.719 0.030 1.578
128 0.764 0.862 0.052 1.678
129 0.700 1.017 0.099 1.817
130 0.140 0.001 0.000 0.140
131 0.139 0.001 0.000 0.140
132 0.141 0.001 0.000 0.141
133 0.140 0.001 0.000 0.140
--------------------------------------------------
tot 97.03 113.63 7.43 218.08
total amount of memory used by VASP MPI-rank0 170281. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12470. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 561.519
User time (sec): 507.858
System time (sec): 53.661
Elapsed time (sec): 596.238
Maximum memory used (kb): 632880.
Average memory used (kb): 0.
Minor page faults: 219948
Major page faults: 0
Voluntary context switches: 13313