vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.06.20 09:02:44
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 7.94, 16.07] = [ 17.64, 72.34] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 7.937 159.560 0.97E-04 0.31E-03 0.13E-06
0 7 7.937 115.863 0.95E-04 0.31E-03 0.13E-06
1 7 7.937 88.339 0.40E-03 0.66E-03 0.12E-06
1 7 7.937 48.592 0.39E-03 0.64E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 7.87, 16.08] = [ 17.33, 72.37] Ry
Optimized for a Real-space Cutoff 1.85 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 7.867 18.925 0.30E-03 0.75E-03 0.10E-05
0 9 7.867 11.611 0.29E-03 0.73E-03 0.99E-06
1 8 7.867 4.196 0.27E-03 0.13E-02 0.91E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0052 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0868 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.064 0.130 0.602- 13 2.35 100 2.38 4 2.39 5 2.40
2 0.188 0.125 0.404- 6 2.35 14 2.35 3 2.36 35 2.36
3 0.063 0.125 0.338- 2 2.36 98 2.36 15 2.36 7 2.36
4 0.190 0.133 0.669- 8 2.33 33 2.36 16 2.37 1 2.39
5 0.063 0.001 0.537- 6 2.39 25 2.39 102 2.39 1 2.40
6 0.188 0.000 0.469- 37 2.31 26 2.35 2 2.35 5 2.39
7 0.063 0.000 0.273- 3 2.36 27 2.36
8 0.136 0.004 0.711- 104 2.29 28 2.32 4 2.33
9 0.064 0.375 0.606- 13 2.37 21 2.37 108 2.38 12 2.39
10 0.188 0.375 0.404- 14 2.35 22 2.35 11 2.36 43 2.36
11 0.063 0.375 0.338- 10 2.36 106 2.36 23 2.36 15 2.36
12 0.194 0.366 0.669- 24 2.32 16 2.37 41 2.39 9 2.39
13 0.063 0.254 0.535- 1 2.35 14 2.36 110 2.36 9 2.37
14 0.188 0.250 0.469- 45 2.35 10 2.35 2 2.35 13 2.36
15 0.063 0.250 0.273- 3 2.36 11 2.36
16 0.229 0.249 0.738- 48 2.35 12 2.37 4 2.37
17 0.062 0.624 0.603- 21 2.36 29 2.36 20 2.37 116 2.39
18 0.188 0.625 0.404- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.063 0.625 0.338- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.192 0.623 0.665- 32 2.32 24 2.32 17 2.37 49 2.41
21 0.063 0.498 0.537- 17 2.36 9 2.37 22 2.39 118 2.39
22 0.188 0.500 0.469- 53 2.33 18 2.35 10 2.35 21 2.39
23 0.063 0.500 0.273- 11 2.36 19 2.36
24 0.257 0.496 0.701- 12 2.32 20 2.32 56 2.33
25 0.062 0.869 0.599- 29 2.33 28 2.36 124 2.36 5 2.39
26 0.188 0.875 0.404- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.063 0.875 0.338- 26 2.36 122 2.36 31 2.36 7 2.36
28 0.187 0.875 0.665- 8 2.32 32 2.34 25 2.36 57 2.38
29 0.063 0.746 0.534- 25 2.33 30 2.35 126 2.35 17 2.36
30 0.188 0.750 0.469- 29 2.35 26 2.35 18 2.35 61 2.36
31 0.063 0.750 0.273- 19 2.36 27 2.36
32 0.257 0.750 0.702- 20 2.32 64 2.33 28 2.34
33 0.312 0.120 0.600- 37 2.32 4 2.36 36 2.37 45 2.38
34 0.438 0.125 0.404- 38 2.35 46 2.35 35 2.36 67 2.36
35 0.313 0.125 0.338- 2 2.36 34 2.36 39 2.36 47 2.36
36 0.439 0.125 0.664- 40 2.34 48 2.34 65 2.36 33 2.37
37 0.312 0.001 0.531- 6 2.31 38 2.32 33 2.32 57 2.33
38 0.438 0.000 0.469- 37 2.32 34 2.35 58 2.35 69 2.39
39 0.313 0.000 0.273- 35 2.36 59 2.36
40 0.500 0.997 0.705- 72 2.33 60 2.34 36 2.34
41 0.313 0.375 0.596- 53 2.35 45 2.35 44 2.39 12 2.39
42 0.438 0.375 0.404- 46 2.35 54 2.35 43 2.36 75 2.36
43 0.313 0.375 0.338- 10 2.36 42 2.36 47 2.36 55 2.36
44 0.434 0.384 0.668- 48 2.32 56 2.37 73 2.38 41 2.39
45 0.312 0.246 0.534- 41 2.35 14 2.35 46 2.36 33 2.38
46 0.438 0.250 0.469- 34 2.35 42 2.35 45 2.36 77 2.36
47 0.313 0.250 0.273- 35 2.36 43 2.36
48 0.374 0.253 0.703- 44 2.32 36 2.34 16 2.35
49 0.316 0.626 0.595- 61 2.34 53 2.34 52 2.35 20 2.41
50 0.438 0.625 0.404- 54 2.35 62 2.35 51 2.36 83 2.36
51 0.313 0.625 0.338- 18 2.36 50 2.36 55 2.36 63 2.36
52 0.431 0.624 0.669- 49 2.35 64 2.39 56 2.39 81 2.39
53 0.313 0.500 0.532- 54 2.32 22 2.33 49 2.34 41 2.35
54 0.438 0.500 0.469- 53 2.32 50 2.35 42 2.35 85 2.39
55 0.313 0.500 0.273- 43 2.36 51 2.36
56 0.401 0.502 0.737- 24 2.33 44 2.37 52 2.39
57 0.313 0.882 0.600- 37 2.33 60 2.36 28 2.38 61 2.38
58 0.438 0.875 0.404- 38 2.35 62 2.35 59 2.36 91 2.36
59 0.313 0.875 0.338- 26 2.36 58 2.36 39 2.36 63 2.36
60 0.436 0.868 0.668- 40 2.34 57 2.36 64 2.37 89 2.40
61 0.313 0.755 0.534- 49 2.34 62 2.35 30 2.36 57 2.38
62 0.438 0.750 0.469- 61 2.35 58 2.35 50 2.35 93 2.36
63 0.313 0.750 0.273- 51 2.36 59 2.36
64 0.401 0.748 0.735- 32 2.33 60 2.37 52 2.39
65 0.564 0.132 0.599- 77 2.33 68 2.36 36 2.36 69 2.39
66 0.688 0.125 0.404- 70 2.35 78 2.35 67 2.36 99 2.36
67 0.563 0.125 0.338- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.684 0.118 0.669- 80 2.33 65 2.36 72 2.37 97 2.40
69 0.562 0.000 0.537- 38 2.39 70 2.39 65 2.39 89 2.40
70 0.688 0.000 0.469- 101 2.33 90 2.35 66 2.35 69 2.39
71 0.563 0.000 0.273- 67 2.36 91 2.36
72 0.646 0.999 0.735- 40 2.33 68 2.37 92 2.40
73 0.563 0.377 0.605- 85 2.37 77 2.37 44 2.38 76 2.38
74 0.688 0.375 0.404- 78 2.35 86 2.35 75 2.36 107 2.36
75 0.563 0.375 0.338- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.693 0.383 0.667- 80 2.33 105 2.37 88 2.38 73 2.38
77 0.563 0.256 0.535- 65 2.33 78 2.35 46 2.36 73 2.37
78 0.688 0.250 0.469- 66 2.35 74 2.35 77 2.35 109 2.37
79 0.563 0.250 0.273- 67 2.36 75 2.36
80 0.745 0.249 0.703- 112 2.31 76 2.33 68 2.33
81 0.562 0.625 0.607- 85 2.38 84 2.39 93 2.39 52 2.39
82 0.688 0.625 0.404- 86 2.35 94 2.35 83 2.36 115 2.36
83 0.563 0.625 0.338- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.693 0.622 0.668- 113 2.36 81 2.39 88 2.40 96 2.42
85 0.562 0.501 0.538- 73 2.37 81 2.38 54 2.39 86 2.40
86 0.688 0.500 0.469- 117 2.33 82 2.35 74 2.35 85 2.40
87 0.563 0.500 0.273- 75 2.36 83 2.36
88 0.725 0.501 0.737- 120 2.34 76 2.38 84 2.40
89 0.563 0.870 0.601- 93 2.35 92 2.36 69 2.40 60 2.40
90 0.688 0.875 0.404- 70 2.35 94 2.35 91 2.36 123 2.36
91 0.563 0.875 0.338- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.685 0.878 0.669- 89 2.36 121 2.38 72 2.40 96 2.40
93 0.562 0.746 0.535- 89 2.35 62 2.36 94 2.37 81 2.39
94 0.688 0.750 0.469- 82 2.35 90 2.35 125 2.35 93 2.37
95 0.563 0.750 0.273- 83 2.36 91 2.36
96 0.728 0.751 0.729- 92 2.40 84 2.42 128 2.45
97 0.812 0.119 0.603- 101 2.34 100 2.37 109 2.39 68 2.40
98 0.938 0.125 0.404- 102 2.35 110 2.35 3 2.36 99 2.36
99 0.813 0.125 0.338- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.938 0.127 0.668- 104 2.35 112 2.36 97 2.37 1 2.38
101 0.813 0.000 0.533- 102 2.33 70 2.33 121 2.34 97 2.34
102 0.938 0.000 0.469- 101 2.33 98 2.35 122 2.35 5 2.39
103 0.813 0.000 0.273- 99 2.36 123 2.36
104 0.987 0.000 0.721- 8 2.29 124 2.35 100 2.35
105 0.812 0.374 0.595- 109 2.35 117 2.35 76 2.37 108 2.38
106 0.938 0.375 0.404- 110 2.35 118 2.35 11 2.36 107 2.36
107 0.813 0.375 0.338- 74 2.36 106 2.36 111 2.36 119 2.36
108 0.933 0.369 0.667- 120 2.33 112 2.35 105 2.38 9 2.38
109 0.813 0.245 0.535- 105 2.35 110 2.36 78 2.37 97 2.39
110 0.938 0.250 0.469- 98 2.35 106 2.35 109 2.36 13 2.36
111 0.813 0.250 0.273- 99 2.36 107 2.36
112 0.891 0.249 0.728- 80 2.31 108 2.35 100 2.36
113 0.810 0.629 0.595- 125 2.33 84 2.36 117 2.36 116 2.40
114 0.938 0.625 0.404- 118 2.35 126 2.35 19 2.36 115 2.36
115 0.813 0.625 0.338- 82 2.36 114 2.36 119 2.36 127 2.36
116 0.933 0.629 0.667- 120 2.34 17 2.39 113 2.40 128 2.44
117 0.813 0.501 0.532- 86 2.33 118 2.33 105 2.35 113 2.36
118 0.938 0.500 0.469- 117 2.33 114 2.35 106 2.35 21 2.39
119 0.813 0.500 0.273- 107 2.36 115 2.36
120 0.870 0.499 0.701- 108 2.33 116 2.34 88 2.34
121 0.811 0.881 0.603- 101 2.34 92 2.38 125 2.39 124 2.39
122 0.938 0.875 0.404- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.813 0.875 0.338- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.940 0.875 0.667- 104 2.35 25 2.36 121 2.39 128 2.40
125 0.812 0.756 0.535- 113 2.33 94 2.35 126 2.36 121 2.39
126 0.938 0.750 0.469- 29 2.35 114 2.35 122 2.35 125 2.36
127 0.813 0.750 0.273- 115 2.36 123 2.36
128 0.888 0.755 0.730- 124 2.40 116 2.44 96 2.45
129 0.738 0.753 0.875- 130 1.51 133 1.52 131 1.58
130 0.769 0.663 0.892- 129 1.51
131 0.636 0.748 0.875- 129 1.58
132 0.858 0.782 0.835-
133 0.750 0.809 0.935- 129 1.52
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)
0.063792270 0.130427730 0.601927910
0.187596660 0.125231290 0.404225260
0.062596660 0.125231290 0.338431210
0.190138470 0.133205260 0.668828360
0.062777940 0.000753930 0.537497200
0.187596660 0.000231290 0.469257870
0.062596660 0.000231290 0.272588400
0.135759220 0.003534350 0.711342260
0.064193110 0.374514190 0.605596880
0.187596660 0.375231290 0.404225260
0.062596660 0.375231290 0.338431210
0.193705880 0.366194640 0.668915430
0.062823670 0.253591260 0.534830320
0.187596660 0.250231290 0.469257870
0.062596660 0.250231290 0.272588400
0.229219050 0.249141680 0.738398290
0.062381910 0.623588680 0.603068500
0.187596660 0.625231290 0.404225260
0.062596660 0.625231290 0.338431210
0.191638280 0.623316880 0.665388510
0.062895790 0.498331740 0.537476540
0.187596660 0.500231290 0.469257870
0.062596660 0.500231290 0.272588400
0.257053390 0.495939340 0.701439140
0.062369150 0.869304550 0.598974310
0.187596660 0.875231290 0.404225260
0.062596660 0.875231290 0.338431210
0.186592390 0.875449980 0.665344290
0.062664980 0.745640120 0.534045310
0.187596660 0.750231290 0.469257870
0.062596660 0.750231290 0.272588400
0.256592970 0.750109550 0.702256270
0.311566910 0.119631300 0.600041380
0.437596660 0.125231290 0.404225260
0.312596660 0.125231290 0.338431210
0.438760320 0.125246430 0.664164210
0.312342190 0.000806350 0.531308500
0.437596660 0.000231290 0.469257870
0.312596660 0.000231290 0.272588400
0.499987720 0.996904930 0.704730720
0.313074060 0.374564770 0.595589920
0.437596660 0.375231290 0.404225260
0.312596660 0.375231290 0.338431210
0.433537580 0.383686260 0.667602320
0.312124360 0.246359360 0.534428860
0.437596660 0.250231290 0.469257870
0.312596660 0.250231290 0.272588400
0.374445150 0.253128950 0.702959570
0.315972190 0.626473380 0.594959730
0.437596660 0.625231290 0.404225260
0.312596660 0.625231290 0.338431210
0.431033420 0.624099370 0.669303560
0.312857400 0.500363570 0.531831040
0.437596660 0.500231290 0.469257870
0.312596660 0.500231290 0.272588400
0.401113840 0.501912880 0.736718350
0.313461440 0.881597220 0.600120630
0.437596660 0.875231290 0.404225260
0.312596660 0.875231290 0.338431210
0.435753940 0.868154330 0.667850610
0.312843080 0.754693170 0.534340470
0.437596660 0.750231290 0.469257870
0.312596660 0.750231290 0.272588400
0.401472300 0.748149600 0.734525660
0.564118290 0.131876500 0.598841510
0.687596660 0.125231290 0.404225260
0.562596660 0.125231290 0.338431210
0.684225500 0.117703220 0.668574040
0.562479510 0.000394330 0.537222550
0.687596660 0.000231290 0.469257870
0.562596660 0.000231290 0.272588400
0.645614790 0.999165720 0.735451200
0.563208620 0.377207830 0.605174000
0.687596660 0.375231290 0.404225260
0.562596660 0.375231290 0.338431210
0.693372760 0.382929750 0.667242650
0.562838130 0.255928080 0.534625270
0.687596660 0.250231290 0.469257870
0.562596660 0.250231290 0.272588400
0.744938570 0.249016370 0.702922040
0.561747710 0.624531050 0.606796370
0.687596660 0.625231290 0.404225260
0.562596660 0.625231290 0.338431210
0.692827660 0.622117590 0.668122790
0.562149110 0.501446610 0.537749370
0.687596660 0.500231290 0.469257870
0.562596660 0.500231290 0.272588400
0.725330330 0.501091290 0.736982710
0.562514910 0.870393090 0.600699740
0.687596660 0.875231290 0.404225260
0.562596660 0.875231290 0.338431210
0.684721110 0.877877970 0.669113060
0.562440510 0.745968840 0.535441940
0.687596660 0.750231290 0.469257870
0.562596660 0.750231290 0.272588400
0.727947750 0.751449060 0.729050110
0.812336190 0.119308050 0.602674060
0.937596660 0.125231290 0.404225260
0.812596660 0.125231290 0.338431210
0.938109430 0.126946840 0.668404690
0.812705390 0.000185760 0.532792710
0.937596660 0.000231290 0.469257870
0.812596660 0.000231290 0.272588400
0.987157980 0.000352800 0.720557100
0.812467280 0.374104330 0.595089150
0.937596660 0.375231290 0.404225260
0.812596660 0.375231290 0.338431210
0.933097570 0.369343120 0.666613510
0.813029980 0.244966790 0.534972780
0.937596660 0.250231290 0.469257870
0.812596660 0.250231290 0.272588400
0.891397670 0.248641920 0.728299680
0.810380400 0.628891320 0.595376920
0.937596660 0.625231290 0.404225260
0.812596660 0.625231290 0.338431210
0.933258700 0.628948270 0.666754730
0.812554310 0.501120980 0.532314410
0.937596660 0.500231290 0.469257870
0.812596660 0.500231290 0.272588400
0.869744500 0.498743050 0.701098100
0.810947490 0.881201750 0.602756790
0.937596660 0.875231290 0.404225260
0.812596660 0.875231290 0.338431210
0.939532770 0.875017500 0.666797900
0.812265710 0.756468710 0.534673270
0.937596660 0.750231290 0.469257870
0.812596660 0.750231290 0.272588400
0.887704610 0.754605770 0.729770790
0.738109400 0.753062090 0.875116210
0.769223490 0.662728590 0.891854840
0.635662360 0.748374140 0.875114320
0.858215570 0.781785300 0.835171610
0.750133690 0.809136350 0.934603200
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
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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)
0.06379227 0.13042773 0.60192791
0.18759666 0.12523129 0.40422526
0.06259666 0.12523129 0.33843121
0.19013847 0.13320526 0.66882836
0.06277794 0.00075393 0.53749720
0.18759666 0.00023129 0.46925787
0.06259666 0.00023129 0.27258840
0.13575922 0.00353435 0.71134226
0.06419311 0.37451419 0.60559688
0.18759666 0.37523129 0.40422526
0.06259666 0.37523129 0.33843121
0.19370588 0.36619464 0.66891543
0.06282367 0.25359126 0.53483032
0.18759666 0.25023129 0.46925787
0.06259666 0.25023129 0.27258840
0.22921905 0.24914168 0.73839829
0.06238191 0.62358868 0.60306850
0.18759666 0.62523129 0.40422526
0.06259666 0.62523129 0.33843121
0.19163828 0.62331688 0.66538851
0.06289579 0.49833174 0.53747654
0.18759666 0.50023129 0.46925787
0.06259666 0.50023129 0.27258840
0.25705339 0.49593934 0.70143914
0.06236915 0.86930455 0.59897431
0.18759666 0.87523129 0.40422526
0.06259666 0.87523129 0.33843121
0.18659239 0.87544998 0.66534429
0.06266498 0.74564012 0.53404531
0.18759666 0.75023129 0.46925787
0.06259666 0.75023129 0.27258840
0.25659297 0.75010955 0.70225627
0.31156691 0.11963130 0.60004138
0.43759666 0.12523129 0.40422526
0.31259666 0.12523129 0.33843121
0.43876032 0.12524643 0.66416421
0.31234219 0.00080635 0.53130850
0.43759666 0.00023129 0.46925787
0.31259666 0.00023129 0.27258840
0.49998772 0.99690493 0.70473072
0.31307406 0.37456477 0.59558992
0.43759666 0.37523129 0.40422526
0.31259666 0.37523129 0.33843121
0.43353758 0.38368626 0.66760232
0.31212436 0.24635936 0.53442886
0.43759666 0.25023129 0.46925787
0.31259666 0.25023129 0.27258840
0.37444515 0.25312895 0.70295957
0.31597219 0.62647338 0.59495973
0.43759666 0.62523129 0.40422526
0.31259666 0.62523129 0.33843121
0.43103342 0.62409937 0.66930356
0.31285740 0.50036357 0.53183104
0.43759666 0.50023129 0.46925787
0.31259666 0.50023129 0.27258840
0.40111384 0.50191288 0.73671835
0.31346144 0.88159722 0.60012063
0.43759666 0.87523129 0.40422526
0.31259666 0.87523129 0.33843121
0.43575394 0.86815433 0.66785061
0.31284308 0.75469317 0.53434047
0.43759666 0.75023129 0.46925787
0.31259666 0.75023129 0.27258840
0.40147230 0.74814960 0.73452566
0.56411829 0.13187650 0.59884151
0.68759666 0.12523129 0.40422526
0.56259666 0.12523129 0.33843121
0.68422550 0.11770322 0.66857404
0.56247951 0.00039433 0.53722255
0.68759666 0.00023129 0.46925787
0.56259666 0.00023129 0.27258840
0.64561479 0.99916572 0.73545120
0.56320862 0.37720783 0.60517400
0.68759666 0.37523129 0.40422526
0.56259666 0.37523129 0.33843121
0.69337276 0.38292975 0.66724265
0.56283813 0.25592808 0.53462527
0.68759666 0.25023129 0.46925787
0.56259666 0.25023129 0.27258840
0.74493857 0.24901637 0.70292204
0.56174771 0.62453105 0.60679637
0.68759666 0.62523129 0.40422526
0.56259666 0.62523129 0.33843121
0.69282766 0.62211759 0.66812279
0.56214911 0.50144661 0.53774937
0.68759666 0.50023129 0.46925787
0.56259666 0.50023129 0.27258840
0.72533033 0.50109129 0.73698271
0.56251491 0.87039309 0.60069974
0.68759666 0.87523129 0.40422526
0.56259666 0.87523129 0.33843121
0.68472111 0.87787797 0.66911306
0.56244051 0.74596884 0.53544194
0.68759666 0.75023129 0.46925787
0.56259666 0.75023129 0.27258840
0.72794775 0.75144906 0.72905011
0.81233619 0.11930805 0.60267406
0.93759666 0.12523129 0.40422526
0.81259666 0.12523129 0.33843121
0.93810943 0.12694684 0.66840469
0.81270539 0.00018576 0.53279271
0.93759666 0.00023129 0.46925787
0.81259666 0.00023129 0.27258840
0.98715798 0.00035280 0.72055710
0.81246728 0.37410433 0.59508915
0.93759666 0.37523129 0.40422526
0.81259666 0.37523129 0.33843121
0.93309757 0.36934312 0.66661351
0.81302998 0.24496679 0.53497278
0.93759666 0.25023129 0.46925787
0.81259666 0.25023129 0.27258840
0.89139767 0.24864192 0.72829968
0.81038040 0.62889132 0.59537692
0.93759666 0.62523129 0.40422526
0.81259666 0.62523129 0.33843121
0.93325870 0.62894827 0.66675473
0.81255431 0.50112098 0.53231441
0.93759666 0.50023129 0.46925787
0.81259666 0.50023129 0.27258840
0.86974450 0.49874305 0.70109810
0.81094749 0.88120175 0.60275679
0.93759666 0.87523129 0.40422526
0.81259666 0.87523129 0.33843121
0.93953277 0.87501750 0.66679790
0.81226571 0.75646871 0.53467327
0.93759666 0.75023129 0.46925787
0.81259666 0.75023129 0.27258840
0.88770461 0.75460577 0.72977079
0.73810940 0.75306209 0.87511621
0.76922349 0.66272859 0.89185484
0.63566236 0.74837414 0.87511432
0.85821557 0.78178530 0.83517161
0.75013369 0.80913635 0.93460320
position of ions in cartesian coordinates (Angst):
0.97991816 2.00351079 12.55737190
2.88168730 1.92368786 8.43291504
0.96155230 1.92368786 7.06032483
2.92073225 2.04617666 13.95304374
0.96433696 0.01158118 11.21322359
2.88168730 0.00355286 9.78962014
0.96155230 0.00355286 5.68671739
2.08540824 0.05429143 14.83996532
0.98607550 5.75294243 12.63391366
2.88168730 5.76395786 8.43291504
0.96155230 5.76395786 7.06032483
2.97553152 5.62514516 13.95486019
0.96503942 3.89543563 11.15758735
2.88168730 3.84382286 9.78962014
0.96155230 3.84382286 5.68671739
3.52105216 3.82708528 15.40440605
0.95825351 9.57899560 12.58116680
2.88168730 9.60422786 8.43291504
0.96155230 9.60422786 7.06032483
2.94377095 9.57482046 13.88128186
0.96614726 7.65491372 11.21279258
2.88168730 7.68409286 9.78962014
0.96155230 7.68409286 5.68671739
3.94861769 7.61816388 14.63336722
0.95805750 13.35345674 12.49575414
2.88168730 13.44449786 8.43291504
0.96155230 13.44449786 7.06032483
2.86626063 13.44785718 13.88035935
0.96260177 11.45383753 11.14121053
2.88168730 11.52436286 9.78962014
0.96155230 11.52436286 5.68671739
3.94154514 11.52249281 14.65041412
4.78600423 1.83766597 12.51801527
6.72195730 1.92368786 8.43291504
4.80182230 1.92368786 7.06032483
6.73983238 1.92392043 13.85574062
4.79791337 0.01238641 11.08411542
6.72195730 0.00355286 9.78962014
4.80182230 0.00355286 5.68671739
7.68035137 15.31353638 14.70203590
4.80915568 5.75371940 12.42514926
6.72195730 5.76395786 8.43291504
4.80182230 5.76395786 7.06032483
6.65960545 5.89383533 13.92746619
4.79456726 3.78434584 11.14921212
6.72195730 3.84382286 9.78962014
4.80182230 3.84382286 5.68671739
5.75188190 3.88833405 14.66508631
4.85367409 9.62330771 12.41200229
6.72195730 9.60422786 8.43291504
4.80182230 9.60422786 7.06032483
6.62113885 9.58684035 13.96295732
4.80582755 7.68612483 11.09501661
6.72195730 7.68409286 9.78962014
4.80182230 7.68409286 5.68671739
6.16154179 7.70992390 15.36935928
4.81510626 13.54228542 12.51966857
6.72195730 13.44449786 8.43291504
4.80182230 13.44449786 7.06032483
6.69365113 13.33578812 13.93264600
4.80560758 11.59290216 11.14736814
6.72195730 11.52436286 9.78962014
4.80182230 11.52436286 5.68671739
6.16704812 11.49238586 15.32361556
8.66546618 2.02576547 12.49298367
10.56222730 1.92368786 8.43291504
8.64209230 1.92368786 7.06032483
10.51044264 1.80804858 13.94773814
8.64029275 0.00605733 11.20749386
10.56222730 0.00355286 9.78962014
8.64209230 0.00355286 5.68671739
9.91734044 15.34826456 15.34292410
8.65149267 5.79431965 12.62509157
10.56222730 5.76395786 8.43291504
8.64209230 5.76395786 7.06032483
10.65095444 5.88221452 13.91996278
8.64580154 3.93133171 11.15330961
10.56222730 3.84382286 9.78962014
8.64209230 3.84382286 5.68671739
11.44306097 3.82516038 14.66430336
8.62905151 9.59347142 12.65893733
10.56222730 9.60422786 8.43291504
8.64209230 9.60422786 7.06032483
10.64258111 9.55639807 13.93832420
8.63521745 7.70276149 11.21848434
10.56222730 7.68409286 9.78962014
8.64209230 7.68409286 5.68671739
11.14185723 7.69730339 15.37487434
8.64083653 13.37017789 12.53174992
10.56222730 13.44449786 8.43291504
8.64209230 13.44449786 7.06032483
10.51805575 13.48515373 13.95898313
8.63969367 11.45888703 11.17034692
10.56222730 11.52436286 9.78962014
8.64209230 11.52436286 5.68671739
11.18206362 11.54306913 15.20938507
12.47836120 1.83270050 12.57293803
14.40249730 1.92368786 8.43291504
12.48236230 1.92368786 7.06032483
14.41037400 1.95004056 13.94420517
12.48403251 0.00285347 11.11507889
14.40249730 0.00355286 9.78962014
12.48236230 0.00355286 5.68671739
15.16381270 0.00541939 15.03220458
12.48037489 5.74664654 12.41470224
14.40249730 5.76395786 8.43291504
12.48236230 5.76395786 7.06032483
14.33338642 5.67350921 13.90683772
12.48901857 3.76295446 11.16055934
14.40249730 3.84382286 9.78962014
12.48236230 3.84382286 5.68671739
13.69283092 3.81940842 15.19372966
12.44831815 9.66044988 12.42070567
14.40249730 9.60422786 8.43291504
12.48236230 9.60422786 7.06032483
14.33586155 9.66132469 13.90978384
12.48171176 7.69775946 11.10510064
14.40249730 7.68409286 9.78962014
12.48236230 7.68409286 5.68671739
13.36021484 7.66123189 14.62625247
12.45702927 13.53621058 12.57466393
14.40249730 13.44449786 8.43291504
12.48236230 13.44449786 7.06032483
14.43223804 13.44121382 13.91068445
12.47727855 11.62017637 11.15431098
14.40249730 11.52436286 9.78962014
12.48236230 11.52436286 5.68671739
13.63610153 11.59155960 15.22441984
11.33815754 11.56784701 18.25660436
11.81610357 10.18022689 18.60580432
9.76446036 11.49583503 18.25656493
13.18311803 12.00906654 17.42328331
11.52286362 12.42920820 19.49761719
--------------------------------------------------------------------------------------------------------
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 170296. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12485. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
INWAV: cpu time 0.0001: real time 0.0001
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ = 53
(NGX =120 NGY =120 NGZ =168)
gives a total of 80613 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 520.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1600
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 0.0703: real time 0.1092
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 1.8337: real time 1.9010
SETDIJ: cpu time 0.0903: real time 0.0903
EDDAV: cpu time 7.0706: real time 12.3256
DOS: cpu time 0.0398: real time 0.1186
--------------------------------------------
LOOP: cpu time 9.0373: real time 14.4384
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1525940E+04 (-0.1224247E+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 = 25636.92186737
-Hartree energ DENC = -38209.10985283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.95014021
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.02630291
eigenvalues EBANDS = -416.67584082
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1525.93967699 eV
energy without entropy = 1525.96597991 energy(sigma->0) = 1525.94844463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 12.3512: real time 32.9087
DOS: cpu time 0.0083: real time 0.0456
--------------------------------------------
LOOP: cpu time 12.3619: real time 32.9612
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2021331E+04 (-0.1936949E+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 = 25636.92186737
-Hartree energ DENC = -38209.10985283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.95014021
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.02072064
eigenvalues EBANDS = -2438.05412838
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.39158700 eV
energy without entropy = -495.41230765 energy(sigma->0) = -495.39849388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 14.5266: real time 29.8911
DOS: cpu time 0.0284: real time 0.0960
--------------------------------------------
LOOP: cpu time 14.5556: real time 29.9878
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1680920E+03 (-0.1632394E+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 = 25636.92186737
-Hartree energ DENC = -38209.10985283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.95014021
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.23622648
eigenvalues EBANDS = -2605.88921423
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -663.48361998 eV
energy without entropy = -663.24739350 energy(sigma->0) = -663.40487782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 24.0662: real time 33.1628
DOS: cpu time 0.0208: real time 0.0478
--------------------------------------------
LOOP: cpu time 24.0893: real time 33.2135
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.8621554E+01 (-0.8557772E+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 = 25636.92186737
-Hartree energ DENC = -38209.10985283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.95014021
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.23241732
eigenvalues EBANDS = -2614.51457758
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -672.10517417 eV
energy without entropy = -671.87275685 energy(sigma->0) = -672.02770173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 9.8520: real time 25.0802
DOS: cpu time 0.0073: real time 0.0592
CHARGE: cpu time 0.1414: real time 0.5601
MIXING: cpu time 0.0457: real time 0.1170
--------------------------------------------
LOOP: cpu time 10.0560: real time 25.8259
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2209297E+00 (-0.2202377E+00)
number of electron 519.9999939 magnetization
augmentation part -30.8239122 magnetization
Broyden mixing:
rms(total) = 0.40757E+01 rms(broyden)= 0.40755E+01
rms(prec ) = 0.42561E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25636.92186737
-Hartree energ DENC = -38209.10985283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.95014021
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.23336463
eigenvalues EBANDS = -2614.73455998
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -672.32610387 eV
energy without entropy = -672.09273925 energy(sigma->0) = -672.24831566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 1.2015: real time 2.3272
SETDIJ: cpu time 0.1772: real time 0.2068
EDDAV: cpu time 9.9023: real time 18.0606
DOS: cpu time 0.0103: real time 0.0103
CHARGE: cpu time 0.2173: real time 2.8859
MIXING: cpu time 0.0405: real time 0.0405
--------------------------------------------
LOOP: cpu time 11.5500: real time 23.5321
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1303081E+02 (-0.2004283E+01)
number of electron 519.9999935 magnetization
augmentation part -30.4374768 magnetization
Broyden mixing:
rms(total) = 0.24168E+01 rms(broyden)= 0.24168E+01
rms(prec ) = 0.24921E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3285
2.3285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25636.92186737
-Hartree energ DENC = -38456.72191479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1200.72259036
PAW double counting = 25006.91464601 -22743.59320230
entropy T*S EENTRO = -0.07961793
eigenvalues EBANDS = -2362.29658198
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -659.29529187 eV
energy without entropy = -659.21567394 energy(sigma->0) = -659.26875256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.9918: real time 1.2055
SETDIJ: cpu time 0.1070: real time 0.2411
EDDAV: cpu time 13.9903: real time 35.5047
DOS: cpu time 0.0050: real time 0.0127
CHARGE: cpu time 0.2909: real time 1.5567
MIXING: cpu time 0.0746: real time 0.2391
--------------------------------------------
LOOP: cpu time 15.4603: real time 38.7606
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.3368245E+01 (-0.1571231E+01)
number of electron 519.9999935 magnetization
augmentation part -30.0832950 magnetization
Broyden mixing:
rms(total) = 0.57790E+00 rms(broyden)= 0.57785E+00
rms(prec ) = 0.76758E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5836
0.7212 2.4461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25636.92186737
-Hartree energ DENC = -38637.49021124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1179.86231216
PAW double counting = 52334.23573260 -50077.82065564
entropy T*S EENTRO = -0.04598002
eigenvalues EBANDS = -2192.14759024
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.92704721 eV
energy without entropy = -655.88106719 energy(sigma->0) = -655.91172053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 1.6218: real time 3.7327
SETDIJ: cpu time 0.2069: real time 0.4182
EDDAV: cpu time 11.1159: real time 25.4370
DOS: cpu time 0.0247: real time 0.0742
CHARGE: cpu time 0.1156: real time 2.4328
MIXING: cpu time 0.0996: real time 0.1035
--------------------------------------------
LOOP: cpu time 13.1858: real time 32.2004
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1042742E+00 (-0.5263953E+00)
number of electron 519.9999922 magnetization
augmentation part -30.0506241 magnetization
Broyden mixing:
rms(total) = 0.39049E+00 rms(broyden)= 0.39038E+00
rms(prec ) = 0.58569E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2433
2.4668 0.7654 0.4976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25636.92186737
-Hartree energ DENC = -38666.90483239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1177.27240057
PAW double counting = 56518.73137347 -54262.54879185
entropy T*S EENTRO = -0.04336882
eigenvalues EBANDS = -2165.19727072
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.03132139 eV
energy without entropy = -655.98795257 energy(sigma->0) = -656.01686512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 5.0180: real time 5.1033
SETDIJ: cpu time 1.0852: real time 1.1248
EDDAV: cpu time 13.5532: real time 20.3218
DOS: cpu time 0.0078: real time 0.0452
CHARGE: cpu time 0.1329: real time 0.8076
MIXING: cpu time 0.0228: real time 0.1583
--------------------------------------------
LOOP: cpu time 19.8208: real time 27.5620
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.3832197E+00 (-0.1737526E+00)
number of electron 519.9999925 magnetization
augmentation part -30.0507124 magnetization
Broyden mixing:
rms(total) = 0.23151E+00 rms(broyden)= 0.23146E+00
rms(prec ) = 0.31610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1273
2.4571 0.8330 0.8330 0.3862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25636.92186737
-Hartree energ DENC = -38670.67926014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.59887260
PAW double counting = 57656.41867323 -55400.04064795
entropy T*S EENTRO = -0.05129135
eigenvalues EBANDS = -2161.90067240
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.64810171 eV
energy without entropy = -655.59681036 energy(sigma->0) = -655.63100459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.7150: real time 3.4000
SETDIJ: cpu time 0.1267: real time 0.4634
EDDAV: cpu time 14.0314: real time 25.2098
DOS: cpu time 0.0018: real time 0.0029
CHARGE: cpu time 0.2710: real time 3.4138
MIXING: cpu time 0.0698: real time 0.1569
--------------------------------------------
LOOP: cpu time 15.2172: real time 32.6574
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.6767229E-01 (-0.7987501E-01)
number of electron 519.9999927 magnetization
augmentation part -30.0568475 magnetization
Broyden mixing:
rms(total) = 0.15551E+00 rms(broyden)= 0.15549E+00
rms(prec ) = 0.19722E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1382
2.3922 1.2344 1.2344 0.5180 0.3121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25636.92186737
-Hartree energ DENC = -38672.52216198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.48363687
PAW double counting = 57820.15567873 -55563.55907418
entropy T*S EENTRO = -0.06405998
eigenvalues EBANDS = -2160.31114462
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.58042942 eV
energy without entropy = -655.51636943 energy(sigma->0) = -655.55907609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 1.2422: real time 1.8544
SETDIJ: cpu time 0.1259: real time 0.3735
EDDAV: cpu time 16.5691: real time 37.1771
DOS: cpu time 0.0532: real time 0.1424
CHARGE: cpu time 0.1340: real time 0.7464
MIXING: cpu time 0.0215: real time 0.1032
--------------------------------------------
LOOP: cpu time 18.1508: real time 40.4052
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1010198E-01 (-0.3000167E-01)
number of electron 519.9999927 magnetization
augmentation part -30.0734794 magnetization
Broyden mixing:
rms(total) = 0.93024E-01 rms(broyden)= 0.93010E-01
rms(prec ) = 0.12601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1186
2.2938 1.4467 1.4467 0.7421 0.4759 0.3060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25636.92186737
-Hartree energ DENC = -38681.23284924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.45843154
PAW double counting = 57663.44053914 -55406.45501025
entropy T*S EENTRO = -0.06977165
eigenvalues EBANDS = -2151.99877339
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.57032744 eV
energy without entropy = -655.50055579 energy(sigma->0) = -655.54707023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.7107: real time 2.4644
SETDIJ: cpu time 0.2119: real time 0.3927
EDDAV: cpu time 11.9187: real time 18.9721
DOS: cpu time 0.0143: real time 0.0599
CHARGE: cpu time 0.1810: real time 1.4982
MIXING: cpu time 0.1351: real time 0.2323
--------------------------------------------
LOOP: cpu time 13.1726: real time 23.6208
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.2539154E-02 (-0.1217801E-01)
number of electron 519.9999927 magnetization
augmentation part -30.0780982 magnetization
Broyden mixing:
rms(total) = 0.73470E-01 rms(broyden)= 0.73453E-01
rms(prec ) = 0.11105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0720
2.0096 1.7410 1.7410 0.8733 0.4854 0.3530 0.3005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25636.92186737
-Hartree energ DENC = -38686.83978568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.40331355
PAW double counting = 57490.97755388 -55233.85330425
entropy T*S EENTRO = -0.06717538
eigenvalues EBANDS = -2146.59081111
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.57286660 eV
energy without entropy = -655.50569122 energy(sigma->0) = -655.55047480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 2.5119: real time 2.5724
SETDIJ: cpu time 0.2573: real time 0.2705
EDDAV: cpu time 10.7817: real time 24.5921
DOS: cpu time 0.0075: real time 0.0665
CHARGE: cpu time 0.6550: real time 3.5499
MIXING: cpu time 0.0382: real time 0.1468
--------------------------------------------
LOOP: cpu time 14.2625: real time 31.2091
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.7352613E-02 (-0.5498139E-02)
number of electron 519.9999927 magnetization
augmentation part -30.0814338 magnetization
Broyden mixing:
rms(total) = 0.40129E-01 rms(broyden)= 0.40119E-01
rms(prec ) = 0.54835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0684
2.1995 2.1995 1.4223 0.9005 0.6929 0.5324 0.3123 0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25636.92186737
-Hartree energ DENC = -38692.24836366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.30248676
PAW double counting = 57313.39502595 -55056.17321510
entropy T*S EENTRO = -0.07080926
eigenvalues EBANDS = -2141.36963463
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.56551398 eV
energy without entropy = -655.49470473 energy(sigma->0) = -655.54191090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.6379: real time 1.4903
SETDIJ: cpu time 0.0711: real time 0.1512
EDDAV: cpu time 18.7343: real time 36.0671
DOS: cpu time 0.0036: real time 0.0082
CHARGE: cpu time 0.2044: real time 3.9596
MIXING: cpu time 0.1015: real time 0.2000
--------------------------------------------
LOOP: cpu time 19.7537: real time 41.8772
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1035996E-02 (-0.1571974E-02)
number of electron 519.9999927 magnetization
augmentation part -30.0831807 magnetization
Broyden mixing:
rms(total) = 0.29012E-01 rms(broyden)= 0.29009E-01
rms(prec ) = 0.39310E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0740
2.3470 2.3470 1.1700 1.1700 1.0442 0.4968 0.4968 0.3120 0.2819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25636.92186737
-Hartree energ DENC = -38696.83845170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.16997681
PAW double counting = 57217.44300878 -54960.17870533
entropy T*S EENTRO = -0.07248625
eigenvalues EBANDS = -2136.95183617
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.56447799 eV
energy without entropy = -655.49199173 energy(sigma->0) = -655.54031590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 1.1900: real time 1.7107
SETDIJ: cpu time 0.1056: real time 0.1095
EDDAV: cpu time 8.3479: real time 14.8900
DOS: cpu time 0.0136: real time 0.0626
CHARGE: cpu time 0.1129: real time 2.9982
MIXING: cpu time 0.1498: real time 0.3708
--------------------------------------------
LOOP: cpu time 9.9251: real time 20.1565
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.4398586E-03 (-0.8857698E-03)
number of electron 519.9999927 magnetization
augmentation part -30.0834008 magnetization
Broyden mixing:
rms(total) = 0.20342E-01 rms(broyden)= 0.20340E-01
rms(prec ) = 0.28332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1359
2.6021 2.6021 1.4893 1.4893 1.0044 0.5870 0.5870 0.4030 0.3113 0.2838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25636.92186737
-Hartree energ DENC = -38701.25332318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.03952410
PAW double counting = 57137.29087140 -54880.01063057
entropy T*S EENTRO = -0.07107372
eigenvalues EBANDS = -2132.68432745
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.56403813 eV
energy without entropy = -655.49296441 energy(sigma->0) = -655.54034689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 1.0149: real time 2.0255
SETDIJ: cpu time 0.0792: real time 0.1943