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 0.063 0.131 0.603- 13 2.36 100 2.38 4 2.39 5 2.40
2 0.188 0.125 0.405- 6 2.35 14 2.35 3 2.36 35 2.36
3 0.063 0.125 0.339- 2 2.36 98 2.36 15 2.36 7 2.36
4 0.190 0.133 0.669- 8 2.34 33 2.36 16 2.38 1 2.39
5 0.063 0.001 0.538- 6 2.39 102 2.39 25 2.40 1 2.40
6 0.188 0.000 0.470- 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 0.138 0.003 0.714- 104 2.28 28 2.32 4 2.34
9 0.064 0.374 0.606- 13 2.37 21 2.38 108 2.39 12 2.39
10 0.188 0.375 0.405- 14 2.35 22 2.35 11 2.36 43 2.36
11 0.063 0.375 0.339- 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- 14 2.35 1 2.36 110 2.36 9 2.37
14 0.188 0.250 0.470- 45 2.35 10 2.35 2 2.35 13 2.35
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 2.38
17 0.062 0.624 0.604- 29 2.37 21 2.37 20 2.37 116 2.42
18 0.188 0.625 0.405- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.063 0.625 0.339- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.192 0.624 0.666- 32 2.32 24 2.33 17 2.37 49 2.41
21 0.063 0.498 0.538- 17 2.37 9 2.38 118 2.39 22 2.39
22 0.188 0.500 0.470- 53 2.32 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 0.702- 12 2.32 20 2.33 56 2.33
25 0.062 0.869 0.600- 29 2.34 28 2.36 124 2.40 5 2.40
26 0.188 0.875 0.405- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.063 0.875 0.339- 26 2.36 122 2.36 31 2.36 7 2.36
28 0.186 0.876 0.666- 8 2.32 32 2.34 25 2.36 57 2.38
29 0.063 0.746 0.534- 25 2.34 30 2.34 126 2.35 17 2.37
30 0.188 0.750 0.470- 29 2.34 26 2.35 18 2.35 61 2.35
31 0.063 0.750 0.273- 19 2.36 27 2.36
32 0.256 0.750 0.703- 20 2.32 64 2.33 28 2.34
33 0.312 0.120 0.601- 37 2.32 4 2.36 36 2.37 45 2.38
34 0.438 0.125 0.405- 38 2.35 46 2.35 35 2.36 67 2.36
35 0.313 0.125 0.339- 2 2.36 34 2.36 39 2.36 47 2.36
36 0.439 0.125 0.665- 40 2.34 48 2.34 65 2.36 33 2.37
37 0.312 0.001 0.532- 6 2.31 38 2.32 33 2.32 57 2.33
38 0.438 0.000 0.470- 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 2.32 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 0.405- 46 2.35 54 2.35 43 2.36 75 2.36
43 0.313 0.375 0.339- 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 0.535- 14 2.35 41 2.35 46 2.36 33 2.38
46 0.438 0.250 0.470- 34 2.35 42 2.35 77 2.36 45 2.36
47 0.313 0.250 0.273- 35 2.36 43 2.36
48 0.375 0.253 0.703- 44 2.32 36 2.34 16 2.35
49 0.316 0.627 0.595- 61 2.34 53 2.34 52 2.35 20 2.41
50 0.438 0.625 0.405- 54 2.35 62 2.35 51 2.36 83 2.36
51 0.313 0.625 0.339- 18 2.36 50 2.36 55 2.36 63 2.36
52 0.431 0.624 0.670- 49 2.35 64 2.38 56 2.39 81 2.40
53 0.313 0.500 0.532- 54 2.32 22 2.32 49 2.34 41 2.35
54 0.438 0.500 0.470- 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 0.601- 37 2.33 60 2.36 28 2.38 61 2.38
58 0.438 0.875 0.405- 38 2.35 62 2.35 59 2.36 91 2.36
59 0.313 0.875 0.339- 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 0.535- 49 2.34 62 2.35 30 2.35 57 2.38
62 0.438 0.750 0.470- 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 2.38
65 0.564 0.132 0.599- 77 2.33 68 2.36 36 2.36 69 2.40
66 0.688 0.125 0.405- 70 2.35 78 2.35 67 2.36 99 2.36
67 0.563 0.125 0.339- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.685 0.119 0.669- 80 2.34 65 2.36 72 2.37 97 2.40
69 0.563 0.000 0.538- 70 2.38 38 2.39 65 2.40 89 2.40
70 0.688 0.000 0.470- 101 2.33 90 2.35 66 2.35 69 2.38
71 0.563 0.000 0.273- 67 2.36 91 2.36
72 0.646 0.999 0.734- 40 2.32 68 2.37 92 2.39
73 0.564 0.377 0.606- 85 2.37 77 2.37 44 2.38 76 2.38
74 0.688 0.375 0.405- 78 2.35 86 2.35 75 2.36 107 2.36
75 0.563 0.375 0.339- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.694 0.383 0.668- 80 2.33 88 2.37 105 2.37 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 0.470- 66 2.35 74 2.35 77 2.35 109 2.36
79 0.563 0.250 0.273- 67 2.36 75 2.36
80 0.747 0.249 0.703- 112 2.33 76 2.33 68 2.34
81 0.563 0.625 0.608- 85 2.38 93 2.39 52 2.40 84 2.41
82 0.688 0.625 0.405- 86 2.35 94 2.35 83 2.36 115 2.36
83 0.563 0.625 0.339- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.695 0.623 0.670- 113 2.36 88 2.39 81 2.41 96 2.48
85 0.562 0.502 0.538- 73 2.37 81 2.38 54 2.39 86 2.40
86 0.688 0.500 0.470- 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 0.726 0.501 0.737- 120 2.34 76 2.37 84 2.39
89 0.563 0.870 0.602- 93 2.35 92 2.38 60 2.40 69 2.40
90 0.688 0.875 0.405- 70 2.35 94 2.35 91 2.36 123 2.36
91 0.563 0.875 0.339- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.686 0.876 0.671- 89 2.38 121 2.39 72 2.39 96 2.44
93 0.562 0.746 0.536- 89 2.35 62 2.36 94 2.37 81 2.39
94 0.688 0.750 0.470- 125 2.35 90 2.35 82 2.35 93 2.37
95 0.563 0.750 0.273- 83 2.36 91 2.36
96 0.730 0.752 0.736- 128 2.41 92 2.44 84 2.48 129 2.56
97 0.813 0.120 0.603- 101 2.33 100 2.37 109 2.39 68 2.40
98 0.938 0.125 0.405- 102 2.35 110 2.35 3 2.36 99 2.36
99 0.813 0.125 0.339- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.937 0.130 0.669- 104 2.35 112 2.37 97 2.37 1 2.38
101 0.813 0.001 0.533- 70 2.33 102 2.33 121 2.33 97 2.33
102 0.938 0.000 0.470- 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 0.989 0.001 0.715- 8 2.28 100 2.35 124 2.35
105 0.813 0.375 0.595- 109 2.34 117 2.35 76 2.37 108 2.38
106 0.938 0.375 0.405- 110 2.35 118 2.35 11 2.36 107 2.36
107 0.813 0.375 0.339- 74 2.36 106 2.36 111 2.36 119 2.36
108 0.933 0.368 0.668- 120 2.32 112 2.36 105 2.38 9 2.39
109 0.813 0.246 0.535- 105 2.34 110 2.35 78 2.36 97 2.39
110 0.938 0.250 0.470- 98 2.35 106 2.35 109 2.35 13 2.36
111 0.813 0.250 0.273- 99 2.36 107 2.36
112 0.894 0.249 0.733- 80 2.33 108 2.36 100 2.37
113 0.811 0.629 0.596- 125 2.34 84 2.36 117 2.36 116 2.40
114 0.938 0.625 0.405- 118 2.35 126 2.35 19 2.36 115 2.36
115 0.813 0.625 0.339- 82 2.36 114 2.36 119 2.36 127 2.36
116 0.931 0.631 0.670- 120 2.34 113 2.40 17 2.42 128 2.51
117 0.813 0.501 0.533- 118 2.33 86 2.33 105 2.35 113 2.36
118 0.938 0.500 0.470- 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 0.871 0.498 0.702- 108 2.32 88 2.34 116 2.34
121 0.811 0.882 0.603- 101 2.33 124 2.38 125 2.39 92 2.39
122 0.938 0.875 0.405- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.813 0.875 0.339- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.937 0.871 0.669- 104 2.35 121 2.38 25 2.40 128 2.43
125 0.812 0.757 0.535- 113 2.34 94 2.35 126 2.36 121 2.39
126 0.938 0.750 0.470- 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 0.887 0.756 0.740- 132 1.43 96 2.41 124 2.43 116 2.51
129 0.717 0.749 0.859- 131 1.50 130 1.53 133 1.54 96 2.56
130 0.761 0.666 0.883- 129 1.53
131 0.621 0.744 0.871- 129 1.50
132 0.891 0.770 0.807- 128 1.43
133 0.747 0.814 0.911- 129 1.54
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)
0.063446910 0.130526570 0.602570940
0.187631190 0.125313900 0.404907580
0.062631190 0.125313900 0.339113530
0.189806350 0.132583930 0.669321670
0.062644270 0.000799960 0.538182000
0.187631190 0.000313900 0.469940190
0.062631190 0.000313900 0.273270720
0.138047960 0.003350610 0.714441360
0.063660200 0.374424180 0.606351890
0.187631190 0.375313900 0.404907580
0.062631190 0.375313900 0.339113530
0.193642060 0.366205520 0.669231150
0.062764200 0.253743370 0.535343130
0.187631190 0.250313900 0.469940190
0.062631190 0.250313900 0.273270720
0.229336860 0.249004860 0.738400830
0.061622820 0.624034890 0.604119370
0.187631190 0.625313900 0.404907580
0.062631190 0.625313900 0.339113530
0.191584200 0.623544840 0.665786840
0.062617470 0.498328450 0.538224200
0.187631190 0.500313900 0.469940190
0.062631190 0.500313900 0.273270720
0.257012220 0.496042390 0.701658820
0.061720020 0.868987990 0.599879040
0.187631190 0.875313900 0.404907580
0.062631190 0.875313900 0.339113530
0.186200990 0.875956300 0.665901780
0.062759180 0.745567840 0.534473760
0.187631190 0.750313900 0.469940190
0.062631190 0.750313900 0.273270720
0.256463680 0.750453350 0.702601510
0.311565310 0.119697610 0.600636430
0.437631190 0.125313900 0.404907580
0.312631190 0.125313900 0.339113530
0.438922790 0.125470340 0.664618060
0.312369050 0.000888050 0.531865160
0.437631190 0.000313900 0.469940190
0.312631190 0.000313900 0.273270720
0.500199570 0.997061540 0.704890530
0.313207670 0.374673610 0.596087710
0.437631190 0.375313900 0.404907580
0.312631190 0.375313900 0.339113530
0.433762360 0.383739280 0.667960390
0.312143810 0.246424710 0.534980740
0.437631190 0.250313900 0.469940190
0.312631190 0.250313900 0.273270720
0.374549330 0.253323770 0.703449170
0.316015750 0.626607060 0.595478280
0.437631190 0.625313900 0.404907580
0.312631190 0.625313900 0.339113530
0.431262270 0.624264300 0.669729430
0.312906950 0.500495910 0.532396270
0.437631190 0.500313900 0.469940190
0.312631190 0.500313900 0.273270720
0.401084780 0.501996400 0.736883840
0.313387270 0.881688740 0.600716760
0.437631190 0.875313900 0.404907580
0.312631190 0.875313900 0.339113530
0.435880090 0.868132180 0.668367810
0.312842640 0.754815720 0.534883850
0.437631190 0.750313900 0.469940190
0.312631190 0.750313900 0.273270720
0.401369680 0.748164130 0.734882650
0.564296720 0.132096650 0.599318000
0.687631190 0.125313900 0.404907580
0.562631190 0.125313900 0.339113530
0.684675500 0.118597810 0.668757650
0.562717630 0.000443660 0.537817190
0.687631190 0.000313900 0.469940190
0.562631190 0.000313900 0.273270720
0.645811950 0.999211100 0.734469950
0.563571670 0.377244190 0.605726800
0.687631190 0.375313900 0.404907580
0.562631190 0.375313900 0.339113530
0.693819540 0.382538990 0.667807430
0.562874720 0.256075270 0.535120150
0.687631190 0.250313900 0.469940190
0.562631190 0.250313900 0.273270720
0.747452420 0.249107230 0.703420680
0.562504060 0.624944730 0.607753400
0.687631190 0.625313900 0.404907580
0.562631190 0.625313900 0.339113530
0.694724700 0.623436820 0.670084550
0.562466420 0.501647040 0.538404790
0.687631190 0.500313900 0.469940190
0.562631190 0.500313900 0.273270720
0.726141870 0.500893840 0.736956910
0.563004320 0.870182960 0.601628760
0.687631190 0.875313900 0.404907580
0.562631190 0.875313900 0.339113530
0.686330670 0.876298400 0.670836230
0.562438230 0.746095170 0.535882150
0.687631190 0.750313900 0.469940190
0.562631190 0.750313900 0.273270720
0.730475300 0.752214950 0.736423350
0.812518660 0.119633040 0.602547350
0.937631190 0.125313900 0.404907580
0.812631190 0.125313900 0.339113530
0.937211930 0.129689730 0.668965150
0.812596370 0.000630660 0.533001200
0.937631190 0.000313900 0.469940190
0.812631190 0.000313900 0.273270720
0.989422380 0.000540380 0.715055800
0.812895760 0.374654680 0.595441060
0.937631190 0.375313900 0.404907580
0.812631190 0.375313900 0.339113530
0.932750390 0.368195600 0.667845000
0.812944340 0.245754180 0.535410690
0.937631190 0.250313900 0.469940190
0.812631190 0.250313900 0.273270720
0.893614380 0.249016580 0.733109120
0.811105690 0.629071880 0.596219670
0.937631190 0.625313900 0.404907580
0.812631190 0.625313900 0.339113530
0.931490500 0.630765510 0.669595760
0.812635470 0.501451920 0.532838020
0.937631190 0.500313900 0.469940190
0.812631190 0.500313900 0.273270720
0.870645730 0.498057900 0.701954480
0.811007440 0.882041000 0.602578410
0.937631190 0.875313900 0.404907580
0.812631190 0.875313900 0.339113530
0.936937250 0.871484380 0.668795690
0.812267780 0.756547760 0.535091400
0.937631190 0.750313900 0.469940190
0.812631190 0.750313900 0.273270720
0.887066970 0.756202930 0.739636350
0.717208700 0.749185370 0.858862690
0.761197210 0.666211150 0.883394590
0.621103490 0.743588120 0.871356210
0.891436430 0.769592750 0.807205820
0.746772800 0.813939170 0.910627040
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)
0.06344691 0.13052657 0.60257094
0.18763119 0.12531390 0.40490758
0.06263119 0.12531390 0.33911353
0.18980635 0.13258393 0.66932167
0.06264427 0.00079996 0.53818200
0.18763119 0.00031390 0.46994019
0.06263119 0.00031390 0.27327072
0.13804796 0.00335061 0.71444136
0.06366020 0.37442418 0.60635189
0.18763119 0.37531390 0.40490758
0.06263119 0.37531390 0.33911353
0.19364206 0.36620552 0.66923115
0.06276420 0.25374337 0.53534313
0.18763119 0.25031390 0.46994019
0.06263119 0.25031390 0.27327072
0.22933686 0.24900486 0.73840083
0.06162282 0.62403489 0.60411937
0.18763119 0.62531390 0.40490758
0.06263119 0.62531390 0.33911353
0.19158420 0.62354484 0.66578684
0.06261747 0.49832845 0.53822420
0.18763119 0.50031390 0.46994019
0.06263119 0.50031390 0.27327072
0.25701222 0.49604239 0.70165882
0.06172002 0.86898799 0.59987904
0.18763119 0.87531390 0.40490758
0.06263119 0.87531390 0.33911353
0.18620099 0.87595630 0.66590178
0.06275918 0.74556784 0.53447376
0.18763119 0.75031390 0.46994019
0.06263119 0.75031390 0.27327072
0.25646368 0.75045335 0.70260151
0.31156531 0.11969761 0.60063643
0.43763119 0.12531390 0.40490758
0.31263119 0.12531390 0.33911353
0.43892279 0.12547034 0.66461806
0.31236905 0.00088805 0.53186516
0.43763119 0.00031390 0.46994019
0.31263119 0.00031390 0.27327072
0.50019957 0.99706154 0.70489053
0.31320767 0.37467361 0.59608771
0.43763119 0.37531390 0.40490758
0.31263119 0.37531390 0.33911353
0.43376236 0.38373928 0.66796039
0.31214381 0.24642471 0.53498074
0.43763119 0.25031390 0.46994019
0.31263119 0.25031390 0.27327072
0.37454933 0.25332377 0.70344917
0.31601575 0.62660706 0.59547828
0.43763119 0.62531390 0.40490758
0.31263119 0.62531390 0.33911353
0.43126227 0.62426430 0.66972943
0.31290695 0.50049591 0.53239627
0.43763119 0.50031390 0.46994019
0.31263119 0.50031390 0.27327072
0.40108478 0.50199640 0.73688384
0.31338727 0.88168874 0.60071676
0.43763119 0.87531390 0.40490758
0.31263119 0.87531390 0.33911353
0.43588009 0.86813218 0.66836781
0.31284264 0.75481572 0.53488385
0.43763119 0.75031390 0.46994019
0.31263119 0.75031390 0.27327072
0.40136968 0.74816413 0.73488265
0.56429672 0.13209665 0.59931800
0.68763119 0.12531390 0.40490758
0.56263119 0.12531390 0.33911353
0.68467550 0.11859781 0.66875765
0.56271763 0.00044366 0.53781719
0.68763119 0.00031390 0.46994019
0.56263119 0.00031390 0.27327072
0.64581195 0.99921110 0.73446995
0.56357167 0.37724419 0.60572680
0.68763119 0.37531390 0.40490758
0.56263119 0.37531390 0.33911353
0.69381954 0.38253899 0.66780743
0.56287472 0.25607527 0.53512015
0.68763119 0.25031390 0.46994019
0.56263119 0.25031390 0.27327072
0.74745242 0.24910723 0.70342068
0.56250406 0.62494473 0.60775340
0.68763119 0.62531390 0.40490758
0.56263119 0.62531390 0.33911353
0.69472470 0.62343682 0.67008455
0.56246642 0.50164704 0.53840479
0.68763119 0.50031390 0.46994019
0.56263119 0.50031390 0.27327072
0.72614187 0.50089384 0.73695691
0.56300432 0.87018296 0.60162876
0.68763119 0.87531390 0.40490758
0.56263119 0.87531390 0.33911353
0.68633067 0.87629840 0.67083623
0.56243823 0.74609517 0.53588215
0.68763119 0.75031390 0.46994019
0.56263119 0.75031390 0.27327072
0.73047530 0.75221495 0.73642335
0.81251866 0.11963304 0.60254735
0.93763119 0.12531390 0.40490758
0.81263119 0.12531390 0.33911353
0.93721193 0.12968973 0.66896515
0.81259637 0.00063066 0.53300120
0.93763119 0.00031390 0.46994019
0.81263119 0.00031390 0.27327072
0.98942238 0.00054038 0.71505580
0.81289576 0.37465468 0.59544106
0.93763119 0.37531390 0.40490758
0.81263119 0.37531390 0.33911353
0.93275039 0.36819560 0.66784500
0.81294434 0.24575418 0.53541069
0.93763119 0.25031390 0.46994019
0.81263119 0.25031390 0.27327072
0.89361438 0.24901658 0.73310912
0.81110569 0.62907188 0.59621967
0.93763119 0.62531390 0.40490758
0.81263119 0.62531390 0.33911353
0.93149050 0.63076551 0.66959576
0.81263547 0.50145192 0.53283802
0.93763119 0.50031390 0.46994019
0.81263119 0.50031390 0.27327072
0.87064573 0.49805790 0.70195448
0.81100744 0.88204100 0.60257841
0.93763119 0.87531390 0.40490758
0.81263119 0.87531390 0.33911353
0.93693725 0.87148438 0.66879569
0.81226778 0.75654776 0.53509140
0.93763119 0.75031390 0.46994019
0.81263119 0.75031390 0.27327072
0.88706697 0.75620293 0.73963635
0.71720870 0.74918537 0.85886269
0.76119721 0.66621115 0.88339459
0.62110349 0.74358812 0.87135621
0.89143643 0.76959275 0.80720582
0.74677280 0.81393917 0.91062704
position of ions in cartesian coordinates (Angst):
0.97461306 2.00502908 12.57078674
2.88221772 1.92495684 8.44714954
0.96208272 1.92495684 7.07455933
2.91563053 2.03663236 13.96333513
0.96228364 0.01228825 11.22750983
2.88221772 0.00482184 9.80385465
0.96208272 0.00482184 5.70095190
2.12056576 0.05146899 14.90461850
0.97788943 5.75155978 12.64966462
2.88221772 5.76522684 8.44714954
0.96208272 5.76522684 7.07455933
2.97455118 5.62531229 13.96144671
0.96412590 3.89777221 11.16828555
2.88221772 3.84509184 9.80385465
0.96208272 3.84509184 5.70095190
3.52286185 3.82498357 15.40445904
0.94659307 9.58584987 12.60308997
2.88221772 9.60549684 8.44714954
0.96208272 9.60549684 7.07455933
2.94294022 9.57832217 13.88959179
0.96187197 7.65486319 11.22839020
2.88221772 7.68536184 9.80385465
0.96208272 7.68536184 5.70095190
3.94798527 7.61974684 14.63795017
0.94808616 13.34859403 12.51462854
2.88221772 13.44576684 8.44714954
0.96208272 13.44576684 7.07455933
2.86024830 13.45563480 13.89198966
0.96404878 11.45272724 11.15014882
2.88221772 11.52563184 9.80385465
0.96208272 11.52563184 5.70095190
3.93955911 11.52777395 14.65761649
4.78597965 1.83868456 12.53042915
6.72248772 1.92495684 8.44714954
4.80235272 1.92495684 7.07455933
6.74232809 1.92735993 13.86520880
4.79832597 0.01364141 11.09572842
6.72248772 0.00482184 9.80385465
4.80235272 0.00482184 5.70095190
7.68360561 15.31594208 14.70536985
4.81120808 5.75539130 12.43553412
6.72248772 5.76522684 8.44714954
4.80235272 5.76522684 7.07455933
6.66305831 5.89464978 13.93493622
4.79486604 3.78534968 11.16072540
6.72248772 3.84509184 9.80385465
4.80235272 3.84509184 5.70095190
5.75348222 3.89132670 14.67530031
4.85434322 9.62536118 12.42282024
6.72248772 9.60549684 8.44714954
4.80235272 9.60549684 7.07455933
6.62465423 9.58937385 13.97184179
4.80658869 7.68815771 11.10680839
6.72248772 7.68536184 9.80385465
4.80235272 7.68536184 5.70095190
6.16109539 7.71120686 15.37281172
4.81396693 13.54369127 12.53210499
6.72248772 13.44576684 8.44714954
4.80235272 13.44576684 7.07455933
6.69558893 13.33544787 13.94343578
4.80560082 11.59478466 11.15870409
6.72248772 11.52563184 9.80385465
4.80235272 11.52563184 5.70095190
6.16547176 11.49260905 15.33106305
8.66820706 2.02914721 12.50292417
10.56275772 1.92495684 8.44714954
8.64262272 1.92495684 7.07455933
10.51735513 1.82179045 13.95156859
8.64395053 0.00681510 11.21989919
10.56275772 0.00482184 9.80385465
8.64262272 0.00482184 5.70095190
9.92036903 15.34896164 15.32245334
8.65706951 5.79487818 12.63662404
10.56275772 5.76522684 8.44714954
8.64262272 5.76522684 7.07455933
10.65781746 5.87621203 13.93174518
8.64636360 3.93359271 11.16363376
10.56275772 3.84509184 9.80385465
8.64262272 3.84509184 5.70095190
11.48167642 3.82655609 14.67470595
8.64066987 9.59982599 12.67890281
10.56275772 9.60549684 8.44714954
8.64262272 9.60549684 7.07455933
10.67172169 9.57666287 13.97925028
8.64009167 7.70584031 11.23215766
10.56275772 7.68536184 9.80385465
8.64262272 7.68536184 5.70095190
11.15432336 7.69427035 15.37433610
8.64835440 13.36695006 12.55113106
10.56275772 13.44576684 8.44714954
8.64262272 13.44576684 7.07455933
10.54278033 13.46088983 13.99493176
8.63965865 11.46082759 11.17953054
10.56275772 11.52563184 9.80385465
8.64262272 11.52563184 5.70095190
11.22088952 11.55483402 15.36320501
12.48116414 1.83769270 12.57029461
14.40302772 1.92495684 8.44714954
12.48289272 1.92495684 7.07455933
14.39658743 1.99217432 13.95589744
12.48235785 0.00968762 11.11942839
14.40302772 0.00482184 9.80385465
12.48289272 0.00482184 5.70095190
15.19859633 0.00830082 14.91743690
12.48695680 5.75510051 12.42204376
14.40302772 5.76522684 8.44714954
12.48289272 5.76522684 7.07455933
14.32805336 5.65588207 13.93252896
12.48770304 3.77504962 11.16969498
14.40302772 3.84509184 9.80385465
12.48289272 3.84509184 5.70095190
13.72688198 3.82516361 15.29406381
12.45945939 9.66322347 12.43828706
14.40302772 9.60549684 8.44714954
12.48289272 9.60549684 7.07455933
14.30870009 9.68923946 13.96905318
12.48295847 7.70284306 11.11602415
14.40302772 7.68536184 9.80385465
12.48289272 7.68536184 5.70095190
13.37405871 7.65070725 14.64411821
12.45795017 13.54910236 12.57094258
14.40302772 13.44576684 8.44714954
12.48289272 13.44576684 7.07455933
14.39236805 13.38694128 13.95236218
12.47731035 11.62139067 11.16303398
14.40302772 11.52563184 9.80385465
12.48289272 11.52563184 5.70095190
13.62630669 11.61609370 15.43023436
11.01710022 11.50829640 17.91752473
11.69281124 10.23372277 18.42930727
9.54082040 11.42231660 18.17816354
13.69342632 11.82177580 16.83986324
11.47123672 12.50298471 18.99742846
--------------------------------------------------------------------------------------------------------
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 170283. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12472. 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 1591
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 0.0339: real time 0.0339
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 1.3097: real time 1.3225
SETDIJ: cpu time 0.0960: real time 0.0960
EDDAV: cpu time 8.3285: real time 13.2617
DOS: cpu time 0.0083: real time 0.0174
--------------------------------------------
LOOP: cpu time 9.7455: real time 14.7009
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1528768E+04 (-0.1224690E+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 = 25716.48151143
-Hartree energ DENC = -38284.05985013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.58477426
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.00974490
eigenvalues EBANDS = -418.83873144
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1528.76835710 eV
energy without entropy = 1528.77810200 energy(sigma->0) = 1528.77160540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 17.5610: real time 28.6621
DOS: cpu time 0.0042: real time 0.0149
--------------------------------------------
LOOP: cpu time 17.5658: real time 28.6776
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2026503E+04 (-0.1941588E+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 = 25716.48151143
-Hartree energ DENC = -38284.05985013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.58477426
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.07055825
eigenvalues EBANDS = -2445.42234154
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.73494985 eV
energy without entropy = -497.80550811 energy(sigma->0) = -497.75846927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 13.8986: real time 38.2339
DOS: cpu time 0.0233: real time 0.0810
--------------------------------------------
LOOP: cpu time 13.9227: real time 38.3157
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1683052E+03 (-0.1638740E+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 = 25716.48151143
-Hartree energ DENC = -38284.05985013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.58477426
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.25942613
eigenvalues EBANDS = -2613.39757686
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -666.04016956 eV
energy without entropy = -665.78074343 energy(sigma->0) = -665.95369418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 20.5951: real time 28.0741
DOS: cpu time 0.0021: real time 0.0052
--------------------------------------------
LOOP: cpu time 20.5978: real time 28.0809
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.8652560E+01 (-0.8587436E+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 = 25716.48151143
-Hartree energ DENC = -38284.05985013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.58477426
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.25013430
eigenvalues EBANDS = -2622.05942859
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.69272945 eV
energy without entropy = -674.44259515 energy(sigma->0) = -674.60935135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 11.7216: real time 21.8569
DOS: cpu time 0.0022: real time 0.0044
CHARGE: cpu time 0.1513: real time 0.5137
MIXING: cpu time 0.0620: real time 0.2914
--------------------------------------------
LOOP: cpu time 11.9378: real time 22.6673
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2039062E+00 (-0.2034153E+00)
number of electron 519.9999939 magnetization
augmentation part -30.7951801 magnetization
Broyden mixing:
rms(total) = 0.40948E+01 rms(broyden)= 0.40945E+01
rms(prec ) = 0.42749E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25716.48151143
-Hartree energ DENC = -38284.05985013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.58477426
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.25089353
eigenvalues EBANDS = -2622.26257555
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.89663564 eV
energy without entropy = -674.64574211 energy(sigma->0) = -674.81300446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.6105: real time 2.6073
SETDIJ: cpu time 0.0607: real time 0.2560
EDDAV: cpu time 7.6005: real time 20.1126
DOS: cpu time 0.0187: real time 0.0370
CHARGE: cpu time 0.2167: real time 3.0217
MIXING: cpu time 0.1937: real time 0.2151
--------------------------------------------
LOOP: cpu time 8.7020: real time 26.2658
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1315905E+02 (-0.1994633E+01)
number of electron 519.9999933 magnetization
augmentation part -30.4040452 magnetization
Broyden mixing:
rms(total) = 0.24312E+01 rms(broyden)= 0.24312E+01
rms(prec ) = 0.25088E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3376
2.3376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25716.48151143
-Hartree energ DENC = -38532.97893652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1200.17469882
PAW double counting = 25060.29889024 -22797.02880913
entropy T*S EENTRO = -0.06519864
eigenvalues EBANDS = -2368.55244563
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -661.73758495 eV
energy without entropy = -661.67238631 energy(sigma->0) = -661.71585207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 1.3039: real time 1.8075
SETDIJ: cpu time 0.0921: real time 0.1508
EDDAV: cpu time 16.8200: real time 27.5484
DOS: cpu time 0.0086: real time 0.0323
CHARGE: cpu time 0.1412: real time 2.2993
MIXING: cpu time 0.0424: real time 0.0424
--------------------------------------------
LOOP: cpu time 18.4109: real time 31.8834
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.3384095E+01 (-0.1616520E+01)
number of electron 519.9999937 magnetization
augmentation part -30.0643229 magnetization
Broyden mixing:
rms(total) = 0.58431E+00 rms(broyden)= 0.58424E+00
rms(prec ) = 0.82507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5775
0.7111 2.4438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25716.48151143
-Hartree energ DENC = -38722.20608303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1178.90875499
PAW double counting = 52739.67267505 -50483.39831966
entropy T*S EENTRO = -0.13983778
eigenvalues EBANDS = -2190.13678326
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.35349014 eV
energy without entropy = -658.21365236 energy(sigma->0) = -658.30687754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.9275: real time 0.9395
SETDIJ: cpu time 0.4126: real time 0.4122
EDDAV: cpu time 11.1863: real time 18.9419
DOS: cpu time 0.0083: real time 0.1066
CHARGE: cpu time 0.1576: real time 2.8385
MIXING: cpu time 0.0589: real time 0.1345
--------------------------------------------
LOOP: cpu time 12.7522: real time 23.3741
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.2032930E+00 (-0.6567084E+00)
number of electron 519.9999926 magnetization
augmentation part -30.0135596 magnetization
Broyden mixing:
rms(total) = 0.35166E+00 rms(broyden)= 0.35157E+00
rms(prec ) = 0.49174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2527
2.4694 0.7899 0.4988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25716.48151143
-Hartree energ DENC = -38751.78612351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1176.46772837
PAW double counting = 56646.93730091 -54390.88818745
entropy T*S EENTRO = -0.02333922
eigenvalues EBANDS = -2162.68573304
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658.15019713 eV
energy without entropy = -658.12685792 energy(sigma->0) = -658.14241739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 1.1012: real time 1.2282
SETDIJ: cpu time 0.0966: real time 0.0966
EDDAV: cpu time 13.3188: real time 24.4087
DOS: cpu time 0.0025: real time 0.0081
CHARGE: cpu time 0.2372: real time 4.1056
MIXING: cpu time 0.0538: real time 0.1149
--------------------------------------------
LOOP: cpu time 14.8362: real time 30.0137
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.2348399E+00 (-0.1753729E+00)
number of electron 519.9999929 magnetization
augmentation part -30.0152076 magnetization
Broyden mixing:
rms(total) = 0.21097E+00 rms(broyden)= 0.21093E+00
rms(prec ) = 0.27305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1786
2.4568 0.9131 0.9131 0.4312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25716.48151143
-Hartree energ DENC = -38752.61996874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.65947877
PAW double counting = 57994.53504455 -55738.23321150
entropy T*S EENTRO = -0.06549116
eigenvalues EBANDS = -2162.63586513
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.91535719 eV
energy without entropy = -657.84986604 energy(sigma->0) = -657.89352681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 1.0138: real time 1.7711
SETDIJ: cpu time 0.0982: real time 0.2581
EDDAV: cpu time 17.8125: real time 26.4635
DOS: cpu time 0.0013: real time 0.0019
CHARGE: cpu time 0.2933: real time 3.0689
MIXING: cpu time 0.0828: real time 0.2618
--------------------------------------------
LOOP: cpu time 19.3062: real time 31.8296
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.1000726E-01 (-0.6941002E-01)
number of electron 519.9999930 magnetization
augmentation part -30.0250475 magnetization
Broyden mixing:
rms(total) = 0.17165E+00 rms(broyden)= 0.17163E+00
rms(prec ) = 0.23743E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1282
2.3893 1.2233 1.2233 0.4840 0.3212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25716.48151143
-Hartree energ DENC = -38756.52778931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.57165699
PAW double counting = 58103.72140274 -55847.20324061
entropy T*S EENTRO = -0.06705502
eigenvalues EBANDS = -2159.02062429
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.90534993 eV
energy without entropy = -657.83829491 energy(sigma->0) = -657.88299826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 1.1545: real time 2.4235
SETDIJ: cpu time 0.1002: real time 0.1565
EDDAV: cpu time 9.9751: real time 18.2827
DOS: cpu time 0.0125: real time 0.0402
CHARGE: cpu time 0.1767: real time 2.6637
MIXING: cpu time 0.0750: real time 0.2035
--------------------------------------------
LOOP: cpu time 11.4955: real time 23.7715
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.3070538E-01 (-0.2944882E-01)
number of electron 519.9999930 magnetization
augmentation part -30.0357237 magnetization
Broyden mixing:
rms(total) = 0.10313E+00 rms(broyden)= 0.10311E+00
rms(prec ) = 0.13767E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1017
2.2918 1.4270 1.4270 0.7133 0.4553 0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25716.48151143
-Hartree energ DENC = -38765.47701766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.59538817
PAW double counting = 57874.99187801 -55618.14164906
entropy T*S EENTRO = -0.07410768
eigenvalues EBANDS = -2150.34197352
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.87464455 eV
energy without entropy = -657.80053687 energy(sigma->0) = -657.84994199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 2.0602: real time 4.7744
SETDIJ: cpu time 0.2146: real time 0.4690
EDDAV: cpu time 19.5561: real time 36.1098
DOS: cpu time 0.0057: real time 0.0107
CHARGE: cpu time 0.1342: real time 2.3468
MIXING: cpu time 0.0564: real time 0.1242
--------------------------------------------
LOOP: cpu time 22.0288: real time 43.8368
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.5654132E-02 (-0.1327845E-01)
number of electron 519.9999930 magnetization
augmentation part -30.0436729 magnetization
Broyden mixing:
rms(total) = 0.65897E-01 rms(broyden)= 0.65883E-01
rms(prec ) = 0.87962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0985
1.9631 1.9631 1.6410 0.9504 0.4449 0.4449 0.2821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25716.48151143
-Hartree energ DENC = -38771.48941581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.56260920
PAW double counting = 57661.64733258 -55404.61954788
entropy T*S EENTRO = -0.07887660
eigenvalues EBANDS = -2144.52948705
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.86899042 eV
energy without entropy = -657.79011381 energy(sigma->0) = -657.84269821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.6988: real time 3.0345
SETDIJ: cpu time 0.0525: real time 0.1856
EDDAV: cpu time 15.2207: real time 21.8086
DOS: cpu time 0.0184: real time 0.0356
CHARGE: cpu time 0.1559: real time 0.6275
MIXING: cpu time 0.1155: real time 0.1872
--------------------------------------------
LOOP: cpu time 16.2703: real time 25.8908
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1806128E-02 (-0.5575256E-02)
number of electron 519.9999930 magnetization
augmentation part -30.0479411 magnetization
Broyden mixing:
rms(total) = 0.40478E-01 rms(broyden)= 0.40472E-01
rms(prec ) = 0.55478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0823
2.2207 2.2207 1.4085 0.8985 0.7530 0.5081 0.3635 0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25716.48151143
-Hartree energ DENC = -38777.29244774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.43625281
PAW double counting = 57466.86491919 -55209.71341342
entropy T*S EENTRO = -0.08074023
eigenvalues EBANDS = -2138.97286282
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.86718429 eV
energy without entropy = -657.78644405 energy(sigma->0) = -657.84027088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 1.5350: real time 2.2869
SETDIJ: cpu time 0.0969: real time 0.2279
EDDAV: cpu time 17.8020: real time 26.7277
DOS: cpu time 0.0289: real time 0.0558
CHARGE: cpu time 1.3803: real time 1.8898
MIXING: cpu time 1.2083: real time 1.2458
--------------------------------------------
LOOP: cpu time 22.0531: real time 32.4355
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.3613953E-03 (-0.2233210E-02)
number of electron 519.9999930 magnetization
augmentation part -30.0491031 magnetization
Broyden mixing:
rms(total) = 0.32371E-01 rms(broyden)= 0.32365E-01
rms(prec ) = 0.49142E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0715
2.3178 2.3178 1.4007 1.0293 1.0293 0.4575 0.4575 0.3508 0.2831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25716.48151143
-Hartree energ DENC = -38781.88675475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.29530208
PAW double counting = 57407.14363160 -55149.95934662
entropy T*S EENTRO = -0.07827281
eigenvalues EBANDS = -2134.55439178
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.86682289 eV
energy without entropy = -657.78855008 energy(sigma->0) = -657.84073196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 9.1812: real time 10.5453
SETDIJ: cpu time 0.5212: real time 1.1472
EDDAV: cpu time 10.4636: real time 18.2120
DOS: cpu time 0.0027: real time 0.0261
CHARGE: cpu time 0.1847: real time 4.0371
MIXING: cpu time 0.1268: real time 0.1631
--------------------------------------------
LOOP: cpu time 20.4852: real time 34.1359
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1082663E-02 (-0.1465404E-02)
number of electron 519.9999930 magnetization
augmentation part -30.0487996 magnetization
Broyden mixing:
rms(total) = 0.22895E-01 rms(broyden)= 0.22890E-01
rms(prec ) = 0.34821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0926
2.4555 2.4555 1.5757 1.1996 1.1996 0.5451 0.5451 0.3754 0.2815 0.2928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 115.70992877
Ewald energy TEWEN = 25716.48151143
-Hartree energ DENC = -38785.80149553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1175.17359604
PAW double counting = 57358.05991369 -55100.86795966
entropy T*S EENTRO = -0.07951275
eigenvalues EBANDS = -2130.76670348
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -657.86574023 eV
energy without entropy = -657.78622747 energy(sigma->0) = -657.83923598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 1.6985: real time 1.8324
SETDIJ: cpu time 0.1184: real time 0.1224