vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.06.20 20:39:08
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 7.94, 16.07] = [ 17.64, 72.34] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 7.937 159.560 0.97E-04 0.31E-03 0.13E-06
0 7 7.937 115.863 0.95E-04 0.31E-03 0.13E-06
1 7 7.937 88.339 0.40E-03 0.66E-03 0.12E-06
1 7 7.937 48.592 0.39E-03 0.64E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 7.87, 16.08] = [ 17.33, 72.37] Ry
Optimized for a Real-space Cutoff 1.85 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 7.867 18.925 0.30E-03 0.75E-03 0.10E-05
0 9 7.867 11.611 0.29E-03 0.73E-03 0.99E-06
1 8 7.867 4.196 0.27E-03 0.13E-02 0.91E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0052 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0868 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.063 0.131 0.602- 13 2.35 100 2.38 4 2.40 5 2.41
2 0.188 0.125 0.404- 6 2.35 14 2.35 3 2.36 35 2.36
3 0.063 0.125 0.338- 2 2.36 98 2.36 15 2.36 7 2.36
4 0.190 0.134 0.669- 8 2.33 33 2.36 16 2.38 1 2.40
5 0.062 0.001 0.538- 102 2.40 6 2.40 25 2.40 1 2.41
6 0.188 0.000 0.469- 37 2.32 26 2.35 2 2.35 5 2.40
7 0.063 0.000 0.272- 3 2.36 27 2.36
8 0.133 0.004 0.708- 104 2.28 28 2.33 4 2.33
9 0.064 0.375 0.606- 21 2.38 13 2.38 108 2.38 12 2.40
10 0.188 0.375 0.404- 14 2.35 22 2.35 11 2.36 43 2.36
11 0.063 0.375 0.338- 10 2.36 106 2.36 23 2.36 15 2.36
12 0.193 0.366 0.669- 24 2.32 16 2.38 41 2.39 9 2.40
13 0.063 0.254 0.535- 1 2.35 14 2.36 110 2.36 9 2.38
14 0.188 0.250 0.469- 45 2.35 10 2.35 2 2.35 13 2.36
15 0.063 0.250 0.272- 3 2.36 11 2.36
16 0.229 0.250 0.739- 48 2.35 12 2.38 4 2.38
17 0.062 0.624 0.603- 29 2.36 21 2.36 20 2.37 116 2.38
18 0.188 0.625 0.404- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.063 0.625 0.338- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.192 0.623 0.665- 32 2.32 24 2.33 17 2.37 49 2.41
21 0.063 0.499 0.538- 17 2.36 9 2.38 118 2.40 22 2.40
22 0.188 0.500 0.469- 53 2.33 18 2.35 10 2.35 21 2.40
23 0.063 0.500 0.272- 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 0.599- 29 2.33 28 2.36 124 2.36 5 2.40
26 0.188 0.875 0.404- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.063 0.875 0.338- 26 2.36 122 2.36 31 2.36 7 2.36
28 0.187 0.875 0.665- 8 2.33 32 2.34 25 2.36 57 2.38
29 0.063 0.746 0.534- 25 2.33 126 2.35 30 2.35 17 2.36
30 0.188 0.750 0.469- 18 2.35 26 2.35 29 2.35 61 2.36
31 0.063 0.750 0.272- 19 2.36 27 2.36
32 0.258 0.749 0.702- 20 2.32 64 2.33 28 2.34
33 0.312 0.120 0.600- 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 2.35 65 2.36 33 2.37
37 0.312 0.001 0.531- 6 2.32 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 0.272- 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 0.374 0.595- 53 2.35 45 2.35 44 2.39 12 2.39
42 0.438 0.375 0.404- 46 2.35 54 2.35 43 2.36 75 2.36
43 0.313 0.375 0.338- 10 2.36 42 2.36 47 2.36 55 2.36
44 0.433 0.384 0.667- 48 2.32 56 2.38 73 2.38 41 2.39
45 0.312 0.246 0.534- 41 2.35 14 2.35 46 2.36 33 2.38
46 0.438 0.250 0.469- 34 2.35 42 2.35 45 2.36 77 2.36
47 0.313 0.250 0.272- 35 2.36 43 2.36
48 0.375 0.253 0.703- 44 2.32 36 2.35 16 2.35
49 0.316 0.626 0.594- 61 2.34 53 2.34 52 2.35 20 2.41
50 0.438 0.625 0.404- 54 2.35 62 2.35 51 2.36 83 2.36
51 0.313 0.625 0.338- 18 2.36 50 2.36 55 2.36 63 2.36
52 0.430 0.624 0.669- 49 2.35 64 2.39 56 2.39 81 2.39
53 0.313 0.500 0.531- 54 2.32 22 2.33 49 2.34 41 2.35
54 0.438 0.500 0.469- 53 2.32 50 2.35 42 2.35 85 2.39
55 0.313 0.500 0.272- 43 2.36 51 2.36
56 0.401 0.502 0.737- 24 2.33 44 2.38 52 2.39
57 0.314 0.882 0.600- 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 2.37
63 0.313 0.750 0.272- 51 2.36 59 2.36
64 0.403 0.748 0.735- 32 2.33 60 2.37 52 2.39
65 0.564 0.132 0.599- 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 0.668- 80 2.33 65 2.36 72 2.38 97 2.40
69 0.563 0.000 0.537- 70 2.39 38 2.39 65 2.39 89 2.40
70 0.688 0.000 0.469- 101 2.34 90 2.35 66 2.35 69 2.39
71 0.563 0.000 0.272- 67 2.36 91 2.36
72 0.646 0.000 0.736- 40 2.33 92 2.37 68 2.38
73 0.563 0.377 0.605- 85 2.37 77 2.38 76 2.38 44 2.38
74 0.688 0.375 0.404- 78 2.35 86 2.35 75 2.36 107 2.36
75 0.563 0.375 0.338- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.693 0.383 0.667- 80 2.32 105 2.37 73 2.38 88 2.39
77 0.563 0.256 0.534- 65 2.33 78 2.36 46 2.36 73 2.38
78 0.688 0.250 0.469- 66 2.35 74 2.35 77 2.36 109 2.37
79 0.563 0.250 0.272- 67 2.36 75 2.36
80 0.746 0.249 0.701- 76 2.32 112 2.33 68 2.33
81 0.561 0.625 0.607- 85 2.38 93 2.38 84 2.38 52 2.39
82 0.688 0.625 0.404- 86 2.35 94 2.35 83 2.36 115 2.36
83 0.563 0.625 0.338- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.692 0.619 0.668- 96 2.32 113 2.37 81 2.38 88 2.39
85 0.562 0.502 0.538- 73 2.37 81 2.38 54 2.39 86 2.40
86 0.688 0.500 0.469- 117 2.33 82 2.35 74 2.35 85 2.40
87 0.563 0.500 0.272- 75 2.36 83 2.36
88 0.725 0.500 0.738- 120 2.34 84 2.39 76 2.39
89 0.562 0.870 0.601- 93 2.34 92 2.37 60 2.40 69 2.40
90 0.688 0.875 0.404- 70 2.35 94 2.35 91 2.36 123 2.36
91 0.563 0.875 0.338- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.684 0.881 0.670- 96 2.33 89 2.37 72 2.37 121 2.39
93 0.563 0.746 0.535- 89 2.34 62 2.37 94 2.37 81 2.38
94 0.688 0.750 0.469- 82 2.35 90 2.35 125 2.36 93 2.37
95 0.563 0.750 0.272- 83 2.36 91 2.36
96 0.732 0.750 0.714- 128 2.31 84 2.32 92 2.33
97 0.813 0.119 0.602- 101 2.34 100 2.37 68 2.40 109 2.40
98 0.938 0.125 0.404- 102 2.35 110 2.35 3 2.36 99 2.36
99 0.813 0.125 0.338- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.938 0.128 0.669- 104 2.35 112 2.37 97 2.37 1 2.38
101 0.813 0.999 0.532- 102 2.33 70 2.34 97 2.34 121 2.37
102 0.938 0.000 0.469- 101 2.33 98 2.35 122 2.35 5 2.40
103 0.813 0.000 0.272- 99 2.36 123 2.36
104 0.986 0.002 0.722- 8 2.28 124 2.33 100 2.35
105 0.812 0.375 0.594- 117 2.34 109 2.35 76 2.37 108 2.39
106 0.938 0.375 0.404- 110 2.35 118 2.35 11 2.36 107 2.36
107 0.813 0.375 0.338- 74 2.36 106 2.36 111 2.36 119 2.36
108 0.932 0.368 0.666- 120 2.33 112 2.35 9 2.38 105 2.39
109 0.813 0.245 0.535- 105 2.35 110 2.36 78 2.37 97 2.40
110 0.938 0.250 0.469- 98 2.35 106 2.35 109 2.36 13 2.36
111 0.813 0.250 0.272- 99 2.36 107 2.36
112 0.892 0.249 0.730- 80 2.33 108 2.35 100 2.37
113 0.810 0.628 0.596- 125 2.34 117 2.36 84 2.37 116 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 0.934 0.627 0.666- 128 2.31 120 2.33 17 2.38 113 2.40
117 0.812 0.502 0.532- 86 2.33 118 2.33 105 2.34 113 2.36
118 0.938 0.500 0.469- 117 2.33 114 2.35 106 2.35 21 2.40
119 0.813 0.500 0.272- 107 2.36 115 2.36
120 0.869 0.498 0.700- 108 2.33 116 2.33 88 2.34
121 0.812 0.880 0.604- 101 2.37 124 2.39 125 2.39 92 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 0.877 0.668- 104 2.33 128 2.33 25 2.36 121 2.39
125 0.812 0.756 0.535- 113 2.34 94 2.36 126 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 0.272- 115 2.36 123 2.36
128 0.882 0.752 0.715- 96 2.31 116 2.31 124 2.33
129 0.748 0.752 0.884- 131 1.48 133 1.49 130 1.49 132 1.52
130 0.769 0.659 0.899- 129 1.49
131 0.661 0.759 0.854- 129 1.48
132 0.817 0.784 0.837- 129 1.52
133 0.755 0.806 0.943- 129 1.49
LATTYP: Found a simple tetragonal cell.
ALAT = 15.3610800000
C/A-ratio = 1.3581024251
Lattice vectors:
A1 = ( 15.3610800000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.3610800000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 20.8619200000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4922.6366
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
position of ions in fractional coordinates (direct lattice)
0.063344210 0.130958280 0.601989860
0.187575950 0.125181730 0.403815870
0.062575950 0.125181730 0.338021820
0.190400050 0.133730830 0.668724650
0.062449530 0.000721270 0.537590860
0.187575950 0.000181730 0.468848480
0.062575950 0.000181730 0.272179010
0.133473650 0.003746870 0.708476950
0.063521390 0.374571530 0.605588610
0.187575950 0.375181730 0.403815870
0.062575950 0.375181730 0.338021820
0.193456510 0.366405170 0.668811220
0.062737700 0.253551850 0.534623570
0.187575950 0.250181730 0.468848480
0.062575950 0.250181730 0.272179010
0.229406660 0.249618770 0.738717540
0.062389250 0.624153750 0.603157730
0.187575950 0.625181730 0.403815870
0.062575950 0.625181730 0.338021820
0.191935770 0.623036480 0.665265760
0.062565750 0.498587750 0.537588540
0.187575950 0.500181730 0.468848480
0.062575950 0.500181730 0.272179010
0.257418620 0.495767460 0.701643750
0.062326430 0.868589020 0.599373010
0.187575950 0.875181730 0.403815870
0.062575950 0.875181730 0.338021820
0.187263050 0.874860510 0.665259980
0.062508940 0.745749600 0.533740950
0.187575950 0.750181730 0.468848480
0.062575950 0.750181730 0.272179010
0.257944880 0.749443980 0.702048690
0.311721450 0.119710270 0.599868410
0.437575950 0.125181730 0.403815870
0.312575950 0.125181730 0.338021820
0.438900410 0.125037560 0.664101870
0.312406480 0.001043340 0.531070690
0.437575950 0.000181730 0.468848480
0.312575950 0.000181730 0.272179010
0.499997150 0.996559630 0.704772190
0.312806230 0.374422580 0.595411990
0.437575950 0.375181730 0.403815870
0.312575950 0.375181730 0.338021820
0.433263200 0.383973610 0.667419560
0.312152200 0.246305940 0.534119440
0.437575950 0.250181730 0.468848480
0.312575950 0.250181730 0.272179010
0.374651220 0.253162530 0.702974720
0.316065110 0.626310770 0.594435590
0.437575950 0.625181730 0.403815870
0.312575950 0.625181730 0.338021820
0.430350730 0.624098570 0.669246820
0.312820860 0.500116780 0.531478570
0.437575950 0.500181730 0.468848480
0.312575950 0.500181730 0.272179010
0.401434310 0.502082590 0.737080520
0.313759680 0.881609710 0.599678010
0.437575950 0.875181730 0.403815870
0.312575950 0.875181730 0.338021820
0.435727490 0.867920630 0.667853780
0.312858870 0.754562360 0.534030980
0.437575950 0.750181730 0.468848480
0.312575950 0.750181730 0.272179010
0.402560720 0.748094450 0.735338870
0.564131770 0.131723300 0.598552360
0.687575950 0.125181730 0.403815870
0.562575950 0.125181730 0.338021820
0.684494960 0.117977770 0.667919620
0.562693290 0.000142020 0.537077270
0.687575950 0.000181730 0.468848480
0.562575950 0.000181730 0.272179010
0.645620820 0.000305320 0.736379480
0.562770180 0.377303620 0.604793740
0.687575950 0.375181730 0.403815870
0.562575950 0.375181730 0.338021820
0.692945130 0.383102360 0.666696190
0.562814240 0.255741130 0.534338190
0.687575950 0.250181730 0.468848480
0.562575950 0.250181730 0.272179010
0.745951310 0.249352050 0.701286170
0.560953750 0.624755340 0.606848560
0.687575950 0.625181730 0.403815870
0.562575950 0.625181730 0.338021820
0.691710540 0.618752360 0.668300270
0.562299360 0.501652030 0.537510980
0.687575950 0.500181730 0.468848480
0.562575950 0.500181730 0.272179010
0.725347610 0.500244030 0.737989750
0.562297980 0.869744150 0.600754810
0.687575950 0.875181730 0.403815870
0.562575950 0.875181730 0.338021820
0.684020690 0.881032490 0.669769030
0.562523660 0.745730020 0.535258260
0.687575950 0.750181730 0.468848480
0.562575950 0.750181730 0.272179010
0.732198470 0.750390140 0.714193410
0.812589370 0.118767550 0.602413720
0.937575950 0.125181730 0.403815870
0.812575950 0.125181730 0.338021820
0.937972450 0.127580950 0.668587640
0.812851810 0.999429900 0.532357090
0.937575950 0.000181730 0.468848480
0.812575950 0.000181730 0.272179010
0.985869660 0.001954510 0.721901980
0.811659500 0.374587100 0.594151550
0.937575950 0.375181730 0.403815870
0.812575950 0.375181730 0.338021820
0.932223770 0.368461480 0.666386220
0.812888660 0.244882110 0.534611810
0.937575950 0.250181730 0.468848480
0.812575950 0.250181730 0.272179010
0.892213370 0.248791450 0.729981190
0.810066750 0.628003370 0.595851650
0.937575950 0.625181730 0.403815870
0.812575950 0.625181730 0.338021820
0.933544340 0.627340770 0.666111090
0.812365450 0.501513720 0.531932510
0.937575950 0.500181730 0.468848480
0.812575950 0.500181730 0.272179010
0.868892190 0.498275740 0.700099930
0.811606840 0.879645970 0.603961320
0.937575950 0.875181730 0.403815870
0.812575950 0.875181730 0.338021820
0.940316100 0.877485760 0.668033650
0.812472270 0.755714130 0.534787160
0.937575950 0.750181730 0.468848480
0.812575950 0.750181730 0.272179010
0.882242350 0.752486740 0.714670800
0.747876710 0.751616970 0.883913260
0.768542770 0.658840800 0.898653540
0.660745050 0.758634790 0.854468830
0.816595380 0.783690350 0.837386840
0.754974450 0.805611430 0.943100190
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 328
number of dos NEDOS = 301 number of ions NIONS = 133
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 302400
max r-space proj IRMAX = 1686 max aug-charges IRDMAX= 2253
dimension x,y,z NGX = 60 NGY = 60 NGZ = 84
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 168
support grid NGXF= 120 NGYF= 120 NGZF= 168
ions per type = 129 4
NGX,Y,Z is equivalent to a cutoff of 6.49, 6.49, 6.69 a.u.
NGXF,Y,Z is equivalent to a cutoff of 12.99, 12.99, 13.39 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 250.0 eV 18.37 Ry 4.29 a.u. 19.80 19.80 26.90*2*pi/ulx,y,z
ENINI = 250.0 initial cutoff
ENAUG = 400.0 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.539E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 1.00
Ionic Valenz
ZVAL = 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00
NELECT = 520.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.76E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 37.01 249.77
Fermi-wavevector in a.u.,A,eV,Ry = 0.773885 1.462431 8.148512 0.598899
Thomas-Fermi vector in A = 1.875825
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 68
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 250.00
volume of cell : 4922.64
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.06334421 0.13095828 0.60198986
0.18757595 0.12518173 0.40381587
0.06257595 0.12518173 0.33802182
0.19040005 0.13373083 0.66872465
0.06244953 0.00072127 0.53759086
0.18757595 0.00018173 0.46884848
0.06257595 0.00018173 0.27217901
0.13347365 0.00374687 0.70847695
0.06352139 0.37457153 0.60558861
0.18757595 0.37518173 0.40381587
0.06257595 0.37518173 0.33802182
0.19345651 0.36640517 0.66881122
0.06273770 0.25355185 0.53462357
0.18757595 0.25018173 0.46884848
0.06257595 0.25018173 0.27217901
0.22940666 0.24961877 0.73871754
0.06238925 0.62415375 0.60315773
0.18757595 0.62518173 0.40381587
0.06257595 0.62518173 0.33802182
0.19193577 0.62303648 0.66526576
0.06256575 0.49858775 0.53758854
0.18757595 0.50018173 0.46884848
0.06257595 0.50018173 0.27217901
0.25741862 0.49576746 0.70164375
0.06232643 0.86858902 0.59937301
0.18757595 0.87518173 0.40381587
0.06257595 0.87518173 0.33802182
0.18726305 0.87486051 0.66525998
0.06250894 0.74574960 0.53374095
0.18757595 0.75018173 0.46884848
0.06257595 0.75018173 0.27217901
0.25794488 0.74944398 0.70204869
0.31172145 0.11971027 0.59986841
0.43757595 0.12518173 0.40381587
0.31257595 0.12518173 0.33802182
0.43890041 0.12503756 0.66410187
0.31240648 0.00104334 0.53107069
0.43757595 0.00018173 0.46884848
0.31257595 0.00018173 0.27217901
0.49999715 0.99655963 0.70477219
0.31280623 0.37442258 0.59541199
0.43757595 0.37518173 0.40381587
0.31257595 0.37518173 0.33802182
0.43326320 0.38397361 0.66741956
0.31215220 0.24630594 0.53411944
0.43757595 0.25018173 0.46884848
0.31257595 0.25018173 0.27217901
0.37465122 0.25316253 0.70297472
0.31606511 0.62631077 0.59443559
0.43757595 0.62518173 0.40381587
0.31257595 0.62518173 0.33802182
0.43035073 0.62409857 0.66924682
0.31282086 0.50011678 0.53147857
0.43757595 0.50018173 0.46884848
0.31257595 0.50018173 0.27217901
0.40143431 0.50208259 0.73708052
0.31375968 0.88160971 0.59967801
0.43757595 0.87518173 0.40381587
0.31257595 0.87518173 0.33802182
0.43572749 0.86792063 0.66785378
0.31285887 0.75456236 0.53403098
0.43757595 0.75018173 0.46884848
0.31257595 0.75018173 0.27217901
0.40256072 0.74809445 0.73533887
0.56413177 0.13172330 0.59855236
0.68757595 0.12518173 0.40381587
0.56257595 0.12518173 0.33802182
0.68449496 0.11797777 0.66791962
0.56269329 0.00014202 0.53707727
0.68757595 0.00018173 0.46884848
0.56257595 0.00018173 0.27217901
0.64562082 0.00030532 0.73637948
0.56277018 0.37730362 0.60479374
0.68757595 0.37518173 0.40381587
0.56257595 0.37518173 0.33802182
0.69294513 0.38310236 0.66669619
0.56281424 0.25574113 0.53433819
0.68757595 0.25018173 0.46884848
0.56257595 0.25018173 0.27217901
0.74595131 0.24935205 0.70128617
0.56095375 0.62475534 0.60684856
0.68757595 0.62518173 0.40381587
0.56257595 0.62518173 0.33802182
0.69171054 0.61875236 0.66830027
0.56229936 0.50165203 0.53751098
0.68757595 0.50018173 0.46884848
0.56257595 0.50018173 0.27217901
0.72534761 0.50024403 0.73798975
0.56229798 0.86974415 0.60075481
0.68757595 0.87518173 0.40381587
0.56257595 0.87518173 0.33802182
0.68402069 0.88103249 0.66976903
0.56252366 0.74573002 0.53525826
0.68757595 0.75018173 0.46884848
0.56257595 0.75018173 0.27217901
0.73219847 0.75039014 0.71419341
0.81258937 0.11876755 0.60241372
0.93757595 0.12518173 0.40381587
0.81257595 0.12518173 0.33802182
0.93797245 0.12758095 0.66858764
0.81285181 0.99942990 0.53235709
0.93757595 0.00018173 0.46884848
0.81257595 0.00018173 0.27217901
0.98586966 0.00195451 0.72190198
0.81165950 0.37458710 0.59415155
0.93757595 0.37518173 0.40381587
0.81257595 0.37518173 0.33802182
0.93222377 0.36846148 0.66638622
0.81288866 0.24488211 0.53461181
0.93757595 0.25018173 0.46884848
0.81257595 0.25018173 0.27217901
0.89221337 0.24879145 0.72998119
0.81006675 0.62800337 0.59585165
0.93757595 0.62518173 0.40381587
0.81257595 0.62518173 0.33802182
0.93354434 0.62734077 0.66611109
0.81236545 0.50151372 0.53193251
0.93757595 0.50018173 0.46884848
0.81257595 0.50018173 0.27217901
0.86889219 0.49827574 0.70009993
0.81160684 0.87964597 0.60396132
0.93757595 0.87518173 0.40381587
0.81257595 0.87518173 0.33802182
0.94031610 0.87748576 0.66803365
0.81247227 0.75571413 0.53478716
0.93757595 0.75018173 0.46884848
0.81257595 0.75018173 0.27217901
0.88224235 0.75248674 0.71467080
0.74787671 0.75161697 0.88391326
0.76854277 0.65884080 0.89865354
0.66074505 0.75863479 0.85446883
0.81659538 0.78369035 0.83738684
0.75497445 0.80561143 0.94310019
position of ions in cartesian coordinates (Angst):
0.97303548 2.01166062 12.55866430
2.88136917 1.92292657 8.42437437
0.96123417 1.92292657 7.05178417
2.92475040 2.05424998 13.95088015
0.95929223 0.01107949 11.21517751
2.88136917 0.00279157 9.78107948
0.96123417 0.00279157 5.67817673
2.05029942 0.05755597 14.78018945
0.97575715 5.75382324 12.63374113
2.88136917 5.76319657 8.42437437
0.96123417 5.76319657 7.05178417
2.97170093 5.62837913 13.95268617
0.96371883 3.89483025 11.15327415
2.88136917 3.84306157 9.78107948
0.96123417 3.84306157 5.67817673
3.52393406 3.83441390 15.41106622
0.95836626 9.58767569 12.58302831
2.88136917 9.60346657 8.42437437
0.96123417 9.60346657 7.05178417
2.94834072 9.57051321 13.87872106
0.96107749 7.65884631 11.21512911
2.88136917 7.68333157 9.78107948
0.96123417 7.68333157 5.67817673
3.95422802 7.61552361 14.63763578
0.95740128 13.34246542 12.50407178
2.88136917 13.44373657 8.42437437
0.96123417 13.44373657 7.05178417
2.87656269 13.43880228 13.87860048
0.96020483 11.45551927 11.13486100
2.88136917 11.52360157 9.78107948
0.96123417 11.52360157 5.67817673
3.96231194 11.51226893 14.64608361
4.78837813 1.83887903 12.51440678
6.72163917 1.92292657 8.42437437
4.80150417 1.92292657 7.05178417
6.74198431 1.92071196 13.85444008
4.79890093 0.01602683 11.07915425
6.72163917 0.00279157 9.78107948
4.80150417 0.00279157 5.67817673
7.68049622 15.30823220 14.70290105
4.80504152 5.75153521 12.42143730
6.72163917 5.76319657 8.42437437
4.80150417 5.76319657 7.05178417
6.65539068 5.89824934 13.92365347
4.79499492 3.78352525 11.14275703
6.72163917 3.84306157 9.78107948
4.80150417 3.84306157 5.67817673
5.75504736 3.88884988 14.66540237
4.85510144 9.62080984 12.40106772
6.72163917 9.60346657 8.42437437
4.80150417 9.60346657 7.05178417
6.61065199 9.58682806 13.96177362
4.80526626 7.68233387 11.08766341
6.72163917 7.68333157 9.78107948
4.80150417 7.68333157 5.67817673
6.16646455 7.71253083 15.37691484
4.81968755 13.54247728 12.51043467
6.72163917 13.44373657 8.42437437
4.80150417 13.44373657 7.05178417
6.69324483 13.33219823 13.93271213
4.80585013 11.59089278 11.14091158
6.72163917 11.52360157 9.78107948
4.80150417 11.52360157 5.67817673
6.18376742 11.49153869 15.34058068
8.66567325 2.02341215 12.48695145
10.56190917 1.92292657 8.42437437
8.64177417 1.92292657 7.05178417
10.51458184 1.81226596 13.93408568
8.64357664 0.00218158 11.20446304
10.56190917 0.00279157 9.78107948
8.64177417 0.00279157 5.67817673
9.91743307 0.00469004 15.36228980
8.64475776 5.79579109 12.61715862
10.56190917 5.76319657 8.42437437
8.64177417 5.76319657 7.05178417
10.64438558 5.88486600 13.90856258
8.64543457 3.92845996 11.14732057
10.56190917 3.84306157 9.78107948
8.64177417 3.84306157 5.67817673
11.45861775 3.83031679 14.63017598
8.61685543 9.59691676 12.66002611
10.56190917 9.60346657 8.42437437
8.64177417 9.60346657 7.05178417
10.62542094 9.50470450 13.94202677
8.63752545 7.70591696 11.21351106
10.56190917 7.68333157 9.78107948
8.64177417 7.68333157 5.67817673
11.14212267 7.68428856 15.39588313
8.63750425 13.36020947 12.53289879
10.56190917 13.44373657 8.42437437
8.64177417 13.44373657 7.05178417
10.50729654 13.53361056 13.97266792
8.64097094 11.45521850 11.16651500
10.56190917 11.52360157 9.78107948
8.64177417 11.52360157 5.67817673
11.24735927 11.52680297 14.89944578
12.48225032 1.82439784 12.56750683
14.40217917 1.92292657 8.42437437
12.48204417 1.92292657 7.05178417
14.40826984 1.95978118 13.94802186
12.48628168 15.35232265 11.10599102
14.40217917 0.00279157 9.78107948
12.48204417 0.00279157 5.67817673
15.14402272 0.03002338 15.06026135
12.46796651 5.75406241 12.39514210
14.40217917 5.76319657 8.42437437
12.48204417 5.76319657 7.05178417
14.31996391 5.65996627 13.90209601
12.48684774 3.76165368 11.15302881
14.40217917 3.84306157 9.78107948
12.48204417 3.84306157 5.67817673
13.70536095 3.82170537 15.22880919
12.44350015 9.64681001 12.43060945
14.40217917 9.60346657 8.42437437
12.48204417 9.60346657 7.05178417
14.34024929 9.63663176 13.89635627
12.47881067 7.70379237 11.09713347
14.40217917 7.68333157 9.78107948
12.48204417 7.68333157 5.67817673
13.34712244 7.65405350 14.60542873
12.46715760 13.51231212 12.59979274
14.40217917 13.44373657 8.42437437
12.48204417 13.44373657 7.05178417
14.44427084 13.47912896 13.93646456
12.48045154 11.60858521 11.15668695
14.40217917 11.52360157 9.78107948
12.48204417 11.52360157 5.67817673
13.55219532 11.55900901 14.90940506
11.48819397 11.54564841 18.44012772
11.80564697 10.12050624 18.74763826
10.14975757 11.65344970 17.82586037
12.54378696 12.03833016 17.46949727
11.59722292 12.37506163 19.67488072
--------------------------------------------------------------------------------------------------------
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 170284. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12473. kBytes
fftplans : 21749. kBytes
grid : 46310. kBytes
one-center: 408. kBytes
wavefun : 59344. kBytes
INWAV: cpu time 0.0003: real time 0.0003
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ = 53
(NGX =120 NGY =120 NGZ =168)
gives a total of 80613 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 520.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1594
Maximum index for augmentation-charges 519 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.104
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0261: real time 0.0264
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.6143: real time 0.6195
SETDIJ: cpu time 0.0428: real time 0.0429
EDDAV: cpu time 11.7230: real time 11.8344
DOS: cpu time 0.0006: real time 0.0006
--------------------------------------------
LOOP: cpu time 12.3835: real time 12.5002
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1530345E+04 (-0.1224946E+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 = 25706.23466395
-Hartree energ DENC = -38269.13416958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.27386379
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.01764347
eigenvalues EBANDS = -422.24442655
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1530.34450696 eV
energy without entropy = 1530.36215043 energy(sigma->0) = 1530.35038812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 13.6476: real time 13.6703
DOS: cpu time 0.0007: real time 0.0007
--------------------------------------------
LOOP: cpu time 13.6488: real time 13.6715
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2028433E+04 (-0.1942874E+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 = 25706.23466395
-Hartree energ DENC = -38269.13416958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.27386379
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = 0.00797389
eigenvalues EBANDS = -2450.70270081
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.08814994 eV
energy without entropy = -498.09612383 energy(sigma->0) = -498.09080791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 13.2933: real time 13.3164
DOS: cpu time 0.0007: real time 0.0007
--------------------------------------------
LOOP: cpu time 13.2944: real time 13.3175
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1674503E+03 (-0.1629739E+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 = 25706.23466395
-Hartree energ DENC = -38269.13416958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1214.27386379
PAW double counting = 11376.50626006 -9107.00841578
entropy T*S EENTRO = -0.18658412
eigenvalues EBANDS = -2617.95843709
atomic energy EATOM = 13344.57217335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -665.53844423 eV
energy without entropy = -665.35186011 energy(sigma->0) = -665.47624952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------