vasp.6.1.1 19Jun20 (build Jun 25 2020 01:51:59) gamma-only
MD_VERSION_INFO: Compiled 2020-06-25T08:51:59-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gam from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.06.24 21:59:51
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 Cl 06Sep2000
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 Cl 06Sep2000
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] = [ 8.14, 16.47] = [ 18.53, 75.95] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 8.135 159.560 0.59E-04 0.24E-03 0.14E-06
0 7 8.135 115.863 0.57E-04 0.24E-03 0.14E-06
1 7 8.135 88.339 0.37E-03 0.73E-03 0.10E-06
1 7 8.135 48.592 0.36E-03 0.71E-03 0.10E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 8.14, 16.47] = [ 18.53, 75.95] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 8.135 168.010 0.81E-04 0.25E-03 0.15E-06
0 7 8.135 164.674 0.79E-04 0.25E-03 0.14E-06
1 7 8.135 69.222 0.47E-03 0.95E-03 0.99E-07
1 7 8.135 56.786 0.47E-03 0.93E-03 0.97E-07
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 8.21, 16.42] = [ 18.87, 75.48] Ry
Optimized for a Real-space Cutoff 1.81 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 8.209 18.925 0.31E-03 0.76E-03 0.97E-06
0 9 8.209 11.970 0.28E-03 0.72E-03 0.93E-06
1 8 8.209 4.344 0.30E-03 0.14E-02 0.88E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0041 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 2 EATOM= -409.7259
kinetic energy error for atom= 0.0483 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0728 (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 0.067 0.127 0.602- 13 2.34 4 2.36 100 2.39 5 2.40
2 0.191 0.121 0.406- 6 2.35 14 2.35 3 2.36 35 2.36
3 0.066 0.121 0.341- 2 2.36 98 2.36 15 2.36 7 2.36
4 0.190 0.114 0.670- 16 2.34 1 2.36 8 2.38 33 2.40
5 0.066 0.996 0.540- 6 2.39 102 2.39 25 2.40 1 2.40
6 0.191 0.996 0.471- 37 2.31 26 2.35 2 2.35 5 2.39
7 0.066 0.996 0.275- 3 2.36 27 2.36
8 0.152 0.996 0.738- 104 2.34 28 2.37 4 2.38
9 0.064 0.371 0.608- 13 2.37 21 2.38 12 2.38 108 2.39
10 0.191 0.371 0.406- 14 2.35 22 2.35 11 2.36 43 2.36
11 0.066 0.371 0.341- 10 2.36 106 2.36 23 2.36 15 2.36
12 0.196 0.370 0.668- 16 2.33 24 2.33 9 2.38 41 2.41
13 0.066 0.250 0.537- 1 2.34 110 2.36 14 2.36 9 2.37
14 0.191 0.246 0.471- 2 2.35 10 2.35 45 2.35 13 2.36
15 0.066 0.246 0.275- 3 2.36 11 2.36
16 0.260 0.242 0.704- 12 2.33 48 2.33 4 2.34
17 0.064 0.620 0.607- 29 2.37 21 2.37 20 2.38 116 2.39
18 0.191 0.621 0.406- 22 2.35 30 2.35 19 2.36 51 2.36
19 0.066 0.621 0.341- 18 2.36 114 2.36 31 2.36 23 2.36
20 0.195 0.623 0.668- 32 2.33 24 2.33 17 2.38 49 2.41
21 0.066 0.496 0.540- 17 2.37 9 2.38 118 2.39 22 2.39
22 0.191 0.496 0.471- 53 2.33 18 2.35 10 2.35 21 2.39
23 0.066 0.496 0.275- 11 2.36 19 2.36
24 0.265 0.496 0.702- 56 2.31 20 2.33 12 2.33
25 0.067 0.865 0.602- 29 2.33 28 2.36 124 2.37 5 2.40
26 0.191 0.871 0.406- 6 2.35 30 2.35 27 2.36 59 2.36
27 0.066 0.871 0.341- 26 2.36 122 2.36 31 2.36 7 2.36
28 0.189 0.878 0.670- 32 2.34 25 2.36 8 2.37 57 2.40
29 0.066 0.742 0.537- 25 2.33 30 2.35 126 2.36 17 2.37
30 0.191 0.746 0.471- 29 2.35 26 2.35 18 2.35 61 2.35
31 0.066 0.746 0.275- 19 2.36 27 2.36
32 0.260 0.751 0.704- 20 2.33 64 2.33 28 2.34
33 0.317 0.115 0.603- 37 2.33 36 2.36 45 2.38 4 2.40
34 0.441 0.121 0.406- 38 2.35 46 2.35 35 2.36 67 2.36
35 0.316 0.121 0.341- 2 2.36 34 2.36 39 2.36 47 2.36
36 0.441 0.127 0.669- 40 2.34 33 2.36 48 2.37 65 2.38
37 0.316 0.996 0.534- 6 2.31 38 2.32 57 2.33 33 2.33
38 0.441 0.996 0.471- 37 2.32 34 2.35 58 2.35 69 2.39
39 0.316 0.996 0.275- 35 2.36 59 2.36
40 0.504 0.996 0.703- 72 2.32 36 2.34 60 2.34
41 0.320 0.370 0.597- 53 2.34 45 2.34 44 2.36 12 2.41
42 0.441 0.371 0.406- 46 2.35 54 2.35 43 2.36 75 2.36
43 0.316 0.371 0.341- 10 2.36 42 2.36 47 2.36 55 2.36
44 0.435 0.370 0.671- 41 2.36 56 2.38 48 2.39 73 2.39
45 0.316 0.241 0.537- 41 2.34 14 2.35 46 2.36 33 2.38
46 0.441 0.246 0.471- 34 2.35 42 2.35 77 2.35 45 2.36
47 0.316 0.246 0.275- 35 2.36 43 2.36
48 0.405 0.246 0.737- 16 2.33 36 2.37 44 2.39
49 0.319 0.622 0.597- 53 2.34 61 2.35 52 2.36 20 2.41
50 0.441 0.621 0.406- 54 2.35 62 2.35 51 2.36 83 2.36
51 0.316 0.621 0.341- 18 2.36 50 2.36 55 2.36 63 2.36
52 0.435 0.622 0.671- 49 2.36 56 2.38 64 2.39 81 2.39
53 0.317 0.496 0.534- 54 2.32 22 2.33 41 2.34 49 2.34
54 0.441 0.496 0.471- 53 2.32 50 2.35 42 2.35 85 2.40
55 0.316 0.496 0.275- 43 2.36 51 2.36
56 0.409 0.496 0.734- 24 2.31 44 2.38 52 2.38
57 0.317 0.877 0.603- 37 2.33 60 2.36 61 2.38 28 2.40
58 0.441 0.871 0.406- 38 2.35 62 2.35 59 2.36 91 2.36
59 0.316 0.871 0.341- 26 2.36 58 2.36 39 2.36 63 2.36
60 0.441 0.865 0.669- 40 2.34 57 2.36 64 2.37 89 2.39
61 0.316 0.751 0.537- 49 2.35 30 2.35 62 2.36 57 2.38
62 0.441 0.746 0.471- 50 2.35 58 2.35 93 2.35 61 2.36
63 0.316 0.746 0.275- 51 2.36 59 2.36
64 0.405 0.746 0.736- 32 2.33 60 2.37 52 2.39
65 0.567 0.128 0.602- 77 2.33 68 2.36 36 2.38 69 2.40
66 0.691 0.121 0.406- 70 2.35 78 2.35 67 2.36 99 2.36
67 0.566 0.121 0.341- 34 2.36 66 2.36 71 2.36 79 2.36
68 0.690 0.115 0.669- 80 2.35 72 2.36 65 2.36 97 2.40
69 0.566 0.996 0.540- 70 2.39 38 2.39 65 2.40 89 2.40
70 0.691 0.996 0.471- 101 2.32 90 2.35 66 2.35 69 2.39
71 0.566 0.996 0.275- 67 2.36 91 2.36
72 0.649 0.994 0.733- 40 2.32 68 2.36 92 2.37
73 0.564 0.372 0.608- 77 2.37 85 2.37 76 2.38 44 2.39
74 0.691 0.371 0.406- 78 2.35 86 2.35 75 2.36 107 2.36
75 0.566 0.371 0.341- 42 2.36 74 2.36 79 2.36 87 2.36
76 0.695 0.370 0.668- 88 2.32 80 2.33 73 2.38 105 2.41
77 0.566 0.251 0.537- 65 2.33 78 2.35 46 2.35 73 2.37
78 0.691 0.246 0.471- 66 2.35 74 2.35 77 2.35 109 2.36
79 0.566 0.246 0.275- 67 2.36 75 2.36
80 0.761 0.242 0.703- 76 2.33 112 2.33 68 2.35
81 0.565 0.621 0.608- 93 2.38 85 2.38 84 2.38 52 2.39
82 0.691 0.621 0.406- 86 2.35 94 2.35 83 2.36 115 2.36
83 0.566 0.621 0.341- 50 2.36 82 2.36 87 2.36 95 2.36
84 0.697 0.625 0.667- 88 2.33 96 2.36 113 2.38 81 2.38
85 0.566 0.496 0.540- 73 2.37 81 2.38 54 2.40 86 2.40
86 0.691 0.496 0.471- 117 2.33 82 2.35 74 2.35 85 2.40
87 0.566 0.496 0.275- 75 2.36 83 2.36
88 0.762 0.497 0.704- 120 2.32 76 2.32 84 2.33
89 0.567 0.865 0.603- 93 2.34 92 2.37 60 2.39 69 2.40
90 0.691 0.871 0.406- 70 2.35 94 2.35 91 2.36 123 2.36
91 0.566 0.871 0.341- 58 2.36 90 2.36 71 2.36 95 2.36
92 0.691 0.873 0.670- 89 2.37 72 2.37 121 2.37 96 2.38
93 0.566 0.742 0.537- 89 2.34 94 2.35 62 2.35 81 2.38
94 0.691 0.746 0.471- 125 2.35 90 2.35 82 2.35 93 2.35
95 0.566 0.746 0.275- 83 2.36 91 2.36
96 0.740 0.748 0.727- 129 2.35 84 2.36 92 2.38 128 2.42
97 0.817 0.115 0.603- 101 2.33 100 2.37 109 2.39 68 2.40
98 0.941 0.121 0.406- 102 2.35 110 2.35 3 2.36 99 2.36
99 0.816 0.121 0.341- 66 2.36 98 2.36 103 2.36 111 2.36
100 0.941 0.127 0.669- 104 2.35 97 2.37 112 2.37 1 2.39
101 0.816 0.996 0.534- 121 2.31 70 2.32 102 2.32 97 2.33
102 0.941 0.996 0.471- 101 2.32 98 2.35 122 2.35 5 2.39
103 0.816 0.996 0.275- 99 2.36 123 2.36
104 0.006 0.997 0.706- 8 2.34 100 2.35 124 2.35
105 0.819 0.371 0.597- 117 2.34 109 2.35 108 2.36 76 2.41
106 0.941 0.371 0.406- 110 2.35 118 2.35 11 2.36 107 2.36
107 0.816 0.371 0.341- 74 2.36 106 2.36 111 2.36 119 2.36
108 0.935 0.371 0.672- 105 2.36 120 2.38 112 2.38 9 2.39
109 0.816 0.242 0.537- 105 2.35 110 2.36 78 2.36 97 2.39
110 0.941 0.246 0.471- 98 2.35 106 2.35 13 2.36 109 2.36
111 0.816 0.246 0.275- 99 2.36 107 2.36
112 0.906 0.246 0.736- 80 2.33 100 2.37 108 2.38
113 0.818 0.623 0.597- 117 2.33 125 2.34 116 2.35 84 2.38
114 0.941 0.621 0.406- 118 2.35 126 2.35 19 2.36 115 2.36
115 0.816 0.621 0.341- 82 2.36 114 2.36 119 2.36 127 2.36
116 0.934 0.619 0.670- 113 2.35 128 2.36 120 2.37 17 2.39
117 0.817 0.497 0.534- 118 2.32 86 2.33 113 2.33 105 2.34
118 0.941 0.496 0.471- 117 2.32 114 2.35 106 2.35 21 2.39
119 0.816 0.496 0.275- 107 2.36 115 2.36
120 0.907 0.496 0.736- 88 2.32 116 2.37 108 2.38
121 0.816 0.878 0.603- 101 2.31 124 2.36 92 2.37 125 2.38
122 0.941 0.871 0.406- 102 2.35 126 2.35 123 2.36 27 2.36
123 0.816 0.871 0.341- 90 2.36 122 2.36 103 2.36 127 2.36
124 0.942 0.868 0.668- 104 2.35 128 2.36 121 2.36 25 2.37
125 0.816 0.752 0.536- 113 2.34 94 2.35 126 2.36 121 2.38
126 0.941 0.746 0.471- 114 2.35 122 2.35 29 2.36 125 2.36
127 0.816 0.746 0.275- 115 2.36 123 2.36
128 0.898 0.746 0.728- 133 1.50 124 2.36 116 2.36 96 2.42
129 0.683 0.735 0.831- 132 1.49 130 2.07 131 2.07 96 2.35
130 0.718 0.841 0.887- 129 2.07
131 0.731 0.623 0.873- 129 2.07
132 0.586 0.729 0.832- 129 1.49
133 0.931 0.746 0.796- 128 1.50
LATTYP: Found a simple tetragonal cell.
ALAT = 15.3610800000
C/A-ratio = 1.3581024251
Lattice vectors:
A1 = ( 15.3610800000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.3610800000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 20.8619200000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4922.6366
direct lattice vectors reciprocal lattice vectors
15.361080000 0.000000000 0.000000000 0.065099589 0.000000000 0.000000000
0.000000000 15.361080000 0.000000000 0.000000000 0.065099589 0.000000000
0.000000000 0.000000000 20.861920000 0.000000000 0.000000000 0.047934227
length of vectors
15.361080000 15.361080000 20.861920000 0.065099589 0.065099589 0.047934227
position of ions in fractional coordinates (direct lattice)
0.067126880 0.127056630 0.602361610
0.191253550 0.121233510 0.406449500
0.066253550 0.121233510 0.340655450
0.189632870 0.114437820 0.670226600
0.066441200 0.996176470 0.539652120
0.191253550 0.996233510 0.471482110
0.066253550 0.996233510 0.274812640
0.151582460 0.996146130 0.737992550
0.064310940 0.371489770 0.607550510
0.191253550 0.371233510 0.406449500
0.066253550 0.371233510 0.340655450
0.195747910 0.369713650 0.667987630
0.066248670 0.250486910 0.536810640
0.191253550 0.246233510 0.471482110
0.066253550 0.246233510 0.274812640
0.260095710 0.241592900 0.703811400
0.064333440 0.620487450 0.607176620
0.191253550 0.621233510 0.406449500
0.066253550 0.621233510 0.340655450
0.195447250 0.622522350 0.668188610
0.066145250 0.495922680 0.539987040
0.191253550 0.496233510 0.471482110
0.066253550 0.496233510 0.274812640
0.265451910 0.496157480 0.701648580
0.067305300 0.864852000 0.601848170
0.191253550 0.871233510 0.406449500
0.066253550 0.871233510 0.340655450
0.189442840 0.877977060 0.670167620
0.066457620 0.741510590 0.536611990
0.191253550 0.746233510 0.471482110
0.066253550 0.746233510 0.274812640
0.259758570 0.750792890 0.703794240
0.316506430 0.114843370 0.603046570
0.441253550 0.121233510 0.406449500
0.316253550 0.121233510 0.340655450
0.440868500 0.127276640 0.668901170
0.316036530 0.996105860 0.533658530
0.441253550 0.996233510 0.471482110
0.316253550 0.996233510 0.274812640
0.503531950 0.996268050 0.702968370
0.319636270 0.369874070 0.596999040
0.441253550 0.371233510 0.406449500
0.316253550 0.371233510 0.340655450
0.435023460 0.370012440 0.671360100
0.316027380 0.241118730 0.536789750
0.441253550 0.246233510 0.471482110
0.316253550 0.246233510 0.274812640
0.405098600 0.246098210 0.736658630
0.319414880 0.622361650 0.597105480
0.441253550 0.621233510 0.406449500
0.316253550 0.621233510 0.340655450
0.435248250 0.622107510 0.671163840
0.316601140 0.496126620 0.534263040
0.441253550 0.496233510 0.471482110
0.316253550 0.496233510 0.274812640
0.409259870 0.496133170 0.734474170
0.316580860 0.877420240 0.603028330
0.441253550 0.871233510 0.406449500
0.316253550 0.871233510 0.340655450
0.440604120 0.865080540 0.669013220
0.316095540 0.751130190 0.536665850
0.441253550 0.746233510 0.471482110
0.316253550 0.746233510 0.274812640
0.404710020 0.745991770 0.736355230
0.566629490 0.127550660 0.601998570
0.691253550 0.121233510 0.406449500
0.566253550 0.121233510 0.340655450
0.689691820 0.114723870 0.669256420
0.566311780 0.996009750 0.539946000
0.691253550 0.996233510 0.471482110
0.566253550 0.996233510 0.274812640
0.649159410 0.994295480 0.732542540
0.564290300 0.371576310 0.607534400
0.691253550 0.371233510 0.406449500
0.566253550 0.371233510 0.340655450
0.695489600 0.370072890 0.668315100
0.566368960 0.250903460 0.536604280
0.691253550 0.246233510 0.471482110
0.566253550 0.246233510 0.274812640
0.760545840 0.241725690 0.703465500
0.565081420 0.620964620 0.607850880
0.691253550 0.621233510 0.406449500
0.566253550 0.621233510 0.340655450
0.697267890 0.624852370 0.667354610
0.566119940 0.496322670 0.540299620
0.691253550 0.496233510 0.471482110
0.566253550 0.496233510 0.274812640
0.762243120 0.497124460 0.703575510
0.567067350 0.864914280 0.602681480
0.691253550 0.871233510 0.406449500
0.566253550 0.871233510 0.340655450
0.691331020 0.872810510 0.669752770
0.566268660 0.741670630 0.536710060
0.691253550 0.746233510 0.471482110
0.566253550 0.746233510 0.274812640
0.740404140 0.748228950 0.726915710
0.817130320 0.115084170 0.602871930
0.941253550 0.121233510 0.406449500
0.816253550 0.121233510 0.340655450
0.941257300 0.126880480 0.669440300
0.816120280 0.995880010 0.533881880
0.941253550 0.996233510 0.471482110
0.816253550 0.996233510 0.274812640
0.005581500 0.997431320 0.705592390
0.819423650 0.370793150 0.597398020
0.941253550 0.371233510 0.406449500
0.816253550 0.371233510 0.340655450
0.935047230 0.370869410 0.671581700
0.816330080 0.242029160 0.537013800
0.941253550 0.246233510 0.471482110
0.816253550 0.246233510 0.274812640
0.905618350 0.246346790 0.736269050
0.818367010 0.623211670 0.596524000
0.941253550 0.621233510 0.406449500
0.816253550 0.621233510 0.340655450
0.934358060 0.618799560 0.669794780
0.816611870 0.497039730 0.534241280
0.941253550 0.496233510 0.471482110
0.816253550 0.496233510 0.274812640
0.906856090 0.495883840 0.735647010
0.816096380 0.877770860 0.602723860
0.941253550 0.871233510 0.406449500
0.816253550 0.871233510 0.340655450
0.941620650 0.868471170 0.667880930
0.815920410 0.751785530 0.536468970
0.941253550 0.746233510 0.471482110
0.816253550 0.746233510 0.274812640
0.898171370 0.745692870 0.728126090
0.683045730 0.735325300 0.830924980
0.717756690 0.841150550 0.886508300
0.731060720 0.623326070 0.873261150
0.585970990 0.729199450 0.831815790
0.931490800 0.746483210 0.795923550
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= 336
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 = 344064
max r-space proj IRMAX = 1780 max aug-charges IRDMAX= 2536
dimension x,y,z NGX = 64 NGY = 64 NGZ = 84
dimension x,y,z NGXF= 128 NGYF= 128 NGZF= 168
support grid NGXF= 128 NGYF= 128 NGZF= 168
ions per type = 129 2 2
NGX,Y,Z is equivalent to a cutoff of 6.93, 6.93, 6.69 a.u.
NGXF,Y,Z is equivalent to a cutoff of 13.85, 13.85, 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 = 262.5 eV 19.29 Ry 4.39 a.u. 20.29 20.29 27.56*2*pi/ulx,y,z
ENINI = 262.5 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 -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 35.45 1.00
Ionic Valenz
ZVAL = 4.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.99 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 532.0000 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 = 0.74E-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 = 0.779793 1.473595 8.273396 0.608077
Thomas-Fermi vector in A = 1.882971
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 70
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 : 262.47
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)
0.06712688 0.12705663 0.60236161
0.19125355 0.12123351 0.40644950
0.06625355 0.12123351 0.34065545
0.18963287 0.11443782 0.67022660
0.06644120 0.99617647 0.53965212
0.19125355 0.99623351 0.47148211
0.06625355 0.99623351 0.27481264
0.15158246 0.99614613 0.73799255
0.06431094 0.37148977 0.60755051
0.19125355 0.37123351 0.40644950
0.06625355 0.37123351 0.34065545
0.19574791 0.36971365 0.66798763
0.06624867 0.25048691 0.53681064
0.19125355 0.24623351 0.47148211
0.06625355 0.24623351 0.27481264
0.26009571 0.24159290 0.70381140
0.06433344 0.62048745 0.60717662
0.19125355 0.62123351 0.40644950
0.06625355 0.62123351 0.34065545
0.19544725 0.62252235 0.66818861
0.06614525 0.49592268 0.53998704
0.19125355 0.49623351 0.47148211
0.06625355 0.49623351 0.27481264
0.26545191 0.49615748 0.70164858
0.06730530 0.86485200 0.60184817
0.19125355 0.87123351 0.40644950
0.06625355 0.87123351 0.34065545
0.18944284 0.87797706 0.67016762
0.06645762 0.74151059 0.53661199
0.19125355 0.74623351 0.47148211
0.06625355 0.74623351 0.27481264
0.25975857 0.75079289 0.70379424
0.31650643 0.11484337 0.60304657
0.44125355 0.12123351 0.40644950
0.31625355 0.12123351 0.34065545
0.44086850 0.12727664 0.66890117
0.31603653 0.99610586 0.53365853
0.44125355 0.99623351 0.47148211
0.31625355 0.99623351 0.27481264
0.50353195 0.99626805 0.70296837
0.31963627 0.36987407 0.59699904
0.44125355 0.37123351 0.40644950
0.31625355 0.37123351 0.34065545
0.43502346 0.37001244 0.67136010
0.31602738 0.24111873 0.53678975
0.44125355 0.24623351 0.47148211
0.31625355 0.24623351 0.27481264
0.40509860 0.24609821 0.73665863
0.31941488 0.62236165 0.59710548
0.44125355 0.62123351 0.40644950
0.31625355 0.62123351 0.34065545
0.43524825 0.62210751 0.67116384
0.31660114 0.49612662 0.53426304
0.44125355 0.49623351 0.47148211
0.31625355 0.49623351 0.27481264
0.40925987 0.49613317 0.73447417
0.31658086 0.87742024 0.60302833
0.44125355 0.87123351 0.40644950
0.31625355 0.87123351 0.34065545
0.44060412 0.86508054 0.66901322
0.31609554 0.75113019 0.53666585
0.44125355 0.74623351 0.47148211
0.31625355 0.74623351 0.27481264
0.40471002 0.74599177 0.73635523
0.56662949 0.12755066 0.60199857
0.69125355 0.12123351 0.40644950
0.56625355 0.12123351 0.34065545
0.68969182 0.11472387 0.66925642
0.56631178 0.99600975 0.53994600
0.69125355 0.99623351 0.47148211
0.56625355 0.99623351 0.27481264
0.64915941 0.99429548 0.73254254
0.56429030 0.37157631 0.60753440
0.69125355 0.37123351 0.40644950
0.56625355 0.37123351 0.34065545
0.69548960 0.37007289 0.66831510
0.56636896 0.25090346 0.53660428
0.69125355 0.24623351 0.47148211
0.56625355 0.24623351 0.27481264
0.76054584 0.24172569 0.70346550
0.56508142 0.62096462 0.60785088
0.69125355 0.62123351 0.40644950
0.56625355 0.62123351 0.34065545
0.69726789 0.62485237 0.66735461
0.56611994 0.49632267 0.54029962
0.69125355 0.49623351 0.47148211
0.56625355 0.49623351 0.27481264
0.76224312 0.49712446 0.70357551
0.56706735 0.86491428 0.60268148
0.69125355 0.87123351 0.40644950
0.56625355 0.87123351 0.34065545
0.69133102 0.87281051 0.66975277
0.56626866 0.74167063 0.53671006
0.69125355 0.74623351 0.47148211
0.56625355 0.74623351 0.27481264
0.74040414 0.74822895 0.72691571
0.81713032 0.11508417 0.60287193
0.94125355 0.12123351 0.40644950
0.81625355 0.12123351 0.34065545
0.94125730 0.12688048 0.66944030
0.81612028 0.99588001 0.53388188
0.94125355 0.99623351 0.47148211
0.81625355 0.99623351 0.27481264
0.00558150 0.99743132 0.70559239
0.81942365 0.37079315 0.59739802
0.94125355 0.37123351 0.40644950
0.81625355 0.37123351 0.34065545
0.93504723 0.37086941 0.67158170
0.81633008 0.24202916 0.53701380
0.94125355 0.24623351 0.47148211
0.81625355 0.24623351 0.27481264
0.90561835 0.24634679 0.73626905
0.81836701 0.62321167 0.59652400
0.94125355 0.62123351 0.40644950
0.81625355 0.62123351 0.34065545
0.93435806 0.61879956 0.66979478
0.81661187 0.49703973 0.53424128
0.94125355 0.49623351 0.47148211
0.81625355 0.49623351 0.27481264
0.90685609 0.49588384 0.73564701
0.81609638 0.87777086 0.60272386
0.94125355 0.87123351 0.40644950
0.81625355 0.87123351 0.34065545
0.94162065 0.86847117 0.66788093
0.81592041 0.75178553 0.53646897
0.94125355 0.74623351 0.47148211
0.81625355 0.74623351 0.27481264
0.89817137 0.74569287 0.72812609
0.68304573 0.73532530 0.83092498
0.71775669 0.84115055 0.88650830
0.73106072 0.62332607 0.87326115
0.58597099 0.72919945 0.83181579
0.93149080 0.74648321 0.79592355
position of ions in cartesian coordinates (Angst):
1.03114137 1.95172706 12.56641972
2.93786108 1.86227765 8.47931695
1.01772608 1.86227765 7.10672675
2.91296569 1.75788851 13.98221371
1.02060859 15.30234645 11.25817936
2.93786108 15.30322265 9.83602206
1.01772608 15.30322265 5.73311931
2.32847029 15.30188039 15.39594154
0.98788549 5.70648408 12.67467014
2.93786108 5.70254765 8.47931695
1.01772608 5.70254765 7.10672675
3.00689931 5.67920095 13.93550450
1.01765112 3.84774946 11.19890063
2.93786108 3.78241265 9.83602206
1.01772608 3.78241265 5.73311931
3.99535101 3.71112786 14.68285712
0.98823112 9.53135736 12.66687007
2.93786108 9.54281765 8.47931695
1.01772608 9.54281765 7.10672675
3.00228084 9.56261562 13.93969733
1.01606248 7.61790796 11.26516643
2.93786108 7.62268265 9.83602206
1.01772608 7.62268265 5.73311931
4.07762803 7.62151474 14.63773654
1.03388210 13.28506076 12.55570837
2.93786108 13.38308765 8.47931695
1.01772608 13.38308765 7.10672675
2.91004662 13.48667586 13.98098328
1.02086082 11.39040349 11.19475641
2.93786108 11.46295265 9.83602206
1.01772608 11.46295265 5.73311931
3.99017217 11.53298965 14.68249913
4.86188059 1.76411819 12.58070930
6.77813108 1.86227765 8.47931695
4.85799608 1.86227765 7.10672675
6.77221630 1.95510665 13.95456270
4.85466242 15.30126180 11.13314156
6.77813108 15.30322265 9.83602206
4.85799608 15.30322265 5.73311931
7.73479457 15.30375322 14.66526990
4.90995831 5.68166518 12.45454621
6.77813108 5.70254765 8.47931695
4.85799608 5.70254765 7.10672675
6.68243017 5.68379069 14.00586070
4.85452187 3.70384410 11.19846482
6.77813108 3.78241265 9.83602206
4.85799608 3.78241265 5.73311931
6.22275200 3.78033429 15.36811341
4.90655752 9.56014709 12.45676676
6.77813108 9.54281765 8.47931695
4.85799608 9.54281765 7.10672675
6.68588319 9.55624323 14.00176634
4.86333544 7.62104070 11.14575280
6.77813108 7.62268265 9.83602206
4.85799608 7.62268265 5.73311931
6.28667360 7.62114132 15.32254138
4.86302392 13.47812250 12.58032878
6.77813108 13.38308765 8.47931695
4.85799608 13.38308765 7.10672675
6.76815514 13.28857138 13.95690027
4.85556888 11.53817094 11.19588003
6.77813108 11.46295265 9.83602206
4.85799608 11.46295265 5.73311931
6.21678299 11.45923926 15.36178390
8.70404093 1.95931589 12.55884601
10.61840108 1.86227765 8.47931695
8.69826608 1.86227765 7.10672675
10.59441122 1.76228254 13.96197389
8.69916056 15.29978545 11.26431026
10.61840108 15.30322265 9.83602206
8.69826608 15.30322265 5.73311931
9.97178963 15.27345241 15.28224387
8.66810844 5.70781342 12.67433405
10.61840108 5.70254765 8.47931695
8.69826608 5.70254765 7.10672675
10.68347138 5.68471927 13.94233615
8.70003890 3.85414812 11.19459556
10.61840108 3.78241265 9.83602206
8.69826608 3.78241265 5.73311931
11.68280549 3.71316766 14.67564098
8.68026090 9.53868720 12.68093643
10.61840108 9.54281765 8.47931695
8.69826608 9.54281765 7.10672675
10.71078784 9.59840724 13.92229849
8.69621369 7.62405224 11.27168745
10.61840108 7.62268265 9.83602206
8.69826608 7.62268265 5.73311931
11.70887755 7.63636860 14.67793600
8.71076693 13.28601745 12.57309282
10.61840108 13.38308765 8.47931695
8.69826608 13.38308765 7.10672675
10.61959110 13.40731207 13.97232871
8.69849819 11.39286188 11.19680233
10.61840108 11.46295265 9.83602206
8.69826608 11.46295265 5.73311931
11.37340723 11.49360476 15.16485739
12.55200422 1.76781714 12.57706597
14.45867108 1.86227765 8.47931695
12.53853608 1.86227765 7.10672675
14.45872869 1.94902120 13.96580998
12.53648891 15.29779250 11.13780107
14.45867108 15.30322265 9.83602206
12.53853608 15.30322265 5.73311931
0.08573787 15.32162230 14.72001199
12.58723224 5.69578324 12.46286970
14.45867108 5.70254765 8.47931695
12.53853608 5.70254765 7.10672675
14.36333530 5.69695468 14.01048370
12.53971167 3.71782929 11.20313893
14.45867108 3.78241265 9.83602206
12.53853608 3.78241265 5.73311931
13.91127592 3.78415275 15.35998602
12.57100111 9.57320432 12.44463597
14.45867108 9.54281765 8.47931695
12.53853608 9.54281765 7.10672675
14.35274891 9.50542955 13.97320512
12.54404026 7.63506706 11.14529884
14.45867108 7.62268265 9.83602206
12.53853608 7.62268265 5.73311931
13.93028895 7.61731134 15.34700907
12.53612178 13.48350840 12.57397695
14.45867108 13.38308765 8.47931695
12.53853608 13.38308765 7.10672675
14.46431013 13.34065512 13.93327853
12.53341869 11.54823767 11.19177273
14.45867108 11.46295265 9.83602206
12.53853608 11.46295265 5.73311931
13.79688227 11.45464783 15.19010824
10.49232010 11.29539076 17.33469046
11.02551794 12.92098089 18.49426523
11.22988220 9.57496163 18.21790425
9.00114726 11.20129109 17.35327447
14.30870470 11.46678831 16.60449343
--------------------------------------------------------------------------------------------------------
use serial FFT for orbitals x direction half grid
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 23772
maximum and minimum number of plane-waves per node : 23772 23772
maximum number of plane-waves: 23772
maximum index in each direction:
IXMAX= 20 IYMAX= 20 IZMAX= 27
IXMIN= 0 IYMIN= -20 IZMIN= -27
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 84 to avoid them
WARNING: aliasing errors must be expected set NGY to 84 to avoid them
WARNING: aliasing errors must be expected set NGZ to 112 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 155092. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9221. kBytes
fftplans : 24745. kBytes
grid : 58261. kBytes
one-center: 204. kBytes
wavefun : 32661. kBytes
INWAV: cpu time 0.0000: real time 0.0000
Broyden mixing: mesh for mixing (old mesh)
NGX = 41 NGY = 41 NGZ = 55
(NGX =128 NGY =128 NGZ =168)
gives a total of 92455 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 532.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1679
Maximum index for augmentation-charges 590 (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 0.0167: real time 0.0167
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.6008: real time 0.6009
SETDIJ: cpu time 0.0309: real time 0.0309
EDDAV: cpu time 10.2890: real time 10.2961
--------------------------------------------
LOOP: cpu time 10.9215: real time 10.9286
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2634053E+04 (-0.1438574E+05)
number of electron 532.0000000 magnetization
augmentation part 532.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 124.37497269
Ewald energy TEWEN = 24153.03689539
-Hartree energ DENC = -37498.89701396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1177.84425864
PAW double counting = 12022.78931983 -9753.50118899
entropy T*S EENTRO = -0.01690382
eigenvalues EBANDS = 624.82391653
atomic energy EATOM = 14139.28756476
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2634.05330379 eV
energy without entropy = 2634.07020761 energy(sigma->0) = 2634.05893839
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------